103904189 Marvin 03131108150D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 5 > 103904189 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 343.81 > 2.69 > 5 > 3 > 86.72 > 0.67 > 251.19 > 0.79 > 1.26 > 398.11 > 7.94 > 199.53 > 63.10 > 79.43 > 2.51 > 1995.26 > 158.49 > 12.59 > 794.33 > 1584.89 > 63.10 > 50.12 > 1995.26 > 794.33 > 199.53 > 50.12 > 251.19 > 1258.93 > 7.94 > 251.19 > 31.62 > 50.12 > 39.81 > 3981.07 > 251.19 > 251.19 > 100.00 > 6309.57 > 398.11 > 398.11 > 79.43 > 25.12 > 1000.00 > 1995.26 > 1000.00 > 125.89 > 31.62 > 15.85 > 15.85 > 63.10 > 6309.57 > 1258.93 > 7.94 > 100.00 > 501.19 > 794.33 > 501.19 > 1000.00 > 3162.28 > 398.11 > 251.19 > 3981.07 > 3162.28 > 1995.26 > 5011.87 > 10000.00 > 398.11 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1258.93 > 398.11 > 158.49 > 50.12 > 5.01 > 158.49 > 50.12 > 1584.89 > 794.33 > 63.10 > 31.62 > 31.62 > 0.16 > 12.59 > 1584.89 > 316.23 > 630.96 > 630.96 > 31.62 > 79.43 > 39.81 > 50.12 > 3.16 > 39.81 > 794.33 > 501.19 > 199.53 > 7.94 > 63.10 > 199.53 > 19.95 > 100.00 > 1995.26 > 39.81 > 1584.89 > 125.89 > 39.81 > 158.49 > 5.01 > 398.11 > 1000.00 > 3981.07 > 1258.93 > 2511.89 > 398.11 > 79.43 > 199.53 > 501.19 > 100.00 > 19.95 > 10000.00 > 3162.28 > 3162.28 > 3981.07 > 158.49 > 125.89 > 10000.00 > 1000.00 > 794.33 > 1995.26 > 100.00 > 1000.00 > 794.33 > 794.33 > 199.53 > 794.33 > 251.19 > 1000.00 > 1258.93 > 1258.93 > 2511.89 > 158.49 > 10.00 > 630.96 > 3162.28 > 1258.93 $$$$ 103904190 Marvin 03131108150D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 6 > 103904190 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 342.83 > 2.4 > 5 > 3 > 92.51 > 0.68 > 50.12 > 5.01 > 7.94 > 125.89 > 15.85 > 50.12 > 25.12 > 15.85 > 3981.07 > 3981.07 > 6.31 > 6309.57 > 630.96 > 398.11 > 398.11 > 2511.89 > 2511.89 > 794.33 > 158.49 > 794.33 > 3162.28 > 2.00 > 125.89 > 19.95 > 31.62 > 63.10 > 19.95 > 1995.26 > 1258.93 > 3162.28 > 63.10 > 3162.28 > 794.33 > 1584.89 > 39.81 > 1258.93 > 501.19 > 125.89 > 39.81 > 7.94 > 5.01 > 0.79 > 3.16 > 6309.57 > 1995.26 > 1.26 > 12.59 > 251.19 > 1584.89 > 6309.57 > 1995.26 > 2511.89 > 1.00 > 3981.07 > 2.00 > 3.16 > 79.43 > 251.19 > 0.32 > 31.62 > 39.81 > 19.95 > 31.62 > 50.12 > 630.96 > 6309.57 > 2511.89 > 199.53 > 3.16 > 1584.89 > 1995.26 > 630.96 $$$$ 103904191 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 13 19 2 0 0 0 0 M END > 7 > 103904191 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 271.7 > 2.36 > 2 > 2 > 71.77 > 0.42 > 630.96 > 199.53 > 158.49 > 1584.89 > 6.31 > 1995.26 > 3981.07 > 1258.93 > 3.98 > 3981.07 > 1000.00 > 2511.89 > 3981.07 > 1584.89 > 630.96 > 794.33 > 2511.89 > 1000.00 > 1995.26 > 3981.07 > 398.11 > 3981.07 > 6309.57 > 100.00 > 630.96 > 398.11 > 630.96 > 251.19 > 50.12 > 3981.07 > 1584.89 > 3162.28 > 794.33 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 1995.26 > 1995.26 > 501.19 > 79.43 > 398.11 > 158.49 > 199.53 > 3981.07 > 2511.89 > 398.11 > 1584.89 > 501.19 > 1584.89 > 1995.26 > 794.33 > 2511.89 > 2511.89 > 1584.89 > 7943.28 > 100.00 > 1258.93 > 5011.87 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1258.93 > 2511.89 > 1995.26 > 794.33 > 251.19 > 398.11 > 794.33 > 79.43 > 501.19 > 1584.89 > 3162.28 > 79.43 > 199.53 > 1995.26 > 316.23 > 501.19 > 1584.89 > 6309.57 > 3162.28 > 1584.89 > 39.81 > 630.96 > 7943.28 > 100.00 > 100.00 > 6309.57 > 794.33 > 794.33 > 199.53 > 794.33 > 1995.26 > 251.19 > 1995.26 > 199.53 > 1995.26 > 79.43 > 1584.89 > 1584.89 > 39.81 > 1584.89 > 100.00 > 630.96 > 158.49 > 1995.26 > 10000.00 > 2511.89 > 1584.89 > 251.19 > 630.96 > 1584.89 > 251.19 > 316.23 > 630.96 > 10000.00 > 630.96 > 1584.89 > 3981.07 > 3162.28 > 2511.89 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 12.59 > 158.49 > 1584.89 > 630.96 > 1995.26 > 630.96 > 1584.89 > 158.49 > 1584.89 > 1584.89 > 794.33 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 794.33 > 501.19 > 1000.00 > 3981.07 > 630.96 $$$$ 103904192 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 6 15 1 0 0 0 0 2 15 2 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 10 > 103904192 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 334.8 > 4.34 > 3 > 2 > 53.6 > 0.62 > 25.12 > 100.00 > 7943.28 > 3.98 > 158.49 > 199.53 > 63.10 > 3.98 > 316.23 > 199.53 > 39.81 > 10.00 > 10.00 > 1995.26 > 31.62 > 7.94 > 1000.00 > 63.10 > 3162.28 > 1995.26 > 10000.00 > 158.49 > 501.19 > 31.62 > 1995.26 > 158.49 > 3.98 > 19.95 > 158.49 > 79.43 > 199.53 > 25.12 > 316.23 > 1584.89 > 316.23 > 1995.26 > 3162.28 > 251.19 > 7943.28 > 1995.26 > 251.19 > 3981.07 > 7943.28 > 1258.93 > 5011.87 > 7943.28 > 199.53 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 630.96 > 316.23 > 10.00 > 398.11 > 158.49 > 398.11 > 50.12 > 5011.87 > 79.43 > 100.00 > 15.85 > 19.95 > 1584.89 > 15.85 > 6.31 > 19.95 > 63.10 > 50.12 > 100.00 > 630.96 > 158.49 > 6309.57 > 3981.07 > 5011.87 > 2.51 > 7.94 > 398.11 > 251.19 > 15.85 > 79.43 > 79.43 > 158.49 > 1258.93 > 199.53 > 25.12 > 1584.89 > 63.10 > 398.11 > 1995.26 > 6309.57 > 10000.00 > 5011.87 > 79.43 > 5011.87 > 125.89 > 10.00 > 1000.00 > 63.10 > 10000.00 > 2511.89 > 3162.28 > 1584.89 > 199.53 > 630.96 > 10000.00 > 3162.28 > 158.49 > 1584.89 > 1995.26 > 199.53 > 1584.89 > 1000.00 > 316.23 > 1258.93 > 5.01 > 501.19 $$$$ 103904193 Marvin 03131108150D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 14 > 103904193 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 343.81 > 2.69 > 5 > 3 > 86.72 > 0.64 > 251.19 > 0.79 > 1.26 > 398.11 > 7.94 > 199.53 > 63.10 > 79.43 > 2.00 > 2.51 > 1995.26 > 158.49 > 12.59 > 794.33 > 1584.89 > 63.10 > 50.12 > 1995.26 > 794.33 > 199.53 > 50.12 > 251.19 > 1258.93 > 7.94 > 251.19 > 31.62 > 50.12 > 39.81 > 3.16 > 3981.07 > 251.19 > 251.19 > 100.00 > 6309.57 > 398.11 > 398.11 > 79.43 > 25.12 > 1000.00 > 1995.26 > 1000.00 > 125.89 > 31.62 > 15.85 > 15.85 > 63.10 > 6309.57 > 1258.93 > 7.94 > 100.00 > 501.19 > 794.33 > 501.19 > 1000.00 > 1995.26 > 3162.28 > 398.11 > 251.19 > 3981.07 > 3162.28 > 1995.26 > 5011.87 > 10000.00 > 398.11 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1258.93 > 398.11 > 1000.00 > 3.98 > 158.49 > 50.12 > 5.01 > 158.49 > 50.12 > 1584.89 > 794.33 > 63.10 > 31.62 > 31.62 > 0.16 > 12.59 > 1584.89 > 316.23 > 630.96 > 630.96 > 31.62 > 79.43 > 39.81 > 50.12 > 3.16 > 39.81 > 794.33 > 501.19 > 199.53 > 7.94 > 63.10 > 199.53 > 19.95 > 100.00 > 1995.26 > 39.81 > 1584.89 > 125.89 > 39.81 > 158.49 > 5.01 > 398.11 > 1000.00 > 3981.07 > 1258.93 > 2511.89 > 398.11 > 79.43 > 3162.28 > 199.53 > 501.19 > 100.00 > 19.95 > 10000.00 > 3162.28 > 3162.28 > 3981.07 > 158.49 > 125.89 > 10000.00 > 1000.00 > 7943.28 > 794.33 > 1995.26 > 100.00 > 1000.00 > 794.33 > 794.33 > 199.53 > 794.33 > 251.19 > 1000.00 > 1258.93 > 1258.93 > 2511.89 > 158.49 > 10.00 > 630.96 > 3162.28 > 1258.93 $$$$ 103904194 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 16 23 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 10 24 2 0 0 0 0 6 25 1 0 0 0 0 2 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 16 > 103904194 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 349.33 > 3.89 > 2 > 2 > 57.78 > 0.15 > 7943.28 > 1584.89 > 1258.93 > 6309.57 > 1258.93 > 501.19 > 5011.87 > 398.11 > 100.00 > 794.33 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 6309.57 > 158.49 > 1584.89 > 6309.57 > 1995.26 > 5011.87 > 100.00 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 2511.89 > 1584.89 > 1584.89 > 1258.93 > 3981.07 > 6309.57 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 316.23 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1000.00 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 1995.26 > 316.23 > 7943.28 > 1000.00 > 1258.93 > 1995.26 > 630.96 > 251.19 > 5011.87 > 1258.93 > 794.33 > 1995.26 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 1000.00 > 3981.07 > 5011.87 > 1258.93 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 316.23 > 2511.89 > 1584.89 > 1584.89 > 3162.28 > 6309.57 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 251.19 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 398.11 > 1995.26 > 3981.07 > 100.00 > 1258.93 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1000.00 > 251.19 > 5011.87 > 251.19 $$$$ 103904195 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 16 23 1 0 0 0 0 13 23 2 0 0 0 0 23 24 1 0 0 0 0 10 24 2 0 0 0 0 M END > 18 > 103904195 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 313.35 > 3.21 > 2 > 2 > 71.77 > 0.49 > 3162.28 > 39.81 > 398.11 > 5011.87 > 1258.93 > 25.12 > 1000.00 > 125.89 > 31.62 > 398.11 > 79.43 > 158.49 > 1995.26 > 1584.89 > 125.89 > 199.53 > 794.33 > 501.19 > 6309.57 > 398.11 > 501.19 > 1000.00 > 199.53 > 1584.89 > 19.95 > 630.96 > 1995.26 > 125.89 > 7943.28 > 63.10 > 501.19 > 1584.89 > 1258.93 > 125.89 > 1000.00 > 316.23 > 316.23 > 630.96 > 1995.26 > 15.85 > 3162.28 > 158.49 > 7943.28 > 251.19 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 5011.87 > 398.11 > 1584.89 > 199.53 > 1258.93 > 1584.89 > 1995.26 > 63.10 > 125.89 > 100.00 > 398.11 > 794.33 > 79.43 > 1258.93 > 5011.87 > 63.10 > 50.12 > 794.33 > 630.96 > 316.23 > 398.11 > 3981.07 > 3981.07 > 6309.57 > 3162.28 > 7943.28 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 630.96 > 199.53 > 251.19 > 7943.28 > 7943.28 > 79.43 > 1258.93 > 1258.93 > 1995.26 > 398.11 > 1584.89 > 79.43 > 63.10 > 501.19 > 2511.89 > 7943.28 > 1258.93 > 7943.28 > 10000.00 > 5011.87 > 158.49 > 7943.28 > 3981.07 > 100.00 > 31.62 > 398.11 > 1995.26 > 10000.00 > 251.19 > 3162.28 > 3981.07 > 6309.57 > 3981.07 > 10000.00 > 794.33 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 39.81 > 501.19 > 251.19 > 501.19 > 79.43 > 7943.28 > 501.19 > 79.43 > 3981.07 > 1258.93 > 63.10 > 50.12 $$$$ 103904196 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 18 25 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 12 26 2 0 0 0 0 M END > 19 > 103904196 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 349.33 > 3.89 > 2 > 2 > 57.78 > 0.3 > 7943.28 > 1584.89 > 316.23 > 3981.07 > 1258.93 > 5011.87 > 3981.07 > 398.11 > 63.10 > 3.16 > 1000.00 > 501.19 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 12.59 > 6309.57 > 199.53 > 50.12 > 3162.28 > 630.96 > 6309.57 > 501.19 > 2511.89 > 31.62 > 5011.87 > 5011.87 > 1258.93 > 7943.28 > 1000.00 > 1584.89 > 1258.93 > 794.33 > 1584.89 > 1995.26 > 1584.89 > 5011.87 > 630.96 > 398.11 > 3162.28 > 1584.89 > 1995.26 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 630.96 > 251.19 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 79.43 > 1995.26 > 5011.87 > 630.96 > 794.33 > 630.96 > 1584.89 > 6309.57 > 63.10 > 5011.87 > 630.96 > 501.19 > 1000.00 > 1258.93 > 3981.07 > 1584.89 > 5011.87 > 5011.87 > 6309.57 > 1584.89 > 1995.26 > 1258.93 > 7943.28 > 398.11 > 794.33 > 1258.93 > 3981.07 > 5011.87 > 630.96 > 7943.28 > 7943.28 > 630.96 > 1995.26 > 6309.57 > 15.85 > 1258.93 > 1584.89 > 1000.00 > 3981.07 > 1258.93 > 3162.28 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 3.16 > 630.96 > 10000.00 > 501.19 > 794.33 > 1000.00 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 3981.07 > 2511.89 > 398.11 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 125.89 > 251.19 > 1258.93 > 5011.87 > 31.62 > 501.19 > 7943.28 > 1584.89 > 794.33 > 3981.07 > 1000.00 > 125.89 > 7943.28 > 10.00 $$$$ 103904197 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 2 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 28 > 103904197 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 327.81 > 3.93 > 4 > 2 > 66.48 > 0.28 > 6309.57 > 3.98 > 794.33 > 3981.07 > 1258.93 > 1584.89 > 1584.89 > 501.19 > 19.95 > 7.94 > 3981.07 > 398.11 > 1000.00 > 794.33 > 3981.07 > 794.33 > 1000.00 > 1995.26 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 199.53 > 1258.93 > 125.89 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 1995.26 > 1995.26 > 158.49 > 1995.26 > 5011.87 > 1995.26 > 251.19 > 1995.26 > 1258.93 > 6309.57 > 1995.26 > 15.85 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 3162.28 > 2511.89 > 3162.28 > 1258.93 > 501.19 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 1995.26 > 125.89 > 794.33 > 158.49 > 316.23 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 1258.93 > 501.19 > 125.89 > 0.50 > 199.53 > 1584.89 > 125.89 > 39.81 > 31.62 > 100.00 > 50.12 > 158.49 > 398.11 > 7.94 > 79.43 > 6309.57 > 3981.07 > 5011.87 > 251.19 > 7943.28 > 1000.00 > 199.53 > 2511.89 > 1995.26 > 1000.00 > 1584.89 > 1584.89 > 31.62 > 398.11 > 7.94 > 1258.93 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 10000.00 > 398.11 > 6309.57 > 1584.89 > 63.10 > 10000.00 > 501.19 > 3162.28 > 3981.07 > 2511.89 > 1258.93 > 10000.00 > 794.33 > 7943.28 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 1995.26 > 251.19 > 1584.89 > 7943.28 > 1584.89 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 125.89 > 630.96 > 3981.07 > 3981.07 $$$$ 103904198 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 11 15 2 0 0 0 0 M END > 29 > 103904198 > 22477600 > PubChem > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 194.23 > 2.69 > 1 > 1 > 28.68 > 0.13 > 25118.86 > 1258.93 > 398.11 > 12589.25 > 10000.00 > 12589.25 > 10000.00 > 5011.87 > 3981.07 > 25118.86 > 50118.72 > 6309.57 > 39810.72 > 19952.62 > 19952.62 > 199.53 > 1000.00 > 3981.07 > 630.96 > 7943.28 > 10000.00 > 3981.07 > 10000.00 > 3162.28 > 50118.72 > 100000.00 > 79432.82 > 79432.82 > 50118.72 > 158.49 > 25118.86 > 5011.87 > 39810.72 > 6309.57 > 10000.00 > 251.19 > 6309.57 > 6309.57 > 63095.73 > 15848.93 > 316.23 > 100000.00 > 7943.28 > 100000.00 > 10000.00 > 2511.89 > 19952.62 $$$$ 103904199 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 30 > 103904199 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 370.88 > 3.37 > 5 > 2 > 69.72 > 0.55 > 100.00 > 15.85 > 5.01 > 39.81 > 501.19 > 251.19 > 63.10 > 39.81 > 25.12 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 630.96 > 794.33 > 1584.89 > 2511.89 > 2511.89 > 1258.93 > 1584.89 > 1258.93 > 5011.87 > 15.85 > 501.19 > 199.53 > 316.23 > 316.23 > 39.81 > 3981.07 > 1000.00 > 3981.07 > 79.43 > 3162.28 > 1584.89 > 1995.26 > 50.12 > 2511.89 > 1000.00 > 251.19 > 79.43 > 25.12 > 15.85 > 7.94 > 25.12 > 6309.57 > 2511.89 > 1.26 > 63.10 > 794.33 > 1584.89 > 6309.57 > 1995.26 > 3162.28 > 2.51 > 3981.07 > 2.51 > 3.16 > 79.43 > 1258.93 > 0.32 > 25.12 > 63.10 > 31.62 > 10.00 > 125.89 > 158.49 > 1584.89 > 1584.89 > 6309.57 > 2511.89 > 398.11 > 10.00 > 3981.07 > 3981.07 > 2511.89 $$$$ 103904200 Marvin 03131108150D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 32 > 103904200 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 342.83 > 2.4 > 5 > 3 > 92.51 > 0.71 > 50.12 > 5.01 > 7.94 > 125.89 > 15.85 > 50.12 > 25.12 > 15.85 > 3981.07 > 3981.07 > 6.31 > 6309.57 > 630.96 > 398.11 > 398.11 > 2511.89 > 2511.89 > 794.33 > 158.49 > 794.33 > 3162.28 > 2.00 > 125.89 > 19.95 > 31.62 > 63.10 > 19.95 > 1995.26 > 1258.93 > 3162.28 > 63.10 > 3162.28 > 794.33 > 1584.89 > 39.81 > 1258.93 > 501.19 > 125.89 > 39.81 > 7.94 > 5.01 > 0.79 > 3.16 > 6309.57 > 1995.26 > 1.26 > 12.59 > 251.19 > 1.00 > 3981.07 > 2.00 > 3.16 > 79.43 > 251.19 > 0.32 > 31.62 > 39.81 > 19.95 > 31.62 > 50.12 > 1584.89 > 630.96 > 6309.57 > 2511.89 > 199.53 > 3.16 > 1584.89 > 1995.26 > 630.96 $$$$ 103904201 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 38 > 103904201 > 11565683 > PubChem > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 301.35 > 2.8 > 4 > 2 > 66.48 > 0.62 > 158.49 > 199.53 > 794.33 > 398.11 > 251.19 > 7.94 > 1995.26 > 63.10 > 31.62 > 316.23 > 100.00 > 63.10 > 316.23 > 5.01 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 251.19 > 1000.00 > 3162.28 > 794.33 > 1995.26 > 7943.28 > 630.96 > 1584.89 > 1995.26 > 1000.00 > 1584.89 > 794.33 > 100.00 > 3.98 > 3.16 > 15.85 > 100.00 > 630.96 > 3162.28 $$$$ 103904202 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 41 > 103904202 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 308.38 > 1.8 > 5 > 3 > 92.51 > 0.53 > 6.31 > 31.62 > 1258.93 > 39.81 > 2511.89 > 1000.00 > 39.81 > 7.94 > 5011.87 > 398.11 > 316.23 > 794.33 > 158.49 > 199.53 > 1995.26 > 794.33 > 1258.93 > 7943.28 > 2511.89 > 79.43 > 31.62 > 3162.28 > 3981.07 > 10000.00 > 630.96 > 5011.87 > 158.49 > 100.00 > 501.19 > 794.33 > 25.12 > 79.43 > 31.62 > 251.19 > 5.01 > 100.00 > 1258.93 > 3981.07 > 1995.26 > 6.31 > 3162.28 > 1584.89 > 7943.28 > 3162.28 > 501.19 > 630.96 > 1584.89 > 501.19 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1000.00 > 2511.89 > 1995.26 > 1584.89 > 158.49 > 100.00 > 1995.26 > 251.19 > 1584.89 > 1995.26 > 39.81 > 79.43 > 63.10 > 10.00 > 12.59 > 1584.89 > 316.23 > 398.11 > 251.19 > 25.12 > 39.81 > 5.01 > 501.19 > 125.89 > 125.89 > 3162.28 > 316.23 > 158.49 > 251.19 > 199.53 > 251.19 > 501.19 > 501.19 > 1995.26 > 794.33 > 100.00 > 15.85 > 158.49 > 6309.57 > 125.89 > 1584.89 > 5011.87 > 7943.28 > 3162.28 > 199.53 > 1584.89 > 251.19 > 630.96 > 1584.89 > 316.23 > 316.23 > 794.33 > 3162.28 > 158.49 > 3162.28 > 3981.07 > 501.19 > 398.11 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1995.26 > 158.49 > 1258.93 > 1584.89 > 1258.93 > 79.43 > 1584.89 > 1258.93 > 1258.93 > 50.12 > 630.96 $$$$ 103904203 Marvin 03131108150D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 42 > 103904203 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 308.38 > 1.53 > 5 > 3 > 92.51 > 0.57 > 3.98 > 1995.26 > 5.01 > 100.00 > 50.12 > 158.49 > 3.16 > 3981.07 > 398.11 > 63.10 > 794.33 > 158.49 > 199.53 > 1995.26 > 251.19 > 398.11 > 7943.28 > 251.19 > 50.12 > 63.10 > 100.00 > 125.89 > 10000.00 > 398.11 > 5011.87 > 100.00 > 316.23 > 251.19 > 125.89 > 50.12 > 6.31 > 6.31 > 1258.93 > 5.01 > 1995.26 > 316.23 > 1995.26 > 3162.28 > 630.96 > 7943.28 > 3981.07 > 199.53 > 1258.93 > 3981.07 > 630.96 > 501.19 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 501.19 > 2511.89 > 794.33 > 50.12 > 50.12 > 125.89 > 1995.26 > 39.81 > 1584.89 > 1258.93 > 3.98 > 5.01 > 1584.89 > 100.00 > 158.49 > 50.12 > 15.85 > 125.89 > 50.12 > 1584.89 > 251.19 > 251.19 > 1995.26 > 1258.93 > 100.00 > 3.16 > 158.49 > 25.12 > 501.19 > 1995.26 > 31.62 > 794.33 > 63.10 > 6.31 > 2511.89 > 63.10 > 2511.89 > 5011.87 > 794.33 > 7943.28 > 31.62 > 501.19 > 25.12 > 630.96 > 1000.00 > 398.11 > 79.43 > 25.12 > 1000.00 > 1584.89 > 3162.28 > 3981.07 > 794.33 > 1000.00 > 10000.00 > 1000.00 > 7943.28 > 1584.89 > 1995.26 > 100.00 > 398.11 > 1584.89 > 1995.26 > 25.12 > 1584.89 > 1258.93 > 1258.93 > 630.96 $$$$ 103904204 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 46 > 103904204 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 327.81 > 4.09 > 4 > 2 > 66.48 > 0.24 > 6309.57 > 3162.28 > 3981.07 > 1000.00 > 3162.28 > 1584.89 > 5011.87 > 2511.89 > 630.96 > 501.19 > 3981.07 > 398.11 > 1995.26 > 794.33 > 3981.07 > 1258.93 > 1258.93 > 1995.26 > 3162.28 > 2511.89 > 1995.26 > 1995.26 > 3981.07 > 2511.89 > 2511.89 > 251.19 > 398.11 > 199.53 > 3981.07 > 2511.89 > 3162.28 > 794.33 > 6309.57 > 2511.89 > 5011.87 > 199.53 > 794.33 > 3981.07 > 1995.26 > 398.11 > 2511.89 > 501.19 > 6309.57 > 1995.26 > 100.00 > 1000.00 > 1000.00 > 1584.89 > 6309.57 > 3162.28 > 2511.89 > 158.49 > 3162.28 > 1584.89 > 501.19 > 3981.07 > 6309.57 > 1995.26 > 5011.87 > 10000.00 > 5011.87 > 3981.07 > 794.33 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 1584.89 > 316.23 > 794.33 > 794.33 > 316.23 > 199.53 > 1000.00 > 398.11 > 1000.00 > 3162.28 > 1584.89 > 39.81 > 2.00 > 1584.89 > 316.23 > 2511.89 > 1258.93 > 1995.26 > 630.96 > 2511.89 > 1258.93 > 7943.28 > 6.31 > 1258.93 > 2511.89 > 79.43 > 5011.87 > 125.89 > 316.23 > 501.19 > 1584.89 > 501.19 > 1995.26 > 2511.89 > 1584.89 > 251.19 > 3162.28 > 251.19 > 100.00 > 1258.93 > 1995.26 > 2511.89 > 1584.89 > 1000.00 > 2511.89 > 1258.93 > 6309.57 > 398.11 > 501.19 > 3162.28 > 1258.93 > 10000.00 > 1258.93 > 3162.28 > 3981.07 > 3981.07 > 1995.26 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 1995.26 > 1000.00 > 630.96 > 1258.93 > 316.23 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 3981.07 > 630.96 > 3981.07 > 3981.07 $$$$ 103904205 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 68 > 103904205 > 44415977 > PubChem > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 293.37 > 3.06 > 4 > 2 > 66.48 > 0.53 > 7943.28 > 100.00 > 5011.87 > 398.11 > 39.81 > 31.62 > 1995.26 > 125.89 > 158.49 > 630.96 > 3.98 > 501.19 > 50.12 > 1258.93 > 3162.28 > 501.19 > 7943.28 > 501.19 > 316.23 > 7943.28 > 7943.28 > 2511.89 > 158.49 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 316.23 > 1.00 > 6.31 > 50.12 > 25.12 > 1000.00 $$$$ 103904206 Marvin 03131108150D 27 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 21 2 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 70 > 103904206 > 45107775 > PubChem > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 362.42 > 2.08 > 3 > 3 > 81.25 > 0.16 > 1584.89 > 1258.93 > 2511.89 > 6309.57 > 1258.93 > 630.96 > 5011.87 > 398.11 > 794.33 > 794.33 > 2511.89 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 398.11 > 158.49 > 3162.28 > 3981.07 > 7943.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 5011.87 > 199.53 > 125.89 > 1584.89 > 1258.93 > 251.19 > 1258.93 > 794.33 > 1584.89 > 10000.00 > 1995.26 > 63.10 > 3162.28 > 1584.89 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 39.81 > 398.11 > 3162.28 > 1584.89 > 1995.26 > 2511.89 > 1584.89 > 5011.87 > 5011.87 > 6309.57 > 1995.26 > 1258.93 > 1584.89 > 1258.93 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 6309.57 > 2511.89 > 630.96 > 398.11 > 1995.26 > 3162.28 > 3981.07 > 5011.87 > 251.19 > 1584.89 > 1995.26 > 1584.89 > 251.19 > 316.23 > 1995.26 > 1000.00 > 1584.89 > 794.33 > 1995.26 > 6309.57 > 3981.07 > 1584.89 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1584.89 > 2511.89 > 5011.87 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 100.00 > 398.11 > 1584.89 > 251.19 > 3162.28 > 1584.89 > 3162.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 2511.89 > 630.96 $$$$ 103904207 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 13 20 1 0 0 0 0 6 20 1 0 0 0 0 10 20 2 0 0 0 0 M END > 74 > 103904207 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 266.34 > 3.34 > 3 > 2 > 53.6 > 0.25 > 3981.07 > 31.62 > 1584.89 > 630.96 > 2511.89 > 3981.07 > 5011.87 > 1258.93 > 398.11 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 501.19 > 630.96 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 158.49 > 1584.89 > 1000.00 > 1584.89 > 398.11 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 316.23 > 2511.89 > 794.33 > 630.96 > 1000.00 > 2511.89 > 6309.57 > 3162.28 > 316.23 > 1995.26 > 630.96 > 3162.28 > 2511.89 > 3162.28 > 316.23 > 3162.28 > 1584.89 > 3162.28 > 3162.28 > 3162.28 > 31.62 > 2511.89 > 1995.26 > 6309.57 > 2511.89 > 1584.89 > 100.00 > 3981.07 > 3981.07 $$$$ 103904208 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 77 > 103904208 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 245.67 > 1.99 > 4 > 2 > 80.48 > 0.39 > 25.12 > 1.26 > 12.59 > 15.85 > 2511.89 > 3981.07 > 251.19 > 5.01 > 2.00 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 199.53 > 50.12 > 31.62 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 79.43 > 2511.89 > 398.11 > 1000.00 > 794.33 > 398.11 > 3981.07 > 2511.89 > 3981.07 > 1995.26 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 1000.00 > 3162.28 > 19.95 > 251.19 > 125.89 > 100.00 > 6309.57 > 3162.28 > 3.16 > 794.33 > 1584.89 > 398.11 > 3162.28 > 3162.28 > 0.63 > 2511.89 > 10.00 > 3981.07 > 6309.57 > 2511.89 > 1995.26 > 6.31 > 3981.07 > 3981.07 $$$$ 103904209 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 14 21 1 0 0 0 0 7 21 1 0 0 0 0 11 21 2 0 0 0 0 M END > 81 > 103904209 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 284.31 > 1.36 > 5 > 4 > 94.06 > 0.25 > 6309.57 > 50.12 > 2511.89 > 6309.57 > 1258.93 > 199.53 > 1584.89 > 398.11 > 1995.26 > 630.96 > 398.11 > 1584.89 > 1000.00 > 501.19 > 398.11 > 1584.89 > 1000.00 > 1995.26 > 158.49 > 398.11 > 3162.28 > 3981.07 > 10000.00 > 398.11 > 3981.07 > 5011.87 > 10000.00 > 1000.00 > 1584.89 > 2511.89 > 1584.89 > 1584.89 > 1995.26 > 7943.28 > 3981.07 > 1995.26 > 6309.57 > 7.94 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1995.26 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 1995.26 > 1584.89 > 7943.28 > 199.53 > 1000.00 > 125.89 > 501.19 > 6309.57 > 79.43 > 199.53 > 7943.28 > 251.19 > 251.19 > 1995.26 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 158.49 > 3981.07 > 1584.89 > 5011.87 > 6309.57 > 1258.93 > 1995.26 > 630.96 > 1995.26 > 6309.57 > 3162.28 > 1584.89 > 630.96 > 5011.87 > 1258.93 > 630.96 > 398.11 > 6309.57 > 1000.00 > 7943.28 > 794.33 > 1995.26 > 10000.00 > 398.11 > 10000.00 > 79.43 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 199.53 > 2511.89 > 3162.28 > 794.33 > 199.53 > 7943.28 > 630.96 > 3162.28 > 3981.07 > 1000.00 > 199.53 > 630.96 $$$$ 103904210 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 18 25 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 12 26 2 0 0 0 0 M END > 84 > 103904210 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 343.38 > 3.46 > 3 > 2 > 67.01 > 0.12 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 1258.93 > 501.19 > 3981.07 > 398.11 > 398.11 > 794.33 > 1258.93 > 501.19 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 2511.89 > 158.49 > 3981.07 > 10000.00 > 1258.93 > 3981.07 > 19.95 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 2511.89 > 1584.89 > 1584.89 > 1258.93 > 7943.28 > 6309.57 > 3981.07 > 1584.89 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 1995.26 > 630.96 > 1995.26 > 1258.93 > 1258.93 > 1995.26 > 158.49 > 125.89 > 5011.87 > 1258.93 > 630.96 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1000.00 > 6309.57 > 6309.57 > 3162.28 > 5011.87 > 2511.89 > 7943.28 > 1000.00 > 1584.89 > 630.96 > 3981.07 > 5011.87 > 1000.00 > 3981.07 > 7943.28 > 1995.26 > 1995.26 > 5011.87 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 6309.57 > 3162.28 > 398.11 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 2511.89 > 10000.00 > 1584.89 > 794.33 > 1584.89 > 3981.07 > 10000.00 > 3981.07 > 3162.28 > 794.33 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 398.11 > 794.33 > 1995.26 > 2511.89 > 1584.89 > 1258.93 > 7943.28 > 1584.89 > 1000.00 > 3981.07 > 1258.93 > 1258.93 > 7943.28 > 630.96 $$$$ 103904211 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 18 25 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 12 26 2 0 0 0 0 M END > 85 > 103904211 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 343.38 > 3.46 > 3 > 2 > 67.01 > 0.11 > 7943.28 > 1258.93 > 1995.26 > 6309.57 > 1258.93 > 794.33 > 5011.87 > 158.49 > 794.33 > 1995.26 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 3981.07 > 199.53 > 3162.28 > 10000.00 > 1584.89 > 5011.87 > 79.43 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 3162.28 > 7943.28 > 5011.87 > 1584.89 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1000.00 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 794.33 > 1995.26 > 630.96 > 10000.00 > 1258.93 > 1584.89 > 1995.26 > 316.23 > 1000.00 > 5011.87 > 1258.93 > 794.33 > 7943.28 > 1258.93 > 7943.28 > 1584.89 > 630.96 > 7943.28 > 6309.57 > 3162.28 > 6309.57 > 1584.89 > 7943.28 > 794.33 > 1995.26 > 794.33 > 3981.07 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 501.19 > 10000.00 > 1584.89 > 1258.93 > 1584.89 > 6309.57 > 10000.00 > 2511.89 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 398.11 > 1258.93 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 3981.07 > 1258.93 > 1258.93 > 7943.28 $$$$ 103904212 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 13 20 1 0 0 0 0 6 20 1 0 0 0 0 10 20 2 0 0 0 0 M END > 86 > 103904212 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 268.31 > 1.93 > 4 > 3 > 73.83 > 0.21 > 7943.28 > 199.53 > 1995.26 > 6309.57 > 1258.93 > 199.53 > 2511.89 > 398.11 > 1584.89 > 251.19 > 1258.93 > 1584.89 > 1258.93 > 1258.93 > 501.19 > 3981.07 > 1000.00 > 1584.89 > 316.23 > 63.10 > 3162.28 > 3981.07 > 10000.00 > 1995.26 > 3162.28 > 158.49 > 3162.28 > 10000.00 > 1584.89 > 3981.07 > 1258.93 > 1584.89 > 1584.89 > 1258.93 > 3981.07 > 3981.07 > 1000.00 > 794.33 > 10000.00 > 1995.26 > 19.95 > 3162.28 > 1584.89 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 2511.89 > 7943.28 > 630.96 > 1258.93 > 794.33 > 125.89 > 1000.00 > 6309.57 > 158.49 > 251.19 > 7943.28 > 398.11 > 630.96 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 199.53 > 7943.28 > 316.23 > 1584.89 > 6309.57 > 3162.28 > 1995.26 > 1584.89 > 2511.89 > 3162.28 > 6309.57 > 1000.00 > 794.33 > 1995.26 > 630.96 > 1584.89 > 630.96 > 1000.00 > 6309.57 > 3162.28 > 7943.28 > 1995.26 > 5011.87 > 10000.00 > 5011.87 > 794.33 > 251.19 > 10000.00 > 1584.89 > 39.81 > 1000.00 > 3981.07 > 10000.00 > 7943.28 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 251.19 > 794.33 > 1995.26 > 2511.89 > 1258.93 > 398.11 > 7943.28 > 794.33 > 1000.00 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 398.11 > 630.96 $$$$ 103904213 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 17 24 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 11 25 2 0 0 0 0 M END > 88 > 103904213 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 347.8 > 4.14 > 2 > 2 > 57.78 > 0.06 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 5011.87 > 5011.87 > 794.33 > 630.96 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 3981.07 > 1584.89 > 6309.57 > 794.33 > 199.53 > 3162.28 > 3981.07 > 10000.00 > 1995.26 > 5011.87 > 158.49 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 5011.87 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 316.23 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 1258.93 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 3981.07 > 1995.26 > 1584.89 > 10000.00 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 3981.07 > 5011.87 > 1000.00 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 1000.00 > 10000.00 > 1584.89 > 2511.89 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 630.96 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 10000.00 $$$$ 103904214 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 15 22 1 0 0 0 0 8 22 1 0 0 0 0 12 22 2 0 0 0 0 M END > 94 > 103904214 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 294.35 > 2.2 > 4 > 2 > 65.04 > 0.29 > 3981.07 > 2511.89 > 1258.93 > 398.11 > 1584.89 > 398.11 > 2511.89 > 794.33 > 1258.93 > 1584.89 > 1000.00 > 398.11 > 63.10 > 1000.00 > 794.33 > 630.96 > 3162.28 > 3981.07 > 10000.00 > 630.96 > 1258.93 > 3981.07 > 7943.28 > 1258.93 > 1258.93 > 1584.89 > 7943.28 > 398.11 > 158.49 > 1584.89 > 1584.89 > 7943.28 > 251.19 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 630.96 > 1584.89 > 1995.26 > 501.19 > 3981.07 > 125.89 > 25.12 > 630.96 > 7943.28 > 5011.87 > 12.59 > 251.19 > 3981.07 > 398.11 > 5011.87 > 1584.89 > 630.96 > 1258.93 > 1995.26 > 398.11 > 3981.07 > 316.23 > 6309.57 > 1258.93 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 1000.00 > 125.89 > 7943.28 > 3162.28 > 316.23 > 630.96 $$$$ 103904215 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 8 15 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 2 0 0 0 0 M END > 105 > 103904215 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 273.13 > 3.44 > 1 > 1 > 28.68 > 0.3 > 1584.89 > 7943.28 > 398.11 > 2511.89 > 6309.57 > 1258.93 > 158.49 > 5011.87 > 251.19 > 25.12 > 794.33 > 7943.28 > 6309.57 > 1584.89 > 630.96 > 501.19 > 1000.00 > 2511.89 > 3162.28 > 19.95 > 7.94 > 1995.26 > 3981.07 > 10000.00 > 2511.89 > 3162.28 > 50.12 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 501.19 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 158.49 > 316.23 > 1584.89 > 1584.89 > 1995.26 > 79.43 > 3162.28 > 100000.00 > 199.53 > 7943.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 6309.57 > 1584.89 > 398.11 > 1584.89 > 630.96 > 251.19 > 1584.89 > 5011.87 > 316.23 > 316.23 > 10000.00 > 1258.93 > 251.19 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 1000.00 > 316.23 > 398.11 > 7943.28 > 39.81 > 501.19 > 630.96 > 3981.07 > 251.19 > 1000.00 > 7943.28 > 5011.87 > 501.19 > 1995.26 > 6309.57 > 1995.26 > 398.11 > 1584.89 > 1584.89 > 398.11 > 794.33 > 6309.57 > 398.11 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 50.12 > 1584.89 > 125.89 > 158.49 > 398.11 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 630.96 > 1995.26 > 1584.89 > 794.33 > 7943.28 > 1584.89 > 794.33 > 1584.89 > 1258.93 > 1258.93 > 251.19 > 630.96 $$$$ 103904216 Marvin 03131108150D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 108 > 103904216 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 343.81 > 2.86 > 5 > 3 > 86.72 > 0.42 > 6309.57 > 501.19 > 251.19 > 1000.00 > 794.33 > 199.53 > 2511.89 > 316.23 > 50.12 > 316.23 > 1995.26 > 1584.89 > 1000.00 > 794.33 > 3981.07 > 31.62 > 63.10 > 1995.26 > 3162.28 > 158.49 > 199.53 > 1258.93 > 3162.28 > 31.62 > 2511.89 > 31.62 > 7.94 > 12.59 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 398.11 > 100.00 > 1584.89 > 1000.00 > 199.53 > 125.89 > 158.49 > 100.00 > 398.11 > 6309.57 > 2511.89 > 31.62 > 79.43 > 316.23 > 2511.89 > 3162.28 > 2511.89 > 19.95 > 1995.26 > 1584.89 > 5011.87 > 2511.89 > 1258.93 > 5011.87 > 7943.28 > 6309.57 > 3981.07 > 3981.07 > 630.96 > 1000.00 > 1995.26 > 2511.89 > 251.19 > 1258.93 > 3162.28 > 79.43 > 12.59 > 1000.00 > 2511.89 > 3162.28 > 398.11 > 398.11 > 199.53 > 794.33 > 398.11 > 50.12 > 794.33 > 1584.89 > 1584.89 > 794.33 > 19.95 > 1.00 > 251.19 > 398.11 > 3162.28 > 5011.87 > 5011.87 > 79.43 > 1258.93 > 316.23 > 5011.87 > 3.98 > 630.96 > 794.33 > 50.12 > 5011.87 > 12.59 > 125.89 > 251.19 > 316.23 > 251.19 > 1995.26 > 630.96 > 1000.00 > 1000.00 > 1000.00 > 100.00 > 50.12 > 1000.00 > 1258.93 > 1258.93 > 630.96 > 398.11 > 1000.00 > 100.00 > 3981.07 > 501.19 > 125.89 > 2511.89 > 199.53 > 10000.00 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 1584.89 > 1258.93 > 63.10 > 1000.00 > 630.96 > 316.23 > 2511.89 > 2511.89 > 2511.89 > 3162.28 > 1584.89 > 630.96 > 3981.07 > 3981.07 $$$$ 103904217 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 125 > 103904217 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 342.83 > 2.28 > 5 > 3 > 92.51 > 0.85 > 25.12 > 25.12 > 15.85 > 15.85 > 199.53 > 12.59 > 39.81 > 1.26 > 1995.26 > 3162.28 > 1258.93 > 39.81 > 199.53 > 25.12 > 100.00 > 125.89 > 10.00 > 31.62 > 5.01 > 398.11 > 2511.89 > 1.26 > 31.62 > 251.19 > 1.00 > 158.49 > 63.10 > 19.95 > 2.51 > 31.62 > 316.23 > 1584.89 > 125.89 $$$$ 103904218 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 126 > 103904218 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 329.83 > 2.37 > 4 > 3 > 79.62 > 0.86 > 158.49 > 25.12 > 100.00 > 31.62 > 1584.89 > 15.85 > 63.10 > 12.59 > 2511.89 > 3981.07 > 3162.28 > 501.19 > 316.23 > 158.49 > 316.23 > 398.11 > 19.95 > 100.00 > 19.95 > 25.12 > 794.33 > 5.01 > 794.33 > 6.31 > 316.23 > 501.19 > 6.31 > 501.19 > 158.49 > 63.10 > 19.95 > 12.59 > 501.19 > 1584.89 > 316.23 $$$$ 103904219 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 M END > 127 > 103904219 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 407.92 > 2.19 > 5 > 3 > 99.76 > 0.67 > 63.10 > 31.62 > 31.62 > 3981.07 > 63.10 > 63.10 > 251.19 > 1000.00 > 1584.89 > 2511.89 > 501.19 > 1000.00 > 158.49 > 3162.28 > 5011.87 > 199.53 > 398.11 > 50.12 > 1584.89 > 5.01 > 1584.89 > 15.85 > 1000.00 > 794.33 > 1.00 > 199.53 > 125.89 > 158.49 > 199.53 > 39.81 > 501.19 > 1584.89 > 316.23 $$$$ 103904220 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 2 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 128 > 103904220 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 329.78 > 1.91 > 5 > 2 > 75.72 > 0.94 > 251.19 > 25.12 > 15.85 > 398.11 > 199.53 > 12.59 > 31.62 > 316.23 > 251.19 > 316.23 > 100.00 > 199.53 > 19.95 > 125.89 > 630.96 > 158.49 > 79.43 > 158.49 > 2511.89 > 79.43 > 19.95 > 125.89 > 398.11 > 0.32 > 63.10 > 125.89 > 15.85 > 79.43 > 199.53 > 398.11 > 1584.89 > 63.10 $$$$ 103904221 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 131 > 103904221 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 287.75 > 1.46 > 4 > 3 > 79.62 > 0.91 > 100.00 > 19.95 > 79.43 > 19.95 > 398.11 > 79.43 > 15.85 > 19.95 > 794.33 > 1000.00 > 316.23 > 39.81 > 25.12 > 794.33 > 15.85 > 12.59 > 3.16 > 31.62 > 5.01 > 15.85 > 2.00 > 100.00 > 1000.00 > 2.51 > 398.11 > 25.12 > 199.53 > 5.01 > 7.94 > 158.49 > 1584.89 > 31.62 $$$$ 103904222 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 132 > 103904222 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 365.84 > 1.27 > 5 > 3 > 99.76 > 0.88 > 125.89 > 1.58 > 63.10 > 39.81 > 1258.93 > 50.12 > 10.00 > 79.43 > 398.11 > 1258.93 > 251.19 > 25.12 > 501.19 > 1995.26 > 39.81 > 79.43 > 25.12 > 39.81 > 3.98 > 19.95 > 1.00 > 251.19 > 794.33 > 1.00 > 251.19 > 39.81 > 12.59 > 50.12 > 15.85 > 199.53 > 1584.89 > 63.10 $$$$ 103904223 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 150 > 103904223 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 370.88 > 3.25 > 5 > 2 > 69.72 > 0.8 > 63.10 > 2.00 > 199.53 > 100.00 > 1258.93 > 79.43 > 100.00 > 19.95 > 3981.07 > 1995.26 > 794.33 > 251.19 > 100.00 > 501.19 > 19.95 > 39.81 > 31.62 > 12.59 > 31.62 > 158.49 > 1995.26 > 3.16 > 1258.93 > 100.00 > 630.96 > 100.00 > 251.19 > 501.19 > 1584.89 > 251.19 $$$$ 103904224 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 151 > 103904224 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 420.92 > 2.09 > 6 > 3 > 112.66 > 0.9 > 79.43 > 50.12 > 15.85 > 3162.28 > 251.19 > 50.12 > 39.81 > 794.33 > 2511.89 > 630.96 > 199.53 > 158.49 > 630.96 > 158.49 > 316.23 > 19.95 > 3.16 > 31.62 > 316.23 > 630.96 > 0.63 > 125.89 > 50.12 > 125.89 > 251.19 > 251.19 > 501.19 > 1584.89 > 100.00 $$$$ 103904225 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 161 > 103904225 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 420.92 > 2.21 > 6 > 3 > 112.66 > 0.86 > 199.53 > 2.51 > 31.62 > 1584.89 > 199.53 > 25.12 > 15.85 > 79.43 > 794.33 > 79.43 > 50.12 > 125.89 > 6309.57 > 50.12 > 199.53 > 50.12 > 2.00 > 39.81 > 199.53 > 398.11 > 0.25 > 100.00 > 79.43 > 39.81 > 125.89 > 398.11 > 158.49 > 1584.89 > 31.62 $$$$ 103904226 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 192 > 103904226 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 330.82 > 2.16 > 5 > 3 > 92.51 > 0.9 > 158.49 > 5.01 > 50.12 > 1000.00 > 25.12 > 39.81 > 0.79 > 1258.93 > 251.19 > 50.12 > 50.12 > 125.89 > 251.19 > 3.98 > 158.49 > 2.00 > 2.51 > 6.31 > 3.98 > 39.81 > 316.23 > 1.00 > 39.81 > 125.89 > 125.89 > 2.51 > 63.10 > 125.89 > 1584.89 > 1.26 $$$$ 103904227 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 203 > 103904227 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 399.88 > 2.42 > 5 > 4 > 107.62 > 0.96 > 100.00 > 3.16 > 15.85 > 630.96 > 158.49 > 2.51 > 10.00 > 100.00 > 63.10 > 50.12 > 12.59 > 31.62 > 398.11 > 31.62 > 5.01 > 39.81 > 25.12 > 50.12 > 125.89 > 0.16 > 15.85 > 25.12 > 6.31 > 25.12 > 50.12 > 31.62 > 1584.89 > 6.31 $$$$ 103904228 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 205 > 103904228 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 398.93 > 4.03 > 5 > 3 > 78.52 > 0.9 > 31.62 > 3.98 > 15.85 > 39.81 > 158.49 > 316.23 > 31.62 > 12.59 > 630.96 > 1000.00 > 199.53 > 125.89 > 79.43 > 199.53 > 63.10 > 50.12 > 25.12 > 15.85 > 398.11 > 1000.00 > 1.00 > 251.19 > 100.00 > 125.89 > 10.00 > 316.23 > 398.11 > 1584.89 > 63.10 $$$$ 103904229 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 225 > 103904229 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 313.37 > 2.09 > 4 > 3 > 79.62 > 0.83 > 398.11 > 50.12 > 100.00 > 25.12 > 501.19 > 25.12 > 6.31 > 10.00 > 1995.26 > 5011.87 > 501.19 > 158.49 > 630.96 > 199.53 > 39.81 > 316.23 > 10.00 > 31.62 > 1000.00 > 398.11 > 2.00 > 316.23 > 39.81 > 158.49 > 19.95 > 15.85 > 1000.00 > 1584.89 > 158.49 $$$$ 103904230 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 227 > 103904230 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 384.86 > 2.3 > 5 > 3 > 95.59 > 0.86 > 251.19 > 3.16 > 125.89 > 50.12 > 1995.26 > 125.89 > 25.12 > 50.12 > 794.33 > 1258.93 > 630.96 > 158.49 > 158.49 > 125.89 > 158.49 > 398.11 > 100.00 > 79.43 > 316.23 > 630.96 > 0.79 > 501.19 > 100.00 > 79.43 > 39.81 > 630.96 > 1258.93 > 1584.89 > 199.53 $$$$ 103904231 Marvin 03131108150D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 239 > 103904231 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 413.9 > 1.89 > 6 > 4 > 107.62 > 0.97 > 39.81 > 1.58 > 3.16 > 3.16 > 39.81 > 31.62 > 3.16 > 3.98 > 125.89 > 63.10 > 50.12 > 6.31 > 39.81 > 31.62 > 12.59 > 50.12 > 31.62 > 3.98 > 1.26 > 7.94 > 158.49 > 398.11 > 0.32 > 19.95 > 10.00 > 5.01 > 15.85 > 31.62 > 79.43 > 1584.89 > 6.31 $$$$ 103904232 Marvin 03131108150D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 242 > 103904232 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 413.9 > 2.77 > 5 > 4 > 107.62 > 0.93 > 501.19 > 3.98 > 15.85 > 398.11 > 125.89 > 1.00 > 10.00 > 100.00 > 79.43 > 50.12 > 6.31 > 25.12 > 1000.00 > 25.12 > 10.00 > 63.10 > 31.62 > 50.12 > 158.49 > 0.20 > 10.00 > 31.62 > 6.31 > 39.81 > 79.43 > 31.62 > 1584.89 > 6.31 $$$$ 103904233 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 245 > 103904233 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 348.37 > 3.57 > 4 > 2 > 62.83 > 0.89 > 158.49 > 7.94 > 15.85 > 1000.00 > 1995.26 > 12.59 > 3.98 > 31.62 > 251.19 > 15.85 > 7.94 > 50.12 > 199.53 > 79.43 > 501.19 > 19.95 > 199.53 > 31.62 > 316.23 > 1.00 > 7.94 > 63.10 > 7.94 > 158.49 > 158.49 > 50.12 > 1584.89 $$$$ 103904234 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 248 > 103904234 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 244.68 > 2.21 > 3 > 2 > 67.59 > 0.81 > 6.31 > 3.98 > 3.98 > 1258.93 > 39.81 > 0.79 > 199.53 > 501.19 > 3162.28 > 398.11 > 100.00 > 1000.00 > 1995.26 > 158.49 > 63.10 > 31.62 > 5.01 > 1.58 > 7.94 > 5.01 > 501.19 > 2511.89 > 1.58 > 39.81 > 6.31 > 501.19 > 100.00 > 25.12 > 158.49 > 1584.89 > 2.00 $$$$ 103904235 Marvin 03131108150D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 249 > 103904235 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 427.93 > 2.43 > 6 > 3 > 98.83 > 0.97 > 39.81 > 1.58 > 5.01 > 10.00 > 79.43 > 251.19 > 10.00 > 7.94 > 251.19 > 100.00 > 125.89 > 12.59 > 31.62 > 501.19 > 25.12 > 31.62 > 5.01 > 2.00 > 7.94 > 251.19 > 630.96 > 0.32 > 39.81 > 31.62 > 10.00 > 39.81 > 125.89 > 39.81 > 1584.89 > 12.59 $$$$ 103904236 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 253 > 103904236 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 348.83 > 4.7 > 3 > 1 > 44.81 > 0.89 > 39.81 > 251.19 > 39.81 > 19.95 > 7.94 > 31.62 > 158.49 > 199.53 > 5011.87 $$$$ 103904237 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 M END > 254 > 103904237 > 11565684 > PubChem > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 307.39 > 3.39 > 4 > 2 > 66.48 > 0.9 > 125.89 > 19.95 > 10000.00 > 199.53 > 6.31 > 7.94 > 3.98 > 15.85 > 316.23 > 79.43 $$$$ 103904238 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 255 > 103904238 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 369.34 > 3.72 > 4 > 2 > 66.48 > 1 > 12.59 > 19.95 > 501.19 > 63.10 > 1.26 > 5.01 > 19.95 > 199.53 > 10.00 $$$$ 103904239 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 258 > 103904239 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 342.83 > 2.67 > 5 > 3 > 92.51 > 0.81 > 79.43 > 12.59 > 79.43 > 398.11 > 3981.07 > 79.43 > 19.95 > 15.85 > 3981.07 > 1000.00 > 31.62 > 79.43 > 31.62 > 1258.93 > 3.16 > 199.53 > 3.98 > 12.59 > 31.62 > 10.00 > 1.58 > 158.49 > 3162.28 > 5.01 > 125.89 > 125.89 > 199.53 > 63.10 > 63.10 > 251.19 > 1584.89 > 12.59 $$$$ 103904240 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 259 > 103904240 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 230.65 > 2.21 > 3 > 1 > 54.46 > 0.33 > 1995.26 > 50.12 > 1000.00 > 630.96 > 3981.07 > 1258.93 > 50.12 > 1584.89 > 794.33 > 5011.87 > 2511.89 > 794.33 > 5011.87 > 1584.89 > 1258.93 > 3981.07 > 2511.89 > 63.10 > 501.19 > 3162.28 > 3162.28 > 199.53 > 3162.28 > 501.19 > 794.33 > 2511.89 > 398.11 > 3981.07 > 1584.89 > 1000.00 $$$$ 103904241 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 16 23 1 0 0 0 0 9 23 1 0 0 0 0 13 23 2 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 4 25 2 0 0 0 0 M END > 271 > 103904241 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 329.36 > 3.15 > 4 > 3 > 96.69 > 0.8 > 158.49 > 39.81 > 3981.07 > 1995.26 > 10.00 > 251.19 > 12.59 > 501.19 > 199.53 > 63.10 $$$$ 103904242 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 272 > 103904242 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 212.22 > 2.9 > 1 > 1 > 28.68 > 0.4 > 1995.26 > 3.16 > 7943.28 > 2511.89 > 39.81 > 316.23 > 63.10 > 1258.93 > 1000.00 > 2511.89 $$$$ 103904243 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 1 0 0 0 0 2 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 277 > 103904243 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 284.74 > 3.38 > 3 > 2 > 53.6 > 1 > 100.00 > 794.33 > 398.11 > 3.98 > 12.59 > 0.79 > 100.00 > 50.12 > 630.96 $$$$ 103904244 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 14 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 285 > 103904244 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 329.4 > 3.36 > 4 > 2 > 66.48 > 0.89 > 125.89 > 15.85 > 1258.93 > 12.59 > 3.16 > 19.95 > 316.23 > 15.85 > 25.12 $$$$ 103904245 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 286 > 103904245 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 267.33 > 2.54 > 4 > 2 > 66.48 > 0.82 > 50.12 > 15.85 > 158.49 > 1000.00 > 19.95 > 19.95 > 6.31 > 199.53 > 199.53 > 1000.00 > 63.10 $$$$ 103904246 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 6 24 1 0 0 0 0 2 24 2 0 0 0 0 M END > 288 > 103904246 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 315.37 > 3.29 > 4 > 2 > 66.48 > 1 > 7.94 > 125.89 > 158.49 > 6.31 > 12.59 > 2.51 > 39.81 > 158.49 > 501.19 > 158.49 $$$$ 103904247 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 21 26 2 0 0 0 0 9 27 1 0 0 0 0 5 27 2 0 0 0 0 M END > 290 > 103904247 > 11537943 > PubChem > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 369.34 > 3.74 > 4 > 2 > 66.48 > 0.55 > 100.00 > 31.62 > 1258.93 > 1000.00 > 63.10 > 125.89 > 12.59 > 630.96 > 1258.93 > 7943.28 > 1000.00 $$$$ 103904248 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 294 > 103904248 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 360.84 > 2.85 > 5 > 1 > 63.27 > 0.6 > 1000.00 > 19.95 > 1258.93 > 501.19 > 10.00 > 39.81 > 10.00 > 1995.26 > 251.19 > 2511.89 $$$$ 103904249 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 299 > 103904249 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 316.79 > 2.8 > 4 > 3 > 73.83 > 0.78 > 316.23 > 1000.00 > 316.23 > 5.01 > 15.85 > 2.00 > 251.19 > 125.89 > 2511.89 $$$$ 103904250 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 302 > 103904250 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 316.79 > 3.01 > 4 > 2 > 62.83 > 1 > 251.19 > 10.00 > 794.33 > 251.19 > 6.31 > 7.94 > 2.00 > 158.49 > 63.10 > 794.33 $$$$ 103904251 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 6 25 1 0 0 0 0 2 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 304 > 103904251 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 362.86 > 5.32 > 3 > 2 > 53.6 > 0.9 > 25.12 > 3.98 > 501.19 > 158.49 > 5.01 > 31.62 > 1.26 > 199.53 > 398.11 > 10000.00 $$$$ 103904252 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 308 > 103904252 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 314.77 > 3.2 > 3 > 2 > 70.67 > 0.28 > 398.11 > 7.94 > 199.53 > 199.53 > 2511.89 > 2511.89 > 316.23 > 25.12 > 15.85 > 3981.07 > 630.96 > 2511.89 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 199.53 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 794.33 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 199.53 > 3981.07 > 1258.93 > 794.33 > 6309.57 > 3162.28 > 31.62 > 3162.28 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 7.94 > 2511.89 > 39.81 > 125.89 > 3162.28 > 3162.28 > 0.79 > 1258.93 > 100.00 > 100.00 > 3162.28 > 316.23 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 125.89 > 3981.07 > 3981.07 $$$$ 103904253 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 309 > 103904253 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 384.77 > 4.15 > 3 > 2 > 70.67 > 0.1 > 3981.07 > 63.10 > 1584.89 > 2511.89 > 2511.89 > 3981.07 > 3162.28 > 251.19 > 50.12 > 3981.07 > 3981.07 > 2511.89 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 79.43 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 10.00 > 2511.89 > 1000.00 > 3162.28 > 3162.28 > 2.51 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 398.11 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904254 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 311 > 103904254 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 427.93 > 2.31 > 6 > 3 > 98.83 > 0.62 > 63.10 > 125.89 > 158.49 > 1000.00 > 251.19 > 50.12 > 125.89 > 794.33 > 2511.89 > 1995.26 > 316.23 > 398.11 > 1000.00 > 39.81 > 10.00 > 63.10 > 6.31 > 158.49 > 1584.89 > 3162.28 > 2.00 > 1995.26 > 398.11 > 630.96 > 398.11 > 794.33 > 1584.89 > 1584.89 > 630.96 $$$$ 103904255 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 312 > 103904255 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 343.81 > 2.73 > 5 > 3 > 86.72 > 0.78 > 3981.07 > 794.33 > 630.96 > 794.33 > 3981.07 > 79.43 > 5.01 > 50.12 > 100.00 > 50.12 > 79.43 > 10.00 > 79.43 > 794.33 > 79.43 > 501.19 > 19.95 > 79.43 > 39.81 > 251.19 > 25.12 > 7.94 > 3162.28 > 1.00 > 630.96 > 158.49 > 6.31 > 19.95 > 63.10 > 100.00 > 1584.89 > 3162.28 $$$$ 103904256 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 327 > 103904256 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 288.73 > 2.22 > 4 > 3 > 73.83 > 0.78 > 199.53 > 3.98 > 1584.89 > 158.49 > 19.95 > 2.51 > 316.23 > 79.43 > 1258.93 $$$$ 103904257 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 328 > 103904257 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 316.79 > 2.86 > 4 > 3 > 73.83 > 0.89 > 100.00 > 3.16 > 501.19 > 251.19 > 15.85 > 0.79 > 125.89 > 25.12 > 5011.87 $$$$ 103904258 Marvin 03131108150D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 332 > 103904258 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 342.83 > 2.57 > 5 > 3 > 92.51 > 0.87 > 3981.07 > 3162.28 > 63.10 > 251.19 > 501.19 > 158.49 > 63.10 > 31.62 > 794.33 > 630.96 > 158.49 > 12.59 > 19.95 > 63.10 > 79.43 > 10.00 > 25.12 > 6.31 > 25.12 > 3.16 > 5.01 > 50.12 > 3162.28 > 1.26 > 398.11 > 50.12 > 12.59 > 316.23 > 63.10 > 1584.89 > 398.11 $$$$ 103904259 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 337 > 103904259 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 302.76 > 2.63 > 4 > 2 > 62.83 > 0.9 > 158.49 > 199.53 > 125.89 > 794.33 > 158.49 > 5.01 > 2.00 > 251.19 > 63.10 > 3981.07 $$$$ 103904260 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 338 > 103904260 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 420.92 > 2.38 > 6 > 3 > 112.66 > 0.84 > 3981.07 > 100.00 > 398.11 > 1995.26 > 3981.07 > 39.81 > 50.12 > 100.00 > 15.85 > 158.49 > 39.81 > 15.85 > 25.12 > 398.11 > 63.10 > 251.19 > 79.43 > 39.81 > 63.10 > 63.10 > 25.12 > 39.81 > 3162.28 > 0.40 > 398.11 > 158.49 > 12.59 > 63.10 > 316.23 > 199.53 > 1584.89 > 398.11 $$$$ 103904261 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 348 > 103904261 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 358.87 > 3.91 > 4 > 3 > 73.83 > 0.9 > 79.43 > 158.49 > 31.62 > 398.11 > 31.62 > 10.00 > 0.63 > 100.00 > 7.94 > 1584.89 $$$$ 103904262 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 376 > 103904262 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 328.8 > 3.65 > 3 > 2 > 70.67 > 0.11 > 3981.07 > 15.85 > 1584.89 > 1584.89 > 2511.89 > 794.33 > 3162.28 > 39.81 > 39.81 > 3981.07 > 3981.07 > 2511.89 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 316.23 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 31.62 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 12.59 > 2511.89 > 158.49 > 1995.26 > 3162.28 > 3162.28 > 0.50 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 1000.00 > 3981.07 > 3981.07 $$$$ 103904263 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 6 16 1 0 0 0 0 2 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 377 > 103904263 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 348.79 > 3.74 > 3 > 2 > 70.67 > 0.08 > 3981.07 > 79.43 > 1584.89 > 3162.28 > 2511.89 > 2511.89 > 3981.07 > 251.19 > 316.23 > 3981.07 > 3981.07 > 2511.89 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 2511.89 > 3162.28 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 316.23 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 25.12 > 2511.89 > 1000.00 > 31.62 > 3162.28 > 3162.28 > 1.58 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 1584.89 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904264 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 M END > 378 > 103904264 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 187.2 > 0.64 > 2 > 2 > 71.77 > 0 > 50118.72 > 63095.73 > 79432.82 $$$$ 103904265 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 16 23 1 0 0 0 0 9 23 1 0 0 0 0 13 23 2 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 4 25 2 0 0 0 0 M END > 383 > 103904265 > 19063999 > PubChem > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 330.38 > 3.87 > 4 > 3 > 73.83 > 0.5 > 79.43 > 3981.07 $$$$ 103904266 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 385 > 103904266 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 210.23 > 2.45 > 2 > 2 > 48.91 > 0.5 > 316.23 > 3162.28 $$$$ 103904267 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 391 > 103904267 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 357.41 > 1.66 > 7 > 1 > 85.39 > 0.33 > 2511.89 > 2511.89 > 100.00 $$$$ 103904268 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 18 29 1 0 0 0 0 10 29 1 0 0 0 0 13 29 2 0 0 0 0 M END > 393 > 103904268 > 1 > 400 > C1CCC(CC1)Nc2nccc(n2)c3c[nH]c4ncccc34 > 394.38 > 3.18 > 5 > 4 > 122.71 > 0.5 > 2511.89 > 100.00 $$$$ 103904269 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 24 30 2 0 0 0 0 19 31 2 0 0 0 0 31 32 1 0 0 0 0 16 32 2 0 0 0 0 M END > 401 > 103904269 > 396167 > MDDR > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 441.55 > 4.16 > 4 > 4 > 92.07 > 0.39 > 3981.07 > 39.81 > 1584.89 > 3162.28 > 3981.07 > 5.01 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 199.53 > 39.81 > 12.59 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 794.33 > 2511.89 > 5011.87 > 5.01 > 158.49 > 3162.28 > 1000.00 > 501.19 > 3162.28 > 3981.07 > 501.19 > 1995.26 > 3981.07 > 5011.87 > 3981.07 > 501.19 > 100.00 > 630.96 > 100.00 > 63.10 > 5011.87 > 2.51 > 3.16 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 1258.93 > 25.12 > 50.12 > 794.33 > 7.94 > 100.00 > 398.11 > 3162.28 > 398.11 > 2511.89 > 316.23 > 2511.89 > 2511.89 > 2511.89 > 3981.07 > 3162.28 > 158.49 > 1000.00 > 3981.07 $$$$ 103904270 Marvin 03131108150D 39 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 23 38 2 0 0 0 0 38 39 1 0 0 0 0 20 39 2 0 0 0 0 M END > 402 > 103904270 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 532.47 > 4.34 > 6 > 3 > 115.8 > 0.24 > 3981.07 > 25.12 > 1584.89 > 3162.28 > 3981.07 > 63.10 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 251.19 > 50.12 > 316.23 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 12.59 > 31.62 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 1258.93 > 100.00 > 12.59 > 15.85 > 5011.87 > 15.85 > 7.94 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3.98 > 3981.07 > 3981.07 > 1000.00 > 1584.89 > 6309.57 > 3162.28 > 1258.93 > 2511.89 > 2511.89 > 6309.57 > 316.23 > 2511.89 > 3981.07 > 3162.28 > 199.53 > 199.53 > 3981.07 $$$$ 103904271 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 6 38 1 0 0 0 0 2 38 2 0 0 0 0 M END > 403 > 103904271 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 525.71 > 6.79 > 4 > 4 > 106.05 > 0.59 > 501.19 > 100.00 > 1000.00 > 3162.28 > 3162.28 > 39.81 > 630.96 > 1584.89 > 794.33 > 630.96 > 158.49 > 63.10 > 50.12 > 794.33 > 2511.89 > 1258.93 > 630.96 > 1000.00 > 398.11 > 1584.89 > 1584.89 > 3.98 > 316.23 > 3162.28 > 630.96 > 199.53 > 501.19 > 501.19 > 316.23 > 794.33 > 1000.00 > 1995.26 > 3162.28 > 794.33 > 398.11 > 630.96 > 251.19 > 316.23 > 630.96 > 19.95 > 7.94 > 1258.93 > 1995.26 > 199.53 > 501.19 > 1000.00 > 398.11 > 630.96 > 31.62 > 199.53 > 316.23 > 50.12 > 199.53 > 630.96 > 1584.89 > 199.53 > 1584.89 > 316.23 > 501.19 > 1258.93 > 3162.28 > 398.11 > 1995.26 > 2511.89 > 3162.28 > 5011.87 > 5011.87 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 630.96 > 125.89 > 630.96 > 1584.89 > 1258.93 > 125.89 > 316.23 > 3162.28 $$$$ 103904272 Marvin 03131108150D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 6 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 26 32 2 0 0 0 0 21 33 2 0 0 0 0 33 34 1 0 0 0 0 18 34 2 0 0 0 0 17 35 1 0 0 0 0 2 35 1 0 0 0 0 14 35 2 0 0 0 0 M END > 405 > 103904272 > 46207586 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 488.54 > 3.38 > 5 > 4 > 118.09 > 0.5 > 3981.07 > 158.49 > 1584.89 > 3162.28 > 3981.07 > 3.16 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 63.10 > 12.59 > 15.85 > 63.10 > 3981.07 > 3981.07 > 3981.07 > 199.53 > 25.12 > 1584.89 > 5011.87 > 1.00 > 2.00 > 1995.26 > 25.12 > 39.81 > 100.00 > 125.89 > 7.94 > 50.12 > 1258.93 > 5011.87 > 3981.07 > 10.00 > 12.59 > 63.10 > 10.00 > 6.31 > 5011.87 > 0.79 > 0.50 > 6309.57 > 1995.26 > 1258.93 > 1995.26 > 2511.89 > 3162.28 > 125.89 > 2.51 > 158.49 > 630.96 > 0.79 > 2.00 > 630.96 > 3162.28 > 63.10 > 1000.00 > 3.98 > 12.59 > 10.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 100.00 > 501.19 > 501.19 > 39.81 > 15.85 > 1584.89 > 794.33 > 31.62 > 2511.89 > 316.23 > 251.19 > 5.01 > 15.85 > 2.51 > 1000.00 > 3162.28 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 79.43 > 1584.89 > 1995.26 > 6309.57 > 158.49 > 3981.07 > 6309.57 > 7943.28 > 50.12 > 199.53 > 199.53 > 794.33 > 5011.87 > 2511.89 > 6309.57 > 7943.28 > 501.19 > 1000.00 > 100.00 > 31.62 > 794.33 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 19.95 > 1584.89 > 7943.28 > 1258.93 > 3162.28 > 2.00 > 50.12 > 7.94 > 6309.57 > 1258.93 > 10000.00 > 7943.28 > 63.10 > 199.53 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 501.19 > 1584.89 > 39.81 > 1995.26 > 1584.89 > 25.12 > 1.58 > 3.16 > 2.00 > 251.19 > 7943.28 > 1258.93 > 50.12 > 3981.07 > 199.53 > 25.12 > 1000.00 > 3981.07 > 3162.28 > 3.16 > 7.94 > 398.11 $$$$ 103904273 Marvin 03131108150D 38 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 30 36 1 0 0 0 0 27 36 2 0 0 0 0 6 37 2 0 0 0 0 37 38 1 0 0 0 0 3 38 2 0 0 0 0 M END > 406 > 103904273 > 46223480 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 530.6 > 2.65 > 7 > 5 > 147.54 > 0.41 > 3981.07 > 63.10 > 1584.89 > 3162.28 > 3981.07 > 3.98 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 501.19 > 6.31 > 10.00 > 1000.00 > 3981.07 > 3981.07 > 2511.89 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1.26 > 1.58 > 3162.28 > 2511.89 > 79.43 > 1000.00 > 1000.00 > 794.33 > 794.33 > 3981.07 > 5011.87 > 2511.89 > 251.19 > 1000.00 > 100.00 > 10.00 > 7.94 > 5011.87 > 1.58 > 0.50 > 630.96 > 3162.28 > 794.33 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1.00 > 398.11 > 3981.07 > 1.00 > 2.00 > 6309.57 > 3162.28 > 251.19 > 2511.89 > 3.98 > 2511.89 > 100.00 > 2511.89 > 3981.07 > 3162.28 > 2.00 > 12.59 > 3981.07 $$$$ 103904274 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 30 36 2 0 0 0 0 25 37 2 0 0 0 0 37 38 1 0 0 0 0 22 38 2 0 0 0 0 M END > 413 > 103904274 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 530.68 > 4.14 > 5 > 4 > 112.37 > 0.49 > 398.11 > 79.43 > 1584.89 > 3162.28 > 2.51 > 3981.07 > 3981.07 > 1995.26 > 2511.89 > 15.85 > 3.16 > 63.10 > 398.11 > 3981.07 > 3162.28 > 3162.28 > 1995.26 > 630.96 > 1584.89 > 5011.87 > 0.63 > 31.62 > 1258.93 > 251.19 > 1000.00 > 398.11 > 316.23 > 3162.28 > 2511.89 > 5011.87 > 3981.07 > 316.23 > 251.19 > 50.12 > 63.10 > 3981.07 > 1.26 > 0.32 > 5011.87 > 1584.89 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 1.58 > 398.11 > 1995.26 > 2.51 > 39.81 > 125.89 > 3162.28 > 15.85 > 398.11 > 50.12 > 79.43 > 125.89 > 794.33 > 3162.28 > 100.00 > 3162.28 > 0.20 > 3162.28 > 1995.26 > 501.19 > 630.96 > 2511.89 > 7943.28 > 3162.28 > 7.94 > 1584.89 > 50.12 $$$$ 103904275 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 6 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 416 > 103904275 > 10043997 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 359.38 > 3.04 > 4 > 3 > 106.07 > 0.26 > 7943.28 > 6309.57 > 2.00 > 6309.57 > 1258.93 > 6309.57 > 316.23 > 0.50 > 1.58 > 251.19 > 7943.28 > 6309.57 > 1000.00 > 1258.93 > 1584.89 > 5.01 > 251.19 > 3981.07 > 2511.89 > 398.11 > 3162.28 > 3162.28 > 1258.93 > 316.23 > 158.49 > 251.19 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 15.85 > 794.33 > 1258.93 > 19.95 > 50.12 > 1584.89 > 1995.26 > 794.33 > 1258.93 > 794.33 > 7943.28 > 125.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 251.19 > 1995.26 > 1584.89 > 1995.26 > 125.89 > 1584.89 > 2511.89 > 1995.26 > 100.00 > 1995.26 > 5011.87 > 1584.89 > 1995.26 > 1000.00 > 63.10 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 2511.89 > 794.33 > 1584.89 > 2511.89 > 3162.28 > 7943.28 > 5011.87 > 7943.28 > 2511.89 > 251.19 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1258.93 > 158.49 > 630.96 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 79.43 > 10000.00 > 7943.28 > 10000.00 > 125.89 > 251.19 > 10000.00 > 1258.93 > 251.19 > 7943.28 > 1258.93 > 10000.00 > 7943.28 > 251.19 > 3981.07 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 15.85 > 3981.07 > 1995.26 > 31.62 > 158.49 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 10000.00 > 199.53 $$$$ 103904276 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 6 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 417 > 103904276 > 6539985 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 375.45 > 3.6 > 4 > 3 > 92.93 > 0.33 > 7943.28 > 6309.57 > 2.00 > 6309.57 > 1258.93 > 6309.57 > 39.81 > 0.79 > 251.19 > 7943.28 > 6309.57 > 1000.00 > 398.11 > 630.96 > 2.51 > 158.49 > 3981.07 > 2511.89 > 794.33 > 3162.28 > 1000.00 > 630.96 > 158.49 > 63.10 > 10.00 > 5011.87 > 0.08 > 0.13 > 10000.00 > 3981.07 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 7.94 > 501.19 > 794.33 > 2.51 > 19.95 > 501.19 > 1995.26 > 125.89 > 794.33 > 1584.89 > 7943.28 > 158.49 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 316.23 > 1995.26 > 1584.89 > 199.53 > 39.81 > 1584.89 > 2511.89 > 630.96 > 100.00 > 10000.00 > 3981.07 > 630.96 > 1995.26 > 501.19 > 79.43 > 3162.28 > 3162.28 > 1584.89 > 10000.00 > 1258.93 > 7943.28 > 7943.28 > 1000.00 > 3981.07 > 5011.87 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 398.11 > 19.95 > 316.23 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 63.10 > 10000.00 > 7943.28 > 10000.00 > 39.81 > 79.43 > 10000.00 > 1000.00 > 100.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 100.00 > 3981.07 > 6309.57 > 3981.07 > 10000.00 > 7943.28 > 3981.07 > 1584.89 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 6.31 > 3981.07 > 1584.89 > 2.51 > 63.10 > 3162.28 > 7943.28 > 1584.89 > 1258.93 > 3162.28 > 3981.07 > 630.96 > 501.19 > 10000.00 > 158.49 $$$$ 103904277 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 13 29 2 0 0 0 0 29 30 1 0 0 0 0 10 30 2 0 0 0 0 9 31 1 0 0 0 0 2 31 1 0 0 0 0 6 31 2 0 0 0 0 M END > 418 > 103904277 > 337548 > MDDR > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 447.41 > 4.26 > 4 > 3 > 92.93 > 0.43 > 7943.28 > 3981.07 > 19.95 > 5011.87 > 125.89 > 6309.57 > 19.95 > 2.51 > 2.00 > 79.43 > 6309.57 > 1000.00 > 1995.26 > 158.49 > 1584.89 > 125.89 > 3981.07 > 251.19 > 794.33 > 3162.28 > 125.89 > 1258.93 > 10.00 > 12.59 > 2.51 > 5011.87 > 6309.57 > 10000.00 > 7943.28 > 3981.07 > 1584.89 > 79.43 > 10.00 > 199.53 > 251.19 > 199.53 > 251.19 > 199.53 > 1258.93 > 630.96 > 398.11 > 7943.28 > 63.10 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 63.10 > 1995.26 > 1584.89 > 63.10 > 39.81 > 1584.89 > 1000.00 > 1995.26 > 501.19 > 3162.28 > 100.00 > 251.19 > 398.11 > 794.33 > 100.00 > 2511.89 > 3162.28 > 1258.93 > 10000.00 > 1258.93 > 7943.28 > 3162.28 > 3162.28 > 5011.87 > 6309.57 > 398.11 > 1258.93 > 10000.00 > 7943.28 > 398.11 > 398.11 > 794.33 > 794.33 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 630.96 > 25.12 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 12.59 > 1000.00 > 7943.28 > 10000.00 > 5011.87 > 5.01 > 25.12 > 10000.00 > 251.19 > 19.95 > 3162.28 > 2511.89 > 10000.00 > 7943.28 > 39.81 > 3981.07 > 398.11 > 125.89 > 10000.00 > 1000.00 > 1584.89 > 1584.89 > 158.49 > 1995.26 > 1584.89 > 1584.89 > 1.26 > 3981.07 > 794.33 > 63.10 > 398.11 > 7943.28 > 125.89 > 251.19 > 3162.28 > 3981.07 > 79.43 > 2511.89 > 12.59 > 630.96 > 10000.00 > 31.62 $$$$ 103904278 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 19 28 2 0 0 0 0 23 28 1 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 419 > 103904278 > 21907506 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 385.46 > 4.46 > 2 > 3 > 70.23 > 0.19 > 7943.28 > 7943.28 > 630.96 > 6309.57 > 1258.93 > 6309.57 > 3162.28 > 79.43 > 25.12 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 199.53 > 630.96 > 3981.07 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 158.49 > 100.00 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 100.00 > 199.53 > 7943.28 > 199.53 > 630.96 > 7943.28 > 1995.26 > 7943.28 > 501.19 > 100000.00 > 1584.89 > 630.96 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 25.12 > 10000.00 > 6309.57 > 1584.89 > 63.10 > 3981.07 > 794.33 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 316.23 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1000.00 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 19.95 > 630.96 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 199.53 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 398.11 > 15.85 > 1258.93 > 1000.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 158.49 > 1258.93 > 10000.00 > 630.96 $$$$ 103904279 Marvin 03131108150D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 29 30 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 19 35 2 0 0 0 0 35 36 1 0 0 0 0 16 36 2 0 0 0 0 15 37 1 0 0 0 0 2 37 1 0 0 0 0 12 37 2 0 0 0 0 M END > 421 > 103904279 > 396189 > MDDR > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 523.5 > 5.06 > 4 > 3 > 92.93 > 0.48 > 7943.28 > 19.95 > 1258.93 > 6309.57 > 19.95 > 3.16 > 15.85 > 25.12 > 7943.28 > 1000.00 > 1000.00 > 19.95 > 158.49 > 12.59 > 25.12 > 1000.00 > 3162.28 > 251.19 > 794.33 > 2.51 > 10.00 > 5011.87 > 1995.26 > 10000.00 > 7943.28 > 398.11 > 158.49 > 12.59 > 100.00 > 316.23 > 100000.00 > 63.10 > 7943.28 > 50.12 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 79.43 > 1995.26 > 1584.89 > 50.12 > 63.10 > 1584.89 > 1995.26 > 630.96 > 251.19 > 199.53 > 31.62 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 25.12 > 63.10 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 630.96 > 50.12 > 3981.07 > 6309.57 > 199.53 > 10000.00 > 3981.07 > 63.10 > 10.00 > 158.49 > 7943.28 > 3162.28 > 25.12 > 10000.00 > 10.00 $$$$ 103904280 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 25 31 2 0 0 0 0 20 32 2 0 0 0 0 32 33 1 0 0 0 0 17 33 2 0 0 0 0 M END > 422 > 103904280 > 18451176 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 455.57 > 4.7 > 4 > 3 > 83.27 > 0.33 > 7943.28 > 3162.28 > 12.59 > 6309.57 > 1258.93 > 6309.57 > 100.00 > 0.79 > 5.01 > 199.53 > 7943.28 > 2511.89 > 1258.93 > 1000.00 > 1258.93 > 12.59 > 158.49 > 1995.26 > 398.11 > 630.96 > 3162.28 > 794.33 > 398.11 > 1258.93 > 125.89 > 19.95 > 5011.87 > 3162.28 > 6309.57 > 7943.28 > 3162.28 > 1584.89 > 251.19 > 10.00 > 199.53 > 398.11 > 31.62 > 199.53 > 316.23 > 3981.07 > 630.96 > 316.23 > 7943.28 > 50.12 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 1995.26 > 1584.89 > 316.23 > 25.12 > 1584.89 > 2511.89 > 1584.89 > 63.10 > 6309.57 > 1000.00 > 1000.00 > 1000.00 > 1000.00 > 79.43 > 1584.89 > 2511.89 > 1258.93 > 10000.00 > 1258.93 > 5011.87 > 5011.87 > 2511.89 > 3981.07 > 5011.87 > 1000.00 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 398.11 > 2511.89 > 1995.26 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 5.01 > 39.81 > 398.11 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1995.26 > 19.95 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 39.81 > 6.31 > 10000.00 > 251.19 > 125.89 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 100.00 > 2511.89 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 2511.89 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 5.01 > 3981.07 > 1995.26 > 3.98 > 63.10 > 794.33 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 199.53 > 100.00 > 398.11 > 10000.00 > 158.49 $$$$ 103904281 Marvin 03131108150D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 30 34 1 0 0 0 0 6 35 1 0 0 0 0 2 35 2 0 0 0 0 M END > 423 > 103904281 > 18451223 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 481.61 > 5.16 > 4 > 3 > 83.27 > 0.34 > 7943.28 > 3162.28 > 10.00 > 6309.57 > 1258.93 > 6309.57 > 63.10 > 0.79 > 7.94 > 316.23 > 7943.28 > 794.33 > 1258.93 > 1000.00 > 1584.89 > 10.00 > 100.00 > 2511.89 > 316.23 > 794.33 > 3162.28 > 316.23 > 398.11 > 1258.93 > 251.19 > 39.81 > 5011.87 > 5011.87 > 6309.57 > 7943.28 > 3162.28 > 1584.89 > 398.11 > 25.12 > 251.19 > 251.19 > 31.62 > 199.53 > 630.96 > 7943.28 > 398.11 > 794.33 > 7943.28 > 100.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 1995.26 > 1584.89 > 251.19 > 15.85 > 1584.89 > 2511.89 > 1995.26 > 63.10 > 5011.87 > 1000.00 > 794.33 > 1995.26 > 398.11 > 63.10 > 1995.26 > 3162.28 > 1995.26 > 10000.00 > 1258.93 > 7943.28 > 1995.26 > 1000.00 > 1258.93 > 1584.89 > 1258.93 > 2511.89 > 10000.00 > 7943.28 > 1000.00 > 1000.00 > 1995.26 > 1995.26 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 31.62 > 31.62 > 398.11 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 19.95 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 50.12 > 7.94 > 10000.00 > 501.19 > 199.53 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 79.43 > 3981.07 > 6309.57 > 1000.00 > 10000.00 > 1995.26 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 6.31 > 3981.07 > 1995.26 > 3.98 > 79.43 > 630.96 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 251.19 > 501.19 > 630.96 > 10000.00 > 251.19 $$$$ 103904282 Marvin 03131108150D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 3 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 7 37 1 0 0 0 0 2 37 2 0 0 0 0 M END > 424 > 103904282 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 499.54 > 4.03 > 5 > 3 > 105.65 > 0.41 > 3981.07 > 7.94 > 1584.89 > 3162.28 > 3981.07 > 5.01 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 630.96 > 50.12 > 19.95 > 1995.26 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 398.11 > 2511.89 > 5011.87 > 1.26 > 79.43 > 3162.28 > 2511.89 > 63.10 > 3162.28 > 3981.07 > 630.96 > 1584.89 > 501.19 > 5011.87 > 3981.07 > 3981.07 > 100.00 > 251.19 > 50.12 > 39.81 > 5011.87 > 3.16 > 2.00 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 316.23 > 15.85 > 630.96 > 501.19 > 10.00 > 125.89 > 6309.57 > 3162.28 > 158.49 > 2511.89 > 125.89 > 794.33 > 1995.26 > 2511.89 > 3981.07 > 3162.28 > 398.11 > 3981.07 > 3981.07 $$$$ 103904283 Marvin 03131108150D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 31 37 2 0 0 0 0 26 38 2 0 0 0 0 38 39 1 0 0 0 0 23 39 2 0 0 0 0 M END > 430 > 103904283 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 539.65 > 3.95 > 5 > 3 > 118.16 > 0.33 > 7943.28 > 7943.28 > 100.00 > 6309.57 > 1258.93 > 6309.57 > 158.49 > 3.98 > 3.98 > 79.43 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 39.81 > 3.98 > 63.10 > 125.89 > 3162.28 > 3981.07 > 199.53 > 63.10 > 79.43 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 501.19 > 19.95 > 398.11 > 1258.93 > 100.00 > 10000.00 > 1995.26 > 10000.00 > 251.19 > 100.00 > 79.43 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 1995.26 > 1584.89 > 199.53 > 79.43 > 1584.89 > 1995.26 > 316.23 > 10000.00 > 6309.57 > 630.96 > 25.12 > 199.53 > 19.95 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 100.00 > 251.19 > 2511.89 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 100.00 > 199.53 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 125.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 15.85 > 794.33 > 39.81 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 2.51 > 39.81 > 25.12 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 158.49 > 158.49 > 10000.00 > 25.12 $$$$ 103904284 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 10 25 2 0 0 0 0 9 26 1 0 0 0 0 2 26 1 0 0 0 0 6 26 2 0 0 0 0 M END > 431 > 103904284 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 361.42 > 3.12 > 4 > 3 > 92.93 > 0.27 > 7943.28 > 3981.07 > 199.53 > 794.33 > 1258.93 > 1995.26 > 398.11 > 50.12 > 3.16 > 501.19 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 158.49 > 125.89 > 1258.93 > 251.19 > 1584.89 > 3162.28 > 3981.07 > 630.96 > 1584.89 > 1584.89 > 199.53 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 79.43 > 1995.26 > 3162.28 > 5.01 > 2511.89 > 1995.26 > 398.11 > 794.33 > 1584.89 > 7943.28 > 251.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 3981.07 > 1258.93 > 1584.89 > 1995.26 > 251.19 > 125.89 > 2511.89 > 3981.07 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 19.95 > 794.33 > 1000.00 > 125.89 > 630.96 > 3981.07 > 7943.28 > 1258.93 > 316.23 > 1258.93 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 1000.00 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 125.89 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 158.49 > 7.94 > 10000.00 > 398.11 > 398.11 > 6309.57 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 501.19 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 398.11 > 1995.26 > 199.53 > 199.53 > 630.96 > 7943.28 > 1584.89 > 794.33 > 1258.93 > 1258.93 > 10000.00 > 251.19 $$$$ 103904285 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 23 29 2 0 0 0 0 18 30 2 0 0 0 0 30 31 1 0 0 0 0 15 31 2 0 0 0 0 14 32 1 0 0 0 0 2 32 1 0 0 0 0 11 32 2 0 0 0 0 M END > 432 > 103904285 > 18451199 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 444.48 > 4.37 > 3 > 3 > 93.18 > 0.29 > 7943.28 > 794.33 > 15.85 > 1584.89 > 1258.93 > 6309.57 > 79.43 > 1.58 > 15.85 > 158.49 > 7943.28 > 6309.57 > 1000.00 > 501.19 > 630.96 > 19.95 > 19.95 > 398.11 > 158.49 > 501.19 > 3162.28 > 3981.07 > 1584.89 > 100.00 > 158.49 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 3981.07 > 1584.89 > 794.33 > 2511.89 > 5011.87 > 5.01 > 50.12 > 2511.89 > 501.19 > 125.89 > 251.19 > 7943.28 > 199.53 > 7943.28 > 10000.00 > 501.19 > 3981.07 > 1995.26 > 1584.89 > 1258.93 > 50.12 > 1584.89 > 1995.26 > 1000.00 > 6309.57 > 2511.89 > 1584.89 > 251.19 > 5.01 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1000.00 > 1258.93 > 1000.00 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 1995.26 > 1995.26 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 1258.93 > 1258.93 > 501.19 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 251.19 > 7943.28 > 7943.28 > 7943.28 > 3.98 > 10000.00 > 316.23 > 7943.28 > 1995.26 > 10000.00 > 501.19 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 3981.07 > 1584.89 > 1995.26 > 1584.89 > 39.81 > 3981.07 > 79.43 > 25.12 > 1258.93 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 31.62 $$$$ 103904286 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 18 30 2 0 0 0 0 30 31 1 0 0 0 0 15 31 2 0 0 0 0 14 32 1 0 0 0 0 2 32 1 0 0 0 0 11 32 2 0 0 0 0 M END > 433 > 103904286 > 18451197 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 444.48 > 4.37 > 3 > 3 > 93.18 > 0.27 > 7943.28 > 7943.28 > 199.53 > 3162.28 > 1258.93 > 2511.89 > 199.53 > 2.00 > 125.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 5.01 > 15.85 > 630.96 > 316.23 > 251.19 > 3162.28 > 3981.07 > 794.33 > 251.19 > 501.19 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 25.12 > 6309.57 > 3162.28 > 10.00 > 7943.28 > 1995.26 > 251.19 > 1000.00 > 398.11 > 7943.28 > 100.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 501.19 > 1995.26 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 1995.26 > 79.43 > 15.85 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 3981.07 > 3162.28 > 1584.89 > 251.19 > 7943.28 > 10000.00 > 7943.28 > 251.19 > 501.19 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1258.93 > 1258.93 > 398.11 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 100.00 > 10000.00 > 158.49 > 398.11 > 7943.28 > 501.19 > 10000.00 > 7943.28 > 2511.89 > 630.96 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 63.10 > 50.12 > 50.12 > 1258.93 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 794.33 > 10000.00 > 100.00 $$$$ 103904287 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 26 32 2 0 0 0 0 21 33 2 0 0 0 0 33 34 1 0 0 0 0 18 34 2 0 0 0 0 M END > 436 > 103904287 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 469.53 > 4.4 > 4 > 3 > 92.93 > 0.23 > 7943.28 > 6309.57 > 10.00 > 6309.57 > 1258.93 > 6309.57 > 630.96 > 1.26 > 3.98 > 501.19 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 5.01 > 79.43 > 1995.26 > 100.00 > 251.19 > 3162.28 > 3981.07 > 199.53 > 2511.89 > 2511.89 > 398.11 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 794.33 > 1000.00 > 7943.28 > 3.98 > 63.10 > 1995.26 > 1995.26 > 10000.00 > 316.23 > 1584.89 > 7943.28 > 158.49 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 2511.89 > 1995.26 > 630.96 > 10000.00 > 3981.07 > 1584.89 > 1995.26 > 316.23 > 100.00 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1584.89 > 1000.00 > 6309.57 > 158.49 > 7943.28 > 10000.00 > 7943.28 > 316.23 > 5011.87 > 3981.07 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 251.19 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 7943.28 > 316.23 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 100.00 > 1000.00 > 79.43 > 158.49 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 39.81 $$$$ 103904288 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 25 26 1 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 27 32 2 0 0 0 0 6 33 1 0 0 0 0 2 33 2 0 0 0 0 M END > 438 > 103904288 > 24894620 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 438.48 > 2.76 > 5 > 3 > 115.16 > 0.27 > 7943.28 > 7943.28 > 31.62 > 6309.57 > 1258.93 > 1258.93 > 1584.89 > 1.00 > 5.01 > 7943.28 > 6309.57 > 1258.93 > 1000.00 > 1000.00 > 158.49 > 1584.89 > 251.19 > 2511.89 > 3981.07 > 501.19 > 158.49 > 158.49 > 5.01 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10.00 > 1584.89 > 6309.57 > 15.85 > 79.43 > 3162.28 > 1258.93 > 199.53 > 1995.26 > 15.85 > 7943.28 > 158.49 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1000.00 > 1584.89 > 1995.26 > 5.01 > 1584.89 > 501.19 > 1995.26 > 630.96 > 6309.57 > 6309.57 > 630.96 > 1995.26 > 158.49 > 6309.57 > 3162.28 > 2511.89 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 251.19 > 7943.28 > 6309.57 > 7943.28 > 1258.93 > 1000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1000.00 > 19.95 > 1000.00 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 316.23 > 501.19 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 15.85 > 6.31 > 10000.00 > 501.19 > 630.96 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 79.43 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 1000.00 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 79.43 > 25.12 > 3981.07 > 630.96 > 1.26 > 6309.57 > 7943.28 > 1584.89 > 398.11 > 3162.28 > 3981.07 > 2511.89 > 31.62 > 10000.00 > 25.12 $$$$ 103904289 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 16 2 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 20 35 2 0 0 0 0 35 36 1 0 0 0 0 17 36 2 0 0 0 0 M END > 439 > 103904289 > 24894081 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 492.46 > 3.22 > 5 > 3 > 115.16 > 0.23 > 7943.28 > 7943.28 > 6.31 > 6309.57 > 1258.93 > 6309.57 > 398.11 > 0.40 > 2.00 > 7.94 > 7943.28 > 6309.57 > 1995.26 > 50.12 > 1000.00 > 1.58 > 7943.28 > 1995.26 > 3981.07 > 3162.28 > 3981.07 > 5011.87 > 25.12 > 25.12 > 1.26 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 125.89 > 630.96 > 2511.89 > 251.19 > 10000.00 > 2511.89 > 79.43 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 630.96 > 2.00 > 1584.89 > 316.23 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 501.19 > 1.00 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 316.23 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 25.12 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 12.59 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 6.31 > 10000.00 > 251.19 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 12.59 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 3.98 > 1584.89 > 3.16 > 2.00 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1000.00 > 1258.93 > 10000.00 > 15.85 $$$$ 103904290 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 16 25 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 26 31 2 0 0 0 0 5 32 2 0 0 0 0 32 33 1 0 0 0 0 2 33 2 0 0 0 0 M END > 449 > 103904290 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 454.55 > 4.2 > 4 > 3 > 97.85 > 0.28 > 7943.28 > 7943.28 > 7.94 > 6309.57 > 1258.93 > 6309.57 > 50.12 > 0.63 > 5.01 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 3.98 > 19.95 > 50.12 > 3162.28 > 3981.07 > 79.43 > 12.59 > 25.12 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 3.16 > 100.00 > 7943.28 > 10.00 > 3162.28 > 1995.26 > 10000.00 > 79.43 > 50.12 > 25.12 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 1995.26 > 1584.89 > 501.19 > 7.94 > 1584.89 > 1995.26 > 100.00 > 10000.00 > 6309.57 > 1584.89 > 3.98 > 31.62 > 2.00 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 398.11 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 39.81 > 25.12 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 10.00 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 5.01 > 316.23 > 15.85 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 6.31 > 3.98 > 2.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 501.19 > 1258.93 > 10000.00 > 2.51 $$$$ 103904291 Marvin 03131108150D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 30 36 1 0 0 0 0 27 36 2 0 0 0 0 6 37 2 0 0 0 0 37 38 1 0 0 0 0 3 38 2 0 0 0 0 M END > 450 > 103904291 > 46223479 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 528.63 > 3.74 > 6 > 4 > 127.32 > 0.28 > 3981.07 > 199.53 > 1258.93 > 6309.57 > 6309.57 > 6.31 > 5011.87 > 3162.28 > 3981.07 > 2511.89 > 158.49 > 6.31 > 12.59 > 251.19 > 3981.07 > 6309.57 > 5011.87 > 2511.89 > 630.96 > 2511.89 > 5011.87 > 3.98 > 3981.07 > 501.19 > 31.62 > 1258.93 > 2511.89 > 125.89 > 100.00 > 3981.07 > 3981.07 > 3981.07 > 316.23 > 1258.93 > 79.43 > 63.10 > 15.85 > 5011.87 > 2.51 > 1.26 > 6309.57 > 1995.26 > 3981.07 > 6309.57 > 2511.89 > 2511.89 > 1995.26 > 3.16 > 398.11 > 3162.28 > 6.31 > 6309.57 > 3162.28 > 1000.00 > 6309.57 > 15.85 > 7943.28 > 63.10 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 50.12 > 3162.28 > 630.96 > 3.16 > 1584.89 > 3981.07 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 100.00 > 10.00 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 158.49 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 63.10 > 63.10 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 316.23 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 63.10 > 7943.28 > 39.81 > 100.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 6.31 > 1995.26 > 6.31 > 10.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 251.19 > 2511.89 > 3981.07 > 6309.57 > 3.16 > 125.89 > 199.53 $$$$ 103904292 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 28 33 2 0 0 0 0 33 34 1 0 0 0 0 25 34 2 0 0 0 0 20 35 2 0 0 0 0 35 36 1 0 0 0 0 17 36 2 0 0 0 0 M END > 452 > 103904292 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 506.53 > 4.52 > 5 > 3 > 107.08 > 0.44 > 7943.28 > 7943.28 > 12.59 > 6309.57 > 1258.93 > 6309.57 > 31.62 > 0.50 > 6.31 > 7943.28 > 199.53 > 1584.89 > 630.96 > 158.49 > 7.94 > 1.00 > 31.62 > 31.62 > 3162.28 > 1995.26 > 316.23 > 10.00 > 19.95 > 1258.93 > 3162.28 > 10000.00 > 1584.89 > 7943.28 > 79.43 > 3.98 > 125.89 > 794.33 > 25.12 > 630.96 > 1995.26 > 10000.00 > 63.10 > 39.81 > 31.62 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 158.49 > 1258.93 > 1584.89 > 50.12 > 10.00 > 1584.89 > 1995.26 > 316.23 > 10000.00 > 1000.00 > 100.00 > 3.16 > 79.43 > 3.16 > 5011.87 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1258.93 > 6309.57 > 7943.28 > 6309.57 > 125.89 > 5011.87 > 10000.00 > 7943.28 > 100.00 > 158.49 > 316.23 > 501.19 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 5011.87 > 1995.26 > 39.81 > 19.95 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 10.00 > 10000.00 > 5011.87 > 5011.87 > 5011.87 > 2.51 > 63.10 > 79.43 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 100.00 > 3162.28 > 5011.87 > 199.53 > 10000.00 > 1258.93 > 1995.26 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 50.12 > 2.00 > 6.31 > 6.31 > 398.11 > 7943.28 > 63.10 > 794.33 > 3981.07 > 251.19 > 12.59 > 7943.28 > 2.51 $$$$ 103904293 Marvin 03131108150D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 30 36 2 0 0 0 0 25 37 2 0 0 0 0 37 38 1 0 0 0 0 22 38 2 0 0 0 0 M END > 454 > 103904293 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 525.62 > 3.74 > 5 > 4 > 126.95 > 0.27 > 7943.28 > 7943.28 > 10.00 > 6309.57 > 1258.93 > 6309.57 > 19.95 > 0.50 > 15.85 > 7943.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 6.31 > 1.00 > 12.59 > 31.62 > 3162.28 > 3981.07 > 63.10 > 6.31 > 10.00 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 3.16 > 100.00 > 7943.28 > 7.94 > 3981.07 > 1995.26 > 10000.00 > 63.10 > 15.85 > 15.85 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 1995.26 > 1584.89 > 63.10 > 7.94 > 1584.89 > 1995.26 > 100.00 > 10000.00 > 6309.57 > 1584.89 > 2.00 > 31.62 > 1.58 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 25.12 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 31.62 > 15.85 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 25.12 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 3.16 > 1584.89 > 7.94 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 2.00 > 3.16 > 3.16 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 199.53 > 1258.93 > 10000.00 > 3.98 $$$$ 103904294 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 18 28 1 0 0 0 0 22 28 2 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 456 > 103904294 > 6540003 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 403.5 > 4.23 > 4 > 3 > 92.93 > 0.33 > 7943.28 > 1000.00 > 158.49 > 1995.26 > 1000.00 > 5011.87 > 25.12 > 12.59 > 15.85 > 199.53 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 19.95 > 158.49 > 1258.93 > 501.19 > 10000.00 > 3162.28 > 1584.89 > 398.11 > 398.11 > 199.53 > 12.59 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 3.98 > 398.11 > 630.96 > 6.31 > 25.12 > 251.19 > 501.19 > 1000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 316.23 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 630.96 > 1995.26 > 1584.89 > 199.53 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 79.43 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 3981.07 > 125.89 > 1995.26 > 1995.26 > 501.19 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 3.98 > 2511.89 > 6309.57 > 199.53 > 794.33 > 7943.28 > 7943.28 > 6309.57 > 158.49 > 794.33 > 1258.93 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 79.43 > 1000.00 > 3981.07 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 630.96 > 10.00 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 25.12 > 6.31 > 10000.00 > 158.49 > 501.19 > 2511.89 > 2511.89 > 10000.00 > 7943.28 > 79.43 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 19.95 > 398.11 > 50.12 > 63.10 > 1000.00 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 199.53 $$$$ 103904295 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 6 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 457 > 103904295 > 18451374 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 374.46 > 4.03 > 3 > 3 > 80.03 > 0.17 > 7943.28 > 1584.89 > 6.31 > 2511.89 > 1258.93 > 6309.57 > 158.49 > 1.58 > 6.31 > 794.33 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 10.00 > 630.96 > 10000.00 > 1258.93 > 2511.89 > 3162.28 > 1584.89 > 5011.87 > 1584.89 > 1000.00 > 79.43 > 5011.87 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 50.12 > 251.19 > 1258.93 > 12.59 > 316.23 > 1258.93 > 1995.26 > 1000.00 > 1995.26 > 1584.89 > 7943.28 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 1584.89 > 1000.00 > 251.19 > 1584.89 > 2511.89 > 1995.26 > 158.49 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 3981.07 > 398.11 > 5011.87 > 3981.07 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 3162.28 > 1995.26 > 6309.57 > 3162.28 > 7943.28 > 2511.89 > 7943.28 > 5011.87 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 251.19 > 158.49 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 125.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 251.19 > 100.00 > 10000.00 > 1584.89 > 1000.00 > 3162.28 > 2511.89 > 10000.00 > 7943.28 > 794.33 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 15.85 > 3981.07 > 1995.26 > 501.19 > 3162.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 158.49 > 2511.89 > 1258.93 > 10000.00 > 398.11 $$$$ 103904296 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 16 25 1 0 0 0 0 19 25 2 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 458 > 103904296 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 389.47 > 4.09 > 4 > 3 > 92.93 > 0.36 > 7943.28 > 1584.89 > 125.89 > 6309.57 > 1258.93 > 3162.28 > 15.85 > 0.25 > 501.19 > 7943.28 > 316.23 > 1995.26 > 1584.89 > 1584.89 > 3.16 > 50.12 > 794.33 > 501.19 > 1000.00 > 3162.28 > 3981.07 > 501.19 > 501.19 > 199.53 > 3981.07 > 10000.00 > 398.11 > 7943.28 > 2511.89 > 316.23 > 1584.89 > 2.51 > 125.89 > 125.89 > 39.81 > 158.49 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 7943.28 > 12.59 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 5011.87 > 39.81 > 1995.26 > 1584.89 > 251.19 > 79.43 > 1584.89 > 2511.89 > 1995.26 > 158.49 > 10000.00 > 1000.00 > 125.89 > 1995.26 > 199.53 > 50.12 > 3162.28 > 794.33 > 501.19 > 10000.00 > 1258.93 > 7943.28 > 630.96 > 1584.89 > 5011.87 > 2511.89 > 125.89 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 79.43 > 1584.89 > 2511.89 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 79.43 > 12.59 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 316.23 > 6309.57 > 6309.57 > 3.98 > 10000.00 > 7943.28 > 2511.89 > 5011.87 > 50.12 > 2.51 > 10000.00 > 794.33 > 50.12 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 316.23 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1000.00 > 794.33 > 1000.00 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 19.95 > 19.95 > 39.81 > 199.53 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 5.01 > 1258.93 > 5011.87 > 316.23 $$$$ 103904297 Marvin 03131108150D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 34 2 0 0 0 0 6 35 1 0 0 0 0 2 35 2 0 0 0 0 M END > 460 > 103904297 > 11442914 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 475.56 > 4.99 > 4 > 3 > 92.93 > 0.29 > 7943.28 > 15.85 > 1258.93 > 6309.57 > 25.12 > 1.26 > 31.62 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 501.19 > 1584.89 > 7.94 > 50.12 > 794.33 > 3162.28 > 3981.07 > 1995.26 > 39.81 > 5.01 > 10000.00 > 10000.00 > 7943.28 > 316.23 > 1000.00 > 7.94 > 199.53 > 3162.28 > 1258.93 > 7943.28 > 125.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1995.26 > 10.00 > 1584.89 > 1995.26 > 125.89 > 10000.00 > 6309.57 > 1000.00 > 6.31 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 158.49 > 158.49 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 100.00 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 31.62 > 15.85 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 63.10 $$$$ 103904298 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 22 27 2 0 0 0 0 7 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 461 > 103904298 > 11749082 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 372.42 > 4.46 > 3 > 3 > 93.18 > 1 > 3.98 > 0.25 > 2.51 > 316.23 > 2.00 > 125.89 > 1.58 > 79.43 > 398.11 > 2.00 > 79.43 > 501.19 $$$$ 103904299 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 21 26 2 0 0 0 0 6 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 462 > 103904299 > 11544961 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 358.4 > 2.81 > 4 > 4 > 108.72 > 1 > 0.63 > 0.05 > 0.40 > 100.00 > 1.26 > 316.23 > 0.32 > 316.23 > 251.19 > 0.32 > 100.00 > 630.96 $$$$ 103904300 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 6 31 1 0 0 0 0 2 31 2 0 0 0 0 M END > 463 > 103904300 > 18451149 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 427.52 > 3.73 > 4 > 4 > 106.05 > 0.34 > 7943.28 > 1258.93 > 5.01 > 6309.57 > 794.33 > 6309.57 > 25.12 > 0.40 > 2.51 > 501.19 > 7943.28 > 3162.28 > 1000.00 > 316.23 > 630.96 > 7.94 > 158.49 > 2511.89 > 501.19 > 794.33 > 3162.28 > 1258.93 > 1000.00 > 199.53 > 79.43 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 1584.89 > 1258.93 > 794.33 > 398.11 > 630.96 > 2.51 > 63.10 > 398.11 > 5011.87 > 501.19 > 1000.00 > 7943.28 > 158.49 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 1995.26 > 1584.89 > 251.19 > 79.43 > 1584.89 > 1995.26 > 79.43 > 3981.07 > 1000.00 > 158.49 > 1258.93 > 79.43 > 1584.89 > 1584.89 > 1584.89 > 10000.00 > 1258.93 > 2511.89 > 1258.93 > 2511.89 > 3162.28 > 1000.00 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 630.96 > 3981.07 > 1000.00 > 1584.89 > 5011.87 > 6309.57 > 7943.28 > 1584.89 > 50.12 > 19.95 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 15.85 > 5011.87 > 7943.28 > 3162.28 > 6.31 > 7943.28 > 398.11 > 3981.07 > 7943.28 > 10000.00 > 199.53 > 3981.07 > 6309.57 > 3162.28 > 10000.00 > 3981.07 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 3.16 > 3981.07 > 5.01 > 79.43 > 1000.00 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 501.19 > 10000.00 > 251.19 $$$$ 103904301 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 18 28 1 0 0 0 0 23 28 2 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 464 > 103904301 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 393.39 > 4.37 > 3 > 4 > 95.83 > 0.92 > 1.26 > 0.25 > 0.79 > 501.19 > 7.94 > 630.96 > 1.00 > 1584.89 > 501.19 > 1.00 > 398.11 > 501.19 $$$$ 103904302 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 27 33 2 0 0 0 0 22 34 2 0 0 0 0 34 35 1 0 0 0 0 19 35 2 0 0 0 0 M END > 465 > 103904302 > 18451135 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 483.63 > 5.36 > 4 > 4 > 106.05 > 0.3 > 7943.28 > 1995.26 > 31.62 > 6309.57 > 1258.93 > 6309.57 > 199.53 > 3.98 > 19.95 > 794.33 > 7943.28 > 1584.89 > 1000.00 > 794.33 > 1584.89 > 31.62 > 630.96 > 3162.28 > 1000.00 > 2511.89 > 3162.28 > 1995.26 > 630.96 > 316.23 > 630.96 > 5011.87 > 2511.89 > 6309.57 > 7943.28 > 2511.89 > 1584.89 > 1258.93 > 501.19 > 501.19 > 15.85 > 158.49 > 501.19 > 7943.28 > 630.96 > 1258.93 > 7943.28 > 251.19 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1995.26 > 1584.89 > 316.23 > 100.00 > 1584.89 > 1995.26 > 100.00 > 3981.07 > 1000.00 > 398.11 > 6309.57 > 398.11 > 2511.89 > 5011.87 > 3162.28 > 10000.00 > 1258.93 > 794.33 > 794.33 > 2511.89 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 1258.93 > 3981.07 > 5011.87 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 79.43 > 39.81 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 79.43 > 10000.00 > 7943.28 > 10000.00 > 158.49 > 10000.00 > 630.96 > 3981.07 > 7943.28 > 10000.00 > 316.23 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 15.85 > 3981.07 > 12.59 > 316.23 > 501.19 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 630.96 > 10000.00 > 501.19 $$$$ 103904303 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 6 33 1 0 0 0 0 2 33 2 0 0 0 0 M END > 467 > 103904303 > 18451141 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 455.57 > 4.31 > 4 > 4 > 106.05 > 0.36 > 7943.28 > 398.11 > 7.94 > 6309.57 > 794.33 > 6309.57 > 63.10 > 1.00 > 3.16 > 398.11 > 7943.28 > 1258.93 > 1000.00 > 1584.89 > 1584.89 > 10.00 > 316.23 > 1584.89 > 316.23 > 501.19 > 3162.28 > 1258.93 > 501.19 > 199.53 > 158.49 > 5011.87 > 3162.28 > 6309.57 > 7943.28 > 3162.28 > 1584.89 > 1258.93 > 158.49 > 251.19 > 3.16 > 50.12 > 125.89 > 5011.87 > 398.11 > 501.19 > 7943.28 > 100.00 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1995.26 > 1584.89 > 501.19 > 39.81 > 1584.89 > 1995.26 > 25.12 > 3162.28 > 501.19 > 125.89 > 3981.07 > 158.49 > 1258.93 > 1584.89 > 1584.89 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 794.33 > 1995.26 > 1258.93 > 3162.28 > 5011.87 > 2511.89 > 7943.28 > 3162.28 > 39.81 > 7.94 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1995.26 > 12.59 > 7943.28 > 7943.28 > 6309.57 > 19.95 > 10000.00 > 199.53 > 2511.89 > 7943.28 > 10000.00 > 158.49 > 3981.07 > 6309.57 > 1995.26 > 10000.00 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 7.94 > 3981.07 > 3.16 > 199.53 > 398.11 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 398.11 > 10000.00 > 316.23 $$$$ 103904304 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 6 35 1 0 0 0 0 2 35 2 0 0 0 0 M END > 468 > 103904304 > 18450918 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 505.61 > 3.54 > 5 > 4 > 126.2 > 0.37 > 7943.28 > 3162.28 > 10.00 > 6309.57 > 1258.93 > 6309.57 > 31.62 > 0.79 > 6.31 > 158.49 > 7943.28 > 1995.26 > 1000.00 > 1584.89 > 1584.89 > 7.94 > 125.89 > 630.96 > 125.89 > 501.19 > 3162.28 > 630.96 > 316.23 > 50.12 > 31.62 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 316.23 > 125.89 > 251.19 > 2.51 > 50.12 > 398.11 > 10000.00 > 316.23 > 1584.89 > 7943.28 > 7.94 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 1995.26 > 1995.26 > 1584.89 > 100.00 > 19.95 > 1584.89 > 1995.26 > 50.12 > 10000.00 > 1000.00 > 794.33 > 501.19 > 25.12 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 251.19 > 794.33 > 1584.89 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 19.95 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 31.62 > 10000.00 > 7943.28 > 10000.00 > 7.94 > 10000.00 > 100.00 > 7943.28 > 7943.28 > 10000.00 > 100.00 > 3981.07 > 6309.57 > 630.96 > 10000.00 > 1995.26 > 794.33 > 1584.89 > 1995.26 > 1584.89 > 1.26 > 3981.07 > 5.01 > 63.10 > 794.33 > 7943.28 > 1000.00 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 79.43 $$$$ 103904305 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 20 26 2 0 0 0 0 15 27 2 0 0 0 0 27 28 1 0 0 0 0 12 28 2 0 0 0 0 M END > 469 > 103904305 > 11710909 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 392.84 > 3.2 > 4 > 3 > 97.86 > 0.83 > 0.32 > 0.79 > 0.16 > 794.33 > 3.16 > 50.12 > 0.16 > 158.49 > 1995.26 > 0.20 > 100.00 > 316.23 $$$$ 103904306 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 13 29 2 0 0 0 0 29 30 1 0 0 0 0 10 30 2 0 0 0 0 9 31 1 0 0 0 0 2 31 1 0 0 0 0 5 31 2 0 0 0 0 M END > 470 > 103904306 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 430.36 > 3.67 > 4 > 4 > 108.72 > 1 > 1.58 > 0.20 > 1.00 > 199.53 > 0.32 > 158.49 > 0.79 > 125.89 > 316.23 > 1.00 > 50.12 > 79.43 $$$$ 103904307 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 6 36 1 0 0 0 0 2 36 2 0 0 0 0 M END > 471 > 103904307 > 18451208 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 497.61 > 4.38 > 5 > 3 > 92.51 > 0.3 > 7943.28 > 3981.07 > 7.94 > 6309.57 > 1258.93 > 6309.57 > 63.10 > 1.00 > 6.31 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 501.19 > 1258.93 > 3.16 > 63.10 > 794.33 > 501.19 > 1000.00 > 3162.28 > 1584.89 > 398.11 > 125.89 > 125.89 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 501.19 > 501.19 > 7943.28 > 31.62 > 1000.00 > 6309.57 > 100.00 > 100.00 > 7943.28 > 63.10 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 7943.28 > 1995.26 > 1584.89 > 100.00 > 3.16 > 1584.89 > 1995.26 > 158.49 > 6309.57 > 2511.89 > 630.96 > 1000.00 > 50.12 > 5011.87 > 6309.57 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 2511.89 > 5011.87 > 5011.87 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 1000.00 > 1584.89 > 3981.07 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 199.53 > 63.10 > 630.96 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 79.43 > 10000.00 > 7943.28 > 10000.00 > 15.85 > 10000.00 > 158.49 > 7943.28 > 5011.87 > 10000.00 > 125.89 > 3981.07 > 6309.57 > 3162.28 > 10000.00 > 3162.28 > 5011.87 > 1584.89 > 1995.26 > 1584.89 > 3.16 > 3981.07 > 5.01 > 63.10 > 630.96 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 39.81 $$$$ 103904308 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 6 32 1 0 0 0 0 2 32 2 0 0 0 0 M END > 472 > 103904308 > 18451073 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 440.52 > 3.99 > 4 > 4 > 108.72 > 0.48 > 7943.28 > 2.51 > 1000.00 > 6309.57 > 12.59 > 0.25 > 0.32 > 7943.28 > 6309.57 > 398.11 > 79.43 > 125.89 > 3.16 > 31.62 > 501.19 > 3162.28 > 794.33 > 199.53 > 19.95 > 25.12 > 5011.87 > 10000.00 > 10000.00 > 5011.87 > 158.49 > 398.11 > 25.12 > 39.81 > 39.81 > 7943.28 > 79.43 > 7943.28 > 7943.28 > 10000.00 > 158.49 > 630.96 > 501.19 > 1584.89 > 25.12 > 1.26 > 1584.89 > 501.19 > 50.12 > 10000.00 > 1258.93 > 50.12 > 3.16 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 794.33 > 7943.28 > 7943.28 > 1584.89 > 63.10 > 12.59 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 63.10 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 2.51 > 3.98 > 794.33 > 7943.28 > 3162.28 > 10000.00 > 1.58 $$$$ 103904309 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 23 29 2 0 0 0 0 18 30 2 0 0 0 0 30 31 1 0 0 0 0 15 31 2 0 0 0 0 M END > 473 > 103904309 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 451.93 > 3.42 > 4 > 4 > 109.13 > 0.43 > 7943.28 > 1.58 > 794.33 > 6309.57 > 6.31 > 0.63 > 3981.07 > 6309.57 > 1995.26 > 10.00 > 79.43 > 12.59 > 199.53 > 3162.28 > 794.33 > 199.53 > 7.94 > 6.31 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 316.23 > 501.19 > 3.16 > 10.00 > 31.62 > 7943.28 > 39.81 > 7943.28 > 7943.28 > 10000.00 > 199.53 > 7943.28 > 1258.93 > 125.89 > 10.00 > 5.01 > 1584.89 > 501.19 > 199.53 > 3162.28 > 1000.00 > 19.95 > 3.16 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 1258.93 > 63.10 > 2.00 > 7943.28 > 6309.57 > 7943.28 > 3162.28 > 1258.93 > 10.00 > 3981.07 > 6309.57 > 2511.89 > 10000.00 > 3981.07 > 2.51 > 398.11 > 7943.28 > 3162.28 > 10000.00 > 0.50 $$$$ 103904310 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 15 32 2 0 0 0 0 M END > 474 > 103904310 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 449.5 > 3.44 > 4 > 4 > 109.13 > 0.35 > 7943.28 > 1995.26 > 3.16 > 5011.87 > 1258.93 > 6309.57 > 3.16 > 0.32 > 1.58 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 39.81 > 316.23 > 6.31 > 1000.00 > 100.00 > 251.19 > 3162.28 > 3981.07 > 398.11 > 19.95 > 6.31 > 5011.87 > 10000.00 > 5011.87 > 7943.28 > 6309.57 > 1584.89 > 794.33 > 794.33 > 7943.28 > 6.31 > 100.00 > 1258.93 > 39.81 > 501.19 > 50.12 > 7943.28 > 79.43 > 7943.28 > 7943.28 > 10000.00 > 398.11 > 6309.57 > 1584.89 > 1258.93 > 3.98 > 3.16 > 1584.89 > 1995.26 > 794.33 > 5011.87 > 794.33 > 1584.89 > 63.10 > 5.01 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 3981.07 > 630.96 > 3981.07 > 316.23 > 7943.28 > 10000.00 > 7943.28 > 316.23 > 398.11 > 1995.26 > 794.33 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 199.53 > 63.10 > 25.12 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 12.59 > 2511.89 > 7943.28 > 6309.57 > 10000.00 > 15.85 > 7943.28 > 3162.28 > 10000.00 > 19.95 > 3981.07 > 6309.57 > 1584.89 > 10000.00 > 1584.89 > 199.53 > 1584.89 > 1995.26 > 1584.89 > 3981.07 > 3.98 > 1000.00 > 7943.28 > 1584.89 > 3162.28 > 2511.89 > 1584.89 > 10000.00 > 2.00 $$$$ 103904311 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 15 30 2 0 0 0 0 30 31 1 0 0 0 0 12 31 2 0 0 0 0 M END > 476 > 103904311 > 11546373 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 426.39 > 3.67 > 4 > 3 > 97.86 > 1 > 2.51 > 0.32 > 1.58 > 501.19 > 0.63 > 316.23 > 0.79 > 398.11 > 794.33 > 1.58 > 125.89 > 199.53 $$$$ 103904312 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 15 31 2 0 0 0 0 31 32 1 0 0 0 0 12 32 2 0 0 0 0 M END > 477 > 103904312 > 11719226 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 444.38 > 3.88 > 4 > 3 > 97.86 > 0.83 > 3.98 > 1.00 > 2.51 > 794.33 > 1.26 > 158.49 > 1.58 > 125.89 > 1258.93 > 1.58 > 125.89 > 199.53 $$$$ 103904313 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 27 32 2 0 0 0 0 6 33 1 0 0 0 0 2 33 2 0 0 0 0 M END > 478 > 103904313 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 454.55 > 4.2 > 4 > 3 > 97.86 > 0.41 > 7943.28 > 2511.89 > 1.58 > 6309.57 > 1258.93 > 6309.57 > 7.94 > 0.20 > 1.26 > 6.31 > 7943.28 > 6309.57 > 1000.00 > 63.10 > 125.89 > 3.16 > 1.00 > 125.89 > 31.62 > 100.00 > 3162.28 > 630.96 > 63.10 > 7.94 > 12.59 > 5011.87 > 3162.28 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 39.81 > 125.89 > 7943.28 > 2.00 > 6.31 > 100.00 > 10000.00 > 7.94 > 25.12 > 7943.28 > 12.59 > 7943.28 > 3981.07 > 10000.00 > 63.10 > 316.23 > 794.33 > 1584.89 > 15.85 > 1.00 > 1584.89 > 398.11 > 25.12 > 10000.00 > 501.19 > 630.96 > 19.95 > 1.58 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1584.89 > 5011.87 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 25.12 > 100.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 3162.28 > 251.19 > 10.00 > 25.12 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1000.00 > 12.59 > 3981.07 > 7943.28 > 10000.00 > 2.51 > 6309.57 > 19.95 > 7943.28 > 7943.28 > 10000.00 > 19.95 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 100.00 > 1584.89 > 1995.26 > 1584.89 > 3981.07 > 2.51 > 2.51 > 158.49 > 7943.28 > 251.19 > 3162.28 > 3981.07 > 251.19 > 125.89 > 10000.00 > 1.58 $$$$ 103904314 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 25 31 2 0 0 0 0 20 32 2 0 0 0 0 32 33 1 0 0 0 0 17 33 2 0 0 0 0 M END > 479 > 103904314 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 458.51 > 3.92 > 4 > 3 > 97.86 > 0.37 > 1584.89 > 7943.28 > 3981.07 > 2.00 > 3981.07 > 1258.93 > 1995.26 > 2511.89 > 1584.89 > 63.10 > 1.26 > 10.00 > 3981.07 > 7943.28 > 6309.57 > 1000.00 > 1000.00 > 2511.89 > 5011.87 > 5.01 > 1.58 > 125.89 > 316.23 > 251.19 > 1258.93 > 630.96 > 3162.28 > 1995.26 > 199.53 > 63.10 > 25.12 > 50.12 > 5011.87 > 50.12 > 6309.57 > 3162.28 > 7943.28 > 3981.07 > 3162.28 > 1000.00 > 31.62 > 1995.26 > 3981.07 > 3.98 > 630.96 > 1584.89 > 2511.89 > 7.94 > 15.85 > 7943.28 > 15.85 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 501.19 > 316.23 > 1258.93 > 79.43 > 6309.57 > 1584.89 > 1995.26 > 398.11 > 1995.26 > 3162.28 > 5011.87 > 25.12 > 3.16 > 7943.28 > 10000.00 > 7943.28 > 501.19 > 2511.89 > 10000.00 > 7943.28 > 316.23 > 3162.28 > 7943.28 > 1000.00 > 100.00 > 31.62 > 3162.28 > 7943.28 > 6309.57 > 7943.28 > 3981.07 > 1.58 > 1000.00 > 1258.93 > 251.19 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6.31 > 39.81 > 7943.28 > 1258.93 > 3162.28 > 630.96 > 1995.26 > 10000.00 > 2.00 > 1000.00 > 199.53 $$$$ 103904315 Marvin 03131108150D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 27 33 2 0 0 0 0 22 34 2 0 0 0 0 34 35 1 0 0 0 0 19 35 2 0 0 0 0 M END > 480 > 103904315 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 486.56 > 4.79 > 4 > 3 > 97.86 > 0.34 > 7943.28 > 7943.28 > 3.16 > 6309.57 > 1258.93 > 6309.57 > 50.12 > 0.40 > 19.95 > 7943.28 > 6309.57 > 3.98 > 1584.89 > 63.10 > 199.53 > 3162.28 > 3981.07 > 125.89 > 100.00 > 158.49 > 3.16 > 3981.07 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 316.23 > 501.19 > 1258.93 > 6.31 > 794.33 > 398.11 > 10000.00 > 19.95 > 7943.28 > 63.10 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 6309.57 > 316.23 > 5.01 > 1584.89 > 158.49 > 10000.00 > 1258.93 > 1584.89 > 1584.89 > 100.00 > 12.59 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 251.19 > 1995.26 > 6309.57 > 3981.07 > 5011.87 > 1995.26 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 316.23 > 31.62 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 398.11 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 25.12 > 10000.00 > 25.12 > 63.10 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 79.43 > 630.96 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 316.23 > 19.95 > 251.19 > 7.94 > 630.96 > 7943.28 > 1584.89 > 125.89 > 3981.07 > 25.12 > 10000.00 > 1.26 $$$$ 103904316 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 19 30 2 0 0 0 0 30 31 1 0 0 0 0 16 31 2 0 0 0 0 M END > 483 > 103904316 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 416.43 > 2.57 > 6 > 3 > 123.64 > 0.45 > 7943.28 > 39.81 > 630.96 > 501.19 > 50.12 > 5.01 > 5.01 > 15.85 > 1000.00 > 1000.00 > 1258.93 > 1584.89 > 1584.89 > 79.43 > 316.23 > 316.23 > 794.33 > 2511.89 > 251.19 > 100.00 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 7943.28 > 251.19 > 1584.89 > 12.59 > 251.19 > 1584.89 > 7943.28 > 125.89 > 7943.28 > 7943.28 > 10000.00 > 251.19 > 1584.89 > 1995.26 > 1584.89 > 251.19 > 1000.00 > 1584.89 > 1995.26 > 39.81 > 630.96 > 1258.93 > 794.33 > 39.81 > 794.33 > 10000.00 > 6309.57 > 3981.07 > 251.19 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 630.96 > 794.33 > 6309.57 > 7943.28 > 5011.87 > 125.89 > 125.89 > 630.96 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 7.94 > 63.10 > 794.33 > 7943.28 > 3162.28 > 10000.00 > 125.89 $$$$ 103904317 Marvin 03131108150D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 28 33 2 0 0 0 0 7 34 2 0 0 0 0 34 35 1 0 0 0 0 4 35 2 0 0 0 0 M END > 490 > 103904317 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 484.57 > 4.05 > 5 > 3 > 107.08 > 0.28 > 7943.28 > 7943.28 > 2.51 > 6309.57 > 1000.00 > 6309.57 > 31.62 > 0.25 > 12.59 > 7943.28 > 6309.57 > 3.98 > 1.58 > 10000.00 > 158.49 > 63.10 > 3162.28 > 3981.07 > 3981.07 > 63.10 > 125.89 > 2.51 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1000.00 > 1584.89 > 398.11 > 3162.28 > 10.00 > 6309.57 > 1995.26 > 10000.00 > 31.62 > 7943.28 > 125.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 316.23 > 5011.87 > 1995.26 > 7.94 > 1258.93 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 31.62 > 5.01 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 199.53 > 5011.87 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 398.11 > 251.19 > 15.85 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 251.19 > 10000.00 > 6309.57 > 10000.00 > 5011.87 > 50.12 > 2.51 > 3981.07 > 19.95 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 15.85 > 501.19 > 6.31 > 6309.57 > 7943.28 > 1000.00 > 199.53 > 3981.07 > 79.43 > 10000.00 > 0.63 $$$$ 103904318 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 30 34 1 0 0 0 0 27 34 2 0 0 0 0 6 35 2 0 0 0 0 35 36 1 0 0 0 0 3 36 2 0 0 0 0 M END > 491 > 103904318 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 500.57 > 3.16 > 6 > 4 > 127.32 > 0.14 > 7943.28 > 7943.28 > 6309.57 > 1258.93 > 6309.57 > 19.95 > 6.31 > 7943.28 > 1995.26 > 3.16 > 10000.00 > 6309.57 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 19.95 > 25.12 > 0.79 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3.16 > 100000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 25.12 > 3162.28 > 1995.26 > 1.58 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 12.59 > 1.26 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 7.94 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 10000.00 > 5011.87 > 15.85 > 2.51 > 10000.00 > 6.31 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 3.16 > 1995.26 > 1.58 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 251.19 > 10000.00 > 0.25 $$$$ 103904319 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 27 33 2 0 0 0 0 22 34 2 0 0 0 0 34 35 1 0 0 0 0 19 35 2 0 0 0 0 M END > 493 > 103904319 > 11306240 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 483.63 > 5.39 > 4 > 3 > 83.27 > 0.22 > 7943.28 > 6309.57 > 25.12 > 5011.87 > 2511.89 > 6309.57 > 630.96 > 3.98 > 398.11 > 794.33 > 7943.28 > 3162.28 > 1258.93 > 1258.93 > 1584.89 > 19.95 > 1000.00 > 7943.28 > 2511.89 > 1000.00 > 1258.93 > 3162.28 > 1258.93 > 1258.93 > 1258.93 > 794.33 > 50.12 > 5011.87 > 251.19 > 6309.57 > 5011.87 > 7943.28 > 5011.87 > 1584.89 > 1000.00 > 100.00 > 398.11 > 1584.89 > 10.00 > 199.53 > 158.49 > 1000.00 > 10000.00 > 1000.00 > 794.33 > 7943.28 > 251.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1995.26 > 1584.89 > 1000.00 > 251.19 > 1584.89 > 2511.89 > 1995.26 > 199.53 > 10000.00 > 1258.93 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 3981.07 > 2511.89 > 1584.89 > 10000.00 > 1258.93 > 6309.57 > 5011.87 > 3162.28 > 3162.28 > 6309.57 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 2511.89 > 3162.28 > 3162.28 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 31.62 > 50.12 > 1258.93 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 39.81 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 31.62 > 50.12 > 10000.00 > 1995.26 > 158.49 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 316.23 > 3981.07 > 6309.57 > 3981.07 > 10000.00 > 3981.07 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 3.98 > 3981.07 > 1995.26 > 100.00 > 251.19 > 1000.00 > 7943.28 > 1584.89 > 1995.26 > 3162.28 > 3981.07 > 125.89 > 2511.89 > 794.33 > 10000.00 > 501.19 $$$$ 103904320 Marvin 03131108150D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 31 37 2 0 0 0 0 26 38 2 0 0 0 0 38 39 1 0 0 0 0 23 39 2 0 0 0 0 M END > 501 > 103904320 > 18450577 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 542.69 > 4.54 > 5 > 4 > 112.37 > 0.47 > 7943.28 > 3162.28 > 15.85 > 5011.87 > 1258.93 > 6309.57 > 31.62 > 0.40 > 50.12 > 25.12 > 7943.28 > 3162.28 > 501.19 > 158.49 > 398.11 > 5.01 > 10.00 > 63.10 > 39.81 > 316.23 > 3162.28 > 1258.93 > 125.89 > 15.85 > 10.00 > 1258.93 > 1258.93 > 12.59 > 3162.28 > 1258.93 > 7943.28 > 251.19 > 5.01 > 125.89 > 1995.26 > 12.59 > 158.49 > 1995.26 > 10000.00 > 125.89 > 31.62 > 39.81 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 199.53 > 1995.26 > 1584.89 > 25.12 > 25.12 > 1584.89 > 794.33 > 19.95 > 1995.26 > 501.19 > 63.10 > 398.11 > 100.00 > 199.53 > 1258.93 > 1000.00 > 7943.28 > 1258.93 > 5011.87 > 501.19 > 1258.93 > 3981.07 > 6309.57 > 158.49 > 3981.07 > 7943.28 > 7943.28 > 100.00 > 125.89 > 2511.89 > 794.33 > 1584.89 > 5011.87 > 7943.28 > 7943.28 > 630.96 > 501.19 > 25.12 > 19.95 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3.98 > 5011.87 > 7943.28 > 3162.28 > 1995.26 > 5.01 > 794.33 > 31.62 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 19.95 > 1258.93 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 630.96 > 1584.89 > 251.19 > 1995.26 > 1584.89 > 25.12 > 3.98 > 6.31 > 501.19 > 7943.28 > 398.11 > 794.33 > 3981.07 > 630.96 > 1258.93 > 10000.00 > 2.51 $$$$ 103904321 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 11 20 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 M END > 502 > 103904321 > 18450667 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 433.55 > 4.34 > 4 > 2 > 88.84 > 0.16 > 7943.28 > 1995.26 > 39.81 > 6309.57 > 1258.93 > 5011.87 > 19.95 > 1.58 > 794.33 > 158.49 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 6.31 > 2511.89 > 2511.89 > 25.12 > 39.81 > 3162.28 > 3981.07 > 39.81 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1000.00 > 1000.00 > 1258.93 > 7943.28 > 1000.00 > 3981.07 > 3981.07 > 398.11 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 316.23 > 1584.89 > 5.01 > 630.96 > 1584.89 > 1995.26 > 1258.93 > 10000.00 > 6309.57 > 1584.89 > 3981.07 > 398.11 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 2511.89 > 3162.28 > 6309.57 > 10000.00 > 7943.28 > 79.43 > 3981.07 > 1000.00 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1258.93 > 1995.26 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 63.10 > 10000.00 > 125.89 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1258.93 > 3981.07 > 15.85 > 501.19 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 3.98 $$$$ 103904322 Marvin 03131108150D 36 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 28 34 2 0 0 0 0 23 35 2 0 0 0 0 35 36 1 0 0 0 0 20 36 2 0 0 0 0 M END > 504 > 103904322 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 502.56 > 3.76 > 5 > 4 > 118.09 > 0.39 > 7943.28 > 1995.26 > 3.16 > 6309.57 > 1258.93 > 6309.57 > 31.62 > 0.50 > 25.12 > 7943.28 > 6309.57 > 5.01 > 3.16 > 1584.89 > 125.89 > 100.00 > 3162.28 > 1584.89 > 63.10 > 79.43 > 100.00 > 3.98 > 1584.89 > 10000.00 > 1584.89 > 7943.28 > 2511.89 > 1584.89 > 158.49 > 316.23 > 794.33 > 2.00 > 630.96 > 501.19 > 6309.57 > 12.59 > 7943.28 > 39.81 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 2511.89 > 199.53 > 39.81 > 1584.89 > 125.89 > 2511.89 > 630.96 > 1258.93 > 630.96 > 31.62 > 12.59 > 1584.89 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1258.93 > 3162.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 316.23 > 1000.00 > 2511.89 > 1000.00 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 794.33 > 1995.26 > 199.53 > 50.12 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 316.23 > 2511.89 > 7943.28 > 1995.26 > 3981.07 > 25.12 > 10000.00 > 19.95 > 79.43 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 100.00 > 501.19 > 6309.57 > 6309.57 > 10000.00 > 6309.57 > 5011.87 > 1584.89 > 1995.26 > 1584.89 > 251.19 > 19.95 > 501.19 > 10.00 > 398.11 > 7943.28 > 501.19 > 79.43 > 3981.07 > 19.95 > 10000.00 > 0.79 $$$$ 103904323 Marvin 03131108150D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 6 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 29 34 2 0 0 0 0 34 35 1 0 0 0 0 26 35 2 0 0 0 0 21 36 2 0 0 0 0 36 37 1 0 0 0 0 18 37 2 0 0 0 0 17 38 1 0 0 0 0 2 38 1 0 0 0 0 14 38 2 0 0 0 0 M END > 506 > 103904323 > 46223254 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 536.55 > 3.98 > 6 > 4 > 127.32 > 0.57 > 3981.07 > 19.95 > 1584.89 > 3162.28 > 3981.07 > 10.00 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 19.95 > 2.51 > 12.59 > 63.10 > 3981.07 > 3981.07 > 1258.93 > 501.19 > 63.10 > 2511.89 > 5011.87 > 1.26 > 1.26 > 3162.28 > 25.12 > 79.43 > 50.12 > 100.00 > 19.95 > 25.12 > 199.53 > 3981.07 > 1000.00 > 31.62 > 125.89 > 15.85 > 3.98 > 5.01 > 5011.87 > 2.51 > 0.79 > 1995.26 > 1584.89 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 63.10 > 0.63 > 199.53 > 794.33 > 1.58 > 794.33 > 3162.28 > 125.89 > 2511.89 > 10.00 > 316.23 > 63.10 > 1258.93 > 3981.07 > 3162.28 > 1.58 > 15.85 > 100.00 $$$$ 103904324 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 30 36 2 0 0 0 0 25 37 2 0 0 0 0 37 38 1 0 0 0 0 22 38 2 0 0 0 0 M END > 507 > 103904324 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 534.65 > 3.86 > 5 > 4 > 112.37 > 0.44 > 1995.26 > 501.19 > 1584.89 > 3981.07 > 2.51 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 158.49 > 25.12 > 251.19 > 501.19 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 630.96 > 2511.89 > 50.12 > 1.26 > 39.81 > 1000.00 > 794.33 > 1000.00 > 398.11 > 316.23 > 5011.87 > 2511.89 > 5011.87 > 3981.07 > 251.19 > 794.33 > 199.53 > 316.23 > 5011.87 > 7.94 > 0.40 > 6309.57 > 1584.89 > 1258.93 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 39.81 > 1258.93 > 3162.28 > 2.51 > 19.95 > 316.23 > 3162.28 > 199.53 > 1000.00 > 63.10 > 125.89 > 100.00 > 794.33 > 3162.28 > 79.43 > 3162.28 > 0.20 > 3162.28 > 1995.26 > 2511.89 > 630.96 > 2511.89 > 7943.28 > 3162.28 > 7.94 > 1258.93 > 100.00 $$$$ 103904325 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 6 38 1 0 0 0 0 2 38 2 0 0 0 0 M END > 509 > 103904325 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 525.71 > 6.79 > 4 > 4 > 106.05 > 0.59 > 501.19 > 100.00 > 1000.00 > 3162.28 > 3162.28 > 39.81 > 630.96 > 1584.89 > 794.33 > 630.96 > 158.49 > 63.10 > 50.12 > 794.33 > 2511.89 > 1258.93 > 630.96 > 1000.00 > 398.11 > 1584.89 > 1584.89 > 3.98 > 316.23 > 630.96 > 199.53 > 501.19 > 501.19 > 316.23 > 794.33 > 1000.00 > 1995.26 > 3162.28 > 794.33 > 398.11 > 630.96 > 251.19 > 316.23 > 630.96 > 19.95 > 7.94 > 1258.93 > 1995.26 > 199.53 > 501.19 > 1000.00 > 398.11 > 630.96 > 31.62 > 199.53 > 316.23 > 50.12 > 1584.89 > 316.23 > 501.19 > 1258.93 > 3162.28 > 398.11 > 1995.26 > 2511.89 > 3162.28 > 5011.87 > 5011.87 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 630.96 > 125.89 > 630.96 > 1584.89 > 1258.93 > 125.89 > 316.23 > 3162.28 $$$$ 103904326 Marvin 03131108150D 36 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 28 34 2 0 0 0 0 23 35 2 0 0 0 0 35 36 1 0 0 0 0 20 36 2 0 0 0 0 M END > 511 > 103904326 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 498.6 > 4.04 > 5 > 4 > 118.09 > 0.4 > 3981.07 > 50.12 > 1584.89 > 7943.28 > 5011.87 > 31.62 > 6309.57 > 2511.89 > 5011.87 > 2511.89 > 7.94 > 1.26 > 12.59 > 25.12 > 3981.07 > 7943.28 > 3981.07 > 100.00 > 25.12 > 1000.00 > 2511.89 > 3.98 > 2511.89 > 63.10 > 19.95 > 251.19 > 316.23 > 79.43 > 100.00 > 3981.07 > 3981.07 > 3162.28 > 31.62 > 50.12 > 158.49 > 316.23 > 2.00 > 5011.87 > 3.16 > 1.00 > 7943.28 > 1995.26 > 5011.87 > 6309.57 > 2511.89 > 1995.26 > 63.10 > 1.58 > 125.89 > 199.53 > 3.98 > 251.19 > 3162.28 > 63.10 > 6309.57 > 12.59 > 100000.00 > 3.98 > 3162.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 25.12 > 2511.89 > 15.85 > 12.59 > 1000.00 > 316.23 > 1995.26 > 50.12 > 10000.00 > 1258.93 > 1584.89 > 100.00 > 50.12 > 6.31 > 1995.26 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 3981.07 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 251.19 > 125.89 > 3981.07 > 794.33 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1000.00 > 1258.93 > 25.12 > 39.81 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 25.12 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 6.31 > 10000.00 > 12.59 > 39.81 > 7943.28 > 1000.00 > 10000.00 > 7943.28 > 19.95 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 2511.89 > 1584.89 > 316.23 > 1995.26 > 1584.89 > 125.89 > 50.12 > 2.51 > 398.11 > 7943.28 > 158.49 > 50.12 > 3981.07 > 1258.93 > 63.10 > 19.95 > 2511.89 > 3981.07 > 7943.28 > 31.62 > 251.19 $$$$ 103904327 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 13 28 2 0 0 0 0 28 29 1 0 0 0 0 10 29 2 0 0 0 0 9 30 1 0 0 0 0 2 30 1 0 0 0 0 6 30 2 0 0 0 0 M END > 516 > 103904327 > 18451363 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 428.43 > 4.49 > 3 > 3 > 80.03 > 0.06 > 7943.28 > 7943.28 > 199.53 > 3162.28 > 1258.93 > 6309.57 > 1258.93 > 251.19 > 12.59 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 1000.00 > 1995.26 > 1000.00 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 3162.28 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 794.33 > 7943.28 > 6.31 > 1584.89 > 7943.28 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 3162.28 > 10000.00 > 6309.57 > 1584.89 > 316.23 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 3162.28 > 6309.57 > 3162.28 > 3162.28 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 2511.89 > 158.49 > 1584.89 > 10000.00 > 6309.57 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1000.00 > 794.33 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904328 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 21 25 2 0 0 0 0 6 26 1 0 0 0 0 2 26 2 0 0 0 0 M END > 517 > 103904328 > 16125042 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 342.39 > 4.17 > 2 > 3 > 69.81 > 0.13 > 7943.28 > 2.51 > 1258.93 > 6309.57 > 5011.87 > 3.98 > 3.98 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 31.62 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 79.43 > 1584.89 > 316.23 > 1258.93 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1995.26 > 1258.93 > 1584.89 > 1000.00 > 398.11 > 1995.26 > 6309.57 > 794.33 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 398.11 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904329 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 16 25 1 0 0 0 0 19 25 2 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 518 > 103904329 > 9950716 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 359.38 > 3.04 > 4 > 3 > 106.07 > 0.17 > 7943.28 > 5011.87 > 501.19 > 1995.26 > 1258.93 > 6309.57 > 5011.87 > 39.81 > 1.58 > 794.33 > 7943.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 25.12 > 100.00 > 3162.28 > 398.11 > 398.11 > 3162.28 > 3981.07 > 1258.93 > 2511.89 > 5011.87 > 158.49 > 5011.87 > 10000.00 > 1000.00 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 25.12 > 1000.00 > 3981.07 > 10.00 > 1584.89 > 10000.00 > 1995.26 > 3162.28 > 3162.28 > 1995.26 > 1584.89 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1258.93 > 2511.89 > 1995.26 > 1584.89 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 794.33 > 31.62 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 19.95 > 794.33 > 1995.26 > 50.12 > 1995.26 > 2511.89 > 7943.28 > 1258.93 > 316.23 > 1995.26 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 1258.93 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 1995.26 > 50.12 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 316.23 > 10.00 > 10000.00 > 1000.00 > 501.19 > 7943.28 > 2511.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 1000.00 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 630.96 > 79.43 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904330 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 15 28 1 0 0 0 0 19 28 2 0 0 0 0 16 29 1 0 0 0 0 12 29 2 0 0 0 0 7 30 1 0 0 0 0 2 30 2 0 0 0 0 M END > 519 > 103904330 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 415.51 > 4.56 > 4 > 3 > 92.93 > 0.19 > 6309.57 > 6309.57 > 19.95 > 6309.57 > 1258.93 > 5011.87 > 5011.87 > 10.00 > 31.62 > 630.96 > 7943.28 > 1584.89 > 1258.93 > 1584.89 > 1584.89 > 63.10 > 1584.89 > 10000.00 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 7943.28 > 1258.93 > 158.49 > 31.62 > 5011.87 > 6309.57 > 3162.28 > 7943.28 > 2511.89 > 794.33 > 1584.89 > 125.89 > 1000.00 > 199.53 > 31.62 > 158.49 > 3162.28 > 1995.26 > 316.23 > 3162.28 > 3162.28 > 1258.93 > 3162.28 > 1995.26 > 6309.57 > 5011.87 > 5011.87 > 10000.00 > 5011.87 > 501.19 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 31.62 > 10000.00 > 2511.89 > 1584.89 > 1995.26 > 7943.28 > 794.33 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 1258.93 > 3981.07 > 5011.87 > 3162.28 > 6309.57 > 6309.57 > 3162.28 > 630.96 > 10000.00 > 7943.28 > 7943.28 > 316.23 > 6309.57 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 50.12 > 3981.07 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 316.23 > 1584.89 > 5011.87 > 10000.00 > 5011.87 > 1584.89 > 3162.28 > 1584.89 > 1584.89 > 31.62 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 158.49 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 3.16 > 3981.07 > 1995.26 > 630.96 > 630.96 > 3162.28 > 7943.28 > 1584.89 > 1584.89 > 794.33 > 3981.07 > 100.00 > 158.49 > 1258.93 > 10000.00 > 630.96 $$$$ 103904331 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 10 28 2 0 0 0 0 5 29 2 0 0 0 0 29 30 1 0 0 0 0 2 30 2 0 0 0 0 M END > 520 > 103904331 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 418.47 > 2.87 > 5 > 4 > 122.03 > 0.15 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 794.33 > 5011.87 > 79.43 > 50.12 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 63.10 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 794.33 > 0.63 > 3981.07 > 1995.26 > 5011.87 > 1995.26 > 1584.89 > 7943.28 > 15.85 > 7943.28 > 7943.28 > 3981.07 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 1000.00 > 1584.89 > 1995.26 > 501.19 > 125.89 > 5011.87 > 794.33 > 2511.89 > 3981.07 > 1258.93 > 7943.28 > 3162.28 > 5011.87 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 251.19 > 19.95 > 6309.57 > 158.49 > 1995.26 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 630.96 > 6309.57 > 6309.57 > 7943.28 > 50.12 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 100.00 > 10000.00 > 1584.89 > 39.81 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 1995.26 > 6309.57 > 1584.89 > 501.19 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904332 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 25 2 0 0 0 0 20 25 1 0 0 0 0 15 26 2 0 0 0 0 26 27 1 0 0 0 0 12 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 7 32 1 0 0 0 0 2 32 2 0 0 0 0 M END > 523 > 103904332 > 11189864 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 439.43 > 4.92 > 2 > 3 > 70.23 > 0.09 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 398.11 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 3162.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3162.28 > 10000.00 > 79.43 > 125.89 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 630.96 > 7943.28 > 3981.07 > 1584.89 > 6309.57 > 1995.26 > 10000.00 > 316.23 > 1584.89 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 39.81 > 10000.00 > 6309.57 > 1584.89 > 398.11 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1000.00 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1258.93 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 31.62 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 794.33 > 15.85 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 125.89 > 1258.93 > 10000.00 > 630.96 $$$$ 103904333 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 21 26 2 0 0 0 0 6 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 524 > 103904333 > 11314310 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 357.41 > 3.96 > 3 > 4 > 95.83 > 0.17 > 7943.28 > 1995.26 > 3.98 > 6309.57 > 1258.93 > 5011.87 > 794.33 > 0.63 > 3.16 > 794.33 > 7943.28 > 3981.07 > 1258.93 > 1000.00 > 1258.93 > 5.01 > 1258.93 > 3981.07 > 2511.89 > 1584.89 > 3162.28 > 1584.89 > 10000.00 > 1258.93 > 1000.00 > 50.12 > 5011.87 > 10000.00 > 6309.57 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 100.00 > 199.53 > 3162.28 > 63.10 > 251.19 > 1000.00 > 1995.26 > 79.43 > 1000.00 > 1995.26 > 1584.89 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 1000.00 > 1995.26 > 1584.89 > 1995.26 > 199.53 > 1584.89 > 2511.89 > 1258.93 > 199.53 > 1000.00 > 3162.28 > 1584.89 > 1995.26 > 794.33 > 1000.00 > 6309.57 > 3981.07 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 1995.26 > 6309.57 > 3981.07 > 6309.57 > 3162.28 > 6309.57 > 794.33 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 3981.07 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 316.23 > 501.19 > 1258.93 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 3981.07 > 3981.07 > 100.00 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 31.62 > 1584.89 > 7943.28 > 1258.93 > 1995.26 > 3981.07 > 5011.87 > 10000.00 > 7943.28 > 1995.26 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 251.19 > 3981.07 > 1258.93 > 39.81 > 1000.00 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 100.00 > 1584.89 > 1258.93 > 5011.87 > 630.96 $$$$ 103904334 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 20 2 0 0 0 0 9 21 2 0 0 0 0 21 22 1 0 0 0 0 6 22 2 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 525 > 103904334 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 436.3 > 4.71 > 3 > 4 > 95.83 > 0.16 > 7943.28 > 3981.07 > 15.85 > 6309.57 > 1258.93 > 6309.57 > 1584.89 > 3.16 > 39.81 > 794.33 > 7943.28 > 6309.57 > 1258.93 > 1258.93 > 1584.89 > 19.95 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 3162.28 > 794.33 > 10000.00 > 1258.93 > 1584.89 > 50.12 > 5011.87 > 6309.57 > 3981.07 > 7943.28 > 3162.28 > 794.33 > 630.96 > 100.00 > 3981.07 > 3162.28 > 63.10 > 398.11 > 501.19 > 1995.26 > 6309.57 > 3162.28 > 1000.00 > 1584.89 > 6309.57 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 251.19 > 1584.89 > 2511.89 > 1995.26 > 794.33 > 5011.87 > 3981.07 > 1584.89 > 1995.26 > 1584.89 > 1258.93 > 6309.57 > 6309.57 > 6309.57 > 7943.28 > 1258.93 > 6309.57 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 1000.00 > 10000.00 > 7943.28 > 5011.87 > 3162.28 > 6309.57 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 251.19 > 794.33 > 1584.89 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 31.62 > 3162.28 > 6309.57 > 7943.28 > 5011.87 > 50.12 > 125.89 > 6309.57 > 1584.89 > 3162.28 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1258.93 > 3981.07 > 6309.57 > 5011.87 > 10000.00 > 1995.26 > 7943.28 > 1258.93 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 50.12 > 1584.89 > 1258.93 > 199.53 > 1000.00 > 3162.28 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 3981.07 > 199.53 > 50.12 > 1258.93 > 10000.00 > 630.96 $$$$ 103904335 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 15 21 2 0 0 0 0 10 22 2 0 0 0 0 22 23 1 0 0 0 0 7 23 2 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 3 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 526 > 103904335 > 11856204 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 453.29 > 4.22 > 4 > 3 > 102.41 > 0.28 > 7943.28 > 794.33 > 79.43 > 6309.57 > 1258.93 > 6309.57 > 1258.93 > 10.00 > 50.12 > 316.23 > 7943.28 > 5011.87 > 1258.93 > 251.19 > 1258.93 > 125.89 > 316.23 > 10000.00 > 630.96 > 1258.93 > 3162.28 > 1995.26 > 7943.28 > 1000.00 > 398.11 > 5.01 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 25.12 > 15.85 > 2511.89 > 630.96 > 316.23 > 125.89 > 1258.93 > 1995.26 > 1995.26 > 1258.93 > 1000.00 > 7943.28 > 501.19 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 1995.26 > 1584.89 > 1995.26 > 125.89 > 1584.89 > 2511.89 > 1995.26 > 1000.00 > 10000.00 > 2511.89 > 1584.89 > 630.96 > 5011.87 > 125.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1995.26 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 501.19 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 316.23 > 158.49 > 1584.89 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 15.85 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 19.95 > 31.62 > 10000.00 > 158.49 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 2511.89 > 6309.57 > 3981.07 > 10000.00 > 3162.28 > 7943.28 > 1584.89 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 15.85 > 3981.07 > 1000.00 > 316.23 > 158.49 > 794.33 > 7943.28 > 199.53 > 1258.93 > 3162.28 > 3981.07 > 158.49 > 15.85 > 630.96 > 10000.00 > 501.19 $$$$ 103904336 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 24 30 2 0 0 0 0 19 31 2 0 0 0 0 31 32 1 0 0 0 0 16 32 2 0 0 0 0 M END > 528 > 103904336 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 449.5 > 3.31 > 4 > 4 > 109.13 > 0.27 > 7943.28 > 6309.57 > 50.12 > 6309.57 > 1258.93 > 6309.57 > 12.59 > 1.58 > 31.62 > 7943.28 > 6309.57 > 1584.89 > 251.19 > 7.94 > 10000.00 > 158.49 > 398.11 > 3162.28 > 3981.07 > 158.49 > 1258.93 > 2511.89 > 12.59 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 3.16 > 6309.57 > 5011.87 > 2.00 > 1995.26 > 1000.00 > 10000.00 > 12.59 > 5.01 > 3162.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 316.23 > 7943.28 > 31.62 > 25.12 > 1584.89 > 2511.89 > 1995.26 > 794.33 > 10000.00 > 3981.07 > 1584.89 > 1995.26 > 50.12 > 12.59 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 794.33 > 100.00 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 398.11 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 39.81 > 10000.00 > 251.19 > 31.62 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 125.89 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1000.00 > 10.00 > 794.33 > 10.00 > 398.11 > 7943.28 > 1584.89 > 398.11 > 3981.07 > 1584.89 > 15.85 > 63.10 > 10000.00 $$$$ 103904337 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 21 26 1 0 0 0 0 6 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 529 > 103904337 > 390810 > MDDR > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 357.41 > 3.49 > 2 > 3 > 70.23 > 0.14 > 7943.28 > 7943.28 > 63.10 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 3.98 > 7.94 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 19.95 > 1584.89 > 10000.00 > 6309.57 > 398.11 > 3162.28 > 3981.07 > 10000.00 > 158.49 > 630.96 > 100.00 > 5011.87 > 2511.89 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 25.12 > 2511.89 > 7943.28 > 39.81 > 125.89 > 7943.28 > 1995.26 > 1584.89 > 794.33 > 316.23 > 7943.28 > 316.23 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 2511.89 > 1995.26 > 50.12 > 10000.00 > 6309.57 > 1258.93 > 1995.26 > 1000.00 > 630.96 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 2511.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 501.19 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1584.89 > 3981.07 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 3981.07 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 6309.57 > 5011.87 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 316.23 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 501.19 > 1258.93 > 10000.00 > 630.96 $$$$ 103904338 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 530 > 103904338 > 11710853 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 390.41 > 3.22 > 4 > 3 > 97.86 > 0.25 > 7943.28 > 6309.57 > 1.00 > 1995.26 > 1258.93 > 316.23 > 3162.28 > 2.00 > 0.40 > 501.19 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 7943.28 > 158.49 > 1258.93 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 0.32 > 501.19 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 1000.00 > 630.96 > 1584.89 > 3162.28 > 3162.28 > 7943.28 > 1995.26 > 7943.28 > 6309.57 > 3162.28 > 199.53 > 10000.00 > 63.10 > 158.49 > 1584.89 > 7943.28 > 1000.00 > 10000.00 > 7943.28 > 630.96 > 3981.07 > 10.00 > 3981.07 > 1995.26 > 0.79 > 501.19 > 3162.28 > 3981.07 > 316.23 > 1258.93 > 10000.00 > 630.96 $$$$ 103904339 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 531 > 103904339 > 11588815 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 372.42 > 3.02 > 4 > 3 > 97.86 > 0.19 > 7943.28 > 1995.26 > 25.12 > 1584.89 > 1258.93 > 398.11 > 1995.26 > 2.00 > 2.51 > 501.19 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 5.01 > 1584.89 > 1995.26 > 1584.89 > 1000.00 > 1584.89 > 1584.89 > 3162.28 > 1995.26 > 3162.28 > 100.00 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 398.11 > 794.33 > 3162.28 > 316.23 > 1000.00 > 630.96 > 1995.26 > 1258.93 > 501.19 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1995.26 > 31.62 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 794.33 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 794.33 > 398.11 > 794.33 > 3162.28 > 3981.07 > 2511.89 > 7943.28 > 5011.87 > 1584.89 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 398.11 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 100.00 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 79.43 > 125.89 > 10000.00 > 1584.89 > 3162.28 > 7943.28 > 630.96 > 10000.00 > 7943.28 > 794.33 > 3981.07 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 2511.89 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 12.59 > 3981.07 > 1995.26 > 3.98 > 630.96 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 251.19 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904340 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 22 27 2 0 0 0 0 7 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 532 > 103904340 > 396702 > MDDR > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 375.4 > 4.17 > 3 > 4 > 95.83 > 0.15 > 3981.07 > 1.00 > 1584.89 > 3162.28 > 3981.07 > 7.94 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 630.96 > 25.12 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 7.94 > 6309.57 > 3162.28 > 2511.89 > 1000.00 > 3162.28 > 2511.89 > 1995.26 > 5011.87 > 1584.89 > 5011.87 > 1584.89 > 2511.89 > 3162.28 > 3162.28 > 630.96 > 501.19 > 5011.87 > 50.12 > 3.98 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 1000.00 > 2511.89 > 3981.07 > 79.43 > 1584.89 > 5011.87 > 3162.28 > 3162.28 > 79.43 > 1258.93 > 1584.89 > 7943.28 > 630.96 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 794.33 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 1584.89 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 2511.89 > 6309.57 > 2511.89 > 3162.28 > 5011.87 > 5011.87 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 316.23 > 6309.57 > 3981.07 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 7943.28 > 3981.07 > 794.33 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 199.53 > 5011.87 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 5011.87 > 3162.28 > 39.81 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 19.95 > 316.23 > 3981.07 > 501.19 > 1000.00 > 3981.07 > 3981.07 > 10000.00 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 125.89 > 3981.07 > 1000.00 > 10.00 > 251.19 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 50.12 > 3981.07 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904341 Marvin 03131108150D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 30 36 2 0 0 0 0 25 37 2 0 0 0 0 37 38 1 0 0 0 0 22 38 2 0 0 0 0 M END > 533 > 103904341 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 529.59 > 3.57 > 5 > 4 > 140.94 > 0.4 > 7943.28 > 1995.26 > 5.01 > 3981.07 > 1258.93 > 6309.57 > 39.81 > 1.00 > 1.00 > 50.12 > 7943.28 > 5011.87 > 5.01 > 2.51 > 2511.89 > 100.00 > 199.53 > 3162.28 > 794.33 > 100.00 > 125.89 > 199.53 > 7.94 > 1995.26 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 199.53 > 158.49 > 630.96 > 3.16 > 1258.93 > 630.96 > 6309.57 > 39.81 > 7943.28 > 50.12 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 199.53 > 7943.28 > 63.10 > 39.81 > 1584.89 > 79.43 > 3162.28 > 501.19 > 1584.89 > 1258.93 > 125.89 > 25.12 > 1584.89 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 501.19 > 630.96 > 794.33 > 5011.87 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 501.19 > 1258.93 > 1584.89 > 1584.89 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 125.89 > 100.00 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 501.19 > 2511.89 > 7943.28 > 2511.89 > 3981.07 > 63.10 > 10000.00 > 63.10 > 31.62 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 199.53 > 501.19 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 199.53 > 15.85 > 199.53 > 5.01 > 19.95 > 316.23 > 7943.28 > 501.19 > 63.10 > 3981.07 > 1000.00 > 39.81 > 10000.00 $$$$ 103904342 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 534 > 103904342 > 11710853 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 390.41 > 3.22 > 4 > 3 > 97.86 > 0.16 > 7943.28 > 6309.57 > 1.00 > 1995.26 > 1258.93 > 316.23 > 3162.28 > 2.00 > 0.40 > 501.19 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 7943.28 > 2511.89 > 1995.26 > 1995.26 > 1258.93 > 7943.28 > 1584.89 > 1995.26 > 158.49 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 501.19 > 1258.93 > 3162.28 > 398.11 > 501.19 > 1584.89 > 1995.26 > 1258.93 > 398.11 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1995.26 > 0.32 > 1584.89 > 2511.89 > 1995.26 > 1584.89 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 501.19 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 1000.00 > 630.96 > 1584.89 > 3162.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 501.19 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 199.53 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 63.10 > 158.49 > 10000.00 > 1584.89 > 3162.28 > 7943.28 > 1000.00 > 10000.00 > 7943.28 > 630.96 > 3981.07 > 6309.57 > 3162.28 > 10000.00 > 6309.57 > 3981.07 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 10.00 > 3981.07 > 1995.26 > 0.79 > 501.19 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 316.23 > 1258.93 > 10000.00 > 630.96 $$$$ 103904343 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 31 35 1 0 0 0 0 28 35 2 0 0 0 0 6 36 1 0 0 0 0 2 36 2 0 0 0 0 M END > 535 > 103904343 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 502.56 > 3.87 > 5 > 4 > 118.09 > 0.6 > 3981.07 > 3981.07 > 3162.28 > 25.12 > 794.33 > 3981.07 > 1.00 > 7.94 > 50.12 > 25.12 > 3162.28 > 1258.93 > 1.00 > 794.33 > 100.00 > 100.00 > 31.62 > 3162.28 > 251.19 > 316.23 > 3162.28 > 1.26 > 794.33 > 1258.93 > 1000.00 $$$$ 103904344 Marvin 03131108150D 42 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 25 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 34 40 2 0 0 0 0 29 41 2 0 0 0 0 41 42 1 0 0 0 0 26 42 2 0 0 0 0 M END > 539 > 103904344 > 18450958 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 578.73 > 5.25 > 5 > 4 > 112.37 > 1 > 50.12 > 398.11 $$$$ 103904345 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 28 33 2 0 0 0 0 7 34 1 0 0 0 0 3 34 2 0 0 0 0 M END > 540 > 103904345 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 468.57 > 4.66 > 4 > 3 > 97.86 > 1 > 7.94 > 25.12 $$$$ 103904346 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 21 27 2 0 0 0 0 7 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 541 > 103904346 > 16043242 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 394.43 > 3.59 > 5 > 3 > 105.82 > 0.19 > 7943.28 > 6309.57 > 1258.93 > 6309.57 > 1258.93 > 6309.57 > 39.81 > 3.16 > 1.58 > 501.19 > 7943.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 19.95 > 158.49 > 10000.00 > 1995.26 > 6309.57 > 3162.28 > 3981.07 > 1000.00 > 2511.89 > 794.33 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 39.81 > 3981.07 > 6309.57 > 15.85 > 199.53 > 5011.87 > 1995.26 > 501.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 100.00 > 1995.26 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1995.26 > 10000.00 > 6309.57 > 316.23 > 1995.26 > 5011.87 > 251.19 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 5011.87 > 3162.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 794.33 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 398.11 > 1000.00 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 100.00 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 19.95 > 79.43 > 10000.00 > 1584.89 > 251.19 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 100.00 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1258.93 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 39.81 > 50.12 > 125.89 > 1258.93 > 7943.28 > 1584.89 > 398.11 > 3981.07 > 63.10 > 1258.93 > 10000.00 > 630.96 $$$$ 103904347 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 10 26 2 0 0 0 0 9 27 1 0 0 0 0 2 27 1 0 0 0 0 6 27 2 0 0 0 0 M END > 543 > 103904347 > 18451372 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 378.42 > 3.75 > 3 > 3 > 80.03 > 0.16 > 7943.28 > 794.33 > 2511.89 > 3981.07 > 1258.93 > 3981.07 > 630.96 > 10.00 > 3.98 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 79.43 > 630.96 > 7943.28 > 501.19 > 1995.26 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 6309.57 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 251.19 > 794.33 > 6309.57 > 7.94 > 501.19 > 3162.28 > 1995.26 > 501.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 2511.89 > 630.96 > 5011.87 > 3981.07 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 3981.07 > 1995.26 > 6309.57 > 3162.28 > 1995.26 > 10000.00 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 630.96 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 398.11 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 50.12 > 10000.00 > 1584.89 > 2511.89 > 5011.87 > 1995.26 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 158.49 > 398.11 > 1000.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 251.19 > 1258.93 > 10000.00 > 630.96 $$$$ 103904348 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 20 26 2 0 0 0 0 26 27 1 0 0 0 0 14 27 1 0 0 0 0 18 27 2 0 0 0 0 15 28 1 0 0 0 0 11 28 2 0 0 0 0 6 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 544 > 103904348 > 6540027 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 401.48 > 4.07 > 4 > 3 > 92.93 > 0.23 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 1258.93 > 316.23 > 2511.89 > 6.31 > 2.00 > 794.33 > 7943.28 > 3162.28 > 1995.26 > 1584.89 > 1584.89 > 63.10 > 316.23 > 630.96 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 10000.00 > 1258.93 > 199.53 > 5011.87 > 3981.07 > 398.11 > 7943.28 > 2511.89 > 1584.89 > 630.96 > 50.12 > 794.33 > 251.19 > 31.62 > 79.43 > 3981.07 > 1995.26 > 125.89 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 251.19 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 501.19 > 2511.89 > 1995.26 > 79.43 > 10000.00 > 3162.28 > 794.33 > 1995.26 > 7943.28 > 125.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1258.93 > 2511.89 > 5011.87 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 79.43 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 39.81 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 79.43 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 199.53 > 501.19 > 3162.28 > 1584.89 > 63.10 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 31.62 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 3162.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 15.85 > 158.49 > 125.89 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 19.95 > 1258.93 > 10000.00 > 630.96 $$$$ 103904349 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 11 26 2 0 0 0 0 26 27 1 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 2 28 1 0 0 0 0 6 28 2 0 0 0 0 M END > 545 > 103904349 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 387.46 > 3.59 > 4 > 3 > 92.93 > 0.18 > 7943.28 > 398.11 > 2511.89 > 6309.57 > 1258.93 > 100.00 > 5011.87 > 63.10 > 7.94 > 794.33 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 100.00 > 1584.89 > 79.43 > 1258.93 > 3162.28 > 3981.07 > 5011.87 > 2511.89 > 1995.26 > 5011.87 > 6309.57 > 1258.93 > 7943.28 > 6309.57 > 794.33 > 1584.89 > 100.00 > 10000.00 > 2511.89 > 19.95 > 39.81 > 3981.07 > 1995.26 > 50.12 > 3162.28 > 1584.89 > 7943.28 > 630.96 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 501.19 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 10000.00 > 3981.07 > 398.11 > 1995.26 > 3981.07 > 63.10 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1995.26 > 3162.28 > 5011.87 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 158.49 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 1995.26 > 10000.00 > 1995.26 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 501.19 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 199.53 > 10000.00 > 1584.89 > 316.23 > 7943.28 > 3981.07 > 10000.00 > 6309.57 > 3162.28 > 1584.89 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 251.19 > 1258.93 > 501.19 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 125.89 > 1258.93 > 10000.00 > 630.96 $$$$ 103904350 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 18 27 2 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 546 > 103904350 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 387.41 > 3.45 > 4 > 3 > 92.93 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 79.43 > 10.00 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 158.49 > 630.96 > 10000.00 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 7943.28 > 7943.28 > 501.19 > 1584.89 > 10000.00 > 1995.26 > 3981.07 > 3162.28 > 1000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 501.19 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 501.19 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 3981.07 > 6309.57 > 158.49 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 1258.93 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 630.96 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 10000.00 > 630.96 $$$$ 103904351 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 15 22 2 0 0 0 0 10 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 2 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 547 > 103904351 > 11463885 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 406.41 > 4.16 > 4 > 3 > 102.41 > 0.22 > 7943.28 > 1584.89 > 501.19 > 6309.57 > 1258.93 > 6309.57 > 794.33 > 12.59 > 39.81 > 630.96 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 100.00 > 199.53 > 10000.00 > 501.19 > 3162.28 > 3162.28 > 3981.07 > 5011.87 > 630.96 > 630.96 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 63.10 > 316.23 > 398.11 > 3.98 > 100.00 > 6309.57 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 501.19 > 1584.89 > 2511.89 > 1995.26 > 251.19 > 10000.00 > 2511.89 > 1584.89 > 1995.26 > 1000.00 > 158.49 > 5011.87 > 6309.57 > 3162.28 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 316.23 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 501.19 > 6309.57 > 1584.89 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 251.19 > 158.49 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3981.07 > 39.81 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 251.19 > 19.95 > 10000.00 > 794.33 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 50.12 > 316.23 > 158.49 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 31.62 > 1258.93 > 10000.00 > 630.96 $$$$ 103904352 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 16 27 2 0 0 0 0 27 28 1 0 0 0 0 13 28 2 0 0 0 0 9 29 1 0 0 0 0 2 29 1 0 0 0 0 6 29 2 0 0 0 0 M END > 548 > 103904352 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 404.45 > 2.38 > 5 > 4 > 122.03 > 0.2 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1000.00 > 7943.28 > 501.19 > 1995.26 > 100.00 > 79.43 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 100.00 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 1995.26 > 630.96 > 1000.00 > 100000.00 > 1584.89 > 3981.07 > 10.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 630.96 > 316.23 > 1995.26 > 316.23 > 125.89 > 3981.07 > 1995.26 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 0.63 > 6309.57 > 3162.28 > 6309.57 > 1000.00 > 3981.07 > 630.96 > 7943.28 > 316.23 > 25.12 > 6309.57 > 100.00 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 50.12 > 6309.57 > 3162.28 > 794.33 > 79.43 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 398.11 > 10000.00 > 630.96 > 79.43 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1584.89 > 630.96 > 199.53 > 1258.93 > 1584.89 > 794.33 > 501.19 > 6309.57 > 1258.93 > 316.23 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904353 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 22 28 2 0 0 0 0 15 29 2 0 0 0 0 29 30 1 0 0 0 0 12 30 2 0 0 0 0 7 31 1 0 0 0 0 2 31 2 0 0 0 0 M END > 552 > 103904353 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 432.5 > 3.35 > 5 > 4 > 122.03 > 0.14 > 7943.28 > 7943.28 > 1584.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 398.11 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1000.00 > 10000.00 > 63.10 > 63.10 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 398.11 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 2.51 > 10000.00 > 1995.26 > 10000.00 > 501.19 > 1584.89 > 7943.28 > 19.95 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 2511.89 > 1584.89 > 1995.26 > 63.10 > 63.10 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1.58 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 251.19 > 100.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 79.43 > 6309.57 > 6309.57 > 501.19 > 501.19 > 6309.57 > 10000.00 > 5011.87 > 2511.89 > 125.89 > 10000.00 > 1584.89 > 125.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1258.93 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 50.12 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904354 Marvin 03131108150D 36 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 28 34 2 0 0 0 0 23 35 2 0 0 0 0 35 36 1 0 0 0 0 20 36 2 0 0 0 0 M END > 555 > 103904354 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 498.6 > 4.04 > 5 > 4 > 118.09 > 0.36 > 7943.28 > 7943.28 > 3.98 > 6309.57 > 1258.93 > 6309.57 > 6.31 > 0.40 > 15.85 > 7943.28 > 5011.87 > 7.94 > 1258.93 > 125.89 > 125.89 > 3162.28 > 1258.93 > 125.89 > 50.12 > 39.81 > 1.00 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 79.43 > 199.53 > 199.53 > 6.31 > 199.53 > 100.00 > 10000.00 > 39.81 > 7943.28 > 63.10 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 79.43 > 1258.93 > 39.81 > 10.00 > 1584.89 > 79.43 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 63.10 > 12.59 > 1995.26 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 3162.28 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 251.19 > 6309.57 > 1258.93 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 794.33 > 31.62 > 25.12 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 50.12 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 3.98 > 10000.00 > 25.12 > 63.10 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 15.85 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 1584.89 > 630.96 > 1.26 > 158.49 > 5.01 > 501.19 > 7943.28 > 398.11 > 50.12 > 3981.07 > 31.62 > 10000.00 > 3.98 $$$$ 103904355 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 21 27 2 0 0 0 0 14 28 2 0 0 0 0 28 29 1 0 0 0 0 11 29 2 0 0 0 0 6 30 1 0 0 0 0 2 30 2 0 0 0 0 M END > 559 > 103904355 > 16122934 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 418.47 > 2.87 > 5 > 4 > 122.03 > 0.15 > 7943.28 > 3162.28 > 2511.89 > 5011.87 > 1995.26 > 6309.57 > 3981.07 > 398.11 > 1000.00 > 398.11 > 6309.57 > 6309.57 > 1995.26 > 1584.89 > 501.19 > 3981.07 > 2511.89 > 1000.00 > 2511.89 > 39.81 > 25.12 > 3162.28 > 3981.07 > 6309.57 > 1584.89 > 1000.00 > 1258.93 > 5011.87 > 3162.28 > 1000.00 > 1000.00 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 3162.28 > 10000.00 > 1995.26 > 794.33 > 1995.26 > 3981.07 > 794.33 > 7943.28 > 12.59 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 398.11 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 6309.57 > 398.11 > 79.43 > 1995.26 > 251.19 > 794.33 > 6309.57 > 199.53 > 1258.93 > 10000.00 > 1258.93 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 316.23 > 63.10 > 6309.57 > 398.11 > 5011.87 > 3981.07 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 1584.89 > 1584.89 > 31.62 > 6309.57 > 6309.57 > 501.19 > 31.62 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 10000.00 > 1584.89 > 19.95 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 158.49 > 316.23 > 1584.89 > 100.00 > 3981.07 > 1000.00 > 5011.87 > 1258.93 > 251.19 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904356 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 15 28 1 0 0 0 0 19 28 2 0 0 0 0 16 29 1 0 0 0 0 12 29 2 0 0 0 0 M END > 560 > 103904356 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 401.48 > 4.07 > 4 > 3 > 92.93 > 0.07 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 1258.93 > 398.11 > 3162.28 > 398.11 > 7.94 > 794.33 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 1000.00 > 1258.93 > 199.53 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 794.33 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 39.81 > 398.11 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 1995.26 > 1584.89 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 1258.93 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 63.10 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 3981.07 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 100.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 3162.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1258.93 > 7943.28 > 1584.89 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 630.96 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1000.00 > 1258.93 > 10000.00 > 630.96 $$$$ 103904357 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 13 28 2 0 0 0 0 28 29 1 0 0 0 0 10 29 2 0 0 0 0 9 30 1 0 0 0 0 2 30 1 0 0 0 0 6 30 2 0 0 0 0 M END > 561 > 103904357 > 10409523 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 414.34 > 3.28 > 5 > 3 > 118.96 > 0.22 > 7943.28 > 1258.93 > 2511.89 > 6309.57 > 1258.93 > 3162.28 > 794.33 > 10.00 > 3.16 > 794.33 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 12.59 > 251.19 > 10000.00 > 398.11 > 1258.93 > 3162.28 > 3981.07 > 1000.00 > 1258.93 > 199.53 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10.00 > 2511.89 > 1258.93 > 199.53 > 398.11 > 794.33 > 1995.26 > 251.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 63.10 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 630.96 > 10000.00 > 3981.07 > 501.19 > 199.53 > 5011.87 > 316.23 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1258.93 > 1995.26 > 2511.89 > 3162.28 > 316.23 > 5011.87 > 10000.00 > 7943.28 > 3981.07 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 125.89 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 12.59 > 7943.28 > 7943.28 > 3981.07 > 5011.87 > 7.94 > 125.89 > 6309.57 > 1584.89 > 398.11 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 39.81 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 3162.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 31.62 > 79.43 > 100.00 > 1995.26 > 7943.28 > 1584.89 > 501.19 > 3981.07 > 19.95 > 1258.93 > 10000.00 > 630.96 $$$$ 103904358 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 13 28 2 0 0 0 0 28 29 1 0 0 0 0 10 29 2 0 0 0 0 9 30 1 0 0 0 0 2 30 1 0 0 0 0 5 30 2 0 0 0 0 M END > 563 > 103904358 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 410.39 > 4.91 > 2 > 3 > 69.81 > 0.11 > 3162.28 > 2511.89 > 31.62 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 5.01 > 19.95 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 19.95 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 199.53 > 199.53 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 2511.89 > 1258.93 > 1584.89 > 1584.89 > 2511.89 > 1000.00 > 2511.89 > 1258.93 > 1000.00 > 3162.28 > 1584.89 > 1584.89 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 630.96 > 1995.26 > 1584.89 > 1995.26 > 398.11 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 2511.89 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 3981.07 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 794.33 > 398.11 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 15.85 > 10000.00 > 7943.28 > 10000.00 > 1000.00 > 10000.00 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1258.93 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 63.10 > 3981.07 > 199.53 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1000.00 > 3981.07 > 1584.89 > 10000.00 > 630.96 $$$$ 103904359 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 10 26 2 0 0 0 0 9 27 1 0 0 0 0 2 27 1 0 0 0 0 6 27 2 0 0 0 0 M END > 566 > 103904359 > 18450541 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 394.88 > 4.21 > 3 > 3 > 80.03 > 0.18 > 7943.28 > 630.96 > 1000.00 > 5011.87 > 1258.93 > 6309.57 > 251.19 > 5.01 > 2.00 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7.94 > 501.19 > 10000.00 > 630.96 > 3162.28 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 1995.26 > 5011.87 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 50.12 > 501.19 > 1584.89 > 12.59 > 199.53 > 1584.89 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 2511.89 > 1995.26 > 125.89 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 794.33 > 3981.07 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 5011.87 > 2511.89 > 6309.57 > 1995.26 > 3162.28 > 10000.00 > 7943.28 > 3981.07 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 199.53 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 125.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 39.81 > 50.12 > 10000.00 > 1584.89 > 1584.89 > 5011.87 > 2511.89 > 10000.00 > 7943.28 > 398.11 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 50.12 > 63.10 > 501.19 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 39.81 > 1258.93 > 10000.00 > 630.96 $$$$ 103904360 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 18 27 2 0 0 0 0 22 27 1 0 0 0 0 6 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 567 > 103904360 > 5329902 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 371.43 > 3.98 > 2 > 3 > 70.23 > 0.06 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 7.94 > 1258.93 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 5.01 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 12.59 > 10000.00 > 7943.28 > 125.89 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 158.49 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 251.19 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1000.00 > 50.12 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 10000.00 > 630.96 $$$$ 103904361 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 15 28 1 0 0 0 0 19 28 2 0 0 0 0 16 29 1 0 0 0 0 12 29 2 0 0 0 0 7 30 1 0 0 0 0 3 30 2 0 0 0 0 M END > 568 > 103904361 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 415.51 > 4.53 > 4 > 3 > 92.93 > 0.21 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 1258.93 > 794.33 > 1000.00 > 6.31 > 2.00 > 794.33 > 7943.28 > 1000.00 > 1995.26 > 1584.89 > 1584.89 > 31.62 > 125.89 > 6309.57 > 501.19 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 501.19 > 50.12 > 5011.87 > 10000.00 > 1000.00 > 7943.28 > 2511.89 > 1584.89 > 199.53 > 19.95 > 316.23 > 79.43 > 50.12 > 501.19 > 1995.26 > 1584.89 > 199.53 > 3162.28 > 3981.07 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 158.49 > 10000.00 > 1995.26 > 1000.00 > 1995.26 > 7943.28 > 100.00 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 5011.87 > 6309.57 > 3162.28 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 125.89 > 5011.87 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 15.85 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 39.81 > 6309.57 > 7943.28 > 7943.28 > 5011.87 > 25.12 > 794.33 > 3981.07 > 1000.00 > 7.94 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 19.95 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 2511.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 3.16 > 125.89 > 125.89 > 1000.00 > 7943.28 > 1584.89 > 316.23 > 3981.07 > 5.01 > 1258.93 > 10000.00 > 630.96 $$$$ 103904362 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 10 26 2 0 0 0 0 9 27 1 0 0 0 0 2 27 1 0 0 0 0 6 27 2 0 0 0 0 M END > 569 > 103904362 > 18451366 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 439.33 > 4.29 > 3 > 3 > 80.03 > 0.24 > 7943.28 > 316.23 > 794.33 > 5011.87 > 1258.93 > 6309.57 > 100.00 > 1.58 > 1.26 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 3.98 > 398.11 > 10000.00 > 501.19 > 1995.26 > 3162.28 > 3981.07 > 5011.87 > 1258.93 > 501.19 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 10.00 > 398.11 > 1000.00 > 12.59 > 125.89 > 794.33 > 1584.89 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 630.96 > 1995.26 > 1584.89 > 1995.26 > 398.11 > 1584.89 > 2511.89 > 1995.26 > 100.00 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 794.33 > 3981.07 > 3981.07 > 3162.28 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 5011.87 > 1584.89 > 6309.57 > 3162.28 > 1995.26 > 10000.00 > 7943.28 > 6309.57 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 50.12 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 39.81 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 50.12 > 39.81 > 10000.00 > 1258.93 > 794.33 > 3162.28 > 2511.89 > 10000.00 > 7943.28 > 158.49 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 2511.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 12.59 > 39.81 > 316.23 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 25.12 > 1258.93 > 10000.00 > 630.96 $$$$ 103904363 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 17 27 1 0 0 0 0 20 27 2 0 0 0 0 6 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 570 > 103904363 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 390.46 > 3.38 > 5 > 4 > 118.94 > 0.08 > 7943.28 > 7943.28 > 3.16 > 6309.57 > 1258.93 > 6309.57 > 630.96 > 3.16 > 7.94 > 794.33 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 25.12 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 501.19 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 79.43 > 10000.00 > 7943.28 > 199.53 > 3981.07 > 10000.00 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 5011.87 > 3981.07 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 630.96 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 100.00 > 3981.07 > 1995.26 > 158.49 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904364 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 572 > 103904364 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 211.22 > 1.6 > 2 > 2 > 54.02 > 0.05 > 3981.07 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 79.43 > 794.33 > 2511.89 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 3162.28 > 2511.89 > 3162.28 > 794.33 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 1000.00 > 10000.00 > 6309.57 > 1584.89 > 1584.89 > 10000.00 > 1995.26 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 1995.26 > 5011.87 > 1258.93 > 5011.87 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 5011.87 > 398.11 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 794.33 > 10000.00 > 630.96 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1258.93 > 1258.93 > 3981.07 > 7943.28 > 1584.89 > 794.33 > 3981.07 > 1258.93 > 6309.57 $$$$ 103904365 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 20 26 2 0 0 0 0 6 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 574 > 103904365 > 10067064 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 360.37 > 2.82 > 5 > 3 > 118.96 > 0.07 > 7943.28 > 1584.89 > 15.85 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 10.00 > 15.85 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 100.00 > 630.96 > 10000.00 > 6309.57 > 1258.93 > 3162.28 > 3981.07 > 7943.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1000.00 > 10000.00 > 7943.28 > 1258.93 > 1000.00 > 5011.87 > 1995.26 > 316.23 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 199.53 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1584.89 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 316.23 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 630.96 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1584.89 > 5011.87 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 251.19 > 10000.00 > 7943.28 > 10000.00 > 1584.89 > 3162.28 > 7943.28 > 1584.89 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 1000.00 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904366 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 15 30 2 0 0 0 0 30 31 1 0 0 0 0 12 31 2 0 0 0 0 M END > 575 > 103904366 > 11676233 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 426.39 > 3.48 > 4 > 3 > 97.86 > 0.38 > 7943.28 > 316.23 > 316.23 > 1258.93 > 1258.93 > 251.19 > 251.19 > 0.79 > 501.19 > 7943.28 > 1995.26 > 1995.26 > 79.43 > 1258.93 > 63.10 > 10000.00 > 63.10 > 794.33 > 3162.28 > 3981.07 > 1000.00 > 125.89 > 25.12 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 100.00 > 0.63 > 398.11 > 125.89 > 79.43 > 1584.89 > 199.53 > 251.19 > 100.00 > 1995.26 > 316.23 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 2511.89 > 316.23 > 1584.89 > 1995.26 > 39.81 > 1584.89 > 794.33 > 1995.26 > 316.23 > 10000.00 > 6309.57 > 630.96 > 1995.26 > 7943.28 > 79.43 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 251.19 > 158.49 > 630.96 > 398.11 > 1000.00 > 10000.00 > 7943.28 > 630.96 > 316.23 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 12.59 > 794.33 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 125.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2.51 > 5.01 > 10000.00 > 251.19 > 199.53 > 3981.07 > 158.49 > 10000.00 > 7943.28 > 15.85 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 398.11 > 794.33 > 1584.89 > 398.11 > 1995.26 > 1584.89 > 1584.89 > 10.00 > 63.10 > 1584.89 > 7943.28 > 1258.93 > 501.19 > 3981.07 > 2.51 > 1258.93 > 10000.00 > 630.96 $$$$ 103904367 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 14 29 2 0 0 0 0 29 30 1 0 0 0 0 11 30 2 0 0 0 0 M END > 576 > 103904367 > 11292807 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 411.38 > 4.42 > 3 > 4 > 95.83 > 0.24 > 7943.28 > 125.89 > 1258.93 > 6309.57 > 5011.87 > 3.98 > 5.01 > 398.11 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 630.96 > 7.94 > 63.10 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 15.85 > 39.81 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 63.10 > 501.19 > 3162.28 > 125.89 > 7943.28 > 158.49 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 251.19 > 1584.89 > 1995.26 > 25.12 > 1584.89 > 1995.26 > 1258.93 > 10000.00 > 6309.57 > 7943.28 > 79.43 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 1000.00 > 7943.28 > 10000.00 > 7943.28 > 79.43 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 251.19 > 398.11 > 6309.57 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904368 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 21 27 2 0 0 0 0 M END > 577 > 103904368 > 10338500 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 359.38 > 3.04 > 4 > 3 > 106.07 > 0.12 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 1258.93 > 6309.57 > 2511.89 > 158.49 > 5.01 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 794.33 > 3162.28 > 501.19 > 3162.28 > 3162.28 > 3981.07 > 1584.89 > 2511.89 > 5011.87 > 1000.00 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 5011.87 > 7943.28 > 15.85 > 63.10 > 10000.00 > 1995.26 > 5011.87 > 1995.26 > 1584.89 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 6309.57 > 2511.89 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 199.53 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 19.95 > 1000.00 > 3162.28 > 316.23 > 1995.26 > 3162.28 > 7943.28 > 1000.00 > 316.23 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 630.96 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 25.12 > 6309.57 > 1584.89 > 1258.93 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1995.26 > 251.19 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904369 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 578 > 103904369 > 44560751 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 369.42 > 3.25 > 4 > 3 > 92.93 > 0.12 > 6.31 > 1258.93 > 6309.57 > 5011.87 > 25.12 > 50.12 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 63.10 > 1258.93 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 316.23 > 1995.26 > 3162.28 > 316.23 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 398.11 > 10000.00 > 6309.57 > 7943.28 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1000.00 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904370 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 10 25 2 0 0 0 0 9 26 1 0 0 0 0 2 26 1 0 0 0 0 5 26 2 0 0 0 0 M END > 579 > 103904370 > 11244819 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 343.38 > 3.48 > 3 > 4 > 95.83 > 0.19 > 7943.28 > 6.31 > 1258.93 > 1584.89 > 1995.26 > 1.58 > 19.95 > 794.33 > 6309.57 > 3981.07 > 1000.00 > 630.96 > 1258.93 > 19.95 > 1584.89 > 2511.89 > 3162.28 > 3981.07 > 10000.00 > 1258.93 > 630.96 > 5011.87 > 10000.00 > 10000.00 > 1995.26 > 1000.00 > 5011.87 > 50.12 > 398.11 > 2511.89 > 1584.89 > 7943.28 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 1258.93 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 398.11 > 316.23 > 1000.00 > 3981.07 > 630.96 > 158.49 > 7943.28 > 10000.00 > 6309.57 > 2511.89 > 1258.93 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 1584.89 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 501.19 > 794.33 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 630.96 $$$$ 103904371 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 15 30 2 0 0 0 0 30 31 1 0 0 0 0 12 31 2 0 0 0 0 M END > 580 > 103904371 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 423.39 > 3.7 > 4 > 3 > 92.93 > 0.15 > 3981.07 > 2.00 > 1584.89 > 6309.57 > 3981.07 > 25.12 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 1995.26 > 100.00 > 3162.28 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1584.89 > 3162.28 > 39.81 > 1584.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 316.23 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 1584.89 > 316.23 > 501.19 > 5011.87 > 79.43 > 25.12 > 7943.28 > 6309.57 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 63.10 > 5011.87 > 5011.87 > 1584.89 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 100000.00 > 316.23 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 158.49 > 1584.89 > 1995.26 > 630.96 > 10000.00 > 6309.57 > 7943.28 > 398.11 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 3981.07 > 10000.00 > 398.11 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 501.19 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 251.19 > 1258.93 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 6309.57 > 1584.89 > 3981.07 > 3981.07 $$$$ 103904372 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 19 24 2 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 581 > 103904372 > 16125233 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 375.4 > 4.17 > 3 > 4 > 95.83 > 0.85 > 1.00 > 0.08 > 1.00 > 251.19 > 1.58 > 398.11 > 1995.26 > 0.79 > 158.49 > 316.23 > 0.40 > 125.89 > 630.96 $$$$ 103904373 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 22 27 2 0 0 0 0 7 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 582 > 103904373 > 11494558 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 376.39 > 3.02 > 4 > 4 > 108.72 > 0.92 > 0.79 > 0.16 > 0.50 > 125.89 > 2.00 > 79.43 > 0.50 > 158.49 > 398.11 > 0.32 > 100.00 > 630.96 $$$$ 103904374 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 11 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 22 27 2 0 0 0 0 6 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 583 > 103904374 > 11176299 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 375.4 > 4.17 > 3 > 4 > 95.83 > 0.83 > 1.58 > 0.13 > 1.00 > 501.19 > 7.94 > 501.19 > 1.00 > 630.96 > 1000.00 > 0.79 > 501.19 > 630.96 $$$$ 103904375 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 15 25 1 0 0 0 0 20 25 2 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 2 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 584 > 103904375 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 393.39 > 4.37 > 3 > 4 > 95.83 > 0.83 > 1.26 > 0.10 > 1.58 > 316.23 > 1.58 > 1000.00 > 0.79 > 501.19 > 794.33 > 0.40 > 158.49 > 630.96 $$$$ 103904376 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 19 24 2 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 585 > 103904376 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 376.39 > 3.22 > 4 > 4 > 108.72 > 0.92 > 0.32 > 0.01 > 0.10 > 79.43 > 0.25 > 39.81 > 0.20 > 50.12 > 251.19 > 0.13 > 63.10 > 630.96 $$$$ 103904377 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 16 25 2 0 0 0 0 20 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 586 > 103904377 > 5329895 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 371.43 > 3.98 > 2 > 3 > 70.23 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 1000.00 > 10000.00 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 630.96 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 19.95 > 398.11 > 7943.28 > 15.85 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 19952.62 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 199.53 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 3981.07 > 1000.00 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 63.10 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 79.43 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 1000.00 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 79.43 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 794.33 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904378 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 19 24 2 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 589 > 103904378 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 376.39 > 3.22 > 4 > 4 > 108.72 > 0.91 > 0.32 > 0.01 > 0.10 > 79.43 > 0.25 > 39.81 > 0.20 > 50.12 > 0.13 > 63.10 > 630.96 $$$$ 103904379 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 20 24 2 0 0 0 0 5 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 M END > 590 > 103904379 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 431.41 > 5.4 > 2 > 2 > 54.02 > 0.06 > 7943.28 > 7943.28 > 316.23 > 6309.57 > 1258.93 > 3981.07 > 3981.07 > 63.10 > 10.00 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 251.19 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 794.33 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 794.33 > 10000.00 > 7943.28 > 1000.00 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 63.10 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 794.33 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 7943.28 > 630.96 $$$$ 103904380 Marvin 03131108150D 16 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 598 > 103904380 > MFCD00003017 > ACD > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 212.25 > 2.52 > 1 > 2 > 41.13 > 0 > 3981.07 > 79432.82 > 7943.28 > 50118.72 > 50118.72 > 63095.73 > 100000.00 $$$$ 103904381 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 22 27 2 0 0 0 0 7 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 600 > 103904381 > 11338239 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 388.49 > 5.02 > 3 > 3 > 80.04 > 0.08 > 7943.28 > 1258.93 > 1258.93 > 6309.57 > 1584.89 > 125.89 > 1000.00 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 398.11 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 316.23 > 1584.89 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 199.53 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 100.00 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103904382 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 601 > 103904382 > 11338257 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 389.43 > 4.38 > 3 > 3 > 84.97 > 0.5 > 2.00 > 2.51 > 2.51 > 794.33 > 31.62 > 1584.89 > 0.79 > 1584.89 > 1995.26 > 3.16 > 1584.89 > 630.96 $$$$ 103904383 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 6 26 1 0 0 0 0 2 26 2 0 0 0 0 M END > 602 > 103904383 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 345.39 > 3.53 > 2 > 3 > 84.22 > 0.02 > 7943.28 > 7943.28 > 398.11 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 158.49 > 10.00 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 10000.00 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904384 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 22 26 2 0 0 0 0 7 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 603 > 103904384 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 373.47 > 5.23 > 2 > 2 > 54.02 > 0.03 > 7943.28 > 7943.28 > 63.10 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 25.12 > 125.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 316.23 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 10000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 2511.89 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 1000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 630.96 $$$$ 103904385 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 605 > 103904385 > 11689579 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 386.45 > 3.7 > 4 > 3 > 97.86 > 0.75 > 2.00 > 1.00 > 794.33 > 630.96 $$$$ 103904386 Marvin 03131108150D 16 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 608 > 103904386 > MFCD00089045 > ACD > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 213.24 > 1.91 > 2 > 2 > 54.02 > 0 > 63095.73 > 79432.82 > 63095.73 > 79432.82 > 50118.72 > 3162.28 > 100000.00 > 79432.82 > 79432.82 > 50118.72 > 100000.00 > 79432.82 > 63095.73 > 100000.00 > 79432.82 > 39810.72 > 50118.72 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 100000.00 $$$$ 103904387 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 18 28 1 0 0 0 0 22 28 2 0 0 0 0 7 29 1 0 0 0 0 3 29 2 0 0 0 0 M END > 609 > 103904387 > 11740916 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 387.43 > 3.65 > 4 > 3 > 106.07 > 1 > 15.85 > 158.49 $$$$ 103904388 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 15 30 2 0 0 0 0 30 31 1 0 0 0 0 12 31 2 0 0 0 0 M END > 610 > 103904388 > 10410255 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 427.38 > 3.65 > 4 > 3 > 106.07 > 0.67 > 12.59 > 79.43 > 3981.07 $$$$ 103904389 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 11 17 2 0 0 0 0 M END > 611 > 103904389 > 18450753 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 241.31 > 2.11 > 3 > 2 > 64.92 > 0.5 > 199.53 > 1258.93 $$$$ 103904390 Marvin 03131108150D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 30 36 2 0 0 0 0 25 37 2 0 0 0 0 37 38 1 0 0 0 0 22 38 2 0 0 0 0 M END > 613 > 103904390 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 525.62 > 3.47 > 5 > 3 > 118.16 > 0.5 > 100000.00 > 158.49 $$$$ 103904391 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 24 30 2 0 0 0 0 19 31 2 0 0 0 0 31 32 1 0 0 0 0 16 32 2 0 0 0 0 M END > 615 > 103904391 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 465.96 > 3.77 > 4 > 4 > 109.13 > 0.5 > 100000.00 > 158.49 $$$$ 103904392 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 18 27 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 7 34 1 0 0 0 0 2 34 2 0 0 0 0 M END > 617 > 103904392 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 453.47 > 4.05 > 4 > 3 > 106.07 > 0.5 > 0.25 > 100000.00 $$$$ 103904393 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 18 30 1 0 0 0 0 25 30 2 0 0 0 0 7 31 1 0 0 0 0 2 31 2 0 0 0 0 M END > 619 > 103904393 > 11247251 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 423.42 > 3.77 > 4 > 5 > 116.06 > 0.67 > 10.00 > 125.89 > 1995.26 $$$$ 103904394 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 22 28 2 0 0 0 0 17 29 2 0 0 0 0 29 30 1 0 0 0 0 14 30 2 0 0 0 0 M END > 621 > 103904394 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 417.53 > 4.88 > 4 > 3 > 92.93 > 0.5 > 79.43 > 100000.00 $$$$ 103904395 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 18 28 1 0 0 0 0 22 28 2 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 622 > 103904395 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 403.5 > 4.23 > 4 > 3 > 92.93 > 0.5 > 251.19 > 100000.00 $$$$ 103904396 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 16 32 1 0 0 0 0 26 32 2 0 0 0 0 5 33 2 0 0 0 0 33 34 1 0 0 0 0 2 34 2 0 0 0 0 M END > 625 > 103904396 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 466.56 > 4.3 > 5 > 3 > 105.82 > 0.5 > 63.10 > 100000.00 $$$$ 103904397 Marvin 03131108150D 16 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 627 > 103904397 > MFCD00003017 > ACD > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 212.25 > 2.52 > 1 > 2 > 41.13 > 0 > 3981.07 > 50118.72 > 63095.73 > 79432.82 > 100000.00 > 63095.73 > 100000.00 > 39810.72 > 7943.28 > 50118.72 > 39810.72 > 79432.82 > 50118.72 > 50118.72 $$$$ 103904398 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 17 27 1 0 0 0 0 21 27 2 0 0 0 0 6 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 628 > 103904398 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 373.41 > 3.02 > 5 > 3 > 110.75 > 1 > 501.19 > 1.58 > 39.81 $$$$ 103904399 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 15 31 2 0 0 0 0 31 32 1 0 0 0 0 12 32 2 0 0 0 0 M END > 630 > 103904399 > 10456165 > PubChem > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 445.37 > 3.85 > 4 > 3 > 106.07 > 1 > 7.94 > 125.89 $$$$ 103904400 Marvin 03131108150D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 15 30 2 0 0 0 0 30 31 1 0 0 0 0 12 31 2 0 0 0 0 11 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 8 37 1 0 0 0 0 32 37 2 0 0 0 0 M END > 631 > 103904400 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 508.5 > 4.3 > 4 > 4 > 116.13 > 1 > 3.16 > 39.81 $$$$ 103904401 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 11 30 2 0 0 0 0 30 31 1 0 0 0 0 8 31 2 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 6 32 2 0 0 0 0 M END > 632 > 103904401 > 2 > 233 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3csc4ccncc34 > 455.46 > 4.53 > 4 > 3 > 92.93 > 1 > 1.26 > 100.00 $$$$ 103904402 Marvin 03131108150D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 3 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 18 30 1 0 0 0 0 13 30 2 0 0 0 0 11 31 2 0 0 0 0 31 32 1 0 0 0 0 8 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > 635 > 103904402 > 11569966 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 451.54 > 2.02 > 7 > 3 > 99.41 > 0.66 > 251.19 > 3981.07 > 1584.89 > 100.00 > 316.23 > 125.89 > 3981.07 > 125.89 > 2511.89 > 794.33 > 7.94 > 7.94 > 63.10 > 7.94 > 3981.07 > 6309.57 > 3162.28 > 501.19 > 501.19 > 10.00 > 50.12 > 7.94 > 6.31 > 15.85 > 0.63 > 15.85 > 50.12 > 79.43 > 5.01 > 50.12 > 3981.07 > 31.62 > 125.89 > 3.98 > 630.96 > 1584.89 > 1258.93 > 2511.89 > 794.33 > 10.00 > 3.98 > 5011.87 > 1.00 > 316.23 > 50.12 > 63.10 > 501.19 > 794.33 > 1.26 > 50.12 > 3.98 > 79.43 > 79.43 > 794.33 > 100.00 > 398.11 > 25.12 > 6.31 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 79.43 > 125.89 > 19.95 > 158.49 > 1584.89 > 6.31 > 39.81 > 1584.89 > 12.59 > 79.43 > 2.51 > 12.59 > 7.94 > 1258.93 > 125.89 > 158.49 > 1995.26 > 1000.00 > 501.19 > 2.51 > 158.49 > 251.19 > 1995.26 > 251.19 > 10.00 > 79.43 > 7943.28 > 39.81 > 158.49 > 398.11 > 79.43 > 5011.87 > 50.12 > 100.00 > 199.53 > 31.62 > 1995.26 > 316.23 > 10.00 > 7.94 > 251.19 > 100.00 > 1000.00 > 6309.57 > 398.11 > 15.85 > 7943.28 > 3162.28 > 1258.93 > 199.53 > 10.00 > 79.43 > 5011.87 > 2511.89 > 3981.07 > 7943.28 > 3162.28 > 7.94 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 100.00 > 1584.89 > 63.10 > 1584.89 > 1584.89 > 1584.89 > 25.12 > 5.01 > 12.59 > 316.23 > 5011.87 > 79.43 > 630.96 > 3981.07 > 6309.57 > 10.00 > 25.12 > 2511.89 > 1995.26 > 316.23 > 39.81 > 25.12 > 39.81 $$$$ 103904403 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 12 26 1 0 0 0 0 8 26 2 0 0 0 0 M END > 636 > 103904403 > ZINC03950132 > ZINC > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 368.46 > 2.11 > 7 > 2 > 89.19 > 0.5 > 1000.00 > 501.19 > 630.96 > 251.19 > 125.89 > 251.19 > 251.19 > 100.00 > 10.00 > 251.19 > 1258.93 > 1584.89 > 1995.26 > 316.23 > 63.10 > 630.96 > 199.53 > 630.96 > 398.11 > 1000.00 > 251.19 > 79.43 > 79.43 > 794.33 > 2511.89 > 5011.87 > 501.19 > 1258.93 > 100.00 > 316.23 > 7943.28 > 501.19 > 1584.89 > 100.00 > 1584.89 > 125.89 > 501.19 > 1995.26 > 2.51 > 31.62 > 1995.26 > 63.10 > 1584.89 > 79.43 > 1995.26 > 1000.00 > 7943.28 > 25.12 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1258.93 > 7943.28 > 1000.00 > 1584.89 > 125.89 > 398.11 > 1584.89 > 2511.89 > 79.43 > 100.00 > 251.19 > 50.12 > 1584.89 > 125.89 > 794.33 > 501.19 > 5011.87 > 1000.00 > 1258.93 > 10000.00 > 199.53 > 100.00 > 1584.89 > 1995.26 > 501.19 > 6309.57 > 63.10 > 79.43 > 398.11 > 7943.28 > 199.53 > 398.11 > 501.19 > 398.11 > 1584.89 > 7943.28 > 7943.28 > 316.23 > 1995.26 > 3981.07 > 316.23 > 50.12 > 1584.89 > 1584.89 > 398.11 > 125.89 > 199.53 > 79.43 > 7943.28 > 10000.00 > 5011.87 > 158.49 > 1995.26 > 10000.00 > 501.19 > 501.19 > 5011.87 > 50.12 > 10000.00 > 7943.28 > 251.19 > 3981.07 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 251.19 > 7943.28 > 398.11 > 501.19 > 1995.26 > 1995.26 > 5011.87 > 199.53 > 630.96 > 158.49 $$$$ 103904404 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 14 31 1 0 0 0 0 10 31 2 0 0 0 0 M END > 637 > 103904404 > 23652669 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 437.56 > 2.07 > 7 > 2 > 86.28 > 0.82 > 199.53 > 251.19 > 158.49 > 398.11 > 251.19 > 25.12 > 63.10 > 63.10 > 199.53 > 100.00 > 251.19 > 79.43 > 316.23 > 630.96 > 3981.07 > 1584.89 > 1584.89 > 251.19 > 63.10 > 31.62 > 316.23 > 25.12 > 251.19 > 10.00 > 19.95 > 50.12 > 398.11 > 794.33 > 1584.89 > 316.23 > 630.96 > 7.94 > 39.81 > 630.96 > 316.23 > 2511.89 > 501.19 > 1995.26 > 630.96 > 251.19 > 251.19 > 6309.57 > 100.00 > 501.19 > 100.00 > 2511.89 > 630.96 > 251.19 > 125.89 > 158.49 > 794.33 > 25.12 > 25.12 > 501.19 > 100.00 > 100.00 > 10.00 > 199.53 > 199.53 > 1000.00 > 1584.89 > 2511.89 > 1995.26 > 25.12 > 251.19 > 251.19 > 39.81 $$$$ 103904405 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 13 27 1 0 0 0 0 9 27 2 0 0 0 0 M END > 638 > 103904405 > 10022738 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 381.5 > 1.92 > 7 > 3 > 78 > 0.72 > 316.23 > 1995.26 > 63.10 > 125.89 > 50.12 > 63.10 > 79.43 > 25.12 > 63.10 > 15.85 > 100.00 > 39.81 > 316.23 > 1258.93 > 3981.07 > 3981.07 > 3981.07 > 251.19 > 251.19 > 31.62 > 316.23 > 15.85 > 3162.28 > 158.49 > 50.12 > 100.00 > 794.33 > 1000.00 > 794.33 > 2511.89 > 3162.28 > 31.62 > 79.43 > 794.33 > 251.19 > 3162.28 > 1584.89 > 3162.28 > 501.19 > 251.19 > 125.89 > 6309.57 > 50.12 > 199.53 > 50.12 > 2511.89 > 1000.00 > 79.43 > 79.43 > 100.00 > 501.19 > 31.62 > 125.89 > 158.49 > 158.49 > 79.43 > 3.16 > 501.19 > 100000.00 > 63.10 > 1258.93 > 19.95 > 79.43 > 251.19 > 2511.89 > 1995.26 > 3981.07 > 7.94 > 79.43 > 158.49 > 39.81 $$$$ 103904406 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 2 0 0 0 0 18 29 1 0 0 0 0 13 29 2 0 0 0 0 11 30 2 0 0 0 0 30 31 1 0 0 0 0 8 31 2 0 0 0 0 M END > 640 > 103904406 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 434.92 > 4 > 7 > 3 > 84.99 > 0.84 > 79.43 > 3981.07 > 501.19 > 630.96 > 251.19 > 15.85 > 3981.07 > 199.53 > 630.96 > 100.00 > 79.43 > 79.43 > 31.62 > 158.49 > 3981.07 > 3981.07 > 3981.07 > 15.85 > 630.96 > 2.51 > 19.95 > 12.59 > 31.62 > 316.23 > 15.85 > 15.85 > 125.89 > 158.49 > 501.19 > 398.11 > 3981.07 > 39.81 > 125.89 > 398.11 > 2511.89 > 398.11 > 100.00 > 630.96 > 125.89 > 199.53 > 39.81 > 1000.00 > 100.00 > 100.00 > 100.00 > 1995.26 > 1995.26 > 63.10 > 5.01 > 251.19 > 125.89 > 158.49 > 19.95 > 50.12 > 100.00 > 199.53 > 25.12 > 199.53 > 7.94 > 25.12 > 398.11 > 794.33 > 3981.07 > 100.00 > 100.00 > 63.10 > 100.00 $$$$ 103904407 Marvin 03131108150D 44 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 30 44 1 0 0 0 0 26 44 2 0 0 0 0 M END > 662 > 103904407 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 626.1 > 5.78 > 7 > 2 > 96.68 > 0.08 > 2511.89 > 1584.89 > 3981.07 > 3981.07 > 199.53 > 3981.07 > 2511.89 > 2511.89 > 199.53 > 39.81 > 2511.89 > 2511.89 > 5011.87 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 6309.57 > 1000.00 > 3981.07 > 3162.28 > 3981.07 > 6309.57 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 3162.28 > 3162.28 > 3981.07 > 5011.87 > 1000.00 > 1258.93 > 3162.28 > 1995.26 > 1258.93 > 3981.07 $$$$ 103904408 Marvin 03131108150D 43 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 23 27 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 37 42 2 0 0 0 0 32 43 1 0 0 0 0 28 43 2 0 0 0 0 M END > 664 > 103904408 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 589.71 > 5.16 > 7 > 2 > 96.68 > 0.24 > 501.19 > 1584.89 > 3981.07 > 1258.93 > 1584.89 > 1584.89 > 25.12 > 2511.89 > 1584.89 > 251.19 > 2511.89 > 501.19 > 3162.28 > 3162.28 > 3162.28 > 1258.93 > 2511.89 > 3162.28 > 630.96 > 3981.07 > 3162.28 > 1995.26 > 1995.26 > 3162.28 > 251.19 > 398.11 > 100000.00 > 3162.28 > 1584.89 > 50.12 > 5011.87 > 5011.87 > 100.00 > 1995.26 > 3162.28 > 3162.28 > 1995.26 > 3981.07 $$$$ 103904409 Marvin 03131108150D 47 53 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 4 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 21 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 35 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 41 46 1 0 0 0 0 33 47 1 0 0 0 0 29 47 2 0 0 0 0 M END > 669 > 103904409 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 652.72 > 5.49 > 8 > 2 > 99.92 > 0.2 > 6309.57 > 1995.26 > 501.19 > 1258.93 > 6309.57 > 6309.57 > 5011.87 > 5011.87 > 6309.57 > 501.19 $$$$ 103904410 Marvin 03131108150D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 13 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 676 > 103904410 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 399.42 > 4.31 > 4 > 1 > 68.25 > 0.11 > 7943.28 > 7943.28 > 2511.89 > 251.19 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 630.96 > 794.33 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 199.53 > 3162.28 > 199.53 > 199.53 > 39.81 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 63.10 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 316.23 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 3162.28 > 1258.93 > 7943.28 > 1584.89 > 794.33 > 251.19 > 31.62 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 501.19 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 251.19 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 1000.00 > 10000.00 > 1584.89 > 6309.57 > 6309.57 > 5.01 > 10000.00 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 3162.28 > 1258.93 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904411 Marvin 03131108150D 43 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 17 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 31 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 41 42 2 0 0 0 0 29 43 1 0 0 0 0 25 43 2 0 0 0 0 M END > 683 > 103904411 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 585.68 > 4.68 > 6 > 2 > 104.52 > 0.32 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 1258.93 > 251.19 > 251.19 > 50.12 > 3.98 > 1584.89 > 1000.00 > 19.95 > 10.00 > 251.19 > 50.12 > 125.89 > 12.59 > 501.19 > 1995.26 > 3162.28 > 1258.93 > 5011.87 > 10000.00 > 630.96 > 7943.28 > 794.33 > 794.33 > 19.95 > 10000.00 > 7943.28 > 19.95 > 63.10 > 316.23 > 1000.00 > 10000.00 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 39.81 > 7943.28 > 15.85 > 3.98 > 794.33 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1000.00 > 1995.26 > 6309.57 > 125.89 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 1258.93 > 7943.28 > 1000.00 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1258.93 > 1584.89 > 6309.57 > 251.19 > 3981.07 > 1584.89 > 1000.00 > 7943.28 > 6309.57 > 1995.26 > 10000.00 > 7943.28 > 6309.57 > 5011.87 > 31.62 > 12.59 > 10000.00 > 1584.89 > 316.23 > 7943.28 > 630.96 > 10000.00 > 7943.28 > 100.00 > 5.01 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 158.49 > 630.96 > 1584.89 > 1995.26 > 1258.93 > 630.96 > 1584.89 > 31.62 > 12.59 > 7943.28 > 7943.28 > 501.19 > 794.33 > 10000.00 $$$$ 103904412 Marvin 03131108150D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 20 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 9 36 2 0 0 0 0 36 37 1 0 0 0 0 6 37 2 0 0 0 0 M END > 688 > 103904412 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 494.59 > 3.83 > 7 > 3 > 98.81 > 0 > 3162.28 > 3162.28 $$$$ 103904413 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 11 29 2 0 0 0 0 29 30 1 0 0 0 0 8 30 2 0 0 0 0 M END > 693 > 103904413 > 18521941 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 462.4 > 4.68 > 6 > 2 > 74.48 > 0.1 > 398.11 > 3981.07 > 63.10 > 3162.28 > 125.89 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3162.28 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 1258.93 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 316.23 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 199.53 > 3162.28 > 3162.28 > 1584.89 > 2511.89 > 3162.28 > 316.23 > 6309.57 > 2511.89 > 3981.07 > 19.95 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904414 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 20 28 1 0 0 0 0 16 28 2 0 0 0 0 M END > 699 > 103904414 > 11417587 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 378.4 > 1.92 > 5 > 2 > 80.28 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 125.89 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 3981.07 > 199.53 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 1995.26 > 158.49 > 63.10 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 199.53 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 1000.00 > 1584.89 > 1258.93 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1000.00 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 794.33 > 1000.00 > 251.19 > 3162.28 > 7943.28 > 10000.00 > 1258.93 > 3981.07 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 79.43 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 501.19 > 1258.93 > 10000.00 > 630.96 $$$$ 103904415 Marvin 03131108150D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 18 34 1 0 0 0 0 13 34 2 0 0 0 0 11 35 2 0 0 0 0 35 36 1 0 0 0 0 8 36 2 0 0 0 0 M END > 702 > 103904415 > 16722832 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 509.67 > 4.02 > 8 > 3 > 102.49 > 1 > 125.89 > 501.19 $$$$ 103904416 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 14 28 1 0 0 0 0 10 28 2 0 0 0 0 M END > 703 > 103904416 > 24752189 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 395.52 > 2.27 > 7 > 3 > 78 > 1 > 79.43 > 199.53 $$$$ 103904417 Marvin 03131108150D 43 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 17 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 31 36 2 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 29 43 1 0 0 0 0 25 43 2 0 0 0 0 M END > 704 > 103904417 > 46886315 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 587.69 > 4.95 > 7 > 2 > 96.68 > 0.22 > 1584.89 > 7943.28 > 7943.28 > 1258.93 > 6309.57 > 1258.93 > 6309.57 > 1584.89 > 19.95 > 15.85 > 100.00 > 7943.28 > 6309.57 > 25.12 > 1584.89 > 1584.89 > 50.12 > 39.81 > 501.19 > 6309.57 > 2511.89 > 15.85 > 10.00 > 398.11 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 251.19 > 1584.89 > 1584.89 > 50.12 > 10000.00 > 7943.28 > 79.43 > 630.96 > 316.23 > 1584.89 > 1995.26 > 10000.00 > 2511.89 > 1584.89 > 5011.87 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 39.81 > 7943.28 > 31.62 > 79.43 > 1995.26 > 1258.93 > 1584.89 > 100.00 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 501.19 > 25.12 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 5011.87 > 5011.87 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 398.11 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 10000.00 > 7943.28 > 3981.07 > 5011.87 > 6.31 > 63.10 > 10000.00 > 251.19 > 1000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 19.95 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 199.53 > 501.19 > 39.81 > 10.00 > 7943.28 > 7943.28 > 1584.89 > 1000.00 > 3981.07 > 1584.89 > 1258.93 > 1000.00 > 10000.00 > 630.96 $$$$ 103904418 Marvin 03131108150D 46 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 38 43 2 0 0 0 0 43 44 1 0 0 0 0 12 45 2 0 0 0 0 45 46 1 0 0 0 0 9 46 2 0 0 0 0 M END > 708 > 103904418 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 612.7 > 6.01 > 7 > 2 > 90.69 > 0.4 > 7943.28 > 7943.28 > 31.62 > 6309.57 > 125.89 > 6309.57 > 25.12 > 3.16 > 5.01 > 19.95 > 7943.28 > 6309.57 > 12.59 > 1584.89 > 1584.89 > 15.85 > 2.00 > 125.89 > 100.00 > 1258.93 > 125.89 > 39.81 > 1995.26 > 5011.87 > 794.33 > 398.11 > 10000.00 > 1584.89 > 7943.28 > 39.81 > 1584.89 > 6.31 > 158.49 > 6309.57 > 6.31 > 31.62 > 39.81 > 398.11 > 10000.00 > 794.33 > 501.19 > 1584.89 > 7943.28 > 63.10 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 2.51 > 7943.28 > 6.31 > 10.00 > 199.53 > 79.43 > 1584.89 > 12.59 > 1995.26 > 794.33 > 6309.57 > 794.33 > 1584.89 > 125.89 > 398.11 > 19.95 > 1995.26 > 3981.07 > 3162.28 > 316.23 > 1258.93 > 7943.28 > 794.33 > 6309.57 > 7943.28 > 6309.57 > 1000.00 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 7943.28 > 2511.89 > 125.89 > 1995.26 > 6309.57 > 7.94 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 25.12 > 10000.00 > 7943.28 > 15.85 > 2511.89 > 3.98 > 10000.00 > 794.33 > 794.33 > 2511.89 > 794.33 > 10000.00 > 7943.28 > 100.00 > 2.51 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 158.49 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 199.53 > 2.00 > 7943.28 > 398.11 > 2511.89 > 100.00 > 10000.00 > 630.96 $$$$ 103904419 Marvin 03131108150D 44 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 38 42 1 0 0 0 0 42 43 2 0 0 0 0 30 44 1 0 0 0 0 26 44 2 0 0 0 0 M END > 709 > 103904419 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 607.63 > 5.06 > 6 > 2 > 104.52 > 0.26 > 7943.28 > 7943.28 > 794.33 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 31.62 > 398.11 > 501.19 > 79.43 > 1584.89 > 501.19 > 50.12 > 2.51 > 1258.93 > 100.00 > 3162.28 > 100.00 > 251.19 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1000.00 > 7943.28 > 1995.26 > 1584.89 > 10.00 > 10000.00 > 7943.28 > 3.98 > 10.00 > 15.85 > 1258.93 > 10000.00 > 100000.00 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 316.23 > 63.10 > 2.00 > 3.98 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1258.93 > 1995.26 > 125.89 > 63.10 > 5011.87 > 6309.57 > 6309.57 > 630.96 > 1258.93 > 7943.28 > 1000.00 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 1584.89 > 2511.89 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1000.00 > 1995.26 > 6309.57 > 12.59 > 3981.07 > 1584.89 > 1258.93 > 7943.28 > 6309.57 > 1995.26 > 10000.00 > 7943.28 > 5011.87 > 5011.87 > 25.12 > 12.59 > 10000.00 > 1584.89 > 125.89 > 7943.28 > 3162.28 > 10000.00 > 7943.28 > 3162.28 > 10.00 > 1258.93 > 7943.28 > 10000.00 > 1000.00 > 100.00 > 794.33 > 1995.26 > 1258.93 > 1584.89 > 25.12 > 1995.26 > 79.43 > 15.85 > 3162.28 > 7943.28 > 1000.00 > 1258.93 > 10000.00 $$$$ 103904420 Marvin 03131108150D 43 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 17 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 31 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 37 42 1 0 0 0 0 29 43 1 0 0 0 0 25 43 2 0 0 0 0 M END > 714 > 103904420 > 46886323 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 587.69 > 4.95 > 7 > 2 > 96.68 > 0.29 > 7943.28 > 7943.28 > 1000.00 > 6309.57 > 1258.93 > 6309.57 > 398.11 > 100.00 > 3981.07 > 794.33 > 10.00 > 1584.89 > 1584.89 > 25.12 > 19.95 > 79.43 > 50.12 > 251.19 > 25.12 > 316.23 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 3162.28 > 1584.89 > 501.19 > 19.95 > 10000.00 > 7943.28 > 50.12 > 100.00 > 251.19 > 1995.26 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 39.81 > 7943.28 > 3.98 > 6.31 > 1258.93 > 1584.89 > 1000.00 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 630.96 > 50.12 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 63.10 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 316.23 > 10000.00 > 7943.28 > 501.19 > 5011.87 > 31.62 > 5.01 > 10000.00 > 1584.89 > 79.43 > 7943.28 > 630.96 > 10000.00 > 7943.28 > 100.00 > 6.31 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 199.53 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 794.33 > 1995.26 > 50.12 > 3.98 > 7943.28 > 7943.28 > 630.96 > 1258.93 > 10000.00 $$$$ 103904421 Marvin 03131108150D 42 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 21 25 1 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 35 40 2 0 0 0 0 30 41 1 0 0 0 0 26 41 2 0 0 0 0 10 42 1 0 0 0 0 6 42 2 0 0 0 0 M END > 724 > 103904421 > 46886326 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 573.71 > 5.49 > 6 > 2 > 87.44 > 0.5 > 1584.89 > 630.96 $$$$ 103904422 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 12 32 1 0 0 0 0 8 32 2 0 0 0 0 M END > 726 > 103904422 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 428.49 > 2.15 > 7 > 2 > 104.68 > 0.06 > 3981.07 > 7943.28 > 794.33 > 6309.57 > 1258.93 > 6309.57 > 398.11 > 199.53 > 50.12 > 794.33 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 3162.28 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 39.81 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 3162.28 > 100000.00 > 1584.89 > 3162.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 501.19 > 794.33 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 251.19 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 10000.00 > 1000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904423 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 17 24 1 0 0 0 0 20 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 M END > 727 > 103904423 > 11407497 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 420.44 > 1.72 > 5 > 1 > 88.56 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 398.11 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 630.96 > 79.43 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 1584.89 > 39.81 > 19.95 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 501.19 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 2511.89 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1995.26 > 501.19 > 316.23 > 3162.28 > 7943.28 > 10000.00 > 1258.93 > 3981.07 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7.94 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904424 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 19 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 M END > 728 > 103904424 > 396442 > MDDR > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 408.47 > 3.4 > 5 > 1 > 71.48 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 1584.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 3981.07 > 2511.89 > 158.49 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1258.93 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 3162.28 > 1000.00 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 25.12 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904425 Marvin 03131108150D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 13 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 730 > 103904425 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 399.42 > 4.31 > 4 > 1 > 68.25 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 794.33 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3162.28 > 630.96 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 630.96 > 199.53 > 63.10 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 501.19 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 3162.28 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1584.89 > 501.19 > 199.53 > 3162.28 > 7943.28 > 10000.00 > 2511.89 > 1258.93 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3162.28 > 10000.00 > 1584.89 > 3162.28 > 6309.57 > 10.00 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904426 Marvin 03131108150D 44 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 30 44 1 0 0 0 0 26 44 2 0 0 0 0 M END > 731 > 103904426 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 622.14 > 5.61 > 7 > 2 > 96.68 > 0.35 > 158.49 > 1584.89 > 398.11 > 39.81 > 794.33 > 3981.07 > 199.53 > 2511.89 > 19.95 > 79.43 > 2511.89 > 1258.93 > 158.49 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 1995.26 > 12.59 > 3981.07 > 3162.28 > 3981.07 > 794.33 > 3162.28 > 1995.26 > 2511.89 > 1000.00 > 3162.28 > 100.00 > 158.49 > 5011.87 > 398.11 > 1995.26 > 3162.28 > 6309.57 > 2511.89 > 3981.07 $$$$ 103904427 Marvin 03131108150D 46 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 45 1 0 0 0 0 32 46 1 0 0 0 0 28 46 2 0 0 0 0 M END > 732 > 103904427 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 630.76 > 5.11 > 8 > 2 > 99.91 > 0.18 > 630.96 > 1584.89 > 3162.28 > 3981.07 > 6309.57 > 3981.07 > 630.96 > 2511.89 > 125.89 > 6309.57 > 2511.89 > 2511.89 > 5011.87 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 6309.57 > 3162.28 > 3981.07 > 3162.28 > 1258.93 > 251.19 > 3162.28 > 1995.26 > 2511.89 > 100000.00 > 794.33 > 3162.28 > 251.19 > 5011.87 > 5011.87 > 398.11 > 1995.26 > 3162.28 > 6309.57 > 2511.89 > 3981.07 $$$$ 103904428 Marvin 03131108150D 37 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 31 36 2 0 0 0 0 27 37 1 0 0 0 0 23 37 2 0 0 0 0 M END > 733 > 103904428 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 502.59 > 5.55 > 5 > 2 > 84.21 > 0.19 > 125.89 > 1584.89 > 3981.07 > 316.23 > 6309.57 > 3981.07 > 2511.89 > 2511.89 > 50.12 > 1000.00 > 2511.89 > 2511.89 > 1584.89 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 6309.57 > 63.10 > 3981.07 > 3162.28 > 3981.07 > 630.96 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 3162.28 > 501.19 > 5011.87 > 5011.87 > 100.00 > 1995.26 > 3162.28 > 6309.57 > 2511.89 > 3981.07 $$$$ 103904429 Marvin 03131108150D 38 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 27 38 1 0 0 0 0 23 38 2 0 0 0 0 M END > 734 > 103904429 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 516.62 > 5.58 > 5 > 2 > 84.21 > 0.19 > 79.43 > 1584.89 > 3981.07 > 199.53 > 6309.57 > 3981.07 > 199.53 > 2511.89 > 25.12 > 6309.57 > 2511.89 > 2511.89 > 5011.87 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 6309.57 > 199.53 > 3981.07 > 3162.28 > 3981.07 > 6309.57 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 3162.28 > 158.49 > 5011.87 > 5011.87 > 251.19 > 1995.26 > 3162.28 > 6309.57 > 2511.89 > 3981.07 $$$$ 103904430 Marvin 03131108150D 46 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 45 1 0 0 0 0 32 46 1 0 0 0 0 28 46 2 0 0 0 0 M END > 735 > 103904430 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 631.75 > 5.28 > 8 > 2 > 105.91 > 0.19 > 1258.93 > 1584.89 > 3981.07 > 794.33 > 6309.57 > 3981.07 > 158.49 > 2511.89 > 63.10 > 794.33 > 2511.89 > 2511.89 > 5011.87 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 5011.87 > 125.89 > 3981.07 > 3162.28 > 1258.93 > 6309.57 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 3162.28 > 100.00 > 5011.87 > 5011.87 > 501.19 > 1995.26 > 3162.28 > 6309.57 > 2511.89 > 3981.07 $$$$ 103904431 Marvin 03131108150D 44 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 23 27 1 0 0 0 0 21 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 36 42 2 0 0 0 0 42 43 1 0 0 0 0 32 44 1 0 0 0 0 28 44 2 0 0 0 0 M END > 736 > 103904431 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 611.66 > 5.53 > 7 > 2 > 96.68 > 0.24 > 1258.93 > 1584.89 > 3981.07 > 1258.93 > 2511.89 > 3981.07 > 794.33 > 2511.89 > 1995.26 > 199.53 > 2511.89 > 794.33 > 3162.28 > 5011.87 > 3162.28 > 1258.93 > 1000.00 > 3981.07 > 31.62 > 3162.28 > 3162.28 > 1258.93 > 398.11 > 3162.28 > 1995.26 > 501.19 > 3162.28 > 316.23 > 251.19 > 5011.87 > 5011.87 > 100.00 > 1584.89 > 3162.28 > 6309.57 > 2511.89 > 3981.07 $$$$ 103904432 Marvin 03131108150D 38 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 27 38 1 0 0 0 0 23 38 2 0 0 0 0 M END > 737 > 103904432 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 537.03 > 5.76 > 5 > 2 > 84.21 > 0.2 > 630.96 > 6309.57 > 1258.93 > 501.19 > 6309.57 > 5011.87 > 3162.28 > 6309.57 > 5011.87 > 6309.57 $$$$ 103904433 Marvin 03131108150D 46 52 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 5 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 4 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 34 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 40 45 1 0 0 0 0 32 46 1 0 0 0 0 28 46 2 0 0 0 0 M END > 738 > 103904433 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 630.76 > 5.11 > 8 > 2 > 99.92 > 0.18 > 398.11 > 6309.57 > 1258.93 > 1584.89 > 5011.87 > 6309.57 > 630.96 > 6309.57 > 5011.87 > 5011.87 > 6309.57 $$$$ 103904434 Marvin 03131108150D 45 51 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 19 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 33 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 39 44 1 0 0 0 0 31 45 1 0 0 0 0 27 45 2 0 0 0 0 M END > 741 > 103904434 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 616.74 > 5.08 > 8 > 2 > 99.91 > 0.11 > 2511.89 > 1584.89 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 1000.00 > 2511.89 > 398.11 > 1258.93 > 2511.89 > 1000.00 > 5011.87 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 1995.26 > 3162.28 > 3981.07 > 3162.28 > 316.23 > 6309.57 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 3162.28 > 251.19 > 5011.87 > 5011.87 > 31.62 > 1584.89 > 3162.28 > 6309.57 > 2511.89 > 3981.07 $$$$ 103904435 Marvin 03131108150D 37 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 31 36 2 0 0 0 0 27 37 1 0 0 0 0 23 37 2 0 0 0 0 M END > 743 > 103904435 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 523.01 > 5.73 > 5 > 2 > 84.21 > 0.5 > 794.33 > 3981.07 $$$$ 103904436 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 29 35 1 0 0 0 0 25 35 2 0 0 0 0 23 36 1 0 0 0 0 19 36 2 0 0 0 0 M END > 747 > 103904436 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 478.59 > 5.28 > 6 > 1 > 67.58 > 0.5 > 6309.57 > 316.23 $$$$ 103904437 Marvin 03131108150D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 3 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 20 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 18 30 1 0 0 0 0 13 30 2 0 0 0 0 11 31 2 0 0 0 0 31 32 1 0 0 0 0 8 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > 754 > 103904437 > 11569966 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 451.54 > 2.02 > 7 > 3 > 99.41 > 0.5 > 3162.28 > 100.00 $$$$ 103904438 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 13 30 1 0 0 0 0 9 30 2 0 0 0 0 M END > 756 > 103904438 > 10320107 > PubChem > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 423.53 > 1.72 > 7 > 2 > 86.28 > 0.5 > 199.53 > 2511.89 $$$$ 103904439 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 27 2 0 0 0 0 19 28 1 0 0 0 0 15 28 2 0 0 0 0 M END > 757 > 103904439 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 379.43 > 2.98 > 5 > 2 > 70.14 > 0.5 > 31622.78 > 251.19 $$$$ 103904440 Marvin 03131108150D 44 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 38 43 1 0 0 0 0 30 44 1 0 0 0 0 26 44 2 0 0 0 0 M END > 758 > 103904440 > 3 > 128 > O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5ccnc(Nc6ccccc6)n5 > 603.69 > 4.9 > 8 > 2 > 105.91 > 0.5 > 630.96 > 10000.00 $$$$ 103904441 Marvin 03131108150D 21 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 2 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 762 > 103904441 > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 413.06 > 3.85 > 3 > 3 > 73.72 > 0.65 > 3162.28 > 630.96 > 1000.00 > 316.23 > 15.85 > 31.62 > 31.62 > 100.00 > 63.10 > 19.95 > 630.96 > 794.33 > 3162.28 > 6309.57 > 1584.89 > 794.33 > 794.33 > 1000.00 > 501.19 > 2511.89 > 794.33 > 199.53 > 2511.89 > 79.43 > 63.10 > 251.19 > 10.00 > 3981.07 > 12.59 > 630.96 > 3981.07 > 251.19 > 1258.93 > 199.53 > 1584.89 > 3981.07 > 316.23 > 199.53 > 158.49 > 630.96 > 630.96 > 1258.93 > 100.00 > 316.23 > 501.19 > 1995.26 > 2511.89 > 1584.89 > 501.19 > 1995.26 > 398.11 > 50.12 > 50.12 > 6309.57 > 794.33 > 1584.89 > 1.58 > 794.33 > 501.19 > 3162.28 > 1584.89 > 1584.89 > 316.23 > 630.96 > 630.96 > 39.81 $$$$ 103904442 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 M END > 763 > 103904442 > 21609265 > PubChem > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 213.03 > 1.56 > 2 > 2 > 41.13 > 0 > 19952.62 > 10000.00 > 5011.87 > 2511.89 > 15848.93 > 39810.72 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 31622.78 > 7943.28 > 79432.82 > 15848.93 > 39810.72 > 19952.62 > 7943.28 > 25118.86 > 25118.86 > 63095.73 > 3162.28 > 3981.07 > 5011.87 > 25118.86 > 31622.78 > 19952.62 > 19952.62 > 25118.86 > 31622.78 > 6309.57 > 19952.62 > 50118.72 > 50118.72 > 15848.93 > 63095.73 > 15848.93 > 12589.25 > 19952.62 > 3162.28 > 31622.78 > 19952.62 > 31622.78 > 25118.86 > 15848.93 > 31622.78 > 19952.62 > 7943.28 > 79432.82 > 31622.78 > 10000.00 > 1258.93 > 12589.25 > 79432.82 > 31622.78 > 19952.62 > 31622.78 > 3162.28 > 39810.72 > 31622.78 > 7943.28 $$$$ 103904443 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 15 22 2 0 0 0 0 10 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 2 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 3 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 765 > 103904443 > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 410.37 > 3.88 > 4 > 3 > 102.41 > 0.2 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 1584.89 > 15.85 > 39.81 > 316.23 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 125.89 > 125.89 > 10000.00 > 316.23 > 3162.28 > 3162.28 > 3981.07 > 1584.89 > 1584.89 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 398.11 > 79.43 > 1258.93 > 3162.28 > 3.16 > 50.12 > 6309.57 > 1995.26 > 3981.07 > 1995.26 > 794.33 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 10000.00 > 1995.26 > 1584.89 > 1995.26 > 630.96 > 100.00 > 3162.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 316.23 > 6309.57 > 7943.28 > 6309.57 > 1000.00 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 1258.93 > 5011.87 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 398.11 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3981.07 > 158.49 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 15.85 > 10000.00 > 316.23 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 79.43 > 794.33 > 79.43 > 630.96 > 7943.28 > 794.33 > 1584.89 > 3981.07 > 398.11 > 1258.93 > 10000.00 > 501.19 $$$$ 103904444 Marvin 03131108150D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 9 29 2 0 0 0 0 7 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 5 32 2 0 0 0 0 M END > 766 > 103904444 > MFCD06411450 > ACD > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 464.82 > 4.18 > 4 > 3 > 92.35 > 0.17 > 3981.07 > 79.43 > 1584.89 > 6309.57 > 3981.07 > 158.49 > 3981.07 > 3162.28 > 1995.26 > 2511.89 > 2511.89 > 316.23 > 794.33 > 3162.28 > 3981.07 > 5011.87 > 3162.28 > 1995.26 > 3162.28 > 2511.89 > 5011.87 > 39.81 > 1995.26 > 630.96 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 3162.28 > 15.85 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 1584.89 > 630.96 > 398.11 > 5011.87 > 1000.00 > 3.98 > 6309.57 > 3162.28 > 2511.89 > 6309.57 > 2511.89 > 3162.28 > 6309.57 > 100.00 > 3162.28 > 3981.07 > 199.53 > 794.33 > 398.11 > 3162.28 > 3162.28 > 3162.28 > 2511.89 > 1584.89 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1258.93 > 3981.07 > 1584.89 > 1995.26 > 3162.28 > 3162.28 > 5011.87 > 7943.28 > 2511.89 > 3162.28 > 5011.87 > 5011.87 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 794.33 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 501.19 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 316.23 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 398.11 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1995.26 > 10.00 > 10000.00 > 7943.28 > 10000.00 > 316.23 > 10000.00 > 1584.89 > 3981.07 > 7943.28 > 10000.00 > 794.33 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 15.85 > 1584.89 > 1995.26 > 1584.89 > 158.49 > 3981.07 > 100.00 > 398.11 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3981.07 > 158.49 > 3981.07 > 3981.07 $$$$ 103904445 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 10 26 2 0 0 0 0 9 27 1 0 0 0 0 2 27 1 0 0 0 0 5 27 2 0 0 0 0 M END > 767 > 103904445 > 11428396 > PubChem > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 361.37 > 3.68 > 3 > 4 > 95.83 > 1 > 0.63 > 0.16 > 0.16 > 630.96 > 5.01 > 199.53 > 0.25 > 125.89 > 630.96 > 0.79 > 398.11 > 316.23 $$$$ 103904446 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 10 27 2 0 0 0 0 9 28 1 0 0 0 0 2 28 1 0 0 0 0 5 28 2 0 0 0 0 M END > 768 > 103904446 > 11383888 > PubChem > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 395.82 > 4.35 > 3 > 4 > 95.83 > 0.92 > 2.00 > 0.63 > 1.00 > 398.11 > 3.16 > 100.00 > 1258.93 > 0.79 > 199.53 > 501.19 > 3.16 > 158.49 > 501.19 $$$$ 103904447 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 10 27 2 0 0 0 0 9 28 1 0 0 0 0 2 28 1 0 0 0 0 5 28 2 0 0 0 0 M END > 773 > 103904447 > 11383888 > PubChem > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 395.82 > 4.35 > 3 > 4 > 95.83 > 0.92 > 2.00 > 0.63 > 1.00 > 398.11 > 3.16 > 100.00 > 1258.93 > 0.79 > 199.53 > 3.16 > 158.49 > 501.19 $$$$ 103904448 Marvin 03131108150D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 16 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 775 > 103904448 > MFCD00115994 > ACD > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 425.93 > 5.35 > 3 > 4 > 73.39 > 0.34 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 1000.00 > 1584.89 > 5011.87 > 2511.89 > 794.33 > 158.49 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 3162.28 > 501.19 > 630.96 > 3162.28 > 3981.07 > 3162.28 > 1995.26 > 5011.87 > 1258.93 > 5011.87 > 251.19 > 100.00 > 7943.28 > 2511.89 > 398.11 > 1584.89 > 1258.93 > 10000.00 > 398.11 > 398.11 > 199.53 > 501.19 > 1995.26 > 501.19 > 3162.28 > 1584.89 > 501.19 > 79.43 > 79.43 > 158.49 > 79.43 > 251.19 > 5011.87 > 100.00 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 501.19 > 1995.26 > 5011.87 > 6309.57 > 3981.07 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3162.28 > 630.96 > 794.33 > 1995.26 > 251.19 > 316.23 > 1584.89 > 1258.93 > 1995.26 > 316.23 > 630.96 > 1584.89 > 7943.28 > 794.33 > 199.53 > 794.33 > 1995.26 > 794.33 > 6309.57 > 7943.28 > 7943.28 > 501.19 > 125.89 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 5011.87 > 125.89 > 794.33 > 3162.28 > 1584.89 > 1584.89 > 2511.89 > 2511.89 > 398.11 > 398.11 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 10000.00 > 398.11 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 251.19 > 794.33 > 501.19 > 398.11 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 398.11 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 7943.28 > 1000.00 > 1584.89 > 79.43 > 1258.93 > 316.23 $$$$ 103904449 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 776 > 103904449 > MFCD00115993 > ACD > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 395.45 > 4.41 > 3 > 4 > 73.39 > 0.12 > 1584.89 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 630.96 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 1584.89 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 1584.89 > 3981.07 > 3162.28 > 3981.07 > 630.96 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 630.96 > 251.19 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 2511.89 > 501.19 > 1584.89 > 3981.07 > 1584.89 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 5011.87 > 1995.26 > 630.96 > 501.19 > 1000.00 > 2511.89 > 5011.87 > 794.33 > 1995.26 > 1000.00 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 199.53 > 1995.26 > 7943.28 > 1584.89 > 3162.28 > 1995.26 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 1584.89 > 6309.57 > 5011.87 > 6309.57 > 3162.28 > 2511.89 > 10000.00 > 7943.28 > 1258.93 > 10000.00 > 6309.57 > 3981.07 > 1584.89 > 6309.57 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 6309.57 > 1995.26 > 3981.07 > 501.19 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 5011.87 > 5011.87 > 10000.00 > 1000.00 > 2511.89 > 630.96 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 3162.28 > 6309.57 > 7943.28 > 1995.26 > 398.11 > 3981.07 > 79.43 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 251.19 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 1258.93 > 1000.00 $$$$ 103904450 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 777 > 103904450 > MFCD04294733 > ACD > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 411.9 > 4.87 > 3 > 4 > 73.39 > 0.15 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 794.33 > 5011.87 > 5011.87 > 2511.89 > 1584.89 > 501.19 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 794.33 > 3981.07 > 3162.28 > 3981.07 > 630.96 > 2511.89 > 5011.87 > 1258.93 > 1995.26 > 794.33 > 398.11 > 7943.28 > 3162.28 > 1258.93 > 1584.89 > 1258.93 > 10000.00 > 630.96 > 316.23 > 794.33 > 3162.28 > 1995.26 > 3162.28 > 3162.28 > 1000.00 > 1584.89 > 1584.89 > 794.33 > 501.19 > 1258.93 > 1258.93 > 1584.89 > 5011.87 > 794.33 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 501.19 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 2511.89 > 1584.89 > 3981.07 > 2511.89 > 3162.28 > 1258.93 > 1258.93 > 2511.89 > 1584.89 > 1995.26 > 1000.00 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 79.43 > 7943.28 > 1584.89 > 1258.93 > 1995.26 > 5011.87 > 2511.89 > 1258.93 > 199.53 > 1584.89 > 10000.00 > 3162.28 > 7943.28 > 10000.00 > 794.33 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 1584.89 > 100.00 > 2511.89 > 251.19 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 398.11 > 1995.26 > 6309.57 > 1584.89 > 3162.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 794.33 $$$$ 103904451 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 27 2 0 0 0 0 16 28 2 0 0 0 0 28 29 1 0 0 0 0 13 29 2 0 0 0 0 9 30 2 0 0 0 0 2 30 1 0 0 0 0 6 30 1 0 0 0 0 M END > 778 > 103904451 > 44520205 > PubChem > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 405.39 > 1.91 > 5 > 4 > 126.44 > 0.24 > 398.11 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 251.19 > 398.11 > 1584.89 > 3981.07 > 1995.26 > 1584.89 > 1258.93 > 1000.00 > 158.49 > 10000.00 > 3162.28 > 794.33 > 10000.00 > 501.19 > 3981.07 > 5011.87 > 63.10 > 7943.28 > 39.81 > 6309.57 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 398.11 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 100.00 > 39.81 > 31.62 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 316.23 > 251.19 > 10.00 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 15.85 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 125.89 > 79.43 > 7943.28 > 794.33 > 10000.00 > 630.96 $$$$ 103904452 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 781 > 103904452 > 3810484 > PubChem > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 270.71 > 2.2 > 2 > 2 > 55.12 > 0.02 > 7943.28 > 1584.89 > 199.53 > 6309.57 > 2511.89 > 5011.87 > 1258.93 > 7943.28 > 2511.89 > 7943.28 > 2511.89 > 1584.89 > 6309.57 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 501.19 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 2511.89 > 5011.87 > 10000.00 > 6309.57 > 3981.07 > 6309.57 > 6309.57 > 3981.07 > 6309.57 > 5011.87 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 10000.00 $$$$ 103904453 Marvin 03131108150D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 M END > 784 > 103904453 > 215731 > MDDR > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 330.69 > 3.89 > 2 > 3 > 61.36 > 0 > 10000.00 > 19952.62 $$$$ 103904454 Marvin 03131108150D 15 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 M END > 788 > 103904454 > MFCD00159779 > ACD > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 219.26 > 1.52 > 2 > 2 > 54.02 > 0 > 10000.00 > 19952.62 > 15848.93 > 19952.62 $$$$ 103904455 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 6 26 1 0 0 0 0 2 26 2 0 0 0 0 M END > 789 > 103904455 > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 346.36 > 3.89 > 2 > 3 > 69.81 > 0.11 > 3981.07 > 125.89 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 1258.93 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 630.96 > 501.19 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 39.81 > 6309.57 > 3162.28 > 79.43 > 3981.07 > 630.96 > 251.19 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 1995.26 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904456 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 12 24 2 0 0 0 0 24 25 1 0 0 0 0 9 25 2 0 0 0 0 M END > 790 > 103904456 > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 354.79 > 3.25 > 3 > 3 > 82.59 > 0.13 > 3162.28 > 6309.57 > 6309.57 > 15848.93 > 1584.89 > 1000.00 > 1258.93 > 6309.57 > 2511.89 > 630.96 > 6309.57 > 1995.26 > 630.96 > 6309.57 > 6309.57 > 7943.28 $$$$ 103904457 Marvin 03131108150D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 9 29 2 0 0 0 0 M END > 792 > 103904457 > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 406.33 > 3.73 > 3 > 3 > 82.59 > 0.12 > 3981.07 > 199.53 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 125.89 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 794.33 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 1995.26 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 398.11 > 125.89 > 125.89 > 5011.87 > 2511.89 > 501.19 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 125.89 > 3981.07 > 3981.07 > 1000.00 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904458 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 3 0 0 0 20 26 1 0 0 0 0 9 27 1 0 0 0 0 5 27 2 0 0 0 0 M END > 793 > 103904458 > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 374.32 > 3.08 > 3 > 3 > 82.59 > 0.09 > 3981.07 > 158.49 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 50.12 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 1584.89 > 199.53 > 251.19 > 5011.87 > 2511.89 > 398.11 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 316.23 > 3981.07 > 3981.07 > 3162.28 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904459 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 6 26 1 0 0 0 0 2 26 2 0 0 0 0 M END > 794 > 103904459 > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 346.36 > 3.89 > 2 > 3 > 69.81 > 0.08 > 3981.07 > 63.10 > 1584.89 > 3162.28 > 1000.00 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 1258.93 > 3162.28 > 3981.07 > 2511.89 > 630.96 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 1000.00 > 794.33 > 1258.93 > 5011.87 > 2511.89 > 1584.89 > 6309.57 > 3162.28 > 794.33 > 1258.93 > 2511.89 > 1584.89 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 1584.89 > 1584.89 > 5011.87 > 3162.28 > 3162.28 > 794.33 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904460 Marvin 03131108150D 15 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 796 > 103904460 > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 222.63 > 1.06 > 3 > 2 > 58.2 > 0 > 12589.25 > 12589.25 > 1000.00 > 12589.25 > 15848.93 > 25118.86 > 19952.62 > 19952.62 > 15848.93 > 19952.62 > 19952.62 > 19952.62 > 25118.86 > 19952.62 > 15848.93 > 25118.86 > 19952.62 > 25118.86 > 19952.62 > 19952.62 > 15848.93 > 19952.62 > 15848.93 > 19952.62 > 19952.62 > 19952.62 > 19952.62 $$$$ 103904461 Marvin 03131108150D 19 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 3 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 M END > 797 > 103904461 > 4 > 37 > O=C(Nc1ccccc1)Nc2ccccc2 > 282.34 > 2.13 > 5 > 2 > 65.84 > 0.02 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 158.49 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 398.11 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 3981.07 > 3162.28 > 7943.28 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 1258.93 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 2511.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1000.00 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 10000.00 $$$$ 103904462 Marvin 03131108150D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 18 25 1 0 0 0 0 14 25 2 0 0 0 0 25 26 1 0 0 0 0 11 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 M END > 800 > 103904462 > 16731835 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 436.51 > 3.57 > 4 > 3 > 93.03 > 0.86 > 10.00 > 1584.89 > 158.49 > 251.19 > 0.79 > 630.96 > 1995.26 > 5.01 > 0.40 > 1.00 > 125.89 > 0.63 > 25.12 > 398.11 > 39.81 > 1.26 > 2.51 > 1000.00 > 19.95 > 63.10 > 19.95 > 0.63 > 251.19 > 501.19 > 6.31 > 125.89 > 316.23 > 316.23 > 15.85 > 5.01 > 630.96 > 1258.93 > 1258.93 > 1.58 > 1258.93 > 63.10 > 5.01 > 15.85 > 31.62 > 125.89 > 3.16 > 630.96 > 3.16 > 1.26 > 15.85 > 3.98 > 39.81 > 1995.26 > 5.01 > 3.98 > 5.01 > 39.81 > 251.19 > 251.19 > 7.94 > 25.12 > 0.32 > 316.23 > 199.53 > 3981.07 > 63.10 > 63.10 > 0.63 > 63.10 > 1584.89 > 794.33 $$$$ 103904463 Marvin 03131108150D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 25 31 1 0 0 0 0 21 31 2 0 0 0 0 15 32 1 0 0 0 0 11 32 2 0 0 0 0 M END > 812 > 103904463 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 442.43 > 5.33 > 5 > 2 > 86.05 > 0.43 > 7943.28 > 2511.89 > 630.96 > 251.19 > 5011.87 > 398.11 > 1000.00 > 794.33 > 31.62 > 19.95 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 316.23 > 6.31 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1000.00 > 50.12 > 5.01 > 39.81 > 31.62 > 5.01 > 1584.89 > 1258.93 > 3.16 > 7.94 > 398.11 > 1584.89 > 1258.93 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 2511.89 > 12.59 > 3.16 > 15.85 > 6.31 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 10.00 > 2511.89 > 1995.26 > 316.23 > 630.96 > 251.19 > 1000.00 > 251.19 > 1584.89 > 316.23 > 25.12 > 50.12 > 39.81 > 19.95 > 39.81 > 1000.00 > 251.19 > 251.19 > 501.19 > 39.81 > 1584.89 > 794.33 > 251.19 > 63.10 > 2511.89 > 251.19 > 3981.07 > 1995.26 > 63.10 > 19.95 > 158.49 > 50.12 > 7.94 > 1995.26 > 630.96 > 1584.89 > 251.19 > 100.00 > 5011.87 > 31.62 > 1584.89 > 5011.87 > 3981.07 > 2511.89 > 2511.89 > 2511.89 > 794.33 > 6309.57 > 1584.89 > 1995.26 > 501.19 > 125.89 > 7943.28 > 1995.26 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 7.94 > 25.12 > 1584.89 > 794.33 > 1995.26 > 3981.07 > 1584.89 > 316.23 > 1995.26 > 794.33 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 19.95 > 630.96 $$$$ 103904464 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 824 > 103904464 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 366.42 > 4.79 > 4 > 2 > 85.41 > 0.32 > 7943.28 > 100.00 > 2511.89 > 6309.57 > 100.00 > 31.62 > 5011.87 > 398.11 > 1584.89 > 794.33 > 15.85 > 12.59 > 1995.26 > 1258.93 > 316.23 > 7943.28 > 2511.89 > 501.19 > 630.96 > 501.19 > 3162.28 > 3162.28 > 10000.00 > 2511.89 > 5011.87 > 630.96 > 5011.87 > 6309.57 > 1258.93 > 50.12 > 3162.28 > 50.12 > 1258.93 > 79.43 > 3162.28 > 79.43 > 158.49 > 10000.00 > 1995.26 > 7.94 > 3162.28 > 1584.89 > 7943.28 > 251.19 > 6309.57 > 1258.93 > 1584.89 > 794.33 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 12.59 > 630.96 > 398.11 > 501.19 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 501.19 > 1258.93 > 199.53 > 1.58 > 50.12 > 2511.89 > 1000.00 > 1000.00 > 501.19 > 1584.89 > 794.33 > 10000.00 > 100.00 > 251.19 > 6309.57 > 3162.28 > 5011.87 > 316.23 > 251.19 > 3162.28 > 6309.57 > 501.19 > 251.19 > 1995.26 > 398.11 > 1584.89 > 1584.89 > 316.23 > 501.19 > 1584.89 > 1258.93 > 6309.57 > 10000.00 > 2511.89 > 1258.93 > 1995.26 > 10000.00 > 1584.89 > 10000.00 > 1995.26 > 3162.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 1995.26 > 1000.00 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 316.23 > 630.96 > 1584.89 > 3981.07 > 1995.26 > 5011.87 > 1584.89 > 199.53 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 398.11 > 630.96 $$$$ 103904465 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 825 > 103904465 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 416.22 > 3.67 > 4 > 2 > 85.41 > 0.38 > 7943.28 > 316.23 > 2511.89 > 6309.57 > 31.62 > 39.81 > 1995.26 > 398.11 > 1000.00 > 794.33 > 31.62 > 19.95 > 1995.26 > 12.59 > 316.23 > 3981.07 > 2511.89 > 158.49 > 794.33 > 501.19 > 1258.93 > 3162.28 > 7943.28 > 2511.89 > 5011.87 > 1258.93 > 1584.89 > 5011.87 > 100.00 > 100.00 > 1000.00 > 5.01 > 1584.89 > 251.19 > 2511.89 > 50.12 > 50.12 > 10000.00 > 1995.26 > 12.59 > 3162.28 > 5011.87 > 7943.28 > 39.81 > 7943.28 > 630.96 > 2511.89 > 316.23 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 100.00 > 79.43 > 63.10 > 630.96 > 398.11 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 6309.57 > 251.19 > 7.94 > 25.12 > 316.23 > 125.89 > 1584.89 > 2511.89 > 3162.28 > 1000.00 > 158.49 > 1995.26 > 251.19 > 3981.07 > 251.19 > 501.19 > 794.33 > 630.96 > 19.95 > 63.10 > 1995.26 > 63.10 > 1584.89 > 199.53 > 31.62 > 251.19 > 1000.00 > 316.23 > 794.33 > 1584.89 > 10000.00 > 1584.89 > 1584.89 > 1000.00 > 2511.89 > 1584.89 > 10000.00 > 794.33 > 1995.26 > 5011.87 > 1000.00 > 3162.28 > 3981.07 > 3981.07 > 1995.26 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 10.00 > 199.53 > 1584.89 > 1995.26 > 1995.26 > 3162.28 > 1584.89 > 316.23 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 630.96 > 630.96 $$$$ 103904466 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 M END > 826 > 103904466 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 384.41 > 4.99 > 4 > 2 > 85.41 > 0.25 > 2511.89 > 501.19 > 7943.28 > 251.19 > 2511.89 > 6309.57 > 158.49 > 39.81 > 5011.87 > 398.11 > 1584.89 > 794.33 > 10.00 > 12.59 > 1995.26 > 398.11 > 316.23 > 7943.28 > 2511.89 > 1258.93 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 1000.00 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 50.12 > 3981.07 > 50.12 > 1258.93 > 79.43 > 7943.28 > 100.00 > 10000.00 > 1995.26 > 6.31 > 3162.28 > 1584.89 > 7943.28 > 316.23 > 7943.28 > 5011.87 > 6309.57 > 1995.26 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 15.85 > 2511.89 > 794.33 > 1000.00 > 1995.26 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 50.12 > 1.58 > 125.89 > 1584.89 > 1995.26 > 1258.93 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 50.12 > 251.19 > 398.11 > 6309.57 > 3981.07 > 3981.07 > 630.96 > 794.33 > 5011.87 > 10000.00 > 398.11 > 1995.26 > 316.23 > 1584.89 > 1584.89 > 501.19 > 398.11 > 630.96 > 7943.28 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 6309.57 > 3981.07 > 1584.89 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 1000.00 > 1000.00 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 316.23 > 1584.89 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 501.19 > 630.96 $$$$ 103904467 Marvin 03131108150D 27 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 834 > 103904467 > 10193747 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 361.41 > 3.78 > 3 > 2 > 63.93 > 0.06 > 7943.28 > 2511.89 > 199.53 > 5011.87 > 2511.89 > 1584.89 > 1995.26 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 501.19 > 10000.00 > 7943.28 > 3981.07 > 398.11 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 3981.07 > 630.96 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 1258.93 > 3981.07 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103904468 Marvin 03131108150D 27 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 15 27 1 0 0 0 0 11 27 2 0 0 0 0 M END > 836 > 103904468 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 358.44 > 3.21 > 4 > 2 > 76.81 > 0.38 > 7943.28 > 2511.89 > 1258.93 > 199.53 > 5011.87 > 398.11 > 630.96 > 794.33 > 316.23 > 63.10 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 2511.89 > 1000.00 > 63.10 > 6.31 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 2511.89 > 100.00 > 199.53 > 19.95 > 158.49 > 19.95 > 1584.89 > 1258.93 > 19.95 > 1000.00 > 501.19 > 5011.87 > 1000.00 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 63.10 > 39.81 > 501.19 > 79.43 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 79.43 > 2511.89 > 1995.26 > 31.62 > 794.33 > 1995.26 > 630.96 > 1995.26 > 630.96 > 1584.89 > 125.89 > 10.00 > 25.12 > 79.43 > 12.59 > 79.43 > 1258.93 > 398.11 > 316.23 > 501.19 > 251.19 > 1000.00 > 1000.00 > 398.11 > 50.12 > 1258.93 > 1584.89 > 3981.07 > 1000.00 > 100.00 > 7.94 > 251.19 > 316.23 > 100.00 > 63.10 > 1995.26 > 3162.28 > 1584.89 > 630.96 > 158.49 > 316.23 > 251.19 > 1258.93 > 1258.93 > 1258.93 > 7943.28 > 3981.07 > 2511.89 > 794.33 > 1258.93 > 1000.00 > 1584.89 > 316.23 > 251.19 > 10000.00 > 630.96 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 158.49 > 398.11 > 1584.89 > 1995.26 > 2511.89 > 1995.26 > 3981.07 > 1584.89 > 1995.26 > 3162.28 > 1000.00 > 1584.89 > 3162.28 > 3981.07 > 39.81 > 1258.93 > 1258.93 > 125.89 > 630.96 $$$$ 103904469 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 20 1 0 0 0 0 11 20 2 0 0 0 0 M END > 837 > 103904469 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 268.31 > 1.28 > 4 > 2 > 76.81 > 0.22 > 39.81 > 7943.28 > 10.00 > 2511.89 > 3162.28 > 1258.93 > 10.00 > 5011.87 > 398.11 > 2511.89 > 794.33 > 6309.57 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 1000.00 > 19.95 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 251.19 > 1584.89 > 251.19 > 125.89 > 50.12 > 1584.89 > 1258.93 > 50.12 > 5011.87 > 3981.07 > 1584.89 > 10000.00 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 125.89 > 1995.26 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 251.19 > 2511.89 > 1995.26 > 19.95 > 1995.26 > 6309.57 > 501.19 > 1995.26 > 2511.89 > 1584.89 > 1995.26 > 158.49 > 398.11 > 630.96 > 100.00 > 251.19 > 1584.89 > 1995.26 > 1584.89 > 3162.28 > 3162.28 > 7943.28 > 10000.00 > 3162.28 > 316.23 > 10000.00 > 3981.07 > 3981.07 > 3162.28 > 630.96 > 31.62 > 3981.07 > 630.96 > 1584.89 > 6309.57 > 1995.26 > 3162.28 > 1584.89 > 1584.89 > 630.96 > 6309.57 > 25.12 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 630.96 > 158.49 > 10000.00 > 3162.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 251.19 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 100.00 > 630.96 $$$$ 103904470 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 15 28 1 0 0 0 0 11 28 2 0 0 0 0 M END > 838 > 103904470 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 372.46 > 3.28 > 4 > 2 > 76.81 > 0.38 > 6309.57 > 2511.89 > 251.19 > 5011.87 > 398.11 > 1995.26 > 794.33 > 1000.00 > 794.33 > 1.00 > 1584.89 > 1584.89 > 5011.87 > 2511.89 > 199.53 > 1000.00 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1000.00 > 10.00 > 630.96 > 3.98 > 6.31 > 7943.28 > 125.89 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 1258.93 > 39.81 > 501.19 > 79.43 > 2.51 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 158.49 > 1995.26 > 7.94 > 1258.93 > 794.33 > 251.19 > 1584.89 > 31.62 > 25.12 > 158.49 > 398.11 > 794.33 > 1258.93 > 3981.07 > 15.85 > 50.12 > 398.11 > 316.23 > 19.95 > 316.23 > 6309.57 > 2511.89 > 10000.00 > 125.89 > 7943.28 > 3981.07 > 5011.87 > 6309.57 > 10000.00 > 2511.89 > 6309.57 > 1584.89 > 1000.00 > 3162.28 > 3162.28 > 125.89 > 630.96 $$$$ 103904471 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 11 22 1 0 0 0 0 M END > 839 > 103904471 > 25164469 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 290.32 > 2.98 > 4 > 2 > 85.41 > 0.2 > 7943.28 > 2511.89 > 251.19 > 79.43 > 3162.28 > 398.11 > 2511.89 > 794.33 > 125.89 > 1995.26 > 50.12 > 1258.93 > 5011.87 > 2511.89 > 1584.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 316.23 > 316.23 > 2511.89 > 251.19 > 251.19 > 3162.28 > 1584.89 > 7943.28 > 5011.87 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 79.43 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 12.59 > 501.19 > 630.96 > 10000.00 > 1258.93 > 3981.07 > 501.19 > 6309.57 > 6309.57 > 1995.26 > 316.23 > 1584.89 > 3162.28 > 10000.00 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 1258.93 > 10000.00 > 1000.00 > 6309.57 > 1584.89 > 7943.28 > 1258.93 > 630.96 $$$$ 103904472 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 2 0 0 0 0 M END > 841 > 103904472 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 330.4 > 2.57 > 4 > 3 > 100.86 > 0.11 > 7943.28 > 2511.89 > 2511.89 > 6309.57 > 251.19 > 630.96 > 5011.87 > 398.11 > 2511.89 > 794.33 > 6309.57 > 1995.26 > 1.58 > 63.10 > 2511.89 > 2511.89 > 7943.28 > 5011.87 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 2511.89 > 3162.28 > 1584.89 > 1584.89 > 1258.93 > 794.33 > 7943.28 > 316.23 > 1584.89 > 10000.00 > 1995.26 > 501.19 > 3162.28 > 1584.89 > 7943.28 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 1995.26 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 31.62 > 794.33 > 316.23 > 5011.87 > 1584.89 > 630.96 > 7943.28 > 1584.89 > 2511.89 > 6309.57 > 2511.89 > 10000.00 > 1258.93 > 3162.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 3981.07 > 5011.87 > 630.96 > 1000.00 > 7943.28 > 3162.28 > 1995.26 > 1995.26 > 1995.26 > 79.43 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 630.96 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 7943.28 > 630.96 $$$$ 103904473 Marvin 03131108150D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 2 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 27 35 1 0 0 0 0 30 35 2 0 0 0 0 M END > 843 > 103904473 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 462.54 > 4.24 > 5 > 3 > 107.01 > 0.01 > 1584.89 > 7943.28 > 1258.93 > 2511.89 > 5011.87 > 1258.93 > 1258.93 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3981.07 > 3981.07 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 5011.87 > 6309.57 > 1584.89 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 1995.26 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 3.98 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1258.93 > 1995.26 > 3162.28 > 1584.89 > 3981.07 > 3981.07 > 1995.26 > 10000.00 > 1258.93 > 7943.28 > 1258.93 > 5011.87 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 2511.89 > 1995.26 > 10000.00 > 7943.28 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904474 Marvin 03131108150D 36 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 8 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 28 36 1 0 0 0 0 31 36 2 0 0 0 0 M END > 848 > 103904474 > 10217456 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 479.57 > 3.36 > 5 > 2 > 83.14 > 0.12 > 251.19 > 7943.28 > 125.89 > 2511.89 > 6309.57 > 1258.93 > 199.53 > 5011.87 > 398.11 > 1258.93 > 794.33 > 2511.89 > 3162.28 > 1995.26 > 1584.89 > 1584.89 > 5011.87 > 1258.93 > 398.11 > 1258.93 > 10000.00 > 630.96 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3162.28 > 1584.89 > 630.96 > 1995.26 > 100.00 > 1584.89 > 1258.93 > 158.49 > 5011.87 > 6309.57 > 1584.89 > 10000.00 > 79.43 > 1995.26 > 25.12 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 158.49 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 31.62 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 100.00 > 5011.87 > 6309.57 > 6309.57 > 2511.89 > 1258.93 > 5011.87 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 199.53 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 2511.89 > 3981.07 > 2511.89 > 1995.26 > 1000.00 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 251.19 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904475 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 15 24 2 0 0 0 0 M END > 852 > 103904475 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 343.4 > 0.92 > 5 > 1 > 81.18 > 0.12 > 7943.28 > 50.12 > 2511.89 > 6309.57 > 1258.93 > 50.12 > 5011.87 > 398.11 > 2511.89 > 794.33 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 5011.87 > 1584.89 > 1258.93 > 794.33 > 794.33 > 1584.89 > 1258.93 > 251.19 > 6309.57 > 2511.89 > 1584.89 > 10000.00 > 1995.26 > 5.01 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 158.49 > 3981.07 > 6309.57 > 1584.89 > 1258.93 > 7943.28 > 1584.89 > 5011.87 > 5011.87 > 6309.57 > 6309.57 > 1258.93 > 398.11 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 7943.28 > 7943.28 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 501.19 > 794.33 > 7943.28 > 1995.26 > 1995.26 > 1258.93 > 1995.26 > 199.53 > 1584.89 > 1584.89 > 501.19 > 6309.57 > 251.19 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 251.19 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 1584.89 > 630.96 $$$$ 103904476 Marvin 03131108150D 36 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 28 36 1 0 0 0 0 31 36 2 0 0 0 0 M END > 855 > 103904476 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 480.53 > 4.44 > 5 > 3 > 107.02 > 0.03 > 7943.28 > 2511.89 > 1258.93 > 199.53 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1000.00 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 1584.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10.00 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 10000.00 > 7943.28 > 3981.07 > 1995.26 > 7943.28 > 3162.28 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 2511.89 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1000.00 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 630.96 $$$$ 103904477 Marvin 03131108150D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 856 > 103904477 > 10237631 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 398.46 > 2.57 > 4 > 3 > 93.03 > 0.19 > 7943.28 > 5.01 > 2511.89 > 6309.57 > 1258.93 > 3.98 > 5011.87 > 398.11 > 2511.89 > 794.33 > 630.96 > 100.00 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 630.96 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 39.81 > 1258.93 > 398.11 > 158.49 > 158.49 > 1584.89 > 1258.93 > 158.49 > 10.00 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 125.89 > 10.00 > 251.19 > 158.49 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 39.81 > 2511.89 > 1995.26 > 158.49 > 1258.93 > 2511.89 > 630.96 > 1995.26 > 794.33 > 1584.89 > 6309.57 > 1000.00 > 1995.26 > 6309.57 > 1258.93 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 251.19 > 199.53 > 1995.26 > 316.23 > 31.62 > 5011.87 > 1584.89 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 251.19 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 316.23 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 3162.28 > 1584.89 > 3162.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 1258.93 > 630.96 $$$$ 103904478 Marvin 03131108150D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 857 > 103904478 > 23647547 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 400.43 > 3.09 > 5 > 3 > 102.26 > 0.16 > 7943.28 > 5.01 > 2511.89 > 6309.57 > 1258.93 > 7.94 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2511.89 > 630.96 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 5011.87 > 1000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 39.81 > 3162.28 > 316.23 > 316.23 > 630.96 > 1584.89 > 1258.93 > 199.53 > 12.59 > 6309.57 > 3162.28 > 10000.00 > 1995.26 > 5.01 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 125.89 > 6.31 > 100.00 > 125.89 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 63.10 > 2511.89 > 1995.26 > 199.53 > 5011.87 > 6309.57 > 1584.89 > 1995.26 > 1000.00 > 1584.89 > 6309.57 > 2511.89 > 5011.87 > 5011.87 > 1258.93 > 2511.89 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 2511.89 > 5011.87 > 1584.89 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 3981.07 > 2511.89 > 501.19 > 251.19 > 1000.00 > 1258.93 > 1000.00 > 39.81 > 3981.07 > 2511.89 > 1584.89 > 1584.89 > 7943.28 > 5011.87 > 398.11 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 19.95 > 1258.93 > 1258.93 > 2511.89 > 630.96 $$$$ 103904479 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 27 2 0 0 0 0 15 28 1 0 0 0 0 11 28 2 0 0 0 0 M END > 858 > 103904479 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 392.88 > 3.88 > 4 > 2 > 76.81 > 0.54 > 19.95 > 1.58 > 63.10 > 6309.57 > 2511.89 > 125.89 > 79.43 > 5011.87 > 398.11 > 158.49 > 794.33 > 50.12 > 15.85 > 1995.26 > 1258.93 > 794.33 > 3981.07 > 2511.89 > 63.10 > 2511.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1000.00 > 31.62 > 5.01 > 10.00 > 3.98 > 1.00 > 1584.89 > 1000.00 > 15.85 > 199.53 > 630.96 > 316.23 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 1258.93 > 10.00 > 10.00 > 5.01 > 3162.28 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 10.00 > 2511.89 > 1995.26 > 158.49 > 251.19 > 79.43 > 630.96 > 63.10 > 1584.89 > 100.00 > 3.98 > 7.94 > 0.79 > 25.12 > 630.96 > 79.43 > 79.43 > 251.19 > 79.43 > 1258.93 > 158.49 > 79.43 > 25.12 > 316.23 > 251.19 > 1995.26 > 794.33 > 15.85 > 6.31 > 39.81 > 5.01 > 79.43 > 1995.26 > 501.19 > 1584.89 > 100.00 > 39.81 > 3981.07 > 5.01 > 1584.89 > 1584.89 > 630.96 > 630.96 > 1000.00 > 2511.89 > 251.19 > 2511.89 > 1584.89 > 1000.00 > 100.00 > 31.62 > 3162.28 > 316.23 > 3162.28 > 3981.07 > 398.11 > 630.96 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 10.00 > 12.59 > 1584.89 > 158.49 > 1584.89 > 2511.89 > 1584.89 > 251.19 > 630.96 > 501.19 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 12.59 > 630.96 $$$$ 103904480 Marvin 03131108150D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 21 28 2 0 0 0 0 15 29 1 0 0 0 0 11 29 2 0 0 0 0 M END > 859 > 103904480 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 427.33 > 4.54 > 4 > 2 > 76.81 > 0.52 > 19.95 > 12.59 > 199.53 > 7943.28 > 2511.89 > 316.23 > 125.89 > 5011.87 > 398.11 > 100.00 > 794.33 > 100.00 > 31.62 > 1995.26 > 1584.89 > 1258.93 > 7943.28 > 2511.89 > 63.10 > 2511.89 > 3162.28 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 79.43 > 6.31 > 31.62 > 3.98 > 1584.89 > 794.33 > 15.85 > 251.19 > 1000.00 > 630.96 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 1258.93 > 15.85 > 12.59 > 3.98 > 2511.89 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 12.59 > 2511.89 > 1995.26 > 79.43 > 316.23 > 199.53 > 630.96 > 63.10 > 1584.89 > 251.19 > 12.59 > 15.85 > 7.94 > 12.59 > 25.12 > 398.11 > 125.89 > 125.89 > 158.49 > 125.89 > 501.19 > 125.89 > 39.81 > 19.95 > 251.19 > 125.89 > 1995.26 > 1000.00 > 19.95 > 15.85 > 31.62 > 1.26 > 25.12 > 1995.26 > 398.11 > 1584.89 > 100.00 > 50.12 > 6309.57 > 10.00 > 2511.89 > 3162.28 > 3981.07 > 794.33 > 1000.00 > 2511.89 > 158.49 > 3981.07 > 1258.93 > 1584.89 > 251.19 > 39.81 > 1995.26 > 1000.00 > 3162.28 > 3981.07 > 398.11 > 630.96 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 7.94 > 7.94 > 1584.89 > 199.53 > 1995.26 > 1584.89 > 1584.89 > 251.19 > 794.33 > 794.33 > 1584.89 > 3162.28 > 794.33 > 1258.93 > 12.59 > 630.96 $$$$ 103904481 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 27 2 0 0 0 0 15 28 1 0 0 0 0 11 28 2 0 0 0 0 M END > 862 > 103904481 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 392.88 > 3.88 > 4 > 2 > 76.81 > 0.78 > 19.95 > 1.58 > 63.10 > 10.00 > 5.01 > 1584.89 > 100.00 > 3.98 > 7.94 > 0.79 > 25.12 > 39.81 > 100.00 > 158.49 > 1258.93 > 1258.93 > 12.59 > 630.96 $$$$ 103904482 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 2 0 0 0 0 M END > 864 > 103904482 > 25165277 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 256.3 > 3.19 > 3 > 2 > 80.73 > 0.16 > 7943.28 > 158.49 > 2511.89 > 6309.57 > 25.12 > 501.19 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1258.93 > 1995.26 > 158.49 > 316.23 > 1995.26 > 2511.89 > 5011.87 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 1258.93 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 1995.26 > 1000.00 > 316.23 > 1584.89 > 1258.93 > 501.19 > 7943.28 > 1584.89 > 1584.89 > 10000.00 > 1995.26 > 12.59 > 3162.28 > 1584.89 > 7943.28 > 158.49 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 158.49 > 316.23 > 251.19 > 794.33 > 1584.89 > 158.49 > 7943.28 > 1584.89 > 1584.89 > 2511.89 > 1258.93 > 7943.28 > 50.12 > 251.19 > 1584.89 > 1584.89 > 1000.00 > 1584.89 > 1995.26 > 5011.87 > 3162.28 > 7943.28 > 1584.89 > 6309.57 > 3981.07 > 5011.87 > 1258.93 > 2511.89 > 7943.28 > 1000.00 > 1995.26 > 1995.26 > 1995.26 > 12.59 > 1584.89 > 1584.89 > 251.19 > 1584.89 > 1258.93 > 6309.57 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 398.11 > 1584.89 > 10000.00 > 1584.89 > 7943.28 > 5011.87 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 125.89 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 398.11 > 6309.57 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 1000.00 > 630.96 $$$$ 103904483 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 2 0 0 0 0 M END > 865 > 103904483 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 304.35 > 3.12 > 4 > 2 > 85.41 > 0.28 > 7943.28 > 100.00 > 2511.89 > 1258.93 > 158.49 > 100.00 > 5011.87 > 398.11 > 2511.89 > 794.33 > 158.49 > 63.10 > 1995.26 > 158.49 > 794.33 > 7943.28 > 2511.89 > 2511.89 > 1000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 794.33 > 1995.26 > 158.49 > 1258.93 > 630.96 > 3981.07 > 251.19 > 1584.89 > 10000.00 > 1995.26 > 10.00 > 3162.28 > 1584.89 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 630.96 > 100.00 > 316.23 > 1258.93 > 1584.89 > 7943.28 > 1584.89 > 3162.28 > 6309.57 > 3162.28 > 3162.28 > 19.95 > 251.19 > 1584.89 > 79.43 > 31.62 > 100.00 > 1995.26 > 7943.28 > 10000.00 > 125.89 > 7943.28 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 501.19 > 794.33 > 3162.28 > 2511.89 > 158.49 > 794.33 > 1995.26 > 316.23 > 1584.89 > 1584.89 > 398.11 > 1584.89 > 199.53 > 1995.26 > 501.19 > 1258.93 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 251.19 > 1584.89 > 10000.00 > 5011.87 > 1995.26 > 10000.00 > 2511.89 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 251.19 > 794.33 > 1584.89 > 1258.93 > 1258.93 > 501.19 > 630.96 $$$$ 103904484 Marvin 03131108150D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 24 29 2 0 0 0 0 15 30 1 0 0 0 0 11 30 2 0 0 0 0 M END > 866 > 103904484 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 397.47 > 3.51 > 4 > 3 > 92.61 > 0.47 > 7943.28 > 3.16 > 2511.89 > 2511.89 > 100.00 > 3162.28 > 398.11 > 316.23 > 794.33 > 125.89 > 10.00 > 1995.26 > 1584.89 > 316.23 > 3981.07 > 2511.89 > 794.33 > 25.12 > 50.12 > 1584.89 > 1995.26 > 10000.00 > 2511.89 > 5011.87 > 630.96 > 1584.89 > 7.94 > 158.49 > 5.01 > 5.01 > 63.10 > 1584.89 > 1258.93 > 7.94 > 7.94 > 630.96 > 1584.89 > 10000.00 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 10.00 > 6.31 > 3981.07 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 6.31 > 2511.89 > 1995.26 > 7.94 > 50.12 > 398.11 > 316.23 > 794.33 > 50.12 > 1584.89 > 7943.28 > 15.85 > 12.59 > 50.12 > 12.59 > 50.12 > 501.19 > 39.81 > 630.96 > 100.00 > 79.43 > 251.19 > 794.33 > 316.23 > 19.95 > 3981.07 > 1000.00 > 1584.89 > 1000.00 > 5.01 > 7.94 > 31.62 > 0.79 > 1995.26 > 125.89 > 1584.89 > 501.19 > 50.12 > 6309.57 > 794.33 > 501.19 > 3981.07 > 2511.89 > 1258.93 > 2511.89 > 63.10 > 1000.00 > 1584.89 > 10000.00 > 100.00 > 316.23 > 6309.57 > 251.19 > 3162.28 > 3981.07 > 1000.00 > 1584.89 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1995.26 > 251.19 > 501.19 > 1584.89 > 794.33 > 316.23 > 1995.26 > 1584.89 > 1584.89 > 158.49 > 398.11 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 63.10 > 630.96 $$$$ 103904485 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 20 29 2 0 0 0 0 M END > 875 > 103904485 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 380.45 > 5.28 > 4 > 2 > 85.41 > 0.34 > 398.11 > 31.62 > 12.59 > 3162.28 > 501.19 > 1584.89 > 3981.07 > 398.11 > 794.33 > 158.49 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 125.89 > 125.89 > 2511.89 > 251.19 > 1000.00 > 125.89 > 2511.89 > 6309.57 > 3162.28 > 39.81 > 1584.89 > 3162.28 > 3981.07 > 501.19 > 3981.07 > 3981.07 > 1258.93 > 3981.07 > 1000.00 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 3162.28 > 2511.89 > 1995.26 > 6309.57 > 158.49 > 7.94 > 3981.07 > 12.59 > 125.89 > 3162.28 > 3162.28 > 3.98 > 3162.28 > 1584.89 > 1000.00 > 5011.87 > 316.23 > 3162.28 > 25.12 > 501.19 > 3.16 > 6309.57 > 6309.57 > 1995.26 > 1000.00 > 7.94 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904486 Marvin 03131108150D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 876 > 103904486 > 394206 > MDDR > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 394.47 > 3.34 > 4 > 2 > 76.82 > 0.33 > 316.23 > 199.53 > 2.51 > 2511.89 > 3981.07 > 630.96 > 3.16 > 2.00 > 3981.07 > 398.11 > 3162.28 > 6309.57 > 3981.07 > 251.19 > 158.49 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 6309.57 > 1000.00 > 2511.89 > 3162.28 > 3981.07 > 1995.26 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 501.19 > 1584.89 > 1258.93 > 199.53 > 3.16 > 6.31 > 2.00 > 3162.28 > 158.49 > 1584.89 > 6309.57 > 3162.28 > 2511.89 > 1.00 > 3981.07 > 31.62 > 5.01 > 6309.57 > 6309.57 > 2511.89 > 398.11 > 79.43 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904487 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 M END > 880 > 103904487 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 302.35 > 1.7 > 4 > 3 > 100.86 > 0.07 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 100.00 > 794.33 > 5011.87 > 2511.89 > 6309.57 > 1995.26 > 79.43 > 199.53 > 5011.87 > 2511.89 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 1258.93 > 3162.28 > 7943.28 > 1258.93 > 1584.89 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 63095.73 > 1584.89 > 7943.28 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 199.53 > 1000.00 > 630.96 > 2511.89 > 1584.89 > 398.11 > 7943.28 > 1584.89 > 2511.89 > 3981.07 > 2511.89 > 10000.00 > 1000.00 > 3162.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 630.96 > 2511.89 > 7943.28 > 5011.87 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 1584.89 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 5011.87 $$$$ 103904488 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 891 > 103904488 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 416.22 > 3.67 > 4 > 2 > 85.41 > 0.43 > 630.96 > 2511.89 > 316.23 > 1584.89 > 1584.89 > 1258.93 > 6309.57 > 251.19 > 7.94 > 31.62 > 794.33 > 1995.26 > 1258.93 > 630.96 $$$$ 103904489 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 M END > 893 > 103904489 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 316.38 > 2.04 > 4 > 3 > 100.86 > 0.04 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 501.19 > 1000.00 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 50.12 > 158.49 > 7943.28 > 2511.89 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 3981.07 > 7943.28 > 1995.26 > 1584.89 > 10000.00 > 1995.26 > 398.11 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 199.53 > 1995.26 > 3981.07 > 3981.07 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 3981.07 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 3981.07 > 5011.87 > 1258.93 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 1258.93 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 6309.57 > 630.96 $$$$ 103904490 Marvin 03131108150D 25 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 M END > 895 > 103904490 > 25165086 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 330.39 > 3.88 > 4 > 2 > 85.41 > 0.64 > 7.94 > 1000.00 > 3981.07 > 630.96 > 25.12 > 19.95 > 31.62 > 79.43 > 1995.26 > 10000.00 > 398.11 $$$$ 103904491 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 1 0 0 0 0 11 22 2 0 0 0 0 M END > 896 > 103904491 > 25165278 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 290.32 > 3.51 > 3 > 2 > 80.73 > 0.64 > 158.49 > 501.19 > 10000.00 > 316.23 > 10.00 > 25.12 > 31.62 > 199.53 > 1584.89 > 6309.57 > 1000.00 $$$$ 103904492 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 15 24 1 0 0 0 0 11 24 2 0 0 0 0 M END > 898 > 103904492 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 346.4 > 1.09 > 5 > 2 > 96.97 > 0.44 > 1000.00 > 79.43 > 5011.87 > 6309.57 > 158.49 > 63.10 > 316.23 > 1000.00 > 3981.07 $$$$ 103904493 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 4 13 1 0 0 0 0 8 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 M END > 905 > 103904493 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 253.3 > 1.8 > 4 > 2 > 70.83 > 0.77 > 199.53 > 100.00 > 1258.93 > 100.00 > 5011.87 > 501.19 > 12.59 > 79.43 > 12.59 > 630.96 > 1995.26 > 398.11 > 125.89 $$$$ 103904494 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 10 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 906 > 103904494 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 282.34 > 2.95 > 4 > 2 > 76.81 > 0.7 > 630.96 > 251.19 > 1584.89 > 1258.93 > 10.00 > 125.89 > 15.85 > 1000.00 > 794.33 > 630.96 $$$$ 103904495 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 12 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 907 > 103904495 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 311.38 > 1.82 > 5 > 2 > 80.06 > 0.5 > 6309.57 > 794.33 > 3162.28 > 3162.28 > 79.43 > 251.19 > 12.59 > 3162.28 > 3162.28 > 158.49 $$$$ 103904496 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 10 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 909 > 103904496 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 282.34 > 2.55 > 4 > 2 > 76.82 > 0.9 > 630.96 > 251.19 > 1584.89 > 158.49 > 12.59 > 50.12 > 2.51 > 125.89 > 398.11 > 251.19 $$$$ 103904497 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 M END > 911 > 103904497 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 282.34 > 1.71 > 4 > 2 > 62.83 > 0.7 > 2511.89 > 79.43 > 794.33 > 794.33 > 10.00 > 19.95 > 31.62 > 501.19 > 1995.26 > 10000.00 $$$$ 103904498 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 M END > 917 > 103904498 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 360.43 > 1.3 > 5 > 1 > 88.18 > 0.67 > 398.11 > 125.89 > 5011.87 > 630.96 > 100.00 > 12.59 > 501.19 > 3162.28 > 3162.28 $$$$ 103904499 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 25 30 2 0 0 0 0 30 31 1 0 0 0 0 22 31 2 0 0 0 0 M END > 924 > 103904499 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 409.49 > 4.95 > 5 > 2 > 88.65 > 0.75 > 25.12 > 79.43 > 630.96 > 19.95 > 0.40 > 125.89 > 3162.28 > 10000.00 $$$$ 103904500 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 12 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 932 > 103904500 > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 352.43 > 3.56 > 4 > 3 > 107.02 > 0.21 > 630.96 > 5011.87 > 6309.57 > 6309.57 > 1995.26 > 2511.89 > 501.19 > 2511.89 > 6309.57 > 6309.57 > 630.96 > 6309.57 > 6309.57 > 6309.57 $$$$ 103904501 Marvin 03131108150D 36 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 20 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 28 36 1 0 0 0 0 31 36 2 0 0 0 0 M END > 937 > 103904501 > 10289089 > PubChem > 5 > 140 > c1cncc(c1)c2ccc3[nH]ncc3c2 > 496.99 > 4.9 > 5 > 3 > 107.02 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 3162.28 > 5011.87 > 2511.89 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 1995.26 > 1995.26 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 100.00 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 158.49 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 6309.57 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904502 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 13 20 1 0 0 0 0 6 20 1 0 0 0 0 10 20 2 0 0 0 0 M END > 1020 > 103904502 > 6 > 114 > C1CCN(CC1)c2ncnc3[nH]cc(c4ccccc4)c23 > 267.33 > 3.91 > 3 > 1 > 50.8 > 0.42 > 5011.87 > 12.59 > 316.23 > 6309.57 > 1258.93 > 19.95 > 630.96 > 398.11 > 25.12 > 158.49 > 251.19 > 398.11 > 1584.89 > 630.96 > 630.96 > 794.33 > 398.11 > 501.19 > 79.43 > 31.62 > 3162.28 > 3981.07 > 10000.00 > 1000.00 > 2511.89 > 19.95 > 630.96 > 2511.89 > 630.96 > 1000.00 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 501.19 > 3981.07 > 630.96 > 794.33 > 1584.89 > 1995.26 > 2511.89 > 1000.00 > 7943.28 > 251.19 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 398.11 > 2511.89 > 199.53 > 501.19 > 79.43 > 79.43 > 251.19 > 3981.07 > 39.81 > 50.12 > 1258.93 > 39.81 > 158.49 > 3981.07 > 5011.87 > 6309.57 > 6309.57 > 100.00 > 501.19 > 15.85 > 6309.57 > 398.11 > 794.33 > 6309.57 > 1258.93 > 1995.26 > 199.53 > 794.33 > 1258.93 > 1258.93 > 1995.26 > 501.19 > 1000.00 > 630.96 > 1584.89 > 199.53 > 251.19 > 3981.07 > 316.23 > 398.11 > 630.96 > 7943.28 > 10000.00 > 5011.87 > 158.49 > 158.49 > 10000.00 > 158.49 > 12.59 > 316.23 > 630.96 > 10000.00 > 6309.57 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1258.93 > 1584.89 > 100.00 > 1995.26 > 630.96 > 398.11 > 501.19 > 316.23 > 7943.28 > 501.19 > 1258.93 > 3162.28 > 3981.07 > 1995.26 > 1258.93 > 251.19 > 630.96 $$$$ 103904503 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 14 21 1 0 0 0 0 7 21 1 0 0 0 0 11 21 2 0 0 0 0 M END > 1028 > 103904503 > 22484544 > PubChem > 6 > 114 > C1CCN(CC1)c2ncnc3[nH]cc(c4ccccc4)c23 > 278.35 > 3.68 > 3 > 1 > 44.81 > 0.17 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 1258.93 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 5011.87 > 19.95 > 2511.89 > 316.23 > 5011.87 > 1995.26 > 6309.57 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 5011.87 > 3162.28 > 3162.28 > 1000.00 > 3162.28 > 630.96 > 3981.07 > 6309.57 > 1258.93 > 3162.28 > 501.19 > 79.43 > 63.10 > 1000.00 > 501.19 > 125.89 > 31.62 > 6309.57 > 6309.57 > 2511.89 > 1995.26 > 3981.07 > 3981.07 $$$$ 103904504 Marvin 03131108150D 16 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 3 16 1 0 0 0 0 6 16 2 0 0 0 0 M END > 1029 > 103904504 > 6 > 114 > C1CCN(CC1)c2ncnc3[nH]cc(c4ccccc4)c23 > 238.31 > 0.96 > 5 > 3 > 73.83 > 0.08 > 7943.28 > 316.23 > 2511.89 > 6309.57 > 1258.93 > 1000.00 > 1584.89 > 398.11 > 1258.93 > 794.33 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 3162.28 > 1000.00 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 199.53 > 5011.87 > 10000.00 > 1584.89 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 316.23 > 1584.89 > 10000.00 > 1995.26 > 39.81 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 10000.00 > 1584.89 > 1584.89 > 1000.00 > 630.96 > 1584.89 > 5011.87 > 3981.07 > 1584.89 > 10000.00 > 1258.93 > 3162.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 1995.26 > 7943.28 > 5011.87 > 10000.00 > 6309.57 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 794.33 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 794.33 > 10000.00 > 1584.89 > 630.96 > 6309.57 > 1000.00 > 316.23 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 5011.87 > 630.96 $$$$ 103904505 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 27 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 2 0 0 0 0 23 34 1 0 0 0 0 M END > 1054 > 103904505 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 454.48 > 4.48 > 6 > 2 > 106.95 > 0.5 > 125.89 > 3981.07 > 501.19 > 3981.07 > 63.10 > 1584.89 > 398.11 > 31.62 > 100.00 > 15.85 > 501.19 > 199.53 > 1258.93 > 251.19 > 398.11 > 100.00 > 1995.26 > 199.53 > 125.89 > 1000.00 > 398.11 > 2511.89 > 501.19 > 2511.89 > 1258.93 > 398.11 > 501.19 > 3981.07 > 630.96 > 251.19 > 794.33 > 6309.57 > 1584.89 > 5011.87 > 79.43 > 501.19 > 5011.87 > 63.10 > 501.19 > 1584.89 > 50.12 > 6309.57 > 125.89 > 1258.93 > 1258.93 > 199.53 > 398.11 > 5011.87 > 25.12 > 1995.26 > 3162.28 > 7943.28 > 79.43 > 1258.93 > 6309.57 > 7943.28 > 1258.93 > 1258.93 > 1995.26 > 158.49 > 1258.93 > 2511.89 > 19.95 > 794.33 > 1000.00 > 63.10 > 398.11 > 794.33 > 1258.93 > 1584.89 > 794.33 > 316.23 > 6309.57 > 1.26 > 12.59 > 50.12 > 25.12 > 6.31 > 79.43 > 25.12 > 2511.89 > 100.00 > 251.19 > 3162.28 > 1000.00 > 1000.00 > 316.23 > 501.19 > 3162.28 > 125.89 > 1995.26 > 100.00 > 316.23 > 50.12 > 79.43 > 1584.89 > 39.81 > 15.85 > 630.96 > 1000.00 > 1258.93 > 1995.26 > 10000.00 > 3981.07 > 79.43 > 501.19 > 10000.00 > 251.19 > 1995.26 > 1258.93 > 1000.00 > 5011.87 > 6309.57 > 3162.28 > 3981.07 > 630.96 > 501.19 > 10000.00 > 1584.89 > 7943.28 > 1258.93 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 1995.26 > 199.53 > 501.19 > 7943.28 > 19.95 > 6309.57 > 3981.07 > 251.19 > 398.11 > 12.59 > 630.96 > 3981.07 > 1000.00 $$$$ 103904506 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 M END > 1055 > 103904506 > 25165082 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 215.21 > 1.35 > 3 > 2 > 74.94 > 0.09 > 12589.25 > 6309.57 > 5011.87 > 39810.72 > 1000.00 > 100000.00 > 5011.87 > 3981.07 > 398.11 > 100.00 > 19952.62 > 25118.86 > 39810.72 > 2511.89 > 3162.28 > 19952.62 > 25118.86 > 100000.00 > 7943.28 > 100000.00 > 3981.07 > 19952.62 > 10000.00 > 15848.93 > 39810.72 > 19952.62 > 12589.25 > 79432.82 > 39810.72 > 39810.72 > 39810.72 > 50118.72 > 15848.93 > 31622.78 > 5011.87 > 12589.25 > 12589.25 > 15848.93 > 63095.73 > 50118.72 > 398.11 > 25118.86 > 19952.62 > 15848.93 > 79432.82 > 50118.72 > 63095.73 > 31.62 > 31622.78 > 79432.82 > 100000.00 > 25118.86 > 79432.82 > 316.23 > 19952.62 $$$$ 103904507 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 23 31 1 0 0 0 0 31 32 2 0 0 0 0 21 32 1 0 0 0 0 M END > 1056 > 103904507 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 430.41 > 4.92 > 4 > 2 > 88.49 > 0.28 > 199.53 > 3981.07 > 398.11 > 3162.28 > 125.89 > 2511.89 > 1584.89 > 50.12 > 50.12 > 5.01 > 3981.07 > 3981.07 > 1995.26 > 6309.57 > 251.19 > 3.98 > 2.00 > 2511.89 > 1258.93 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 1258.93 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 1995.26 > 3981.07 > 501.19 > 1000.00 > 2511.89 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 3162.28 > 2511.89 > 1995.26 > 3981.07 > 398.11 > 2511.89 > 3981.07 > 1584.89 > 316.23 > 6309.57 > 1995.26 > 1995.26 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 794.33 > 3162.28 > 10.00 > 2511.89 > 5011.87 > 398.11 > 3162.28 > 3162.28 > 3.16 > 25.12 > 100.00 > 2511.89 > 5011.87 > 199.53 > 794.33 > 1584.89 > 6309.57 > 6309.57 > 630.96 > 3981.07 > 10.00 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904508 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 M END > 1058 > 103904508 > 25165861 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 275.31 > 3.19 > 3 > 1 > 59.39 > 0.25 > 7943.28 > 2511.89 > 316.23 > 39.81 > 3981.07 > 398.11 > 2511.89 > 794.33 > 100.00 > 199.53 > 1000.00 > 316.23 > 1000.00 > 7943.28 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 1258.93 > 125.89 > 158.49 > 7943.28 > 630.96 > 316.23 > 3162.28 > 1584.89 > 7943.28 > 2511.89 > 794.33 > 3981.07 > 3981.07 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 31.62 > 251.19 > 794.33 > 7943.28 > 1584.89 > 7943.28 > 501.19 > 251.19 > 630.96 > 10000.00 > 100.00 > 3981.07 > 1000.00 > 3162.28 > 3981.07 > 50.12 > 5011.87 > 501.19 > 1000.00 > 3981.07 > 10000.00 > 1995.26 > 7943.28 > 3981.07 > 5011.87 > 6309.57 > 10000.00 > 2511.89 > 6309.57 > 1584.89 > 1258.93 > 7943.28 > 3162.28 > 794.33 > 630.96 $$$$ 103904509 Marvin 03131108150D 25 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 M END > 1059 > 103904509 > 25167072 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 332.4 > 3.98 > 4 > 2 > 70.9 > 0.15 > 7943.28 > 12.59 > 2511.89 > 2511.89 > 1258.93 > 31.62 > 5011.87 > 398.11 > 2511.89 > 794.33 > 63.10 > 100.00 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 794.33 > 7943.28 > 251.19 > 3981.07 > 1584.89 > 1584.89 > 1258.93 > 251.19 > 3981.07 > 6309.57 > 5011.87 > 3981.07 > 1995.26 > 10.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 1584.89 > 1258.93 > 5011.87 > 3981.07 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 794.33 > 2511.89 > 1995.26 > 630.96 > 2511.89 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 1584.89 > 501.19 > 1258.93 > 6309.57 > 1995.26 > 501.19 > 794.33 > 251.19 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 1995.26 > 1584.89 > 2511.89 > 5011.87 > 1995.26 > 501.19 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 1584.89 > 316.23 > 398.11 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 794.33 > 10000.00 > 7943.28 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 25.12 > 25.12 > 1584.89 > 1995.26 > 3981.07 > 630.96 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 1258.93 > 630.96 $$$$ 103904510 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 2 0 0 0 0 M END > 1060 > 103904510 > 25167074 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 292.34 > 2.85 > 4 > 2 > 70.9 > 0.18 > 7943.28 > 79.43 > 2511.89 > 6309.57 > 251.19 > 19.95 > 5011.87 > 398.11 > 2511.89 > 794.33 > 19.95 > 39.81 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 316.23 > 5011.87 > 398.11 > 1000.00 > 316.23 > 1584.89 > 1258.93 > 100.00 > 3981.07 > 6309.57 > 3981.07 > 6309.57 > 1995.26 > 31.62 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 501.19 > 1258.93 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 100.00 > 1258.93 > 6309.57 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 199.53 > 125.89 > 251.19 > 5011.87 > 6309.57 > 2511.89 > 6309.57 > 398.11 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 630.96 > 1258.93 > 3162.28 > 1258.93 > 1000.00 > 316.23 > 1995.26 > 158.49 > 1584.89 > 1584.89 > 1000.00 > 158.49 > 50.12 > 3162.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 31.62 > 7943.28 > 3981.07 > 1584.89 > 10000.00 > 7943.28 > 1258.93 > 10000.00 > 1000.00 > 5011.87 > 3981.07 > 3981.07 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 31.62 > 39.81 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 630.96 > 630.96 $$$$ 103904511 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 1061 > 103904511 > 25164676 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 394.43 > 4.51 > 4 > 2 > 88.49 > 0.6 > 3162.28 > 10.00 > 2511.89 > 251.19 > 7.94 > 6.31 > 630.96 > 398.11 > 251.19 > 398.11 > 1995.26 > 158.49 > 79.43 > 1258.93 > 2511.89 > 79.43 > 19.95 > 398.11 > 79.43 > 7943.28 > 2511.89 > 5011.87 > 158.49 > 316.23 > 398.11 > 63.10 > 199.53 > 630.96 > 79.43 > 31.62 > 316.23 > 251.19 > 100.00 > 158.49 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 39.81 > 251.19 > 5011.87 > 3981.07 > 251.19 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 398.11 > 1258.93 > 630.96 > 501.19 > 251.19 > 63.10 > 79.43 > 398.11 > 1995.26 > 398.11 > 1258.93 > 1258.93 > 501.19 > 316.23 > 1584.89 > 0.50 > 12.59 > 15.85 > 7.94 > 7.94 > 7.94 > 31.62 > 2511.89 > 10.00 > 1584.89 > 158.49 > 251.19 > 251.19 > 316.23 > 251.19 > 79.43 > 398.11 > 1995.26 > 100.00 > 630.96 > 10.00 > 1584.89 > 158.49 > 5.01 > 3.16 > 125.89 > 1258.93 > 251.19 > 3981.07 > 1584.89 > 125.89 > 31.62 > 10000.00 > 316.23 > 1995.26 > 2511.89 > 316.23 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 158.49 > 31.62 > 10000.00 > 3162.28 > 794.33 > 1584.89 > 1995.26 > 316.23 > 794.33 > 1584.89 > 1258.93 > 63.10 > 1584.89 > 63.10 > 5011.87 > 125.89 > 1258.93 > 1258.93 > 10.00 > 630.96 $$$$ 103904512 Marvin 03131108150D 24 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 11 21 2 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 24 1 0 0 0 0 M END > 1062 > 103904512 > 25164882 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 315.37 > 4.09 > 3 > 1 > 59.39 > 0.26 > 7943.28 > 2511.89 > 31.62 > 63.10 > 3981.07 > 398.11 > 2511.89 > 794.33 > 15.85 > 1995.26 > 630.96 > 1584.89 > 7943.28 > 2511.89 > 1995.26 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1995.26 > 794.33 > 316.23 > 19.95 > 251.19 > 199.53 > 63.10 > 3162.28 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 2511.89 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 2.51 > 501.19 > 5011.87 > 1584.89 > 251.19 > 31.62 > 1995.26 > 10000.00 > 125.89 > 3981.07 > 316.23 > 6309.57 > 1995.26 > 1995.26 > 39.81 > 1584.89 > 1584.89 > 10000.00 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 3981.07 > 10000.00 > 1000.00 > 6309.57 > 1584.89 > 7943.28 > 316.23 > 630.96 $$$$ 103904513 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 19 27 1 0 0 0 0 16 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 M END > 1064 > 103904513 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 436.51 > 5.78 > 4 > 2 > 88.49 > 0.25 > 7943.28 > 125.89 > 2511.89 > 6309.57 > 501.19 > 63.10 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3.98 > 3.16 > 1584.89 > 794.33 > 7943.28 > 2511.89 > 1584.89 > 630.96 > 630.96 > 794.33 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 63.10 > 3981.07 > 50.12 > 1584.89 > 1258.93 > 316.23 > 5011.87 > 251.19 > 398.11 > 10000.00 > 1995.26 > 6.31 > 3162.28 > 1584.89 > 1000.00 > 3981.07 > 7943.28 > 1584.89 > 3162.28 > 1584.89 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1258.93 > 2511.89 > 1995.26 > 39.81 > 1584.89 > 794.33 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1995.26 > 2511.89 > 1258.93 > 199.53 > 12.59 > 100.00 > 1584.89 > 1258.93 > 1258.93 > 501.19 > 3162.28 > 5011.87 > 10000.00 > 251.19 > 5011.87 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 501.19 > 794.33 > 1258.93 > 6309.57 > 79.43 > 1000.00 > 1995.26 > 398.11 > 1584.89 > 1584.89 > 199.53 > 794.33 > 1000.00 > 3162.28 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 2511.89 > 5011.87 > 1584.89 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 3162.28 > 3162.28 > 3981.07 > 5011.87 > 1258.93 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 100.00 > 50.12 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 630.96 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 316.23 > 1258.93 > 1258.93 > 398.11 > 630.96 $$$$ 103904514 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 20 31 1 0 0 0 0 M END > 1067 > 103904514 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 412.42 > 4.72 > 4 > 2 > 88.49 > 0.46 > 100.00 > 1258.93 > 125.89 > 6309.57 > 15.85 > 2511.89 > 251.19 > 50.12 > 31.62 > 1584.89 > 398.11 > 501.19 > 398.11 > 1995.26 > 199.53 > 2511.89 > 3981.07 > 2511.89 > 316.23 > 501.19 > 794.33 > 199.53 > 10000.00 > 2511.89 > 5011.87 > 199.53 > 1000.00 > 2511.89 > 100.00 > 1258.93 > 794.33 > 199.53 > 158.49 > 1258.93 > 794.33 > 316.23 > 125.89 > 2511.89 > 158.49 > 3162.28 > 1584.89 > 3162.28 > 100.00 > 794.33 > 1584.89 > 3981.07 > 251.19 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1000.00 > 1258.93 > 1258.93 > 1995.26 > 1258.93 > 1000.00 > 100.00 > 199.53 > 1584.89 > 2511.89 > 1584.89 > 1258.93 > 501.19 > 501.19 > 6309.57 > 0.63 > 25.12 > 19.95 > 12.59 > 3.98 > 19.95 > 31.62 > 251.19 > 6309.57 > 79.43 > 501.19 > 3981.07 > 794.33 > 1258.93 > 1584.89 > 3162.28 > 501.19 > 316.23 > 1584.89 > 316.23 > 316.23 > 794.33 > 79.43 > 1584.89 > 501.19 > 10.00 > 6.31 > 125.89 > 501.19 > 1995.26 > 316.23 > 10000.00 > 5011.87 > 501.19 > 398.11 > 10000.00 > 794.33 > 3162.28 > 2511.89 > 1258.93 > 3981.07 > 1995.26 > 3162.28 > 3981.07 > 199.53 > 125.89 > 7943.28 > 1000.00 > 6309.57 > 1584.89 > 1995.26 > 158.49 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 12.59 > 630.96 $$$$ 103904515 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 2 0 0 0 0 M END > 1070 > 103904515 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 374.44 > 3.62 > 4 > 1 > 79.7 > 0.16 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 199.53 > 5011.87 > 398.11 > 2511.89 > 794.33 > 39.81 > 15.85 > 1995.26 > 1584.89 > 1258.93 > 7943.28 > 2511.89 > 3981.07 > 1995.26 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 5011.87 > 316.23 > 251.19 > 10000.00 > 12.59 > 1584.89 > 316.23 > 1995.26 > 125.89 > 100.00 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 5011.87 > 7943.28 > 251.19 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 31.62 > 630.96 > 3981.07 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 31.62 > 501.19 > 100.00 > 1584.89 > 6309.57 > 3162.28 > 1584.89 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 3981.07 > 5011.87 > 251.19 > 1995.26 > 2511.89 > 3162.28 > 158.49 > 199.53 > 1995.26 > 3162.28 > 1584.89 > 1584.89 > 100.00 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3162.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 79.43 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 7943.28 > 630.96 $$$$ 103904516 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 2 0 0 0 0 M END > 1071 > 103904516 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 390.44 > 2.76 > 5 > 1 > 88.93 > 0.13 > 7943.28 > 3981.07 > 2511.89 > 6309.57 > 1258.93 > 125.89 > 5011.87 > 398.11 > 2511.89 > 794.33 > 125.89 > 100.00 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3162.28 > 501.19 > 316.23 > 10000.00 > 50.12 > 1584.89 > 125.89 > 1995.26 > 794.33 > 316.23 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 1000.00 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 31.62 > 1584.89 > 3981.07 > 1258.93 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 158.49 > 1258.93 > 630.96 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 2511.89 > 10000.00 > 794.33 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 1000.00 > 1258.93 > 7943.28 > 10000.00 > 100.00 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 501.19 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 1995.26 > 630.96 $$$$ 103904517 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 M END > 1073 > 103904517 > 25164884 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 283.33 > 2.02 > 4 > 1 > 68.62 > 0.09 > 7943.28 > 630.96 > 2511.89 > 6309.57 > 630.96 > 398.11 > 5011.87 > 398.11 > 2511.89 > 794.33 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 1000.00 > 7943.28 > 5011.87 > 1584.89 > 10000.00 > 1995.26 > 31.62 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 125.89 > 1995.26 > 1584.89 > 316.23 > 100.00 > 158.49 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3162.28 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 2511.89 > 3162.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904518 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 18 26 2 0 0 0 0 M END > 1074 > 103904518 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 346.39 > 2.89 > 4 > 1 > 79.7 > 0.15 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 1258.93 > 1584.89 > 5011.87 > 398.11 > 2511.89 > 794.33 > 316.23 > 199.53 > 1995.26 > 1584.89 > 1000.00 > 7943.28 > 2511.89 > 10000.00 > 630.96 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 630.96 > 316.23 > 5011.87 > 10.00 > 1584.89 > 1258.93 > 199.53 > 2511.89 > 501.19 > 158.49 > 10000.00 > 1995.26 > 501.19 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 39.81 > 1995.26 > 1000.00 > 1258.93 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 199.53 > 630.96 > 199.53 > 1584.89 > 6309.57 > 5011.87 > 6309.57 > 3162.28 > 1995.26 > 10000.00 > 501.19 > 7943.28 > 5011.87 > 6309.57 > 3981.07 > 5011.87 > 794.33 > 1584.89 > 3981.07 > 6309.57 > 251.19 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 630.96 > 6309.57 > 2511.89 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 10000.00 > 1584.89 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 501.19 > 630.96 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 630.96 $$$$ 103904519 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 18 26 1 0 0 0 0 26 27 2 0 0 0 0 16 27 1 0 0 0 0 M END > 1078 > 103904519 > 25164472 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 360.41 > 3.97 > 4 > 2 > 88.49 > 0.2 > 12.59 > 158.49 > 39.81 > 7943.28 > 63.10 > 2511.89 > 1995.26 > 125.89 > 19.95 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2.51 > 1258.93 > 630.96 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 5011.87 > 10000.00 > 3162.28 > 158.49 > 10000.00 > 2511.89 > 5011.87 > 3981.07 > 630.96 > 794.33 > 6309.57 > 2511.89 > 1584.89 > 1584.89 > 1258.93 > 7943.28 > 7943.28 > 2511.89 > 501.19 > 10000.00 > 10.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 6309.57 > 1000.00 > 1258.93 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 10000.00 > 63.10 > 3.16 > 1584.89 > 19.95 > 158.49 > 5011.87 > 10000.00 > 12.59 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 3162.28 > 2511.89 > 3162.28 > 1995.26 > 5011.87 > 1995.26 > 1584.89 > 1258.93 > 3.98 > 316.23 > 1995.26 > 316.23 > 1995.26 > 3162.28 > 10000.00 > 3162.28 > 10000.00 > 10000.00 > 2511.89 > 10000.00 > 7943.28 > 3981.07 > 79.43 > 79.43 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 6309.57 > 1584.89 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 3981.07 > 1258.93 > 6.31 > 630.96 $$$$ 103904520 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 M END > 1085 > 103904520 > 25167075 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 292.36 > 3.33 > 3 > 2 > 53.6 > 0.09 > 7943.28 > 316.23 > 2511.89 > 6309.57 > 1258.93 > 199.53 > 5011.87 > 1995.26 > 501.19 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 3162.28 > 2511.89 > 7943.28 > 6309.57 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3162.28 > 6309.57 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 1258.93 > 398.11 > 7943.28 > 6309.57 > 1584.89 > 5011.87 > 1995.26 > 79.43 > 1995.26 > 1584.89 > 7943.28 > 3162.28 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 794.33 > 2511.89 > 6309.57 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 6309.57 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 794.33 > 6309.57 > 3981.07 > 5011.87 > 3162.28 > 7943.28 > 7943.28 > 3981.07 > 1995.26 > 501.19 > 1995.26 > 251.19 > 1584.89 > 1584.89 > 7943.28 > 5011.87 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904521 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 M END > 1086 > 103904521 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 383.42 > 5.48 > 3 > 1 > 59.39 > 0.97 > 199.53 > 12.59 > 125.89 > 199.53 > 316.23 > 50.12 > 19.95 > 199.53 > 19.95 > 199.53 > 398.11 > 251.19 > 79.43 > 251.19 > 6.31 > 251.19 > 2.51 > 31.62 > 501.19 > 251.19 > 0.40 > 158.49 > 630.96 > 158.49 > 158.49 > 79.43 > 251.19 > 1258.93 > 158.49 $$$$ 103904522 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 27 32 2 0 0 0 0 25 33 1 0 0 0 0 33 34 2 0 0 0 0 23 34 1 0 0 0 0 M END > 1087 > 103904522 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 454.48 > 4.48 > 6 > 2 > 106.95 > 0.44 > 398.11 > 31.62 > 1584.89 > 31.62 > 3981.07 > 15.85 > 158.49 > 1258.93 > 12.59 > 39.81 > 3162.28 > 5011.87 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3981.07 > 3981.07 > 630.96 > 2511.89 > 2.51 > 5011.87 > 794.33 > 3162.28 > 1584.89 > 0.40 > 251.19 > 100.00 > 2511.89 > 5011.87 > 31.62 > 3981.07 > 1584.89 > 158.49 $$$$ 103904523 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 23 31 1 0 0 0 0 31 32 2 0 0 0 0 21 32 1 0 0 0 0 M END > 1089 > 103904523 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 424.45 > 4.49 > 5 > 2 > 97.72 > 0.45 > 125.89 > 3981.07 > 1584.89 > 31.62 > 1258.93 > 12.59 > 31.62 > 199.53 > 6.31 > 794.33 > 5011.87 > 1584.89 > 1000.00 > 794.33 > 3981.07 > 3162.28 > 3981.07 > 100.00 > 2511.89 > 1584.89 > 316.23 > 3162.28 > 1995.26 > 0.79 > 39.81 > 31.62 > 6309.57 > 1995.26 > 5011.87 > 39.81 > 1258.93 > 1584.89 > 63.10 $$$$ 103904524 Marvin 03131108150D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 2 0 0 0 0 M END > 1091 > 103904524 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 312.32 > 1.53 > 4 > 2 > 95.25 > 0.02 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 2511.89 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 19.95 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904525 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 M END > 1092 > 103904525 > 25164675 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 275.3 > 3.72 > 2 > 1 > 54.71 > 0.13 > 7943.28 > 2511.89 > 251.19 > 79.43 > 2511.89 > 398.11 > 1995.26 > 794.33 > 794.33 > 1000.00 > 1000.00 > 316.23 > 1584.89 > 2511.89 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 316.23 > 199.53 > 7943.28 > 1995.26 > 501.19 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 39.81 > 1584.89 > 3981.07 > 7943.28 > 1584.89 > 7943.28 > 1258.93 > 794.33 > 10000.00 > 10000.00 > 1258.93 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 50.12 > 1995.26 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 2511.89 > 630.96 $$$$ 103904526 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 M END > 1093 > 103904526 > 25165085 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 275.31 > 3.21 > 3 > 1 > 59.39 > 0.15 > 7943.28 > 2511.89 > 398.11 > 125.89 > 5011.87 > 398.11 > 2511.89 > 794.33 > 316.23 > 1995.26 > 794.33 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 2511.89 > 1584.89 > 63.10 > 3981.07 > 398.11 > 1258.93 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 39.81 > 2511.89 > 7943.28 > 1584.89 > 6309.57 > 63.10 > 630.96 > 5011.87 > 10000.00 > 316.23 > 3981.07 > 3981.07 > 7943.28 > 10000.00 > 1995.26 > 630.96 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 2511.89 > 630.96 $$$$ 103904527 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 1095 > 103904527 > 16661285 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 288.3 > 2.84 > 3 > 2 > 70.14 > 0.15 > 7943.28 > 251.19 > 2511.89 > 6309.57 > 50.12 > 15.85 > 3981.07 > 398.11 > 2511.89 > 794.33 > 19.95 > 39.81 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 630.96 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 794.33 > 794.33 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 794.33 > 1584.89 > 1584.89 > 10000.00 > 1995.26 > 63.10 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 1000.00 > 1995.26 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 3162.28 > 5.01 > 398.11 > 1584.89 > 3981.07 > 1995.26 > 1584.89 > 158.49 > 5011.87 > 10000.00 > 794.33 > 3981.07 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 1258.93 > 1995.26 > 1995.26 > 1995.26 > 398.11 > 1000.00 > 1584.89 > 3162.28 > 25.12 > 1584.89 > 10000.00 > 3981.07 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 630.96 > 10000.00 > 316.23 > 3162.28 > 3981.07 > 2511.89 > 2511.89 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 1258.93 > 1258.93 > 3162.28 > 630.96 $$$$ 103904528 Marvin 03131108150D 18 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 M END > 1096 > 103904528 > 25167280 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 235.24 > 1.78 > 3 > 1 > 58.87 > 0.08 > 7943.28 > 125.89 > 2511.89 > 5011.87 > 1000.00 > 31.62 > 5011.87 > 398.11 > 2511.89 > 794.33 > 100.00 > 63.10 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 5011.87 > 1584.89 > 5011.87 > 794.33 > 1584.89 > 1584.89 > 1258.93 > 1000.00 > 6309.57 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 12.59 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 316.23 > 1258.93 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 398.11 > 1258.93 > 1584.89 > 5011.87 > 1000.00 > 1584.89 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 1995.26 > 1995.26 > 1000.00 > 1584.89 > 1584.89 > 1584.89 > 630.96 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 1000.00 > 10000.00 > 398.11 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1584.89 > 630.96 $$$$ 103904529 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 19 27 1 0 0 0 0 27 28 2 0 0 0 0 17 28 1 0 0 0 0 M END > 1097 > 103904529 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 375.43 > 2.85 > 5 > 2 > 91.73 > 0.09 > 3162.28 > 7943.28 > 630.96 > 2511.89 > 6309.57 > 1000.00 > 158.49 > 5011.87 > 398.11 > 2511.89 > 794.33 > 6.31 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1258.93 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 1584.89 > 1258.93 > 5011.87 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 79.43 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 10000.00 > 251.19 > 25.12 > 2511.89 > 31.62 > 1258.93 > 7943.28 > 10000.00 > 158.49 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 100.00 > 3162.28 > 5011.87 > 3162.28 > 5011.87 > 7943.28 > 10000.00 > 3981.07 > 10000.00 > 10000.00 > 5011.87 > 10000.00 > 7943.28 > 3981.07 > 1995.26 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 398.11 > 3981.07 > 1258.93 > 100.00 > 630.96 $$$$ 103904530 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 2 23 2 0 0 0 0 M END > 1099 > 103904530 > 25166655 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 303.36 > 4.16 > 3 > 1 > 59.39 > 0.11 > 7943.28 > 2511.89 > 1258.93 > 125.89 > 5011.87 > 398.11 > 1258.93 > 794.33 > 7943.28 > 501.19 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 100.00 > 125.89 > 7943.28 > 6309.57 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 39.81 > 3162.28 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 794.33 > 5011.87 > 10000.00 > 10000.00 > 630.96 > 3981.07 > 7943.28 > 5011.87 > 10000.00 > 15.85 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904531 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 M END > 1100 > 103904531 > 25165081 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 282.34 > 2.94 > 3 > 1 > 57.95 > 0.09 > 7943.28 > 2511.89 > 794.33 > 630.96 > 5011.87 > 2511.89 > 1995.26 > 7943.28 > 2511.89 > 794.33 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 2511.89 > 630.96 > 6309.57 > 6309.57 > 2511.89 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 199.53 > 5011.87 > 7943.28 > 10000.00 > 1000.00 > 1258.93 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 3162.28 $$$$ 103904532 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 20 29 2 0 0 0 0 M END > 1106 > 103904532 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 379.46 > 5.77 > 3 > 1 > 59.39 > 0.8 > 12.59 > 158.49 > 251.19 > 3.98 > 7.94 > 2.51 > 3.98 > 2511.89 > 10000.00 > 158.49 $$$$ 103904533 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > 1107 > 103904533 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 419.44 > 4.39 > 5 > 2 > 112.28 > 0.52 > 25.12 > 2511.89 > 199.53 > 39.81 > 251.19 > 125.89 > 31.62 > 316.23 > 3981.07 > 2511.89 > 5011.87 > 251.19 > 3981.07 > 3981.07 > 3981.07 > 1.58 > 50.12 > 1.26 > 3981.07 > 125.89 > 3162.28 > 3162.28 > 3.16 > 12.59 > 63.10 > 2511.89 > 3981.07 > 15.85 > 1995.26 > 1584.89 > 5.01 $$$$ 103904534 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 13 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > 1108 > 103904534 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 419.44 > 4.39 > 5 > 2 > 112.28 > 0.5 > 100.00 > 2511.89 > 79.43 > 79.43 > 1258.93 > 158.49 > 31.62 > 501.19 > 3.98 > 5011.87 > 2511.89 > 5011.87 > 794.33 > 6309.57 > 3981.07 > 3981.07 > 316.23 > 50.12 > 3.98 > 3162.28 > 158.49 > 3162.28 > 3162.28 > 1.26 > 31.62 > 50.12 > 1584.89 > 5011.87 > 125.89 > 1584.89 > 1584.89 > 12.59 $$$$ 103904535 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 20 31 1 0 0 0 0 M END > 1109 > 103904535 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 412.42 > 4.72 > 4 > 2 > 88.49 > 0.6 > 25.12 > 1995.26 > 125.89 > 25.12 > 158.49 > 50.12 > 12.59 > 79.43 > 1000.00 > 1995.26 > 1258.93 > 158.49 > 630.96 > 1995.26 > 1584.89 > 12.59 > 50.12 > 2511.89 > 50.12 > 3162.28 > 3162.28 > 0.79 > 12.59 > 25.12 > 2511.89 > 794.33 > 12.59 > 630.96 > 1584.89 > 6.31 $$$$ 103904536 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 9 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 2 0 0 0 0 M END > 1110 > 103904536 > 25167277 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 306.37 > 3.45 > 4 > 2 > 70.9 > 0.7 > 15.85 > 1584.89 > 501.19 > 1000.00 > 3.98 > 63.10 > 10.00 > 398.11 > 100.00 > 10000.00 $$$$ 103904537 Marvin 03131108150D 27 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 19 26 1 0 0 0 0 16 26 2 0 0 0 0 26 27 1 0 0 0 0 13 27 2 0 0 0 0 M END > 1111 > 103904537 > 25164272 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 351.4 > 5.13 > 3 > 1 > 59.39 > 0.91 > 19.95 > 39.81 > 251.19 > 3981.07 > 3.98 > 63.10 > 7.94 > 100.00 > 31.62 > 630.96 > 199.53 $$$$ 103904538 Marvin 03131108150D 27 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 11 21 2 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 1112 > 103904538 > 25165084 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 351.4 > 5 > 3 > 1 > 59.39 > 0.7 > 10.00 > 794.33 > 3162.28 > 31.62 > 5.01 > 0.63 > 63.10 > 1000.00 > 10000.00 > 39.81 $$$$ 103904539 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 23 31 1 0 0 0 0 31 32 2 0 0 0 0 21 32 1 0 0 0 0 M END > 1114 > 103904539 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 424.45 > 4.49 > 5 > 2 > 97.72 > 0.7 > 5.01 > 79.43 > 501.19 > 7943.28 > 3.98 > 7943.28 > 3.98 > 251.19 > 19.95 > 10000.00 $$$$ 103904540 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 20 31 1 0 0 0 0 M END > 1116 > 103904540 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 428.87 > 5.17 > 4 > 2 > 88.49 > 0.47 > 158.49 > 3981.07 > 630.96 > 100.00 > 3162.28 > 251.19 > 39.81 > 1000.00 > 3.98 > 5011.87 > 2511.89 > 5011.87 > 794.33 > 6309.57 > 3981.07 > 3981.07 > 316.23 > 50.12 > 7.94 > 5011.87 > 398.11 > 3162.28 > 3162.28 > 0.79 > 79.43 > 125.89 > 2511.89 > 5011.87 > 158.49 > 2511.89 > 1584.89 > 25.12 $$$$ 103904541 Marvin 03131108150D 33 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 20 31 1 0 0 0 0 19 32 1 0 0 0 0 16 32 2 0 0 0 0 32 33 1 0 0 0 0 13 33 2 0 0 0 0 M END > 1117 > 103904541 > 25164271 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 432.48 > 5.33 > 5 > 1 > 90.1 > 0.75 > 100.00 > 398.11 > 7943.28 > 125.89 > 50.12 > 5.01 > 15.85 > 3981.07 $$$$ 103904542 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 20 31 1 0 0 0 0 M END > 1120 > 103904542 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 428.87 > 5.17 > 4 > 2 > 88.49 > 0.42 > 100.00 > 3981.07 > 251.19 > 251.19 > 2511.89 > 251.19 > 100.00 > 316.23 > 5011.87 > 2511.89 > 2511.89 > 1584.89 > 5011.87 > 3162.28 > 3981.07 > 6.31 > 50.12 > 3981.07 > 50.12 > 3162.28 > 3162.28 > 1.26 > 19.95 > 79.43 > 10000.00 > 2511.89 > 5011.87 > 79.43 > 1995.26 > 1584.89 > 19.95 $$$$ 103904543 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 2 0 0 0 0 M END > 1122 > 103904543 > 25164677 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 227.26 > 3.14 > 2 > 1 > 54.71 > 0.09 > 7943.28 > 2511.89 > 100.00 > 251.19 > 5011.87 > 2511.89 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 501.19 > 7943.28 > 2511.89 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 79.43 > 3981.07 > 7943.28 > 1584.89 > 10000.00 > 630.96 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 398.11 $$$$ 103904544 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 2 0 0 0 0 24 32 1 0 0 0 0 32 33 2 0 0 0 0 22 33 1 0 0 0 0 M END > 1123 > 103904544 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 437.5 > 4.67 > 5 > 2 > 91.73 > 0.69 > 100.00 > 3981.07 > 199.53 > 79.43 > 1584.89 > 39.81 > 31.62 > 15.85 > 501.19 > 39.81 > 158.49 > 100.00 > 5011.87 > 398.11 > 3981.07 > 12.59 > 50.12 > 3.98 > 501.19 > 39.81 > 1000.00 > 3162.28 > 0.32 > 50.12 > 12.59 > 794.33 > 79.43 > 1258.93 > 7.94 > 125.89 > 1584.89 > 31.62 $$$$ 103904545 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 1 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 1124 > 103904545 > 25167078 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 306.38 > 3.34 > 3 > 2 > 53.6 > 0.04 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 1258.93 > 1584.89 > 5011.87 > 2511.89 > 630.96 > 3981.07 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 1000.00 > 10000.00 > 50.12 > 1584.89 > 1258.93 > 630.96 > 6309.57 > 3981.07 > 1995.26 > 10000.00 > 1995.26 > 251.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 125.89 > 6309.57 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 6309.57 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 1995.26 > 6309.57 > 3981.07 > 5011.87 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 199.53 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904546 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 2 0 0 0 0 8 24 2 0 0 0 0 24 25 1 0 0 0 0 5 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > 1127 > 103904546 > 25166868 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 411.3 > 5.07 > 3 > 1 > 59.39 > 0.04 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 316.23 > 5011.87 > 398.11 > 2511.89 > 794.33 > 5011.87 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 5011.87 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 251.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 199.53 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 794.33 > 3162.28 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3.98 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904547 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 20 31 1 0 0 0 0 M END > 1128 > 103904547 > 25164470 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 415.49 > 3.6 > 6 > 1 > 94.86 > 0.04 > 7943.28 > 3981.07 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 398.11 > 2511.89 > 794.33 > 794.33 > 31.62 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 251.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 2511.89 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 316.23 > 251.19 > 630.96 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 5011.87 > 630.96 $$$$ 103904548 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 M END > 1130 > 103904548 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 339.35 > 1.19 > 4 > 2 > 118.1 > 0.02 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 398.11 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 3162.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 316.23 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904549 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 2 0 0 0 0 M END > 1132 > 103904549 > 25164885 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 296.32 > 2.5 > 3 > 1 > 75.02 > 0.03 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 10000.00 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 794.33 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 501.19 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904550 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 11 20 1 0 0 0 0 8 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 2 0 0 0 0 M END > 1134 > 103904550 > 25165481 > PubChem > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 391.44 > 3.36 > 4 > 1 > 58.97 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 398.11 > 3162.28 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 39.81 > 251.19 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 7943.28 > 125.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904551 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 19 27 1 0 0 0 0 27 28 2 0 0 0 0 17 28 1 0 0 0 0 M END > 1136 > 103904551 > 7 > 84 > O=C(Nc1n[nH]c2ccc(cc12)c3cn(Cc4ccccc4)nn3)c5ccccc5 > 375.43 > 2.85 > 5 > 2 > 91.73 > 0 > 3162.28 > 1000.00 $$$$ 103904552 Marvin 03131108150D 24 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 1138 > 103904552 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 318.37 > 2.48 > 3 > 2 > 62.22 > 0.1 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 398.11 > 2511.89 > 794.33 > 316.23 > 158.49 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 2511.89 > 10000.00 > 1584.89 > 25.12 > 10000.00 > 1.26 > 1584.89 > 1258.93 > 50.12 > 1584.89 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 398.11 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 1995.26 > 3981.07 > 5011.87 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 2.51 > 1584.89 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 5011.87 > 1258.93 > 3162.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 5011.87 > 10000.00 > 251.19 > 7943.28 > 10000.00 > 1995.26 > 3981.07 > 5011.87 > 251.19 > 501.19 > 6309.57 > 10000.00 > 125.89 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 15.85 > 31.62 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 6309.57 > 630.96 $$$$ 103904553 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 19 26 2 0 0 0 0 M END > 1139 > 103904553 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 387.26 > 3.81 > 3 > 2 > 62.22 > 0.08 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 794.33 > 1000.00 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 199.53 > 10000.00 > 125.89 > 1584.89 > 251.19 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 79.43 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 3162.28 > 6309.57 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 25.12 > 3981.07 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 10000.00 > 1584.89 > 3981.07 > 5011.87 > 501.19 > 1995.26 > 7943.28 > 10000.00 > 158.49 > 1000.00 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 1995.26 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 125.89 > 158.49 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904554 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 1140 > 103904554 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 317.38 > 2.19 > 3 > 2 > 68.01 > 0.2 > 3981.07 > 3981.07 > 158.49 > 6309.57 > 2511.89 > 2511.89 > 5011.87 > 3162.28 > 630.96 > 1584.89 > 3981.07 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 398.11 > 199.53 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 5011.87 > 3981.07 > 1995.26 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 1995.26 > 3981.07 > 501.19 > 1995.26 > 63.10 > 3981.07 > 3162.28 > 3.98 > 794.33 > 3981.07 > 1584.89 > 7943.28 > 3162.28 > 2511.89 > 125.89 > 2511.89 > 7943.28 > 3981.07 > 7943.28 > 100.00 > 251.19 > 398.11 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 3.16 > 316.23 > 5011.87 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 2511.89 > 3162.28 > 251.19 > 1258.93 > 199.53 > 630.96 > 6309.57 > 2511.89 > 6309.57 > 3162.28 > 1258.93 > 10000.00 > 125.89 > 1584.89 > 3981.07 > 251.19 > 3981.07 > 5011.87 > 50.12 > 15.85 > 1000.00 > 1258.93 > 7.94 > 79.43 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 398.11 > 6309.57 > 794.33 > 1995.26 > 398.11 > 794.33 > 6309.57 > 5011.87 > 2511.89 > 2511.89 > 10000.00 > 1584.89 > 2511.89 > 7943.28 > 1000.00 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 3162.28 > 794.33 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1.26 > 3.16 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 3981.07 > 2511.89 > 3981.07 > 1258.93 > 1584.89 > 3981.07 > 3981.07 $$$$ 103904555 Marvin 03131108150D 24 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 1141 > 103904555 > 25211196 > PubChem > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 317.38 > 2.19 > 3 > 2 > 68.01 > 0.17 > 7943.28 > 1584.89 > 2511.89 > 6309.57 > 1258.93 > 1000.00 > 5011.87 > 398.11 > 2511.89 > 794.33 > 251.19 > 63.10 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 3981.07 > 316.23 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3981.07 > 158.49 > 2511.89 > 1584.89 > 1258.93 > 6.31 > 501.19 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 125.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 79.43 > 398.11 > 316.23 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 794.33 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 3162.28 > 6309.57 > 398.11 > 1258.93 > 501.19 > 501.19 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 5011.87 > 10000.00 > 251.19 > 2511.89 > 3981.07 > 79.43 > 3981.07 > 5011.87 > 50.12 > 15.85 > 1995.26 > 7943.28 > 7.94 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 1584.89 > 6309.57 > 1000.00 > 6309.57 > 1000.00 > 2511.89 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1.00 > 2.51 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 1584.89 > 630.96 $$$$ 103904556 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 1143 > 103904556 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 347.41 > 2.17 > 4 > 2 > 77.24 > 0.17 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 5011.87 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1584.89 > 79.43 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 251.19 > 5.01 > 1584.89 > 1258.93 > 7.94 > 316.23 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 316.23 > 3162.28 > 1584.89 > 3981.07 > 7943.28 > 199.53 > 316.23 > 630.96 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 5.01 > 251.19 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 316.23 > 1258.93 > 2511.89 > 398.11 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 1995.26 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 100.00 > 3981.07 > 5011.87 > 39.81 > 25.12 > 501.19 > 10000.00 > 25.12 > 25.12 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 2.51 > 3.98 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 6309.57 > 630.96 $$$$ 103904557 Marvin 03131108150D 26 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 1144 > 103904557 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 346.42 > 3.84 > 3 > 1 > 51.22 > 0.13 > 5011.87 > 3981.07 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 398.11 > 2511.89 > 794.33 > 501.19 > 251.19 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 2511.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 25.12 > 10000.00 > 39.81 > 1258.93 > 19.95 > 398.11 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 630.96 > 1258.93 > 1995.26 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 199.53 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 1995.26 > 1258.93 > 1995.26 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 630.96 > 10000.00 > 251.19 > 10000.00 > 5011.87 > 3981.07 > 5011.87 > 79.43 > 39.81 > 794.33 > 10000.00 > 199.53 > 398.11 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 1584.89 > 6309.57 > 1258.93 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1000.00 > 50.12 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 7943.28 > 630.96 $$$$ 103904558 Marvin 03131108150D 26 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 1146 > 103904558 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 350.39 > 3.56 > 3 > 1 > 51.22 > 0.12 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 501.19 > 125.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 50.12 > 10000.00 > 125.89 > 1258.93 > 15.85 > 794.33 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 1584.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 1258.93 > 1258.93 > 3981.07 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 316.23 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 1584.89 > 1258.93 > 1995.26 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 2511.89 > 10000.00 > 794.33 > 10000.00 > 1995.26 > 3981.07 > 5011.87 > 398.11 > 125.89 > 1584.89 > 10000.00 > 501.19 > 501.19 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 3162.28 > 6309.57 > 501.19 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 199.53 > 630.96 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 6309.57 > 630.96 $$$$ 103904559 Marvin 03131108150D 26 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 1147 > 103904559 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 346.42 > 3.84 > 3 > 1 > 51.22 > 0.1 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 251.19 > 100.00 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 79.43 > 10000.00 > 63.10 > 1258.93 > 25.12 > 3981.07 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 1995.26 > 3981.07 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 1995.26 > 1258.93 > 3981.07 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 630.96 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 125.89 > 125.89 > 7943.28 > 10000.00 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 398.11 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 63.10 > 79.43 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904560 Marvin 03131108150D 26 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 1148 > 103904560 > 44252434 > PubChem > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 361.46 > 3.29 > 4 > 2 > 58.04 > 0.1 > 7943.28 > 3981.07 > 2511.89 > 6309.57 > 1258.93 > 79.43 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3162.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 3981.07 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 5011.87 > 1584.89 > 125.89 > 10000.00 > 316.23 > 1258.93 > 19.95 > 1000.00 > 1584.89 > 1584.89 > 10000.00 > 1995.26 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 398.11 > 630.96 > 1584.89 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 1000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 3981.07 > 1258.93 > 1995.26 > 1584.89 > 1000.00 > 2511.89 > 1584.89 > 1000.00 > 630.96 > 10000.00 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 5011.87 > 125.89 > 794.33 > 501.19 > 10000.00 > 1995.26 > 794.33 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 398.11 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 2511.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904561 Marvin 03131108150D 30 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 1151 > 103904561 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 404.5 > 2.39 > 5 > 3 > 89.27 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 3981.07 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3981.07 > 1258.93 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 79.43 > 10000.00 > 125.89 > 1258.93 > 39.81 > 5011.87 > 6309.57 > 10000.00 > 1995.26 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 1584.89 > 3981.07 > 3162.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 398.11 > 5011.87 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 1000.00 > 1258.93 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 316.23 > 100.00 > 794.33 > 10000.00 > 1258.93 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 19.95 > 19.95 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904562 Marvin 03131108150D 23 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 1152 > 103904562 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 302.37 > 3.37 > 2 > 1 > 41.99 > 0.13 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 158.49 > 316.23 > 794.33 > 398.11 > 158.49 > 6309.57 > 2511.89 > 7943.28 > 6309.57 > 1584.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 39.81 > 10000.00 > 2.51 > 1584.89 > 39.81 > 5011.87 > 1995.26 > 1584.89 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 6.31 > 1995.26 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 5011.87 > 1258.93 > 3981.07 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 398.11 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 316.23 > 398.11 > 7943.28 > 10000.00 > 100.00 > 1258.93 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 39.81 > 50.12 > 1584.89 > 1995.26 > 1995.26 > 501.19 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904563 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 1153 > 103904563 > 11196984 > PubChem > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 288.34 > 2.99 > 2 > 1 > 41.99 > 0.08 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 3981.07 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1258.93 > 199.53 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 100.00 > 10000.00 > 7.94 > 1584.89 > 158.49 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 19.95 > 3162.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 2511.89 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 1258.93 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 158.49 > 1258.93 > 3162.28 > 10000.00 > 316.23 > 2511.89 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 100.00 > 501.19 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904564 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 1 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 1154 > 103904564 > 44237411 > PubChem > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 317.41 > 3.74 > 3 > 1 > 37.81 > 0.09 > 7943.28 > 251.19 > 2511.89 > 6309.57 > 1258.93 > 6.31 > 5011.87 > 398.11 > 1258.93 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 199.53 > 10000.00 > 398.11 > 1258.93 > 79.43 > 7943.28 > 1995.26 > 1584.89 > 10000.00 > 1995.26 > 31.62 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 3.98 > 2511.89 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 3981.07 > 7943.28 > 6309.57 > 3162.28 > 1000.00 > 10000.00 > 7943.28 > 2511.89 > 3981.07 > 3981.07 > 5011.87 > 158.49 > 3981.07 > 5011.87 > 10000.00 > 1995.26 > 501.19 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 794.33 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904565 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 1156 > 103904565 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 332.4 > 3.35 > 3 > 1 > 51.22 > 0.11 > 3981.07 > 1995.26 > 1584.89 > 7943.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 630.96 > 630.96 > 1995.26 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 12.59 > 3981.07 > 125.89 > 39.81 > 6309.57 > 3162.28 > 2.51 > 3981.07 > 6309.57 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 251.19 > 2511.89 > 1584.89 > 7943.28 > 7943.28 > 2511.89 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1258.93 > 1584.89 > 1995.26 > 398.11 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 1258.93 > 1258.93 > 2511.89 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 1000.00 > 10000.00 > 501.19 > 7943.28 > 3162.28 > 3981.07 > 5011.87 > 79.43 > 63.10 > 1000.00 > 10000.00 > 19.95 > 630.96 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 3162.28 > 6309.57 > 794.33 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 7.94 > 15.85 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904566 Marvin 03131108150D 27 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 1157 > 103904566 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 360.45 > 4.22 > 3 > 1 > 51.22 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1258.93 > 1258.93 > 1995.26 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 158.49 > 1258.93 > 25.12 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 63.10 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 2511.89 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 794.33 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 2511.89 > 10000.00 > 7943.28 > 251.19 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 794.33 > 1000.00 > 7943.28 > 10000.00 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 794.33 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 31.62 > 158.49 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 5011.87 > 630.96 $$$$ 103904567 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 M END > 1158 > 103904567 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 327.38 > 3.48 > 2 > 2 > 57.78 > 0.14 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 158.49 > 199.53 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 501.19 > 1584.89 > 1000.00 > 2511.89 > 5011.87 > 25.12 > 100.00 > 3162.28 > 1258.93 > 10000.00 > 2511.89 > 5011.87 > 316.23 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 794.33 > 7943.28 > 158.49 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 2511.89 > 10000.00 > 6309.57 > 1584.89 > 794.33 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 158.49 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 6309.57 > 10000.00 > 7943.28 > 794.33 > 158.49 > 6309.57 > 3981.07 > 5011.87 > 1584.89 > 7943.28 > 3981.07 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 15.85 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 6309.57 > 251.19 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 630.96 > 10000.00 > 125.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 630.96 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 251.19 > 1995.26 > 1584.89 > 794.33 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 2511.89 > 1258.93 > 6309.57 > 630.96 $$$$ 103904568 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 M END > 1159 > 103904568 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 243.69 > 2.97 > 1 > 1 > 29.1 > 0 > 63095.73 > 79432.82 > 63095.73 > 100000.00 > 79432.82 > 79432.82 > 100000.00 > 79432.82 > 63095.73 > 100000.00 > 79432.82 > 50118.72 > 63095.73 > 100000.00 $$$$ 103904569 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 1163 > 103904569 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 267.33 > 1.82 > 3 > 1 > 59.22 > 0.33 > 2511.89 > 1000.00 > 125.89 $$$$ 103904570 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 1164 > 103904570 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 287.32 > 2.7 > 3 > 2 > 54.02 > 0.4 > 398.11 > 1258.93 > 10000.00 > 1258.93 > 39.81 > 316.23 > 7.94 > 1000.00 > 3162.28 > 2511.89 $$$$ 103904571 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 1166 > 103904571 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 303.36 > 2.59 > 3 > 2 > 68 > 0.18 > 1584.89 > 3981.07 > 10000.00 > 7943.28 > 316.23 > 5011.87 > 100.00 > 7943.28 > 3162.28 > 10000.00 > 6309.57 $$$$ 103904572 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 1167 > 103904572 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 321.35 > 2.8 > 3 > 2 > 68 > 0.27 > 794.33 > 1995.26 > 7943.28 > 7943.28 > 100.00 > 5011.87 > 158.49 > 3162.28 > 3162.28 > 10000.00 > 10000.00 $$$$ 103904573 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 19 20 2 3 0 0 0 11 20 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 1169 > 103904573 > 16734329 > PubChem > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 345.35 > 0.15 > 5 > 2 > 86.69 > 0.7 > 2.51 > 100.00 > 25.12 > 3981.07 > 5.01 > 7943.28 > 5.01 > 158.49 > 19.95 > 6309.57 $$$$ 103904574 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 1171 > 103904574 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 366.84 > 3.46 > 3 > 2 > 62.22 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 3162.28 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 501.19 > 10000.00 > 158.49 > 1584.89 > 1258.93 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 10000.00 > 1995.26 > 1258.93 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 125.89 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 630.96 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 199.53 > 199.53 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 $$$$ 103904575 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 1172 > 103904575 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 285.34 > 3.47 > 3 > 1 > 48.71 > 0.17 > 3981.07 > 79.43 > 100.00 > 3162.28 > 3162.28 > 2511.89 > 3981.07 > 5011.87 > 251.19 > 316.23 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 630.96 > 501.19 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 794.33 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 398.11 > 3981.07 > 794.33 > 3162.28 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 15.85 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 398.11 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904576 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 M END > 1174 > 103904576 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 215.27 > 2.26 > 1 > 1 > 29.1 > 0 > 79432.82 > 79432.82 > 31622.78 > 63095.73 > 79432.82 > 50118.72 > 79432.82 > 12589.25 > 50118.72 > 79432.82 > 79432.82 > 63095.73 > 79432.82 > 79432.82 > 79432.82 > 50118.72 > 63095.73 > 50118.72 > 100000.00 > 50118.72 > 63095.73 > 50118.72 > 50118.72 > 63095.73 > 79432.82 > 50118.72 > 79432.82 > 79432.82 > 50118.72 > 63095.73 > 63095.73 > 79432.82 > 63095.73 > 100000.00 > 50118.72 > 39810.72 > 63095.73 > 25118.86 > 79432.82 > 50118.72 > 63095.73 > 63095.73 > 79432.82 > 79432.82 > 79432.82 > 31622.78 > 63095.73 > 63095.73 > 3981.07 > 50118.72 > 50118.72 > 79432.82 > 1995.26 > 50118.72 > 79432.82 > 79432.82 $$$$ 103904577 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 6 11 1 0 0 0 0 M END > 1177 > 103904577 > MFCD09701286 > ACD > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 212.04 > 1.54 > 1 > 1 > 29.1 > 0 > 79432.82 > 79432.82 > 79432.82 > 79432.82 > 63095.73 > 19952.62 > 31622.78 > 63095.73 > 79432.82 > 79432.82 > 79432.82 > 63095.73 > 63095.73 > 31622.78 > 63095.73 > 79432.82 > 79432.82 > 79432.82 > 79432.82 > 63095.73 > 79432.82 > 63095.73 > 100000.00 > 50118.72 > 63095.73 > 79432.82 > 63095.73 > 19952.62 > 79432.82 > 79432.82 > 63095.73 > 6309.57 > 79432.82 > 79432.82 > 79432.82 > 79432.82 > 100000.00 > 79432.82 > 79432.82 > 63095.73 > 79432.82 > 79432.82 $$$$ 103904578 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 1179 > 103904578 > 25211195 > PubChem > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 332.4 > 2.54 > 3 > 2 > 62.22 > 0.06 > 3981.07 > 2511.89 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 1258.93 > 1258.93 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 31.62 > 3981.07 > 1584.89 > 316.23 > 6309.57 > 3162.28 > 6.31 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 316.23 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904579 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 9 18 2 0 0 0 0 M END > 1180 > 103904579 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 241.26 > 3 > 1 > 1 > 29.1 > 0 > 63095.73 > 100000.00 > 3162.28 > 79432.82 > 100000.00 > 79432.82 > 100000.00 > 79432.82 > 79432.82 > 25118.86 > 50118.72 > 100000.00 > 19952.62 > 63095.73 > 2511.89 > 100000.00 $$$$ 103904580 Marvin 03131108150D 26 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 1181 > 103904580 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 350.39 > 3.01 > 3 > 2 > 62.22 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 5011.87 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 501.19 > 10000.00 > 398.11 > 1584.89 > 1258.93 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 125.89 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 5011.87 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 10000.00 $$$$ 103904581 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 1183 > 103904581 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 332.4 > 2.8 > 3 > 2 > 62.22 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3981.07 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 251.19 > 10000.00 > 199.53 > 1584.89 > 1258.93 > 316.23 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 158.49 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 39.81 > 6309.57 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 630.96 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904582 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 7 24 1 0 0 0 0 3 24 2 0 0 0 0 M END > 1184 > 103904582 > 11537005 > PubChem > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 318.37 > 2.97 > 3 > 1 > 51.22 > 0.08 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 39.81 > 3981.07 > 199.53 > 501.19 > 6309.57 > 3162.28 > 3.16 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 63.10 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904583 Marvin 03131108150D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 1185 > 103904583 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 378.44 > 4.43 > 3 > 1 > 51.22 > 0.05 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 1000.00 > 3981.07 > 1995.26 > 501.19 > 6309.57 > 3162.28 > 0.79 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 100.00 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 $$$$ 103904584 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 M END > 1186 > 103904584 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 223.27 > 2.8 > 1 > 1 > 29.1 > 0 > 63095.73 > 100000.00 > 79432.82 > 19952.62 > 19952.62 > 100000.00 > 79432.82 > 50118.72 > 100000.00 > 63095.73 > 1000.00 > 100000.00 $$$$ 103904585 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 1187 > 103904585 > 19078761 > PubChem > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 209.24 > 2.31 > 1 > 1 > 29.1 > 0 > 63095.73 > 100000.00 > 79432.82 > 100000.00 > 100000.00 > 25118.86 > 79432.82 > 50118.72 > 100000.00 > 63095.73 > 79432.82 > 1584.89 > 100000.00 > 100000.00 $$$$ 103904586 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 7 24 1 0 0 0 0 3 24 2 0 0 0 0 M END > 1188 > 103904586 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 320.35 > 1.3 > 5 > 1 > 77 > 0.03 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 316.23 > 3981.07 > 1000.00 > 1995.26 > 6309.57 > 3162.28 > 25.12 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904587 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 5 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 2 0 0 0 0 M END > 1190 > 103904587 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 407.26 > 3.59 > 3 > 1 > 59.29 > 0 > 2511.89 > 1584.89 > 2511.89 $$$$ 103904588 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 1191 > 103904588 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 332.4 > 3.35 > 3 > 1 > 51.22 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 199.53 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904589 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 M END > 1192 > 103904589 > 8 > 56 > O=C(NCc1ccccc1)c2ccc(cc2)c3ccncc3 > 327.38 > 3.48 > 2 > 2 > 57.78 > 0 > 100000.00 > 1995.26 > 1584.89 $$$$ 103904590 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 15 26 1 0 0 0 0 11 26 2 0 0 0 0 M CHG 2 23 1 25 -1 M END > 1193 > 103904590 > 23647262 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 351.32 > 2.46 > 8 > 3 > 132.95 > 0.39 > 3981.07 > 316.23 > 79.43 > 3162.28 > 1000.00 > 2511.89 > 316.23 > 79.43 > 1000.00 > 398.11 > 3981.07 > 794.33 > 3162.28 > 6309.57 > 3981.07 > 15.85 > 10.00 > 1258.93 > 398.11 > 630.96 > 794.33 > 251.19 > 6309.57 > 2511.89 > 1584.89 > 501.19 > 1258.93 > 2511.89 > 398.11 > 5011.87 > 1258.93 > 3.98 > 5.01 > 1995.26 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 1000.00 > 1584.89 > 1258.93 > 398.11 > 2511.89 > 3162.28 > 125.89 > 1258.93 > 3162.28 > 794.33 > 158.49 > 79.43 > 1000.00 > 398.11 > 1258.93 > 125.89 > 1000.00 > 1584.89 > 1000.00 > 2511.89 > 3981.07 > 63.10 > 794.33 > 1584.89 > 794.33 $$$$ 103904591 Marvin 03131108150D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 17 28 2 0 0 0 0 15 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 13 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > 1194 > 103904591 > 350113 > MDDR > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 479.94 > 2.46 > 9 > 3 > 123.7 > 0.76 > 31.62 > 3981.07 > 100.00 > 50.12 > 251.19 > 158.49 > 3981.07 > 5011.87 > 251.19 > 316.23 > 12.59 > 25.12 > 31.62 > 316.23 > 1000.00 > 158.49 > 794.33 > 5.01 > 125.89 > 0.79 > 6.31 > 15.85 > 79.43 > 19.95 > 0.32 > 3.16 > 63.10 > 63.10 > 5.01 > 398.11 > 3981.07 > 125.89 > 100.00 > 7.94 > 125.89 > 125.89 > 19.95 > 100.00 > 1.58 > 316.23 > 79.43 > 6309.57 > 6.31 > 79.43 > 39.81 > 63.10 > 100.00 > 3.16 > 3.98 > 12.59 > 10.00 > 79.43 > 5.01 > 25.12 > 39.81 > 1995.26 > 25.12 > 31.62 > 100000.00 > 3.16 > 63.10 > 3.16 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 63.10 > 251.19 > 79.43 > 158.49 > 1.58 > 2511.89 > 1584.89 > 79.43 > 6.31 > 50.12 > 0.79 > 25.12 > 5011.87 > 1.26 > 25.12 > 6.31 > 0.50 > 100.00 > 0.40 > 1.00 > 5.01 > 1.00 > 316.23 > 19.95 > 39.81 > 100.00 > 5.01 > 79.43 > 6309.57 > 7943.28 > 6309.57 > 316.23 > 3.98 > 3.98 > 63.10 > 251.19 > 15.85 > 7.94 > 50.12 > 79.43 > 79.43 > 199.53 > 100.00 > 316.23 > 100.00 > 100.00 > 100.00 > 7.94 > 125.89 > 3981.07 > 2511.89 > 39.81 > 7943.28 > 31.62 > 1995.26 > 1.00 > 158.49 > 10000.00 > 398.11 > 7943.28 > 125.89 > 1258.93 > 6.31 > 158.49 > 501.19 > 1995.26 > 10000.00 > 39.81 > 501.19 > 1584.89 > 50.12 > 1995.26 > 1584.89 > 100.00 > 3.98 > 125.89 > 1000.00 > 630.96 > 7.94 > 3.98 > 158.49 $$$$ 103904592 Marvin 03131108150D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 3 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 18 27 2 0 0 0 0 16 28 1 0 0 0 0 11 28 2 0 0 0 0 9 29 1 0 0 0 0 5 29 2 0 0 0 0 M END > 1198 > 103904592 > 15605335 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 475.32 > 2.1 > 8 > 3 > 143.02 > 0.82 > 398.11 > 15.85 > 2511.89 > 6309.57 > 31.62 > 50.12 > 100.00 > 25.12 > 3.98 > 25.12 > 100.00 > 125.89 > 31.62 > 0.79 > 6.31 > 50.12 > 125.89 > 63.10 > 63.10 > 2.51 > 6.31 > 199.53 > 79.43 > 125.89 > 5.01 > 15.85 > 10000.00 > 19.95 > 100.00 > 31.62 > 1258.93 > 100.00 > 12.59 > 794.33 > 25.12 > 3.16 > 1.58 > 19.95 > 251.19 > 1000.00 > 3.98 > 794.33 > 19.95 > 5011.87 > 316.23 > 1258.93 > 251.19 > 39.81 > 501.19 > 199.53 > 39.81 > 630.96 > 1584.89 > 199.53 > 6.31 > 199.53 > 398.11 > 31.62 > 630.96 > 63.10 > 125.89 > 50.12 > 316.23 > 125.89 > 63.10 > 5011.87 > 31.62 > 7.94 > 31.62 > 630.96 > 316.23 > 6309.57 > 50.12 > 25.12 > 125.89 > 316.23 > 316.23 > 100.00 > 10.00 > 79.43 > 79.43 > 125.89 > 251.19 > 100.00 > 79.43 > 100.00 > 100.00 > 158.49 > 199.53 > 199.53 > 31.62 > 25.12 > 3.98 > 79.43 > 100.00 > 1258.93 > 7943.28 > 316.23 > 5011.87 > 15.85 > 316.23 > 10000.00 > 19.95 > 15.85 > 2511.89 > 2511.89 > 794.33 > 1995.26 > 2511.89 > 125.89 > 39.81 > 158.49 > 10000.00 > 316.23 > 316.23 > 1584.89 > 316.23 > 1258.93 > 1584.89 > 251.19 > 7.94 > 39.81 > 7.94 > 100.00 > 39.81 > 7943.28 > 10.00 > 3.16 > 3981.07 > 50.12 > 158.49 > 7.94 > 100.00 $$$$ 103904593 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 15 26 1 0 0 0 0 11 26 2 0 0 0 0 M END > 1199 > 103904593 > 23647265 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 346.34 > 2.21 > 7 > 4 > 115.82 > 0.67 > 2511.89 > 39.81 > 1258.93 > 158.49 > 501.19 > 501.19 > 100.00 > 31.62 > 316.23 > 199.53 > 125.89 > 794.33 > 3.98 > 7.94 > 316.23 > 39.81 > 19.95 > 251.19 > 398.11 > 5.01 > 125.89 > 5.01 > 2.51 > 2511.89 > 794.33 > 5011.87 > 630.96 > 3162.28 > 63.10 > 501.19 > 3981.07 > 15.85 > 1584.89 > 63.10 > 199.53 > 199.53 > 3.98 > 79.43 > 1995.26 > 12.59 > 199.53 > 1584.89 > 158.49 > 12.59 > 7943.28 > 5011.87 > 7943.28 > 316.23 > 25.12 > 316.23 > 794.33 > 251.19 > 1258.93 > 125.89 > 2511.89 > 31.62 > 251.19 > 501.19 > 501.19 > 1584.89 > 79.43 > 398.11 > 398.11 > 1258.93 > 630.96 > 1584.89 > 10000.00 > 79.43 > 251.19 > 100.00 > 50.12 > 158.49 > 12.59 > 79.43 > 199.53 > 1584.89 > 100.00 > 199.53 > 12.59 > 79.43 > 1995.26 > 199.53 > 1258.93 > 1995.26 > 50.12 > 630.96 > 1258.93 > 39.81 > 1584.89 > 1584.89 > 79.43 > 25.12 > 158.49 > 19.95 > 794.33 > 6309.57 > 10000.00 > 5011.87 > 63.10 > 79.43 > 1995.26 > 31.62 > 50.12 > 7943.28 > 158.49 > 10000.00 > 316.23 > 630.96 > 398.11 > 39.81 > 63.10 > 10000.00 > 1584.89 > 2511.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 10.00 > 7943.28 > 31.62 > 2511.89 > 501.19 > 158.49 > 501.19 $$$$ 103904594 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 15 24 1 0 0 0 0 11 24 2 0 0 0 0 M END > 1200 > 103904594 > 23647251 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 322.32 > 2.33 > 7 > 4 > 107.37 > 0.61 > 3162.28 > 1000.00 > 316.23 > 630.96 > 158.49 > 100.00 > 398.11 > 100.00 > 251.19 > 794.33 > 7.94 > 12.59 > 158.49 > 31.62 > 25.12 > 501.19 > 630.96 > 19.95 > 199.53 > 3.98 > 3.98 > 2511.89 > 2511.89 > 5011.87 > 1258.93 > 3162.28 > 398.11 > 1000.00 > 1995.26 > 100.00 > 1584.89 > 63.10 > 3981.07 > 1584.89 > 10.00 > 12.59 > 251.19 > 794.33 > 316.23 > 398.11 > 50.12 > 1584.89 > 398.11 > 19.95 > 31.62 > 7943.28 > 7943.28 > 10000.00 > 398.11 > 50.12 > 199.53 > 1584.89 > 501.19 > 1258.93 > 316.23 > 794.33 > 50.12 > 1584.89 > 794.33 > 1000.00 > 1584.89 > 63.10 > 630.96 > 630.96 > 5011.87 > 1258.93 > 1995.26 > 10000.00 > 316.23 > 398.11 > 158.49 > 79.43 > 251.19 > 63.10 > 251.19 > 398.11 > 5011.87 > 794.33 > 794.33 > 39.81 > 158.49 > 5011.87 > 1258.93 > 7943.28 > 1995.26 > 125.89 > 3162.28 > 630.96 > 39.81 > 1584.89 > 1584.89 > 501.19 > 79.43 > 251.19 > 158.49 > 3981.07 > 3162.28 > 10000.00 > 5011.87 > 63.10 > 630.96 > 10000.00 > 10.00 > 125.89 > 7943.28 > 251.19 > 10000.00 > 1000.00 > 316.23 > 398.11 > 158.49 > 398.11 > 10000.00 > 5011.87 > 3981.07 > 1584.89 > 398.11 > 1995.26 > 1584.89 > 1584.89 > 10.00 > 7943.28 > 63.10 > 398.11 > 251.19 > 398.11 > 316.23 $$$$ 103904595 Marvin 03131108150D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 11 22 1 0 0 0 0 7 22 2 0 0 0 0 10 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 3 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > 1201 > 103904595 > 381377 > MDDR > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 440.41 > 1.78 > 10 > 3 > 166.44 > 0.76 > 316.23 > 31.62 > 12.59 > 794.33 > 199.53 > 6.31 > 31.62 > 19.95 > 19.95 > 12.59 > 3.16 > 6.31 > 25.12 > 25.12 > 63.10 > 31.62 > 39.81 > 1258.93 > 7.94 > 15.85 > 10.00 > 15.85 > 19.95 > 50.12 > 125.89 > 31.62 > 316.23 > 7.94 > 316.23 > 316.23 > 1584.89 > 6.31 > 25.12 > 158.49 > 50.12 > 6.31 > 630.96 > 251.19 > 12.59 > 39.81 > 15.85 > 12.59 > 10.00 > 6309.57 > 7943.28 > 10000.00 > 6.31 > 12.59 > 1000.00 > 1584.89 > 50.12 > 501.19 > 1584.89 > 2511.89 > 158.49 > 1258.93 > 199.53 > 7.94 > 39.81 > 31.62 > 10.00 > 794.33 > 794.33 > 6.31 > 15.85 > 100.00 > 630.96 > 19.95 > 31.62 > 125.89 > 199.53 > 10000.00 > 6.31 > 50.12 > 5011.87 > 630.96 > 316.23 > 316.23 > 501.19 > 1995.26 > 158.49 > 31.62 > 794.33 > 125.89 > 19.95 > 3.98 > 398.11 > 794.33 > 630.96 > 6.31 > 316.23 > 100.00 > 10000.00 > 15.85 > 63.10 > 7943.28 > 125.89 > 199.53 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 39.81 > 3162.28 > 19.95 > 25.12 > 15.85 > 7943.28 > 7.94 > 3162.28 > 3981.07 > 100.00 > 25.12 > 125.89 $$$$ 103904596 Marvin 03131108150D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 20 30 2 0 0 0 0 M END > 1202 > 103904596 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 428.46 > 1.6 > 8 > 4 > 162.32 > 0.49 > 6309.57 > 398.11 > 316.23 > 6309.57 > 316.23 > 1995.26 > 199.53 > 79.43 > 15.85 > 63.10 > 1000.00 > 1995.26 > 1258.93 > 3.98 > 125.89 > 100.00 > 501.19 > 398.11 > 630.96 > 316.23 > 125.89 > 6309.57 > 125.89 > 100.00 > 1258.93 > 630.96 > 10000.00 > 794.33 > 501.19 > 501.19 > 79.43 > 501.19 > 398.11 > 19.95 > 25.12 > 158.49 > 1995.26 > 251.19 > 1995.26 > 39.81 > 125.89 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 199.53 > 398.11 > 794.33 > 158.49 > 1258.93 > 1584.89 > 25.12 > 158.49 > 6309.57 > 630.96 > 1258.93 > 31.62 > 1995.26 > 79.43 > 1995.26 > 2511.89 > 1000.00 > 10000.00 > 630.96 > 199.53 > 100.00 > 3162.28 > 1995.26 > 6309.57 > 1995.26 > 316.23 > 794.33 > 1584.89 > 2511.89 > 1000.00 > 251.19 > 1000.00 > 5011.87 > 2511.89 > 7943.28 > 1258.93 > 630.96 > 1995.26 > 1584.89 > 251.19 > 1258.93 > 1584.89 > 1258.93 > 794.33 > 630.96 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 79.43 > 1995.26 > 1000.00 > 199.53 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 1258.93 > 125.89 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 1584.89 > 158.49 > 1995.26 > 1584.89 > 1000.00 > 12.59 > 39.81 > 100.00 > 1995.26 > 7943.28 > 100.00 > 316.23 > 3981.07 > 125.89 > 199.53 > 158.49 > 398.11 > 199.53 $$$$ 103904597 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 22 23 1 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 9 24 2 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 31 32 1 0 0 0 0 7 33 2 0 0 0 0 33 34 1 0 0 0 0 4 34 2 0 0 0 0 M END > 1204 > 103904597 > 11712649 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 476.86 > 5.56 > 6 > 2 > 87.47 > 0.11 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3981.07 > 2511.89 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 1000.00 > 2511.89 > 1995.26 > 3162.28 > 1000.00 > 6309.57 > 3981.07 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 794.33 > 1995.26 > 2511.89 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 6309.57 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1995.26 > 1995.26 > 6309.57 > 3162.28 > 1995.26 > 3981.07 > 2511.89 > 3162.28 > 3162.28 > 3162.28 > 5011.87 > 2511.89 > 5011.87 > 3162.28 > 125.89 > 2511.89 > 1995.26 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 501.19 > 1584.89 > 501.19 > 3162.28 > 1995.26 > 630.96 > 3162.28 > 6309.57 > 6309.57 > 2511.89 > 3162.28 > 6309.57 > 5011.87 > 1000.00 > 794.33 > 3981.07 > 6309.57 > 79.43 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 125.89 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 501.19 > 251.19 > 7943.28 > 6309.57 > 2511.89 > 2511.89 > 5011.87 > 5011.87 > 158.49 > 3981.07 > 3981.07 $$$$ 103904598 Marvin 03131108150D 42 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 15 29 1 0 0 0 0 10 29 2 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 36 42 1 0 0 0 0 M END > 1205 > 103904598 > 16038120 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 614.2 > 4.7 > 10 > 2 > 102.92 > 0.61 > 79.43 > 3981.07 > 1584.89 > 100.00 > 25.12 > 398.11 > 5011.87 > 398.11 > 1584.89 > 1584.89 > 25.12 > 79.43 > 39.81 > 501.19 > 316.23 > 3162.28 > 3981.07 > 1000.00 > 158.49 > 199.53 > 125.89 > 125.89 > 251.19 > 794.33 > 501.19 > 398.11 > 316.23 > 3981.07 > 199.53 > 398.11 > 125.89 > 794.33 > 1584.89 > 501.19 > 1995.26 > 398.11 > 316.23 > 316.23 > 7943.28 > 10.00 > 251.19 > 31.62 > 794.33 > 1000.00 > 39.81 > 63.10 > 10.00 > 158.49 > 12.59 > 158.49 > 630.96 > 794.33 > 19.95 > 251.19 > 5.01 > 199.53 > 3.16 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 3162.28 > 10.00 > 39.81 > 39.81 > 31.62 > 1584.89 > 12.59 > 199.53 > 158.49 > 10000.00 > 15.85 > 158.49 > 125.89 > 63.10 > 794.33 > 3.98 > 12.59 > 3981.07 > 1000.00 > 125.89 > 1.26 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 79.43 > 39.81 > 199.53 > 1000.00 > 1000.00 > 630.96 > 251.19 > 7.94 > 100.00 > 316.23 > 1000.00 > 50.12 > 1995.26 > 1000.00 > 25.12 > 3162.28 > 10.00 > 31.62 > 316.23 > 2511.89 > 6309.57 > 1000.00 > 50.12 > 7943.28 > 3981.07 > 5011.87 > 2.51 > 79.43 > 10000.00 > 5.01 > 794.33 > 7943.28 > 39.81 > 7943.28 > 316.23 > 19.95 > 6309.57 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 10.00 > 7.94 > 79.43 > 79.43 > 251.19 > 50.12 > 398.11 > 630.96 > 79.43 > 251.19 > 0.79 > 10.00 $$$$ 103904599 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 2 0 0 0 0 19 30 1 0 0 0 0 14 30 2 0 0 0 0 12 31 2 0 0 0 0 31 32 1 0 0 0 0 9 32 2 0 0 0 0 M END > 1209 > 103904599 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 448.95 > 3.71 > 7 > 3 > 85 > 0.77 > 63.10 > 3981.07 > 630.96 > 398.11 > 6.31 > 2511.89 > 199.53 > 1584.89 > 158.49 > 79.43 > 100.00 > 39.81 > 199.53 > 3981.07 > 3162.28 > 3981.07 > 19.95 > 1000.00 > 2.51 > 63.10 > 19.95 > 31.62 > 31.62 > 25.12 > 125.89 > 100.00 > 501.19 > 630.96 > 3981.07 > 39.81 > 100.00 > 501.19 > 251.19 > 199.53 > 501.19 > 125.89 > 158.49 > 6309.57 > 100.00 > 100.00 > 50.12 > 1258.93 > 1000.00 > 79.43 > 15.85 > 251.19 > 125.89 > 25.12 > 25.12 > 316.23 > 251.19 > 25.12 > 125.89 > 1000.00 > 3.16 > 100.00 > 398.11 > 1258.93 > 3981.07 > 199.53 > 63.10 > 125.89 $$$$ 103904600 Marvin 03131108150D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 25 26 1 0 0 0 0 14 26 2 0 0 0 0 12 27 1 0 0 0 0 7 27 2 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 3 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 1211 > 103904600 > 396529 > MDDR > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 470.45 > 2.61 > 10 > 3 > 128.75 > 0.45 > 3981.07 > 3981.07 > 1584.89 > 1995.26 > 2511.89 > 1258.93 > 5011.87 > 79.43 > 1584.89 > 2511.89 > 158.49 > 25.12 > 63.10 > 794.33 > 3981.07 > 1584.89 > 1995.26 > 1258.93 > 100.00 > 794.33 > 19.95 > 158.49 > 31.62 > 1000.00 > 2511.89 > 3981.07 > 1995.26 > 5011.87 > 3981.07 > 79.43 > 79.43 > 3981.07 > 199.53 > 1584.89 > 1000.00 > 1000.00 > 125.89 > 199.53 > 50.12 > 6309.57 > 1000.00 > 251.19 > 1258.93 > 2511.89 > 2511.89 > 630.96 > 12.59 > 2511.89 > 2511.89 > 501.19 > 630.96 > 100.00 > 2511.89 > 125.89 > 1000.00 > 79.43 > 7943.28 > 10.00 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 794.33 > 50.12 > 63.10 > 31.62 > 15.85 > 2511.89 > 1584.89 > 630.96 > 15.85 > 199.53 > 3.98 > 2511.89 > 7943.28 > 2511.89 > 10.00 > 1000.00 > 100.00 > 1000.00 > 6.31 > 25.12 > 6309.57 > 6.31 > 2511.89 > 6309.57 > 398.11 > 10000.00 > 7.94 > 125.89 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 199.53 > 10.00 > 63.10 > 7943.28 > 63.10 > 199.53 > 7.94 > 5011.87 > 2511.89 > 7943.28 > 251.19 > 630.96 > 1995.26 > 199.53 > 6.31 > 39.81 > 1584.89 > 100.00 > 398.11 > 39.81 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 5011.87 > 12.59 > 6309.57 > 10000.00 > 12.59 > 25.12 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 100.00 > 316.23 > 125.89 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1258.93 > 12.59 > 7943.28 > 6.31 > 1258.93 > 630.96 > 1995.26 > 6309.57 > 1584.89 > 1995.26 > 125.89 > 3981.07 $$$$ 103904601 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 12 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > 1212 > 103904601 > 9934347 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 468.94 > 2.64 > 8 > 3 > 100.64 > 0.41 > 398.11 > 3981.07 > 1584.89 > 1000.00 > 501.19 > 1584.89 > 3162.28 > 100.00 > 398.11 > 794.33 > 630.96 > 1584.89 > 794.33 > 3162.28 > 3981.07 > 6309.57 > 5011.87 > 3.98 > 1995.26 > 794.33 > 2511.89 > 501.19 > 1258.93 > 1258.93 > 2.51 > 7.94 > 3162.28 > 3162.28 > 5011.87 > 3981.07 > 1258.93 > 7.94 > 31.62 > 794.33 > 2511.89 > 1584.89 > 3162.28 > 2511.89 > 3162.28 > 1258.93 > 1000.00 > 3981.07 > 794.33 > 3981.07 > 316.23 > 2511.89 > 2511.89 > 1.58 > 398.11 > 3981.07 > 501.19 > 15.85 > 39.81 > 3162.28 > 1258.93 > 2511.89 > 15.85 > 199.53 > 251.19 > 199.53 > 3.98 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5.01 > 1995.26 > 31.62 > 63.10 > 501.19 > 3162.28 > 1584.89 > 50.12 > 1995.26 > 1584.89 > 316.23 > 6309.57 > 7943.28 > 1.26 > 3.16 > 1584.89 > 398.11 > 316.23 > 5.01 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 794.33 > 10000.00 > 316.23 > 1995.26 > 316.23 > 6309.57 > 7943.28 > 6309.57 > 316.23 > 501.19 > 199.53 > 251.19 > 5011.87 > 1258.93 > 316.23 > 1995.26 > 316.23 > 7943.28 > 7943.28 > 7943.28 > 1000.00 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 794.33 > 100.00 > 794.33 > 100.00 > 794.33 > 7943.28 > 10000.00 > 5011.87 > 19.95 > 5011.87 > 10000.00 > 10.00 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 501.19 > 3162.28 > 79.43 > 6309.57 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 794.33 > 125.89 > 7943.28 > 1258.93 > 25.12 > 501.19 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 39.81 > 3981.07 $$$$ 103904602 Marvin 03131108150D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 15 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 13 36 2 0 0 0 0 36 37 1 0 0 0 0 M END > 1216 > 103904602 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 590.49 > 2.6 > 9 > 3 > 128.79 > 0.64 > 794.33 > 19.95 > 158.49 > 6309.57 > 630.96 > 501.19 > 63.10 > 100.00 > 7.94 > 25.12 > 501.19 > 3162.28 > 6.31 > 5.01 > 12.59 > 158.49 > 100.00 > 1584.89 > 10.00 > 15.85 > 316.23 > 794.33 > 10000.00 > 158.49 > 251.19 > 19.95 > 10000.00 > 100.00 > 1258.93 > 7.94 > 1584.89 > 2.51 > 19.95 > 1000.00 > 398.11 > 63.10 > 19.95 > 79.43 > 25.12 > 501.19 > 63.10 > 316.23 > 12.59 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 100.00 > 251.19 > 79.43 > 79.43 > 1584.89 > 398.11 > 79.43 > 1995.26 > 10000.00 > 31.62 > 1584.89 > 10.00 > 79.43 > 251.19 > 501.19 > 501.19 > 100.00 > 251.19 > 7943.28 > 1995.26 > 31.62 > 63.10 > 125.89 > 199.53 > 398.11 > 1000.00 > 158.49 > 5011.87 > 158.49 > 251.19 > 630.96 > 158.49 > 1995.26 > 6309.57 > 79.43 > 10.00 > 2.51 > 39.81 > 1995.26 > 6309.57 > 794.33 > 630.96 > 7943.28 > 1000.00 > 100.00 > 10000.00 > 6.31 > 7943.28 > 316.23 > 1258.93 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 199.53 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 63.10 > 3981.07 > 100.00 > 100.00 > 15.85 > 7943.28 > 1.58 > 3162.28 > 3981.07 > 1.58 > 63.10 > 630.96 $$$$ 103904603 Marvin 03131108150D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 12 29 2 0 0 0 0 29 30 1 0 0 0 0 10 31 2 0 0 0 0 31 32 1 0 0 0 0 7 32 2 0 0 0 0 M END > 1217 > 103904603 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 460.48 > 2.01 > 8 > 4 > 148.33 > 0.37 > 7943.28 > 1995.26 > 251.19 > 6309.57 > 199.53 > 3981.07 > 251.19 > 39.81 > 15.85 > 316.23 > 630.96 > 794.33 > 1995.26 > 19.95 > 316.23 > 79.43 > 1995.26 > 1258.93 > 1258.93 > 316.23 > 100.00 > 10000.00 > 398.11 > 794.33 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 6309.57 > 1584.89 > 79.43 > 10000.00 > 1258.93 > 79.43 > 15.85 > 630.96 > 25.12 > 316.23 > 3162.28 > 100000.00 > 199.53 > 63.10 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 630.96 > 1258.93 > 251.19 > 1258.93 > 1584.89 > 63.10 > 7943.28 > 10000.00 > 1000.00 > 1584.89 > 158.49 > 3981.07 > 398.11 > 1995.26 > 1584.89 > 794.33 > 10000.00 > 1258.93 > 100.00 > 251.19 > 6309.57 > 3981.07 > 6309.57 > 1258.93 > 398.11 > 2511.89 > 7943.28 > 6309.57 > 1000.00 > 1995.26 > 794.33 > 1995.26 > 1584.89 > 7943.28 > 1995.26 > 1000.00 > 1995.26 > 3981.07 > 630.96 > 1000.00 > 1584.89 > 1584.89 > 501.19 > 2511.89 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 3162.28 > 1584.89 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 630.96 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 125.89 > 1995.26 > 1584.89 > 1584.89 > 63.10 > 50.12 > 316.23 > 2511.89 > 7943.28 > 199.53 > 630.96 > 3981.07 > 251.19 > 1258.93 > 199.53 > 630.96 $$$$ 103904604 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 15 26 1 0 0 0 0 11 26 2 0 0 0 0 M END > 1218 > 103904604 > 23647264 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 346.34 > 2.21 > 7 > 4 > 115.82 > 0.67 > 2511.89 > 316.23 > 15.85 > 501.19 > 630.96 > 316.23 > 1000.00 > 50.12 > 100.00 > 501.19 > 100.00 > 199.53 > 794.33 > 398.11 > 31.62 > 10.00 > 251.19 > 501.19 > 3.16 > 63.10 > 5.01 > 1.58 > 794.33 > 1995.26 > 5011.87 > 1258.93 > 1258.93 > 398.11 > 398.11 > 1000.00 > 15.85 > 1584.89 > 79.43 > 251.19 > 630.96 > 100.00 > 1995.26 > 100.00 > 158.49 > 1000.00 > 31.62 > 7.94 > 19.95 > 7943.28 > 7943.28 > 10000.00 > 100.00 > 6.31 > 398.11 > 1584.89 > 251.19 > 501.19 > 630.96 > 2511.89 > 31.62 > 158.49 > 199.53 > 199.53 > 1584.89 > 79.43 > 251.19 > 501.19 > 1584.89 > 251.19 > 630.96 > 5011.87 > 50.12 > 316.23 > 316.23 > 100.00 > 398.11 > 25.12 > 79.43 > 251.19 > 501.19 > 125.89 > 125.89 > 12.59 > 19.95 > 1584.89 > 251.19 > 2511.89 > 2511.89 > 39.81 > 398.11 > 794.33 > 25.12 > 1584.89 > 1584.89 > 79.43 > 10.00 > 316.23 > 63.10 > 630.96 > 2511.89 > 10000.00 > 5011.87 > 31.62 > 100.00 > 5011.87 > 31.62 > 31.62 > 5011.87 > 251.19 > 10000.00 > 501.19 > 251.19 > 501.19 > 31.62 > 79.43 > 10000.00 > 2511.89 > 2511.89 > 1584.89 > 501.19 > 1995.26 > 1584.89 > 1584.89 > 7.94 > 7943.28 > 10.00 > 1584.89 > 1258.93 > 79.43 > 630.96 $$$$ 103904605 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 11 22 1 0 0 0 0 6 22 2 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 M END > 1221 > 103904605 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 388.22 > 1.34 > 6 > 3 > 110.75 > 0.97 > 3.16 > 794.33 > 2.00 > 3.98 > 100.00 > 12.59 > 6.31 > 12.59 > 5.01 > 3.98 > 3.16 > 2.00 > 39.81 > 7.94 > 316.23 > 15.85 > 5.01 > 19.95 > 1.00 > 100000.00 > 15.85 > 1.58 > 3.16 > 31.62 > 2.51 > 1.58 > 15.85 > 39.81 > 6.31 > 5.01 > 19.95 > 125.89 $$$$ 103904606 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 19 2 0 0 0 0 12 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 10 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 1223 > 103904606 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 375.22 > 2.32 > 6 > 2 > 76.89 > 0 > 5011.87 > 1000.00 $$$$ 103904607 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 11 19 1 0 0 0 0 6 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 M END > 1224 > 103904607 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 300.75 > 2.25 > 5 > 2 > 67.66 > 0 > 1995.26 > 1584.89 $$$$ 103904608 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 11 19 1 0 0 0 0 6 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 2 21 1 0 0 0 0 M END > 1226 > 103904608 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 345.2 > 2.34 > 5 > 2 > 67.66 > 0 > 1995.26 > 1258.93 $$$$ 103904609 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 11 22 1 0 0 0 0 6 22 2 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 M END > 1229 > 103904609 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 388.22 > 1.34 > 6 > 3 > 110.75 > 0 > 6309.57 > 3162.28 $$$$ 103904610 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 1239 > 103904610 > MFCD00181498 > ACD > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 280.3 > 3.14 > 4 > 2 > 49.84 > 0.27 > 7943.28 > 7943.28 > 79.43 > 6309.57 > 1258.93 > 6309.57 > 1258.93 > 125.89 > 79.43 > 125.89 > 1584.89 > 1995.26 > 1000.00 > 15.85 > 316.23 > 398.11 > 1258.93 > 100.00 > 1995.26 > 794.33 > 125.89 > 316.23 > 10000.00 > 1995.26 > 2511.89 > 398.11 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 1000.00 > 10000.00 > 1995.26 > 10.00 > 25.12 > 6309.57 > 1995.26 > 7943.28 > 3162.28 > 100000.00 > 3162.28 > 7943.28 > 25.12 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 794.33 > 794.33 > 1995.26 > 1584.89 > 630.96 > 1258.93 > 1584.89 > 630.96 > 7943.28 > 10000.00 > 1995.26 > 1584.89 > 199.53 > 1995.26 > 501.19 > 1584.89 > 3981.07 > 6309.57 > 10000.00 > 1258.93 > 398.11 > 1584.89 > 7943.28 > 3162.28 > 398.11 > 630.96 > 2511.89 > 3162.28 > 5011.87 > 1584.89 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 2.51 > 1584.89 > 1258.93 > 1584.89 > 1584.89 > 630.96 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 794.33 > 398.11 > 10000.00 > 199.53 > 1000.00 > 7943.28 > 3162.28 > 10000.00 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 199.53 > 316.23 > 251.19 > 794.33 > 2511.89 > 7943.28 > 1000.00 > 251.19 > 3981.07 > 251.19 > 7943.28 > 630.96 $$$$ 103904611 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 12 20 1 0 0 0 0 8 20 2 0 0 0 0 M END > 1240 > 103904611 > MFCD01551115 > ACD > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 262.31 > 2.94 > 4 > 2 > 49.84 > 0.09 > 19952.62 > 1995.26 > 2511.89 > 12589.25 > 15848.93 > 25118.86 > 19952.62 > 3162.28 > 100.00 > 19952.62 > 19952.62 > 19952.62 > 25118.86 > 10000.00 > 1584.89 > 1258.93 > 2511.89 > 398.11 > 25118.86 > 5011.87 > 7943.28 > 7943.28 > 15848.93 > 19952.62 > 12589.25 > 3981.07 > 15848.93 > 19952.62 > 5011.87 > 7943.28 > 630.96 > 3981.07 > 19952.62 > 1258.93 $$$$ 103904612 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 11 22 1 0 0 0 0 6 22 2 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 M END > 1242 > 103904612 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 343.77 > 1.25 > 6 > 3 > 110.75 > 0.93 > 6.31 > 3981.07 > 2.51 > 10.00 > 199.53 > 5.01 > 10.00 > 7.94 > 7.94 > 6.31 > 3.16 > 39.81 > 10.00 > 630.96 > 25.12 > 7.94 > 39.81 > 100000.00 > 158.49 > 1.26 > 3.98 > 100.00 > 5.01 > 1.26 > 31.62 > 50.12 > 3.16 > 25.12 > 50.12 $$$$ 103904613 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 11 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > 1243 > 103904613 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 373.33 > 2.88 > 5 > 3 > 92.93 > 0.89 > 5.01 > 39.81 > 25.12 > 2511.89 > 199.53 > 501.19 > 5.01 > 3.98 > 39.81 $$$$ 103904614 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 15 24 1 0 0 0 0 11 24 2 0 0 0 0 M END > 1244 > 103904614 > 23647255 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 324.31 > 2.77 > 6 > 3 > 87.14 > 0.61 > 3981.07 > 501.19 > 31.62 > 199.53 > 100.00 > 100.00 > 1258.93 > 31.62 > 19.95 > 31.62 > 199.53 > 79.43 > 79.43 > 5011.87 > 5011.87 > 251.19 > 630.96 > 63.10 > 3162.28 > 125.89 > 50.12 > 5011.87 > 1258.93 > 3162.28 > 3162.28 > 316.23 > 6.31 > 2511.89 > 5011.87 > 31.62 > 3981.07 > 1584.89 > 794.33 $$$$ 103904615 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 15 24 1 0 0 0 0 11 24 2 0 0 0 0 M END > 1245 > 103904615 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 325.3 > 2.65 > 7 > 3 > 100.03 > 0.28 > 3981.07 > 3981.07 > 794.33 > 3981.07 > 3981.07 > 630.96 > 1584.89 > 501.19 > 100.00 > 5011.87 > 2511.89 > 5011.87 > 3162.28 > 630.96 > 3981.07 > 3981.07 > 3162.28 > 50.12 > 2511.89 > 5011.87 > 79.43 > 3162.28 > 3162.28 > 2.51 > 1000.00 > 501.19 > 1995.26 > 5011.87 > 125.89 > 3981.07 > 1584.89 > 3162.28 $$$$ 103904616 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 15 26 1 0 0 0 0 11 26 2 0 0 0 0 M END > 1246 > 103904616 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 347.33 > 2.09 > 8 > 4 > 128.71 > 0.5 > 1584.89 > 3981.07 > 199.53 > 3162.28 > 1995.26 > 199.53 > 251.19 > 63.10 > 15.85 > 1000.00 > 316.23 > 1995.26 > 1000.00 > 1000.00 > 3981.07 > 398.11 > 1000.00 > 125.89 > 5011.87 > 158.49 > 501.19 > 3162.28 > 316.23 > 158.49 > 2511.89 > 1995.26 > 19.95 > 2511.89 > 501.19 > 251.19 $$$$ 103904617 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 15 24 1 0 0 0 0 11 24 2 0 0 0 0 M END > 1247 > 103904617 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 325.3 > 2.65 > 7 > 3 > 100.03 > 0.47 > 1584.89 > 3981.07 > 158.49 > 3981.07 > 1584.89 > 316.23 > 794.33 > 158.49 > 50.12 > 1584.89 > 794.33 > 5011.87 > 5011.87 > 158.49 > 3981.07 > 794.33 > 2511.89 > 50.12 > 501.19 > 5011.87 > 794.33 > 3162.28 > 3162.28 > 0.40 > 630.96 > 39.81 > 2511.89 > 3981.07 > 125.89 > 3981.07 > 1584.89 > 630.96 $$$$ 103904618 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 11 22 1 0 0 0 0 7 22 2 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > 1248 > 103904618 > 23647258 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 338.34 > 3.26 > 6 > 3 > 87.14 > 0.75 > 3.16 > 199.53 > 158.49 > 7943.28 > 5.01 > 15.85 > 79.43 > 7943.28 > 398.11 > 6.31 > 3981.07 > 251.19 $$$$ 103904619 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 15 25 1 0 0 0 0 11 25 2 0 0 0 0 M END > 1249 > 103904619 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 336.34 > 2.33 > 7 > 4 > 107.37 > 0.18 > 1258.93 > 630.96 > 1995.26 > 7943.28 > 5011.87 > 7943.28 > 31.62 > 7943.28 > 3162.28 > 10000.00 > 10000.00 $$$$ 103904620 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 2 0 0 0 0 2 13 1 0 0 0 0 M END > 1250 > 103904620 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 191.25 > 1.53 > 3 > 2 > 50.94 > 0 > 2511.89 > 10000.00 $$$$ 103904621 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 13 24 1 0 0 0 0 9 24 2 0 0 0 0 M END > 1251 > 103904621 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 327.38 > -0.89 > 7 > 4 > 113.16 > 0.09 > 6309.57 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 31.62 > 7943.28 > 3162.28 > 10000.00 > 10000.00 $$$$ 103904622 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 12 23 1 0 0 0 0 8 23 2 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 3 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 1252 > 103904622 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 352.34 > 2.31 > 8 > 4 > 116.6 > 1 > 5.01 > 19.95 > 0.13 $$$$ 103904623 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 15 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > 1253 > 103904623 > 23647270 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 340.31 > 2.53 > 7 > 4 > 107.37 > 1 > 2.00 > 5.01 > 79.43 $$$$ 103904624 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 12 23 1 0 0 0 0 8 23 2 0 0 0 0 6 24 1 0 0 0 0 2 24 2 0 0 0 0 M END > 1254 > 103904624 > 23647257 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 320.35 > 3.05 > 6 > 3 > 87.14 > 1 > 1.26 > 6.31 $$$$ 103904625 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 11 23 1 0 0 0 0 6 23 2 0 0 0 0 4 24 1 0 0 0 0 24 25 2 0 0 0 0 2 25 1 0 0 0 0 M END > 1259 > 103904625 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 423.29 > 1.86 > 7 > 2 > 101.79 > 0 > 100000.00 > 2511.89 $$$$ 103904626 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 11 20 1 0 0 0 0 6 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 M END > 1260 > 103904626 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 379.64 > 3.64 > 5 > 2 > 67.66 > 0.5 > 1000.00 > 63.10 $$$$ 103904627 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 11 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 1261 > 103904627 > 23647269 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 324.31 > 2.77 > 6 > 3 > 87.14 > 1 > 2.51 > 0.13 > 63.10 $$$$ 103904628 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 12 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > 1262 > 103904628 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 374.84 > 3.13 > 6 > 2 > 83.97 > 0.5 > 3981.07 > 316.23 $$$$ 103904629 Marvin 03131108150D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 26 31 1 0 0 0 0 21 31 2 0 0 0 0 19 32 1 0 0 0 0 14 32 2 0 0 0 0 12 33 2 0 0 0 0 33 34 1 0 0 0 0 9 34 2 0 0 0 0 M END > 1263 > 103904629 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 481.98 > 2.95 > 8 > 4 > 105.65 > 1 > 7.94 > 501.19 $$$$ 103904630 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 M END > 1264 > 103904630 > MFCD01795405 > ACD > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 298.34 > 2.11 > 6 > 2 > 78.34 > 0 > 100000.00 > 3981.07 $$$$ 103904631 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 15 24 1 0 0 0 0 11 24 2 0 0 0 0 M END > 1265 > 103904631 > 23647247 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 320.35 > 2.57 > 6 > 3 > 87.14 > 0.5 > 100000.00 > 50.12 $$$$ 103904632 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 3 0 0 0 0 11 21 1 0 0 0 0 7 21 2 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 2 23 2 0 0 0 0 M END > 1266 > 103904632 > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 306.3 > 2.9 > 6 > 2 > 86.52 > 0.5 > 100.00 > 3162.28 $$$$ 103904633 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 15 24 1 0 0 0 0 11 24 2 0 0 0 0 M END > 1267 > 103904633 > 23647252 > PubChem > 9 > 75 > N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 > 322.32 > 2.33 > 7 > 4 > 107.37 > 1 > 2.00 > 31.62 $$$$ 103904634 Marvin 03131108150D 21 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 6 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 2 0 0 0 0 M CHG 2 17 1 19 -1 M END > 1268 > 103904634 > MFCD08277040 > ACD > 10 > 3 > O=C(NCc1ccccc1)c2cc3cccnc3s2 > 308.31 > 1.53 > 5 > 2 > 109.07 > 0.03 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 25.12 > 25.12 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904635 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 13 20 2 0 0 0 0 20 21 1 0 0 0 0 11 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 3 24 2 0 0 0 0 M END > 1269 > 103904635 > MFCD02742972 > ACD > 10 > 3 > O=C(NCc1ccccc1)c2cc3cccnc3s2 > 341.43 > 2.83 > 4 > 2 > 77.23 > 0 > 3162.28 > 1000.00 $$$$ 103904636 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 12 26 2 0 0 0 0 10 27 2 0 0 0 0 27 28 1 0 0 0 0 7 28 2 0 0 0 0 M END > 1272 > 103904636 > 16129447 > PubChem > 11 > 41 > O=C1CN(C2CCCC2)c3nc(Nc4ccccc4)ncc3N1 > 392.38 > 2.94 > 5 > 4 > 94.72 > 0.62 > 398.11 > 3981.07 > 1584.89 > 158.49 > 100.00 > 2511.89 > 398.11 > 398.11 > 1584.89 > 501.19 > 2511.89 > 2511.89 > 3162.28 > 630.96 > 1995.26 > 3981.07 > 3981.07 > 398.11 > 794.33 > 25.12 > 398.11 > 251.19 > 2511.89 > 3162.28 > 0.79 > 63.10 > 63.10 > 251.19 > 63.10 > 630.96 > 3981.07 > 39.81 > 199.53 > 100.00 > 1000.00 > 39.81 > 1000.00 > 39.81 > 1258.93 > 1258.93 > 6309.57 > 794.33 > 251.19 > 501.19 > 2511.89 > 3162.28 > 158.49 > 63.10 > 158.49 > 39.81 > 199.53 > 199.53 > 316.23 > 501.19 > 316.23 > 15.85 > 1584.89 > 199.53 > 3162.28 > 2511.89 > 7943.28 > 125.89 > 501.19 > 199.53 > 3981.07 $$$$ 103904637 Marvin 03131108150D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 21 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 33 37 2 0 0 0 0 37 38 1 0 0 0 0 19 38 2 0 0 0 0 M END > 1286 > 103904637 > 25211575 > PubChem > 11 > 41 > O=C1CN(C2CCCC2)c3nc(Nc4ccccc4)ncc3N1 > 518.54 > 2.67 > 8 > 4 > 141.5 > 0.2 > 2511.89 > 3981.07 > 1584.89 > 2511.89 > 31.62 > 2511.89 > 1258.93 > 100.00 > 1584.89 > 1258.93 > 3981.07 > 3981.07 > 2511.89 > 6309.57 > 501.19 > 3981.07 > 3981.07 > 2.00 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 7.94 > 1.58 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 158.49 > 630.96 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 3981.07 > 3162.28 > 1258.93 > 398.11 > 2511.89 > 3162.28 > 39.81 > 3162.28 > 1995.26 > 630.96 > 3981.07 > 1584.89 > 1995.26 > 3162.28 > 3162.28 > 19.95 > 2511.89 > 1995.26 > 1995.26 > 1258.93 > 2.51 > 3162.28 > 1584.89 > 630.96 > 10000.00 > 3981.07 > 7943.28 > 1000.00 > 1995.26 > 630.96 > 6309.57 > 2511.89 > 7943.28 > 1.58 > 10000.00 > 3162.28 > 125.89 > 6309.57 > 1584.89 > 1584.89 > 2511.89 > 1.26 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 1995.26 > 3981.07 $$$$ 103904638 Marvin 03131108150D 38 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 12 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 10 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 3 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > 1292 > 103904638 > 410703 > MDDR > 11 > 41 > O=C1CN(C2CCCC2)c3nc(Nc4ccccc4)ncc3N1 > 521.65 > 2.29 > 8 > 2 > 102.93 > 0.12 > 7943.28 > 501.19 > 2511.89 > 6309.57 > 79.43 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 630.96 > 3162.28 > 3981.07 > 1995.26 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 125.89 > 1584.89 > 501.19 > 1258.93 > 10000.00 > 1584.89 > 3981.07 > 3981.07 > 7943.28 > 1995.26 > 2511.89 > 3162.28 > 1584.89 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 5.01 > 251.19 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 251.19 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 158.49 > 199.53 > 7943.28 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 7943.28 > 794.33 > 3162.28 > 7943.28 > 2511.89 > 7943.28 > 2511.89 > 10000.00 > 1000.00 > 3981.07 > 630.96 > 7943.28 > 6309.57 > 3162.28 > 316.23 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 794.33 > 1995.26 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 398.11 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 630.96 > 1584.89 > 3162.28 > 3981.07 > 251.19 > 1258.93 > 10000.00 > 630.96 $$$$ 103904639 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 12 22 2 0 0 0 0 10 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 2 0 0 0 0 M END > 1294 > 103904639 > 11 > 41 > O=C1CN(C2CCCC2)c3nc(Nc4ccccc4)ncc3N1 > 323.39 > 3.01 > 4 > 3 > 82.7 > 0.09 > 3981.07 > 3981.07 > 1584.89 > 2511.89 > 3162.28 > 2511.89 > 1000.00 > 2511.89 > 1584.89 > 1258.93 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 1000.00 > 3162.28 > 199.53 > 6309.57 > 3162.28 > 31.62 > 2511.89 > 2511.89 > 3162.28 > 1258.93 > 3162.28 > 3981.07 > 398.11 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 1584.89 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 3162.28 > 794.33 > 3162.28 > 1995.26 > 316.23 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 501.19 > 2511.89 > 5011.87 > 6309.57 > 2511.89 > 3981.07 > 1584.89 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904640 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 12 26 2 0 0 0 0 10 27 2 0 0 0 0 27 28 1 0 0 0 0 7 28 2 0 0 0 0 M END > 1295 > 103904640 > 11 > 41 > O=C1CN(C2CCCC2)c3nc(Nc4ccccc4)ncc3N1 > 391.39 > 3.72 > 4 > 3 > 82.69 > 0.11 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 1584.89 > 1000.00 > 3981.07 > 3981.07 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 501.19 > 2511.89 > 501.19 > 6309.57 > 3162.28 > 50.12 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 5011.87 > 3981.07 > 501.19 > 2511.89 > 794.33 > 3162.28 > 3162.28 > 1995.26 > 3162.28 > 630.96 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 1995.26 > 1000.00 > 3981.07 > 1258.93 > 1000.00 > 1584.89 > 5011.87 > 3162.28 > 3162.28 > 398.11 > 2511.89 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 1000.00 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904641 Marvin 03131108150D 37 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 12 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 10 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 3 36 1 0 0 0 0 36 37 2 0 0 0 0 M END > 1302 > 103904641 > 11 > 41 > O=C1CN(C2CCCC2)c3nc(Nc4ccccc4)ncc3N1 > 506.64 > 4.66 > 7 > 2 > 99.69 > 0.01 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 2511.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1995.26 > 1584.89 > 1000.00 > 1258.93 > 10000.00 > 6309.57 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7.94 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 12.59 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 5011.87 > 2511.89 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1995.26 > 7943.28 > 3162.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 3162.28 > 5011.87 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 630.96 $$$$ 103904642 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 16 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M END > 1305 > 103904642 > 11 > 41 > O=C1CN(C2CCCC2)c3nc(Nc4ccccc4)ncc3N1 > 346.41 > 1.37 > 6 > 3 > 117 > 0.03 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 794.33 > 10000.00 > 1258.93 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 10000.00 $$$$ 103904643 Marvin 03131108150D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 25 31 1 0 0 0 0 12 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 10 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 3 37 1 0 0 0 0 37 38 2 0 0 0 0 M END > 1306 > 103904643 > 24765714 > PubChem > 11 > 41 > O=C1CN(C2CCCC2)c3nc(Nc4ccccc4)ncc3N1 > 522.64 > 2.58 > 8 > 2 > 106.17 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 5011.87 > 12.59 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 50.12 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 3162.28 > 1258.93 > 10000.00 > 630.96 $$$$ 103904644 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 17 28 2 0 0 0 0 15 29 2 0 0 0 0 29 30 1 0 0 0 0 9 30 1 0 0 0 0 12 30 2 0 0 0 0 M END > 1312 > 103904644 > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 406.43 > 3.69 > 7 > 1 > 79.66 > 0.44 > 3981.07 > 1584.89 > 794.33 > 5.01 > 3981.07 > 1995.26 > 1995.26 > 2511.89 > 1000.00 > 251.19 > 316.23 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 501.19 > 199.53 > 15.85 > 398.11 > 79.43 > 794.33 > 25.12 > 316.23 > 1000.00 > 2511.89 > 2511.89 > 5011.87 > 3981.07 > 125.89 > 398.11 > 3981.07 > 2511.89 > 2511.89 > 3162.28 > 316.23 > 251.19 > 251.19 > 6309.57 > 398.11 > 630.96 > 3981.07 > 2511.89 > 3162.28 > 1258.93 > 316.23 > 794.33 > 3162.28 > 316.23 > 5011.87 > 316.23 > 1000.00 > 158.49 > 630.96 > 5011.87 > 2511.89 > 1258.93 > 2511.89 > 5011.87 > 3162.28 > 501.19 > 398.11 > 3981.07 $$$$ 103904645 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 2 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 14 29 2 0 0 0 0 M END > 1313 > 103904645 > 11560418 > PubChem > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 401.44 > 3.13 > 5 > 3 > 120.06 > 0.29 > 1584.89 > 2.51 > 1584.89 > 3162.28 > 3981.07 > 794.33 > 7.94 > 5011.87 > 1995.26 > 630.96 > 1995.26 > 3981.07 > 1584.89 > 6309.57 > 3981.07 > 501.19 > 630.96 > 1995.26 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 3981.07 > 3162.28 > 158.49 > 501.19 > 1000.00 > 794.33 > 39.81 > 2511.89 > 3162.28 > 39.81 > 630.96 > 1258.93 > 3162.28 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 630.96 > 316.23 > 1995.26 > 3162.28 > 6309.57 > 2511.89 > 316.23 > 630.96 > 1000.00 > 1584.89 > 794.33 > 3162.28 > 1584.89 > 19.95 > 1584.89 > 2511.89 > 6309.57 > 2511.89 > 3981.07 > 501.19 > 1584.89 > 3981.07 > 3981.07 $$$$ 103904646 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 9 18 2 0 0 0 0 13 18 1 0 0 0 0 7 19 1 0 0 0 0 3 19 2 0 0 0 0 M END > 1314 > 103904646 > MFCD02363934 > ACD > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 251.28 > 2.82 > 4 > 1 > 47.04 > 0.01 > 63095.73 > 3162.28 > 63095.73 > 7943.28 > 25118.86 > 50118.72 > 7943.28 > 12589.25 > 1000.00 > 794.33 > 5011.87 > 31622.78 > 2511.89 > 794.33 > 50118.72 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 12589.25 > 25118.86 > 25118.86 > 7943.28 > 12589.25 > 31622.78 > 25118.86 > 39810.72 > 50118.72 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 50118.72 > 79432.82 > 15848.93 > 1584.89 > 19952.62 > 10000.00 > 100000.00 > 1584.89 > 39810.72 > 19952.62 > 25118.86 > 39810.72 > 15848.93 > 31622.78 > 10000.00 > 12589.25 > 1000.00 > 39810.72 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 50.12 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 19952.62 > 1258.93 > 100000.00 > 6309.57 > 2511.89 > 19952.62 > 10000.00 $$$$ 103904647 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 21 30 2 0 0 0 0 19 31 2 0 0 0 0 31 32 1 0 0 0 0 16 32 2 0 0 0 0 M END > 1316 > 103904647 > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 448.9 > 3.17 > 5 > 3 > 102.41 > 0.18 > 3981.07 > 199.53 > 2511.89 > 6309.57 > 501.19 > 6309.57 > 5011.87 > 398.11 > 398.11 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 398.11 > 1584.89 > 2511.89 > 2511.89 > 2511.89 > 5011.87 > 2511.89 > 5011.87 > 1258.93 > 3162.28 > 3981.07 > 39.81 > 7943.28 > 158.49 > 630.96 > 100.00 > 158.49 > 6309.57 > 100.00 > 3162.28 > 1995.26 > 50.12 > 3162.28 > 100000.00 > 7943.28 > 1995.26 > 3162.28 > 5011.87 > 501.19 > 5011.87 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1000.00 > 1995.26 > 63.10 > 5011.87 > 398.11 > 79.43 > 6309.57 > 1584.89 > 1258.93 > 2511.89 > 2511.89 > 2511.89 > 1258.93 > 7943.28 > 100.00 > 501.19 > 316.23 > 1995.26 > 3162.28 > 6309.57 > 7943.28 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 1000.00 > 3162.28 > 7943.28 > 794.33 > 3162.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 630.96 > 2511.89 > 10000.00 > 7943.28 > 5011.87 > 3981.07 > 2511.89 > 6309.57 > 1584.89 > 3162.28 > 5011.87 > 3162.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 630.96 > 6309.57 > 1584.89 > 1995.26 > 316.23 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 1584.89 > 1258.93 > 3162.28 > 630.96 $$$$ 103904648 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 30 31 1 0 0 0 0 23 31 2 0 0 0 0 21 32 2 0 0 0 0 32 33 1 0 0 0 0 18 33 2 0 0 0 0 M END > 1317 > 103904648 > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 442.51 > 3.47 > 5 > 2 > 79.63 > 0.11 > 6309.57 > 7943.28 > 2511.89 > 1258.93 > 1000.00 > 6309.57 > 5011.87 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 1258.93 > 1995.26 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 630.96 > 7943.28 > 501.19 > 1258.93 > 398.11 > 501.19 > 1995.26 > 630.96 > 3981.07 > 794.33 > 3162.28 > 7943.28 > 3162.28 > 1995.26 > 7943.28 > 3981.07 > 6309.57 > 5011.87 > 199.53 > 316.23 > 10000.00 > 6309.57 > 1258.93 > 3162.28 > 794.33 > 3981.07 > 3981.07 > 1258.93 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 1258.93 > 7943.28 > 7943.28 > 6309.57 > 2511.89 > 3981.07 > 1000.00 > 7943.28 > 3162.28 > 2511.89 > 7943.28 > 630.96 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 2511.89 > 10000.00 > 1995.26 > 5011.87 > 1584.89 > 2511.89 > 7943.28 > 5011.87 > 1258.93 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 5011.87 > 3981.07 > 1584.89 > 3981.07 > 7943.28 $$$$ 103904649 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 16 23 2 0 0 0 0 14 24 1 0 0 0 0 10 24 2 0 0 0 0 M END > 1318 > 103904649 > 11210054 > PubChem > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 342.42 > 2.68 > 6 > 1 > 67.35 > 0.44 > 794.33 > 7943.28 > 5.01 > 398.11 > 1000.00 > 501.19 > 39.81 > 1258.93 > 199.53 > 251.19 > 794.33 > 12.59 > 1995.26 > 79.43 > 501.19 > 1000.00 > 2511.89 > 1000.00 > 19.95 > 39.81 > 199.53 > 251.19 > 1000.00 > 2511.89 > 2511.89 > 501.19 > 3981.07 > 7943.28 > 1258.93 > 7943.28 > 3.98 > 1584.89 > 1584.89 > 794.33 > 1000.00 > 3981.07 > 50.12 > 39.81 > 501.19 > 1995.26 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 158.49 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 251.19 > 1995.26 > 1584.89 > 794.33 > 1258.93 > 1584.89 > 2511.89 > 501.19 > 1258.93 > 316.23 > 794.33 > 1258.93 > 158.49 > 1258.93 > 1584.89 > 794.33 > 501.19 > 316.23 > 10000.00 > 25.12 > 19.95 > 630.96 > 316.23 > 63.10 > 1000.00 > 39.81 > 158.49 > 1000.00 > 1258.93 > 316.23 > 398.11 > 398.11 > 3981.07 > 2511.89 > 630.96 > 5011.87 > 3981.07 > 12.59 > 1995.26 > 3162.28 > 1995.26 > 19.95 > 1584.89 > 1258.93 > 19.95 > 3162.28 > 1000.00 > 79.43 > 501.19 > 7943.28 > 10000.00 > 5011.87 > 316.23 > 316.23 > 630.96 > 79.43 > 501.19 > 3981.07 > 398.11 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 501.19 > 630.96 > 10000.00 > 6309.57 > 1584.89 > 794.33 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 794.33 > 251.19 > 125.89 > 125.89 > 1584.89 > 630.96 > 7943.28 > 1584.89 > 79.43 > 1995.26 > 3981.07 > 1258.93 > 1258.93 > 12.59 > 630.96 $$$$ 103904650 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 2 0 0 0 0 19 30 2 0 0 0 0 30 31 1 0 0 0 0 16 31 2 0 0 0 0 M END > 1320 > 103904650 > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 414.46 > 2.51 > 5 > 3 > 102.41 > 0.09 > 3981.07 > 7943.28 > 2511.89 > 251.19 > 1258.93 > 6309.57 > 5011.87 > 1000.00 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 794.33 > 3981.07 > 7943.28 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 5011.87 > 1584.89 > 125.89 > 398.11 > 316.23 > 1000.00 > 1584.89 > 1995.26 > 794.33 > 3162.28 > 7943.28 > 3981.07 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 251.19 > 7943.28 > 6309.57 > 398.11 > 7943.28 > 1584.89 > 3981.07 > 5011.87 > 1000.00 > 5011.87 > 1258.93 > 1995.26 > 1584.89 > 6309.57 > 3162.28 > 6309.57 > 794.33 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 1995.26 > 1995.26 > 2511.89 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 3162.28 > 2511.89 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 1258.93 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 251.19 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 7943.28 $$$$ 103904651 Marvin 03131108150D 26 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 2 0 0 0 0 14 25 2 0 0 0 0 25 26 1 0 0 0 0 11 26 2 0 0 0 0 M END > 1322 > 103904651 > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 341.36 > 3.29 > 3 > 2 > 67.16 > 0.12 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 1995.26 > 5011.87 > 398.11 > 158.49 > 794.33 > 7943.28 > 3162.28 > 1995.26 > 794.33 > 2511.89 > 316.23 > 199.53 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1995.26 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 316.23 > 79.43 > 7943.28 > 39.81 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 1995.26 > 1995.26 > 398.11 > 1584.89 > 1995.26 > 50.12 > 10000.00 > 630.96 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 5011.87 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 3981.07 > 158.49 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 10000.00 > 630.96 $$$$ 103904652 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 12 17 1 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 3 19 2 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 1324 > 103904652 > 237113 > MDDR > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 327.38 > 4.41 > 4 > 1 > 47.04 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 501.19 > 1584.89 > 10000.00 > 1995.26 > 5011.87 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 100.00 > 316.23 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 794.33 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1258.93 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 398.11 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 3162.28 > 1584.89 > 1258.93 > 10000.00 $$$$ 103904653 Marvin 03131108150D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 7 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 3 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 1326 > 103904653 > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 344.29 > 2.17 > 7 > 2 > 91.52 > 0.67 > 3981.07 > 39.81 > 199.53 $$$$ 103904654 Marvin 03131108150D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 7 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 3 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 1327 > 103904654 > 12 > 16 > O=C1NCc2c1cccc2c3ccc(Nc4oc5ccccc5n4)cc3 > 359.3 > 2.9 > 7 > 1 > 74.73 > 1 > 630.96 > 15.85 > 50.12 $$$$ 103904655 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 9 23 1 0 0 0 0 23 24 2 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 1332 > 103904655 > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 348.36 > 1.76 > 6 > 3 > 96.11 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 2511.89 > 794.33 > 63.10 > 63.10 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 501.19 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 79.43 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1000.00 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 158.49 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 5011.87 > 630.96 $$$$ 103904656 Marvin 03131108150D 12 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 M END > 1333 > 103904656 > 44586040 > PubChem > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 161.16 > 0.48 > 2 > 2 > 71.77 > 0 > 63095.73 > 10000.00 > 15848.93 > 63095.73 > 25118.86 > 79432.82 > 39810.72 > 15848.93 > 25118.86 > 12589.25 > 39810.72 > 31622.78 > 15848.93 > 50118.72 > 15848.93 > 25118.86 > 7943.28 > 25118.86 > 50118.72 > 25118.86 > 50118.72 > 100000.00 > 100000.00 > 50118.72 > 100000.00 > 79432.82 > 25118.86 > 19952.62 > 39810.72 > 31622.78 > 1258.93 > 31622.78 > 100000.00 > 15848.93 > 79432.82 > 31622.78 > 79432.82 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 19952.62 > 15848.93 > 19952.62 > 15848.93 > 25118.86 > 19952.62 > 31622.78 > 79432.82 > 31622.78 > 31622.78 > 31622.78 $$$$ 103904657 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 17 24 2 0 0 0 0 M END > 1335 > 103904657 > 23570850 > PubChem > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 363.24 > 3.03 > 3 > 3 > 83.8 > 0.38 > 1000.00 > 19.95 > 2511.89 > 6309.57 > 100.00 > 125.89 > 1000.00 > 398.11 > 2511.89 > 316.23 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 2511.89 > 7943.28 > 6309.57 > 6309.57 > 1995.26 > 3981.07 > 5011.87 > 2511.89 > 5011.87 > 1258.93 > 1995.26 > 1258.93 > 25.12 > 125.89 > 1.00 > 1584.89 > 1258.93 > 3.98 > 5.01 > 100.00 > 1584.89 > 10000.00 > 1995.26 > 5.01 > 3162.28 > 1584.89 > 7943.28 > 794.33 > 5011.87 > 10.00 > 19.95 > 10.00 > 5011.87 > 3162.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 3.98 > 19.95 > 50.12 > 199.53 > 630.96 > 1995.26 > 501.19 > 5011.87 > 1995.26 > 3162.28 > 501.19 > 501.19 > 794.33 > 100.00 > 794.33 > 630.96 > 794.33 > 630.96 > 7943.28 > 199.53 > 7943.28 > 630.96 > 6309.57 > 158.49 > 794.33 > 19.95 > 316.23 > 1995.26 > 316.23 > 125.89 > 2.00 > 398.11 > 316.23 > 1584.89 > 794.33 > 6309.57 > 6309.57 > 199.53 > 100.00 > 398.11 > 7943.28 > 1584.89 > 501.19 > 398.11 > 3981.07 > 3981.07 > 1584.89 > 5011.87 > 2511.89 > 7943.28 > 2511.89 > 7943.28 > 2511.89 > 3981.07 > 5011.87 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1.26 > 39.81 > 1584.89 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 50.12 > 1000.00 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 2511.89 > 630.96 $$$$ 103904658 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 2 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 12 26 1 0 0 0 0 26 27 2 0 0 0 0 9 28 1 0 0 0 0 5 28 2 0 0 0 0 M END > 1337 > 103904658 > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 375.38 > 0.89 > 6 > 4 > 115.97 > 0.21 > 1000.00 > 794.33 > 2511.89 > 6309.57 > 1258.93 > 794.33 > 5011.87 > 398.11 > 2511.89 > 794.33 > 79.43 > 1995.26 > 398.11 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 3981.07 > 7943.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 501.19 > 1584.89 > 398.11 > 794.33 > 63.10 > 1584.89 > 1258.93 > 31.62 > 158.49 > 199.53 > 1584.89 > 10000.00 > 1995.26 > 63.10 > 3162.28 > 1584.89 > 7943.28 > 794.33 > 1258.93 > 1995.26 > 1995.26 > 1258.93 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 50.12 > 158.49 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 100.00 > 1258.93 > 1258.93 > 199.53 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 630.96 > 7943.28 > 5011.87 > 6309.57 > 3981.07 > 5011.87 > 50.12 > 199.53 > 794.33 > 794.33 > 1995.26 > 63.10 > 1995.26 > 199.53 > 1584.89 > 1584.89 > 501.19 > 3162.28 > 2511.89 > 1584.89 > 630.96 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 5.01 > 251.19 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 6309.57 > 630.96 $$$$ 103904659 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 5 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 1338 > 103904659 > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 335.19 > 3.5 > 2 > 3 > 69.81 > 0.12 > 7943.28 > 794.33 > 2511.89 > 6309.57 > 1258.93 > 1584.89 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2511.89 > 3162.28 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 398.11 > 199.53 > 1000.00 > 1.58 > 1584.89 > 1258.93 > 125.89 > 630.96 > 1584.89 > 1584.89 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 5011.87 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 63.10 > 501.19 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 1258.93 > 7943.28 > 1584.89 > 501.19 > 3981.07 > 3162.28 > 3162.28 > 7943.28 > 10000.00 > 316.23 > 7943.28 > 3981.07 > 6309.57 > 3981.07 > 5011.87 > 1000.00 > 3162.28 > 2511.89 > 1995.26 > 15.85 > 1995.26 > 199.53 > 1584.89 > 1584.89 > 7943.28 > 3162.28 > 2511.89 > 630.96 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 50.12 > 39.81 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 7943.28 > 630.96 $$$$ 103904660 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 2 0 0 0 0 M END > 1339 > 103904660 > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 401.25 > 3.45 > 5 > 2 > 78.09 > 0 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 1258.93 > 10000.00 > 5011.87 > 10000.00 > 10000.00 $$$$ 103904661 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 M END > 1349 > 103904661 > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 285.73 > 2.96 > 2 > 2 > 57.78 > 0.03 > 7943.28 > 3981.07 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 501.19 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 398.11 > 3162.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 199.53 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 10000.00 $$$$ 103904662 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 2 26 2 0 0 0 0 M END > 1351 > 103904662 > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 387.22 > 3.1 > 5 > 3 > 86.88 > 0.15 > 7943.28 > 2511.89 > 1258.93 > 50.12 > 5011.87 > 398.11 > 2511.89 > 794.33 > 501.19 > 1995.26 > 398.11 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 158.49 > 15.85 > 12.59 > 39.81 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 3.16 > 6309.57 > 7943.28 > 1584.89 > 100.00 > 1258.93 > 7943.28 > 39.81 > 6309.57 > 7943.28 > 3981.07 > 100.00 > 7943.28 > 5011.87 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 1258.93 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 630.96 $$$$ 103904663 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 M END > 1359 > 103904663 > MFCD07613184 > ACD > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 255.25 > 2.46 > 2 > 2 > 57.78 > 0.01 > 7943.28 > 1584.89 > 2511.89 > 6309.57 > 2511.89 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 10000.00 > 199.53 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 2511.89 > 1584.89 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 7943.28 > 3981.07 > 1000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103904664 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 M END > 1360 > 103904664 > MFCD08714094 > ACD > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 271.7 > 2.92 > 2 > 2 > 57.78 > 0.02 > 7943.28 > 501.19 > 2511.89 > 6309.57 > 1258.93 > 3162.28 > 5011.87 > 2511.89 > 794.33 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 3981.07 > 1584.89 > 1584.89 > 1258.93 > 2511.89 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 50.12 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1000.00 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 3981.07 > 1995.26 > 158.49 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904665 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 M END > 1361 > 103904665 > MFCD00264853 > ACD > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 271.7 > 2.92 > 2 > 2 > 57.78 > 0.01 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 5011.87 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 158.49 > 3162.28 > 100000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 10000.00 $$$$ 103904666 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 5 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 M END > 1362 > 103904666 > 24768216 > PubChem > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 345.19 > 2.92 > 2 > 3 > 69.81 > 0.05 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 316.23 > 10000.00 > 1.26 > 1584.89 > 1258.93 > 398.11 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 100.00 > 1000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 50.12 > 50.12 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 316.23 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904667 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 15 19 2 0 0 0 0 5 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 M END > 1367 > 103904667 > 22337591 > PubChem > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 300.74 > 2.84 > 2 > 3 > 69.81 > 0.02 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 794.33 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904668 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 2 0 0 0 0 12 23 1 0 0 0 0 8 23 2 0 0 0 0 M END > 1368 > 103904668 > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 308.38 > 3.34 > 5 > 3 > 78.52 > 0.5 > 199.53 > 3162.28 $$$$ 103904669 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 11 22 1 0 0 0 0 7 22 2 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 2 0 0 0 0 M END > 1369 > 103904669 > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 321.31 > 2.66 > 6 > 3 > 91.41 > 0.5 > 50.12 > 3162.28 $$$$ 103904670 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 11 22 1 0 0 0 0 7 22 2 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 2 0 0 0 0 M END > 1370 > 103904670 > 13 > 43 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 321.31 > 2.66 > 6 > 3 > 91.41 > 0.5 > 125.89 > 3162.28 $$$$ 103904671 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 7 29 1 0 0 0 0 3 29 2 0 0 0 0 M END > 1406 > 103904671 > 15 > 10 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 393.44 > 2.05 > 4 > 3 > 113.34 > 0 > 2511.89 > 3162.28 > 2511.89 > 3162.28 > 5011.87 > 3981.07 > 3162.28 > 1000.00 > 3162.28 > 1584.89 > 1584.89 > 2511.89 > 3162.28 > 3162.28 > 2511.89 > 3162.28 > 3162.28 > 3981.07 > 1584.89 > 1995.26 > 5011.87 > 1000.00 > 3162.28 > 1995.26 > 1584.89 > 1995.26 > 1000.00 > 3162.28 > 1584.89 > 1000.00 > 1258.93 > 2511.89 > 2511.89 > 3162.28 > 3162.28 $$$$ 103904672 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 9 28 1 0 0 0 0 3 28 2 0 0 0 0 M END > 1408 > 103904672 > 45908781 > PubChem > 15 > 10 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 374.39 > 2.8 > 5 > 1 > 77.75 > 0.02 > 7943.28 > 1000.00 > 6309.57 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 398.11 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904673 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 11 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 2 0 0 0 0 7 25 1 0 0 0 0 M END > 1410 > 103904673 > 15 > 10 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 332.36 > 2.72 > 5 > 3 > 75.28 > 0.05 > 125.89 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 2511.89 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1258.93 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 251.19 > 316.23 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 5011.87 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 1258.93 > 1000.00 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 2511.89 > 7943.28 > 5011.87 > 630.96 > 6309.57 > 630.96 > 5011.87 > 501.19 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 630.96 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 3981.07 > 1258.93 > 7943.28 $$$$ 103904674 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 1414 > 103904674 > 15 > 10 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 344.37 > 2.82 > 4 > 1 > 68.52 > 0 > 2511.89 > 5011.87 $$$$ 103904675 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 7 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 1415 > 103904675 > 46435372 > PubChem > 15 > 10 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 344.37 > 2.82 > 4 > 1 > 68.52 > 0.02 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 251.19 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904676 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 1417 > 103904676 > 64790 > PubChem > 16 > 11 > O=C1NS(=O)(=O)c2ccccc12 > 217.63 > 1.02 > 3 > 1 > 63.24 > 0 > 63095.73 > 79432.82 > 100000.00 > 31622.78 > 19952.62 > 19952.62 > 25118.86 > 25118.86 > 50118.72 > 31622.78 > 63095.73 > 100000.00 > 79432.82 > 50118.72 > 63095.73 > 79432.82 > 100000.00 > 19952.62 > 63095.73 > 50118.72 > 79432.82 $$$$ 103904677 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 M END > 1420 > 103904677 > 16 > 11 > O=C1NS(=O)(=O)c2ccccc12 > 399.68 > 4.76 > 2 > 2 > 72.19 > 0.13 > 7943.28 > 398.11 > 2511.89 > 3162.28 > 1258.93 > 158.49 > 3981.07 > 398.11 > 2511.89 > 794.33 > 6309.57 > 3981.07 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 1258.93 > 501.19 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 2511.89 > 1584.89 > 3162.28 > 794.33 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 6309.57 > 794.33 > 1584.89 > 6309.57 > 1995.26 > 100.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 251.19 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 1258.93 > 2511.89 > 1584.89 > 6309.57 > 316.23 > 794.33 > 1584.89 > 19.95 > 7943.28 > 6309.57 > 501.19 > 2511.89 > 6309.57 > 7943.28 > 1995.26 > 1258.93 > 3981.07 > 3981.07 > 5011.87 > 398.11 > 3162.28 > 5011.87 > 1584.89 > 1258.93 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 1584.89 > 2511.89 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3981.07 > 398.11 > 1258.93 > 6309.57 > 1995.26 > 501.19 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 5011.87 > 1584.89 > 1995.26 > 501.19 > 1000.00 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 2511.89 > 630.96 $$$$ 103904678 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 27 33 2 0 0 0 0 M END > 1423 > 103904678 > 16 > 11 > O=C1NS(=O)(=O)c2ccccc12 > 467.56 > 4.83 > 5 > 3 > 101.29 > 0.04 > 1258.93 > 501.19 > 5011.87 > 1584.89 > 6309.57 > 3162.28 > 5011.87 > 6309.57 > 1995.26 > 2511.89 > 2511.89 > 1995.26 > 5011.87 > 5011.87 > 1584.89 > 1995.26 > 5011.87 > 6309.57 > 6309.57 > 1995.26 > 6309.57 > 2511.89 > 2511.89 > 6309.57 > 6309.57 $$$$ 103904679 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > 1425 > 103904679 > 15567171 > PubChem > 16 > 11 > O=C1NS(=O)(=O)c2ccccc12 > 217.63 > 1.02 > 3 > 1 > 63.24 > 0 > 50118.72 > 50118.72 > 100000.00 > 31622.78 $$$$ 103904680 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 M END > 1426 > 103904680 > MFCD08723631 > ACD > 16 > 11 > O=C1NS(=O)(=O)c2ccccc12 > 269.34 > 2.86 > 3 > 2 > 53.49 > 0.5 > 251.19 > 5011.87 $$$$ 103904681 Marvin 03131108150D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 10 19 2 0 0 0 0 19 20 1 0 0 0 0 7 20 2 0 0 0 0 M END > 1427 > 103904681 > 46873764 > PubChem > 17 > 2 > C(N1CCC1)c2ccccc2 > 271.35 > 0.77 > 3 > 1 > 40.54 > 0.02 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3162.28 > 3981.07 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 3162.28 > 6309.57 > 6309.57 > 3981.07 > 3162.28 > 316.23 > 3981.07 $$$$ 103904682 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 1442 > 103904682 > 44632634 > PubChem > 19 > 73 > O=C(CCc1c[nH]c2ccccc12)Nc3cncc(C=Cc4ccncc4)c3 > 352.45 > 2.58 > 2 > 2 > 61.02 > 0.18 > 1000.00 > 79.43 > 398.11 > 1995.26 > 501.19 > 2511.89 > 1584.89 > 3981.07 > 125.89 > 39.81 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1995.26 > 6309.57 > 3162.28 > 630.96 > 2511.89 > 2511.89 > 3162.28 > 2511.89 > 794.33 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 3981.07 > 1995.26 > 63.10 > 3981.07 > 2511.89 > 158.49 > 6309.57 > 3162.28 > 63.10 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 15.85 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 158.49 > 2511.89 > 3981.07 > 1258.93 $$$$ 103904683 Marvin 03131108150D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 20 29 1 0 0 0 0 16 29 2 0 0 0 0 M END > 1443 > 103904683 > 10172738 > PubChem > 19 > 73 > O=C(CCc1c[nH]c2ccccc12)Nc3cncc(C=Cc4ccncc4)c3 > 383.45 > 2.01 > 4 > 3 > 96.69 > 0.13 > 3981.07 > 3981.07 > 1000.00 > 6309.57 > 1584.89 > 2511.89 > 5011.87 > 1584.89 > 251.19 > 251.19 > 3981.07 > 1995.26 > 1995.26 > 3162.28 > 3981.07 > 1258.93 > 1995.26 > 1995.26 > 3162.28 > 1995.26 > 3162.28 > 5011.87 > 3981.07 > 1995.26 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 1995.26 > 1258.93 > 1995.26 > 12.59 > 5011.87 > 501.19 > 316.23 > 3981.07 > 1995.26 > 15.85 > 1584.89 > 3162.28 > 3162.28 > 6309.57 > 3162.28 > 2511.89 > 79.43 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 1258.93 > 100.00 > 630.96 > 398.11 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 3.98 > 3162.28 > 5011.87 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 2511.89 > 2511.89 > 316.23 > 1000.00 > 3981.07 > 3162.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 2511.89 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 3981.07 > 5011.87 > 100.00 > 501.19 > 2511.89 > 5011.87 > 251.19 > 630.96 > 1995.26 > 19.95 > 1584.89 > 1584.89 > 6309.57 > 501.19 > 3981.07 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 5011.87 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 2511.89 > 1258.93 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 251.19 > 501.19 > 1584.89 > 1995.26 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 3162.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3981.07 > 6309.57 > 1584.89 > 3981.07 > 3981.07 $$$$ 103904684 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 17 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 1513 > 103904684 > 343725 > MDDR > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 392.43 > 1.78 > 5 > 3 > 90.27 > 0.38 > 251.19 > 3981.07 > 1584.89 > 158.49 > 794.33 > 39.81 > 5011.87 > 2511.89 > 2511.89 > 2511.89 > 25.12 > 39.81 > 3.16 > 63.10 > 3981.07 > 5011.87 > 3162.28 > 1258.93 > 794.33 > 1000.00 > 3162.28 > 19.95 > 19.95 > 1995.26 > 316.23 > 1995.26 > 125.89 > 158.49 > 630.96 > 25.12 > 3981.07 > 3162.28 > 3981.07 > 25.12 > 501.19 > 251.19 > 100.00 > 199.53 > 1995.26 > 251.19 > 6.31 > 6309.57 > 79.43 > 3162.28 > 1258.93 > 2511.89 > 1584.89 > 3981.07 > 5.01 > 1584.89 > 316.23 > 79.43 > 1000.00 > 5011.87 > 1000.00 > 50.12 > 100.00 > 2511.89 > 50.12 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 1584.89 > 7943.28 > 1995.26 > 1584.89 > 39.81 > 19.95 > 1258.93 > 199.53 > 158.49 > 1584.89 > 3981.07 > 1258.93 > 158.49 > 630.96 > 125.89 > 100.00 > 31.62 > 3162.28 > 100.00 > 199.53 > 12.59 > 6309.57 > 316.23 > 794.33 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 3162.28 > 1258.93 > 10000.00 > 7943.28 > 10.00 > 10000.00 > 5011.87 > 1000.00 > 1000.00 > 630.96 > 1995.26 > 7943.28 > 1995.26 > 1000.00 > 100.00 > 63.10 > 1584.89 > 501.19 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 398.11 > 7943.28 > 10000.00 > 31.62 > 10000.00 > 199.53 > 7943.28 > 1584.89 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 251.19 > 3981.07 > 100.00 > 63.10 > 125.89 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 630.96 > 1995.26 > 1995.26 > 3162.28 > 3981.07 > 100.00 > 3981.07 > 1258.93 $$$$ 103904685 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 M END > 1518 > 103904685 > 16665630 > PubChem > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 338.38 > 2.7 > 3 > 3 > 83.8 > 0.05 > 7943.28 > 1258.93 > 794.33 > 6309.57 > 316.23 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 2511.89 > 630.96 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1258.93 > 6309.57 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 1000.00 > 3981.07 > 10000.00 > 1995.26 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 199.53 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 3162.28 > 2511.89 > 10000.00 > 7943.28 > 630.96 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 1000.00 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 2511.89 > 10000.00 $$$$ 103904686 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 M END > 1519 > 103904686 > 16666093 > PubChem > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 372.82 > 3.37 > 3 > 3 > 83.8 > 0.07 > 7943.28 > 7943.28 > 398.11 > 6309.57 > 6309.57 > 5011.87 > 1000.00 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 1258.93 > 398.11 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1995.26 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 251.19 > 10000.00 > 3162.28 > 3162.28 > 1000.00 > 7943.28 > 3981.07 > 251.19 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 1995.26 > 5011.87 > 10000.00 > 7943.28 > 501.19 > 5011.87 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 630.96 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 1000.00 > 10000.00 $$$$ 103904687 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 M END > 1521 > 103904687 > 23433004 > PubChem > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 393.49 > 2.06 > 6 > 3 > 103.17 > 0.03 > 7943.28 > 125.89 > 2511.89 > 6309.57 > 1258.93 > 3981.07 > 5011.87 > 2511.89 > 3981.07 > 6309.57 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 251.19 > 6309.57 > 7943.28 > 3981.07 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 3981.07 > 3981.07 > 10000.00 > 1995.26 > 158.49 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904688 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 M END > 1522 > 103904688 > 9903810 > PubChem > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 238.24 > 1.12 > 3 > 2 > 84.66 > 0.09 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 1258.93 > 398.11 > 5011.87 > 398.11 > 2511.89 > 794.33 > 5011.87 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1995.26 > 7943.28 > 3981.07 > 2511.89 > 199.53 > 1584.89 > 1258.93 > 398.11 > 6309.57 > 1995.26 > 3981.07 > 10000.00 > 1995.26 > 79.43 > 3162.28 > 1584.89 > 7943.28 > 2511.89 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 100.00 > 6309.57 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 6309.57 > 5011.87 > 3981.07 > 10000.00 > 630.96 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 158.49 > 6309.57 > 3981.07 > 1000.00 > 39.81 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 3162.28 > 1995.26 > 125.89 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 199.53 > 7943.28 > 25.12 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 398.11 > 1584.89 > 10000.00 > 6309.57 > 1995.26 > 10000.00 > 6309.57 > 5011.87 > 3981.07 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 316.23 > 1000.00 > 1584.89 > 1995.26 > 2511.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904689 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 21 26 1 0 0 0 0 M END > 1524 > 103904689 > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 350.41 > 2.72 > 5 > 2 > 84.24 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 2511.89 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 1258.93 > 7943.28 > 2511.89 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 3981.07 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 398.11 > 7943.28 > 6309.57 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103904690 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 16 35 2 0 0 0 0 35 36 1 0 0 0 0 13 36 2 0 0 0 0 M END > 1525 > 103904690 > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 505.55 > 1.86 > 6 > 3 > 147.47 > 0.05 > 7943.28 > 5011.87 > 1000.00 > 5011.87 > 1258.93 > 3162.28 > 5011.87 > 501.19 > 3981.07 > 6309.57 > 1995.26 > 7943.28 > 2511.89 > 630.96 > 630.96 > 3162.28 > 3162.28 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 1584.89 > 6309.57 > 398.11 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 7943.28 > 3981.07 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 100.00 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 3981.07 > 5011.87 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 10000.00 > 5011.87 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 3981.07 > 10000.00 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 10000.00 $$$$ 103904691 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 1526 > 103904691 > 289858 > MDDR > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 352.43 > 3.09 > 4 > 2 > 84.24 > 0.01 > 5011.87 > 1000.00 > 501.19 > 6309.57 > 1258.93 > 1000.00 > 7943.28 > 6309.57 > 5011.87 > 2511.89 > 10000.00 > 1000.00 > 1000.00 > 10000.00 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3162.28 > 10000.00 > 1258.93 > 1000.00 > 7943.28 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 3981.07 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 $$$$ 103904692 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 M END > 1527 > 103904692 > 16665773 > PubChem > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 338.38 > 2.96 > 3 > 3 > 83.8 > 0 > 7943.28 > 1995.26 > 3981.07 > 6309.57 > 1995.26 > 5011.87 > 1995.26 > 1258.93 > 2511.89 $$$$ 103904693 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 1528 > 103904693 > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 324.38 > 2.4 > 4 > 2 > 84.24 > 0 > 1995.26 > 2511.89 > 3162.28 > 6309.57 > 100000.00 > 1995.26 > 1995.26 > 1995.26 > 3981.07 > 2511.89 > 3162.28 > 3162.28 > 3162.28 > 6309.57 > 3162.28 $$$$ 103904694 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 1529 > 103904694 > 23433024 > PubChem > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 366.46 > 2.8 > 5 > 3 > 99.93 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 3981.07 > 5011.87 > 2511.89 > 2511.89 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 199.53 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 3981.07 > 10000.00 > 1584.89 > 3162.28 > 7943.28 > 3981.07 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 6309.57 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103904695 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 17 26 1 0 0 0 0 13 26 2 0 0 0 0 M END > 1530 > 103904695 > 23433114 > PubChem > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 350.42 > 2.5 > 5 > 3 > 99.93 > 0 > 1258.93 > 10000.00 > 1995.26 > 1258.93 > 1000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 2511.89 > 5011.87 > 10000.00 > 10000.00 $$$$ 103904696 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 19 31 1 0 0 0 0 M END > 1531 > 103904696 > 23432929 > PubChem > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 412.49 > 2.74 > 5 > 2 > 91.14 > 0.67 > 1995.26 > 19.95 > 501.19 $$$$ 103904697 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 M END > 1532 > 103904697 > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 250.3 > 2.36 > 2 > 3 > 78.55 > 0 > 5011.87 > 2511.89 > 3981.07 $$$$ 103904698 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 22 30 2 0 0 0 0 19 30 1 0 0 0 0 M END > 1536 > 103904698 > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 399.49 > 4.14 > 3 > 2 > 79.94 > 0.25 > 1995.26 > 39.81 > 1995.26 > 3162.28 $$$$ 103904699 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 1538 > 103904699 > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 377.48 > 3.72 > 4 > 2 > 78.25 > 0.67 > 5011.87 > 50.12 > 794.33 $$$$ 103904700 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 20 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 1540 > 103904700 > 297073 > MDDR > 20 > 30 > c1ccc(cc1)c2nc3ccccc3[nH]2 > 378.47 > 2.49 > 5 > 2 > 91.14 > 0.33 > 5011.87 > 79.43 > 1258.93 $$$$ 103904701 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 10 26 2 0 0 0 0 M END > 1651 > 103904701 > 22 > 2 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 368.38 > 3.68 > 4 > 2 > 78.76 > 1 > 794.33 > 19.95 > 794.33 $$$$ 103904702 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 7 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 1652 > 103904702 > 23 > 2 > O=C(NCc1ccccc1)c2cc3c(n[nH]c3s2)c4ccccc4 > 363.43 > 4.03 > 3 > 2 > 67.01 > 0.24 > 5011.87 > 2511.89 > 2511.89 > 6309.57 > 316.23 > 398.11 > 794.33 > 199.53 > 158.49 > 794.33 > 5011.87 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 630.96 > 2511.89 > 3162.28 > 1000.00 > 630.96 > 251.19 > 316.23 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1995.26 > 316.23 > 7943.28 > 199.53 > 100.00 > 1584.89 > 199.53 > 10000.00 > 3981.07 > 10.00 > 50.12 > 10000.00 > 1995.26 > 398.11 > 3162.28 > 1584.89 > 7943.28 > 158.49 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 5011.87 > 794.33 > 1995.26 > 100.00 > 1995.26 > 2511.89 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 15.85 > 2511.89 > 1000.00 > 3162.28 > 794.33 > 7943.28 > 501.19 > 1258.93 > 1258.93 > 6309.57 > 251.19 > 5011.87 > 1000.00 > 7943.28 > 7943.28 > 251.19 > 1995.26 > 794.33 > 1995.26 > 63.10 > 1584.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 125.89 > 2511.89 > 6309.57 > 10000.00 > 5011.87 > 2511.89 > 630.96 > 10000.00 > 1584.89 > 501.19 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 1995.26 > 316.23 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904703 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 7 22 1 0 0 0 0 3 22 2 0 0 0 0 M END > 1653 > 103904703 > 23 > 2 > O=C(NCc1ccccc1)c2cc3c(n[nH]c3s2)c4ccccc4 > 310.37 > 3.76 > 4 > 1 > 50.69 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 251.19 > 1584.89 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 630.96 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1000.00 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 39.81 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 63.10 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904704 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 M END > 1660 > 103904704 > MFCD02038595 > ACD > 24 > 15 > O=C(Nc1ccccc1)Nc2ccc(NC(=O)c3csc4ncncc34)cc2 > 274.36 > 3.23 > 2 > 1 > 41.99 > 0.28 > 1000.00 > 398.11 > 251.19 > 316.23 > 3981.07 > 2511.89 > 630.96 > 5011.87 > 501.19 > 794.33 > 630.96 > 3162.28 > 3162.28 > 5011.87 > 630.96 > 3981.07 > 501.19 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 158.49 > 794.33 > 1000.00 > 1995.26 > 794.33 > 1995.26 > 5011.87 > 3981.07 > 1000.00 > 3162.28 > 1995.26 > 1000.00 > 316.23 > 3981.07 > 1000.00 > 5011.87 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 3162.28 > 1584.89 > 1258.93 > 6309.57 > 3162.28 > 3162.28 > 1258.93 > 1000.00 > 398.11 > 6309.57 > 2511.89 > 398.11 > 501.19 > 316.23 > 2511.89 > 3162.28 > 1000.00 > 3162.28 > 1584.89 > 2511.89 > 3981.07 > 3162.28 $$$$ 103904705 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 22 28 2 0 0 0 0 15 29 2 0 0 0 0 29 30 1 0 0 0 0 12 30 2 0 0 0 0 M END > 1661 > 103904705 > 24 > 15 > O=C(Nc1ccccc1)Nc2ccc(NC(=O)c3csc4ncncc34)cc2 > 418.47 > 2.87 > 5 > 4 > 122.03 > 0.14 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 630.96 > 7943.28 > 63.10 > 100.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 251.19 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 5011.87 > 3162.28 > 6.31 > 10000.00 > 1995.26 > 3162.28 > 1584.89 > 100000.00 > 1584.89 > 6309.57 > 10.00 > 6309.57 > 7943.28 > 1995.26 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 398.11 > 316.23 > 5011.87 > 6309.57 > 6309.57 > 5011.87 > 1258.93 > 7943.28 > 3.16 > 6309.57 > 7943.28 > 5011.87 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 199.53 > 251.19 > 6309.57 > 251.19 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 398.11 > 6309.57 > 6309.57 > 7943.28 > 158.49 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 199.53 > 10000.00 > 1584.89 > 199.53 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 1584.89 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 251.19 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904706 Marvin 03131108150D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 10 25 2 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > 1669 > 103904706 > 10456958 > PubChem > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 460.52 > 3 > 6 > 4 > 102.93 > 0.27 > 3981.07 > 3981.07 > 501.19 > 158.49 > 3981.07 > 2511.89 > 3981.07 > 63.10 > 316.23 > 100.00 > 3981.07 > 1584.89 > 3162.28 > 6309.57 > 3981.07 > 1995.26 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 3981.07 > 501.19 > 398.11 > 3162.28 > 1995.26 > 398.11 > 3162.28 > 3981.07 > 79.43 > 1584.89 > 3981.07 > 630.96 > 2511.89 > 2511.89 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 630.96 > 630.96 > 1258.93 > 2511.89 > 1584.89 > 1258.93 > 2511.89 > 2511.89 > 1258.93 > 5011.87 > 630.96 > 1995.26 > 3981.07 > 2511.89 > 1584.89 > 1584.89 > 3162.28 > 1258.93 > 79.43 > 1995.26 > 251.19 > 6309.57 > 2511.89 > 1584.89 > 10.00 > 251.19 > 1584.89 > 3.16 $$$$ 103904707 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 2 17 2 0 0 0 0 6 17 1 0 0 0 0 M END > 1670 > 103904707 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 227.22 > 0.89 > 5 > 3 > 92.93 > 0.06 > 31622.78 > 3981.07 > 2511.89 > 7943.28 > 15848.93 > 79432.82 > 63095.73 > 25118.86 > 10000.00 > 2511.89 > 5011.87 > 1000.00 > 3981.07 > 3981.07 > 31622.78 > 39810.72 > 100000.00 > 15848.93 > 5011.87 > 31622.78 > 31622.78 > 63095.73 > 39810.72 > 6309.57 > 63095.73 > 50118.72 > 7943.28 > 100000.00 > 25118.86 > 15848.93 > 2511.89 > 7943.28 > 25118.86 > 63095.73 > 25118.86 > 100.00 > 199.53 > 3981.07 > 100000.00 > 10000.00 > 50118.72 > 100000.00 > 39810.72 > 1258.93 > 1995.26 > 1584.89 > 501.19 $$$$ 103904708 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 10 26 2 0 0 0 0 M END > 1671 > 103904708 > 45270357 > PubChem > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 348.35 > 3.35 > 5 > 4 > 90.82 > 0.15 > 3981.07 > 1258.93 > 158.49 > 398.11 > 3981.07 > 2511.89 > 3981.07 > 794.33 > 1000.00 > 316.23 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 1258.93 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 1995.26 > 1584.89 > 630.96 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 1258.93 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 1258.93 > 3162.28 > 2511.89 > 1995.26 > 1584.89 > 3162.28 > 3981.07 > 3981.07 > 3162.28 > 1584.89 > 3162.28 > 3162.28 > 251.19 > 501.19 > 2511.89 > 1584.89 > 6309.57 > 2511.89 > 3981.07 > 15.85 > 794.33 > 3981.07 > 15.85 $$$$ 103904709 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 1673 > 103904709 > MFCD00207517 > ACD > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 210.23 > 2.33 > 2 > 2 > 41.13 > 0.01 > 63095.73 > 63095.73 > 10000.00 > 7943.28 > 79432.82 > 6309.57 > 50118.72 > 63095.73 > 25118.86 > 12589.25 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 63095.73 > 10000.00 > 31622.78 > 63095.73 > 6309.57 > 10000.00 > 10000.00 > 5011.87 > 5011.87 > 39810.72 > 79432.82 > 50118.72 > 15848.93 > 50118.72 > 10000.00 > 100000.00 > 50118.72 > 39810.72 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 31622.78 > 10000.00 > 25118.86 > 39810.72 > 7943.28 > 50118.72 > 25118.86 > 39810.72 > 50118.72 > 50118.72 > 50118.72 > 31622.78 > 39810.72 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 12589.25 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 398.11 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 7943.28 > 100000.00 > 12589.25 > 39810.72 > 63095.73 $$$$ 103904710 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 5 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 2 0 0 0 0 M END > 1674 > 103904710 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 224.26 > 2.82 > 2 > 2 > 41.13 > 0 > 63095.73 > 39810.72 > 39810.72 > 25118.86 > 50118.72 > 79432.82 > 31622.78 > 79432.82 > 50118.72 > 31622.78 > 100000.00 > 50118.72 > 19952.62 > 31622.78 > 50118.72 > 50118.72 > 25118.86 > 39810.72 > 50118.72 > 50118.72 > 50118.72 > 31622.78 > 39810.72 > 1584.89 > 50118.72 > 100000.00 > 5011.87 > 19952.62 > 100000.00 $$$$ 103904711 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 10 25 2 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 30 36 2 0 0 0 0 M END > 1675 > 103904711 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 483.49 > 4.59 > 5 > 4 > 99.69 > 0.25 > 1584.89 > 3162.28 > 63.10 > 5011.87 > 2511.89 > 6309.57 > 251.19 > 5011.87 > 5011.87 > 398.11 > 1995.26 > 794.33 > 251.19 > 251.19 > 1995.26 > 1584.89 > 398.11 > 6309.57 > 2511.89 > 10000.00 > 100.00 > 199.53 > 316.23 > 3981.07 > 2511.89 > 2511.89 > 5011.87 > 630.96 > 5011.87 > 1000.00 > 316.23 > 7943.28 > 1584.89 > 316.23 > 1584.89 > 1258.93 > 5011.87 > 1258.93 > 630.96 > 1000.00 > 63.10 > 630.96 > 1995.26 > 2511.89 > 3162.28 > 3162.28 > 1584.89 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 3162.28 > 5011.87 > 794.33 > 501.19 > 1258.93 > 1995.26 > 1258.93 > 316.23 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 2511.89 > 794.33 > 316.23 > 3162.28 > 1584.89 > 1584.89 > 1000.00 > 2511.89 > 10000.00 > 1258.93 > 501.19 > 501.19 > 1995.26 > 5011.87 > 3162.28 > 3162.28 > 2511.89 > 199.53 > 7943.28 > 7943.28 > 630.96 > 2511.89 > 3981.07 > 398.11 > 398.11 > 1995.26 > 6309.57 > 10000.00 > 251.19 > 2511.89 > 1995.26 > 31.62 > 794.33 > 1584.89 > 79.43 > 6309.57 > 630.96 > 7943.28 > 1000.00 > 1584.89 > 10000.00 > 3981.07 > 2511.89 > 3162.28 > 794.33 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 1584.89 > 3162.28 > 1584.89 > 1995.26 > 7943.28 > 398.11 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 199.53 > 125.89 > 1258.93 > 1258.93 > 25.12 > 630.96 $$$$ 103904712 Marvin 03131108150D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 10 25 2 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 1676 > 103904712 > 9981692 > PubChem > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 460.48 > 2 > 6 > 5 > 128.79 > 0.18 > 1584.89 > 3981.07 > 63.10 > 5011.87 > 2511.89 > 6309.57 > 1000.00 > 316.23 > 5011.87 > 398.11 > 1000.00 > 630.96 > 316.23 > 501.19 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 1995.26 > 5011.87 > 125.89 > 501.19 > 251.19 > 2511.89 > 10000.00 > 2511.89 > 5011.87 > 251.19 > 5011.87 > 2511.89 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 1584.89 > 630.96 > 1584.89 > 1995.26 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 1258.93 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1258.93 > 1000.00 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 501.19 > 7943.28 > 1584.89 > 5011.87 > 501.19 > 794.33 > 10000.00 > 1258.93 > 630.96 > 316.23 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 1584.89 > 398.11 > 7943.28 > 7943.28 > 501.19 > 6309.57 > 1584.89 > 398.11 > 2511.89 > 7943.28 > 7943.28 > 3981.07 > 1995.26 > 6309.57 > 1995.26 > 31.62 > 1584.89 > 1584.89 > 251.19 > 1258.93 > 501.19 > 7943.28 > 630.96 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 1995.26 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 316.23 > 1584.89 > 1258.93 > 1258.93 > 100.00 > 630.96 $$$$ 103904713 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 10 25 2 0 0 0 0 19 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > 1677 > 103904713 > 10317442 > PubChem > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 377.35 > 3.49 > 6 > 3 > 116.4 > 0.08 > 6309.57 > 1000.00 > 630.96 > 125.89 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 398.11 > 501.19 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 199.53 > 398.11 > 7943.28 > 10000.00 > 501.19 > 1584.89 > 10000.00 > 2511.89 > 1258.93 > 3981.07 > 7943.28 > 1995.26 > 10000.00 > 3162.28 > 3162.28 > 5011.87 > 5011.87 > 3981.07 > 7943.28 > 7943.28 > 2511.89 > 5011.87 > 5011.87 > 1258.93 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 6309.57 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 1584.89 > 6309.57 > 3162.28 > 1258.93 > 63.10 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 1258.93 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 1995.26 > 1995.26 > 25.12 > 1258.93 > 1584.89 > 6.31 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 10000.00 > 5011.87 > 2511.89 > 6309.57 > 1584.89 > 1584.89 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 19.95 > 630.96 $$$$ 103904714 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 1679 > 103904714 > 10398257 > PubChem > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 212.21 > 1.26 > 4 > 2 > 66.91 > 0.05 > 7943.28 > 2511.89 > 6309.57 > 5011.87 > 2511.89 > 199.53 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 2511.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 1995.26 > 3162.28 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 6309.57 > 1258.93 > 7943.28 > 10000.00 > 2511.89 > 3162.28 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 501.19 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 1995.26 $$$$ 103904715 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 9 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 M END > 1681 > 103904715 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 393.46 > 2.97 > 4 > 2 > 78.5 > 0 > 6309.57 > 1995.26 > 2511.89 > 3981.07 > 5011.87 > 5011.87 $$$$ 103904716 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 15 26 2 0 0 0 0 26 27 1 0 0 0 0 12 27 2 0 0 0 0 M END > 1682 > 103904716 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 379.43 > 2.76 > 4 > 3 > 87.29 > 0 > 6309.57 > 3981.07 > 7943.28 $$$$ 103904717 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 16 27 2 0 0 0 0 27 28 1 0 0 0 0 13 28 2 0 0 0 0 M END > 1685 > 103904717 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 393.46 > 2.97 > 4 > 2 > 78.5 > 0.02 > 7943.28 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 5011.87 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 6309.57 > 10000.00 > 1584.89 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 1000.00 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 1000.00 > 7943.28 > 10000.00 $$$$ 103904718 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 8 23 2 0 0 0 0 M END > 1687 > 103904718 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 301.34 > 2.99 > 3 > 2 > 54.02 > 0.55 > 630.96 > 794.33 > 10000.00 > 7943.28 > 63.10 > 3162.28 > 125.89 > 501.19 > 3162.28 > 1995.26 > 316.23 $$$$ 103904719 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 8 23 2 0 0 0 0 M END > 1688 > 103904719 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 305.31 > 2.91 > 3 > 2 > 54.02 > 0.7 > 158.49 > 794.33 > 10000.00 > 1000.00 > 25.12 > 125.89 > 3.98 > 398.11 > 630.96 > 1584.89 $$$$ 103904720 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 8 23 2 0 0 0 0 M END > 1689 > 103904720 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 321.76 > 3.37 > 3 > 2 > 54.02 > 0.73 > 251.19 > 794.33 > 10000.00 > 794.33 > 63.10 > 630.96 > 19.95 > 501.19 > 1258.93 > 1000.00 > 199.53 $$$$ 103904721 Marvin 03131108150D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 16 27 2 0 0 0 0 27 28 1 0 0 0 0 13 28 2 0 0 0 0 20 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 M END > 1690 > 103904721 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 545.61 > 4.23 > 7 > 3 > 114.99 > 0.01 > 3981.07 > 3162.28 > 1000.00 > 6309.57 > 5011.87 > 2511.89 > 5011.87 > 3162.28 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 5011.87 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 2511.89 > 3981.07 > 6309.57 > 2511.89 > 2511.89 > 25.12 > 2511.89 > 5011.87 > 5011.87 > 5011.87 > 1584.89 > 6309.57 > 3162.28 > 2511.89 > 6309.57 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 2511.89 > 3162.28 > 6309.57 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 6309.57 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 3981.07 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 6309.57 > 10000.00 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 3981.07 > 3981.07 > 2511.89 > 3981.07 > 6309.57 > 1584.89 > 1995.26 > 3981.07 $$$$ 103904722 Marvin 03131108150D 42 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 19 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 15 41 2 0 0 0 0 41 42 1 0 0 0 0 12 42 2 0 0 0 0 M END > 1692 > 103904722 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 560.64 > 5.49 > 7 > 2 > 95.85 > 0.03 > 25.12 > 5011.87 > 1258.93 > 10000.00 > 2511.89 > 10000.00 > 5011.87 > 10000.00 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 1995.26 > 1584.89 > 7943.28 > 10000.00 > 5011.87 > 10000.00 > 1258.93 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 630.96 $$$$ 103904723 Marvin 03131108150D 42 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 21 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 19 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 15 41 2 0 0 0 0 41 42 1 0 0 0 0 12 42 2 0 0 0 0 M END > 1693 > 103904723 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 560.64 > 5.49 > 7 > 2 > 95.85 > 0.02 > 25.12 > 2511.89 > 1258.93 > 6309.57 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1258.93 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 2511.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 5011.87 > 1000.00 > 1995.26 > 1584.89 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 3162.28 $$$$ 103904724 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 14 25 2 0 0 0 0 25 26 1 0 0 0 0 11 26 2 0 0 0 0 M END > 1695 > 103904724 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 344.36 > 3.71 > 4 > 2 > 67.43 > 0.02 > 7943.28 > 7943.28 > 1258.93 > 630.96 > 3162.28 > 3162.28 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 7943.28 $$$$ 103904725 Marvin 03131108150D 45 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 34 39 1 0 0 0 0 24 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 22 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 18 44 2 0 0 0 0 44 45 1 0 0 0 0 15 45 2 0 0 0 0 M END > 1698 > 103904725 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 611.68 > 4.51 > 9 > 4 > 121.75 > 0.05 > 19.95 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 630.96 > 1000.00 > 1258.93 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 251.19 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1258.93 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 3981.07 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904726 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 22 29 2 0 0 0 0 29 30 1 0 0 0 0 17 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 13 32 2 0 0 0 0 32 33 1 0 0 0 0 10 33 2 0 0 0 0 M END > 1699 > 103904726 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 450.48 > 3.67 > 7 > 4 > 109.28 > 0 > 3981.07 > 1584.89 > 1258.93 $$$$ 103904727 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 2 0 0 0 0 M END > 1706 > 103904727 > 19934548 > PubChem > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 224.26 > 2.82 > 2 > 2 > 41.13 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 39.81 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904728 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 8 23 2 0 0 0 0 M END > 1708 > 103904728 > 25 > 40 > O=C1Nc2ccccc2Nc3cc(ccc13)c4ccccc4 > 302.33 > 3.61 > 3 > 3 > 61.36 > 0.33 > 79.43 > 2511.89 > 1995.26 $$$$ 103904729 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 11 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 10 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 1717 > 103904729 > 27 > 2 > O=C1ON=C(C1=Cc2ccc3OCOc3c2)c4ccccc4 > 297.28 > 1.18 > 5 > 2 > 71.09 > 0.13 > 1000.00 > 7943.28 > 2511.89 > 6309.57 > 63.10 > 5011.87 > 5011.87 > 2511.89 > 794.33 > 316.23 > 158.49 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 5011.87 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 2511.89 > 1258.93 > 398.11 > 10000.00 > 1584.89 > 1258.93 > 100.00 > 501.19 > 1995.26 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 3981.07 > 3162.28 > 5011.87 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 5011.87 > 794.33 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 63.10 > 501.19 > 7943.28 > 794.33 > 6309.57 > 7943.28 > 125.89 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 501.19 > 6309.57 > 3981.07 > 5011.87 > 398.11 > 1000.00 > 7943.28 > 10000.00 > 1584.89 > 398.11 > 1995.26 > 158.49 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 398.11 > 10000.00 > 7943.28 > 10000.00 > 3162.28 > 2511.89 > 7943.28 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 79.43 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904730 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 2 0 0 0 0 M END > 1718 > 103904730 > 27 > 2 > O=C1ON=C(C1=Cc2ccc3OCOc3c2)c4ccccc4 > 372.17 > 3.9 > 5 > 0 > 57.12 > 0 > 1995.26 > 7943.28 > 1584.89 > 10000.00 $$$$ 103904731 Marvin 03131108150D 27 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 6 18 2 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 M END > 1719 > 103904731 > 25016188 > PubChem > 28 > 27 > C1CN(CCN1)c2ccc(Nc3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2 > 401.91 > 3.65 > 6 > 2 > 62.31 > 0.12 > 3162.28 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 794.33 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 1995.26 > 3981.07 > 3981.07 > 3981.07 > 794.33 > 3162.28 > 1258.93 > 5011.87 > 2511.89 > 3162.28 > 3162.28 > 31.62 > 794.33 > 3162.28 > 3981.07 > 316.23 > 5011.87 > 3981.07 > 794.33 > 3981.07 > 1995.26 > 3162.28 > 3162.28 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 1000.00 > 1995.26 > 1258.93 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 630.96 > 2511.89 > 2511.89 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 1258.93 > 630.96 > 3981.07 $$$$ 103904732 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 2 0 0 0 0 18 29 1 0 0 0 0 14 29 2 0 0 0 0 12 30 2 0 0 0 0 30 31 1 0 0 0 0 9 31 2 0 0 0 0 M END > 1729 > 103904732 > 28 > 27 > C1CN(CCN1)c2ccc(Nc3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2 > 414.51 > 3.05 > 7 > 3 > 85 > 0.5 > 158.49 > 1000.00 $$$$ 103904733 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 11 17 2 0 0 0 0 9 18 1 0 0 0 0 5 18 2 0 0 0 0 M END > 1737 > 103904733 > 28 > 27 > C1CN(CCN1)c2ccc(Nc3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2 > 245.28 > 1.07 > 6 > 3 > 99.08 > 0.04 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 1584.89 > 794.33 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904734 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 15 2 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 5 18 2 0 0 0 0 M END > 1745 > 103904734 > 28 > 27 > C1CN(CCN1)c2ccc(Nc3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2 > 240.26 > 1.76 > 5 > 2 > 81.65 > 0.5 > 100000.00 > 398.11 $$$$ 103904735 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 1746 > 103904735 > 29 > 22 > O=C(NCc1ccccc1)c2ccc(s2)c3ccc4[nH]ncc4c3 > 209.25 > 2.12 > 2 > 1 > 41.57 > 0.17 > 7943.28 > 25.12 > 794.33 > 63095.73 > 63.10 > 31622.78 > 7943.28 > 1995.26 > 39.81 > 12.59 > 50118.72 > 31622.78 > 79432.82 > 15848.93 > 3981.07 > 3981.07 > 39810.72 > 19952.62 > 7943.28 > 63095.73 > 6309.57 > 63095.73 > 79432.82 > 398.11 > 3162.28 > 10000.00 > 10000.00 > 3981.07 > 2511.89 > 5011.87 > 19952.62 > 12589.25 > 79432.82 > 79432.82 > 31622.78 > 25118.86 > 7943.28 > 19952.62 > 2511.89 > 2511.89 > 125.89 > 6309.57 > 25118.86 > 39810.72 > 251.19 > 12589.25 > 10000.00 > 15848.93 > 50118.72 > 39810.72 > 79432.82 > 2.00 > 31622.78 > 12589.25 > 15848.93 > 12589.25 > 125.89 > 25118.86 > 50118.72 > 3981.07 $$$$ 103904736 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 1752 > 103904736 > 29 > 22 > O=C(NCc1ccccc1)c2ccc(s2)c3ccc4[nH]ncc4c3 > 265.31 > 1.76 > 4 > 2 > 58.04 > 0.07 > 1258.93 > 7943.28 > 100.00 > 2511.89 > 6309.57 > 1258.93 > 25.12 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 1000.00 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 5011.87 > 316.23 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 251.19 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 1000.00 > 1584.89 > 10000.00 > 1995.26 > 3.16 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 5011.87 > 3981.07 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 125.89 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 6309.57 > 10000.00 > 5011.87 > 1995.26 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 2511.89 > 1584.89 > 1584.89 > 501.19 > 6309.57 > 630.96 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 158.49 > 630.96 $$$$ 103904737 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 16 26 1 0 0 0 0 13 26 2 0 0 0 0 26 27 1 0 0 0 0 10 27 2 0 0 0 0 M END > 1755 > 103904737 > 29 > 22 > O=C(NCc1ccccc1)c2ccc(s2)c3ccc4[nH]ncc4c3 > 359.38 > 3.95 > 4 > 3 > 87.24 > 0.07 > 7943.28 > 158.49 > 2511.89 > 6309.57 > 1258.93 > 79.43 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 398.11 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 316.23 > 12.59 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 25.12 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 5011.87 > 1995.26 > 10.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 5011.87 > 10000.00 > 1258.93 > 794.33 > 1584.89 > 6309.57 > 3981.07 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 50.12 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 5011.87 > 1584.89 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 2511.89 > 7943.28 > 1584.89 > 3981.07 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 1584.89 > 630.96 $$$$ 103904738 Marvin 03131108150D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 20 29 2 0 0 0 0 M END > 1756 > 103904738 > 29 > 22 > O=C(NCc1ccccc1)c2ccc(s2)c3ccc4[nH]ncc4c3 > 405.51 > 5.16 > 3 > 2 > 67.01 > 0.18 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 19.95 > 50.12 > 1995.26 > 1258.93 > 7943.28 > 2511.89 > 39.81 > 63.10 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3162.28 > 1584.89 > 1258.93 > 794.33 > 1584.89 > 1258.93 > 19.95 > 7943.28 > 199.53 > 6309.57 > 1995.26 > 31.62 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 501.19 > 1995.26 > 50.12 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 5011.87 > 5011.87 > 25.12 > 1258.93 > 50.12 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 501.19 > 251.19 > 10000.00 > 1258.93 > 3981.07 > 5011.87 > 15.85 > 7.94 > 199.53 > 398.11 > 398.11 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 794.33 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 316.23 > 10000.00 > 1584.89 > 630.96 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 1000.00 > 630.96 $$$$ 103904739 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 23 26 1 0 0 0 0 21 27 1 0 0 0 0 17 27 2 0 0 0 0 20 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 15 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 9 34 1 0 0 0 0 13 34 2 0 0 0 0 M END > 1769 > 103904739 > 30 > 83 > C1CC(C1)Nc2ccnc(Nc3ccc4C5CCC(N5)c4c3)n2 > 474.48 > 2.39 > 6 > 3 > 99.25 > 0.69 > 100.00 > 3981.07 > 316.23 > 15.85 > 630.96 > 63.10 > 3981.07 > 251.19 > 630.96 > 398.11 > 19.95 > 10.00 > 12.59 > 501.19 > 630.96 > 398.11 > 398.11 > 50.12 > 39.81 > 3.98 > 25.12 > 15.85 > 199.53 > 125.89 > 0.63 > 39.81 > 100.00 > 251.19 > 39.81 > 100.00 > 3981.07 > 501.19 > 794.33 > 19.95 > 794.33 > 100.00 > 31.62 > 39.81 > 100.00 > 100.00 > 63.10 > 6309.57 > 19.95 > 125.89 > 79.43 > 1258.93 > 1000.00 > 7.94 > 3.16 > 251.19 > 10.00 > 3.98 > 100.00 > 12.59 > 125.89 > 199.53 > 31.62 > 3.98 > 7943.28 > 6.31 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 25.12 > 7943.28 > 1995.26 > 1584.89 > 5.01 > 251.19 > 1584.89 > 630.96 > 12.59 > 158.49 > 398.11 > 15.85 > 199.53 > 31.62 > 50.12 > 100.00 > 1000.00 > 199.53 > 251.19 > 1995.26 > 316.23 > 15.85 > 50.12 > 3981.07 > 1258.93 > 6309.57 > 501.19 > 63.10 > 158.49 > 316.23 > 158.49 > 199.53 > 199.53 > 15.85 > 251.19 > 501.19 > 3162.28 > 794.33 > 63.10 > 125.89 > 63.10 > 3.16 > 251.19 > 50.12 > 39.81 > 1584.89 > 5011.87 > 6309.57 > 79.43 > 7943.28 > 10000.00 > 5011.87 > 79.43 > 25.12 > 10000.00 > 3.16 > 19.95 > 5011.87 > 3162.28 > 2511.89 > 7943.28 > 1000.00 > 2511.89 > 1584.89 > 6309.57 > 10000.00 > 1995.26 > 794.33 > 1584.89 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 12.59 > 7943.28 > 31.62 > 100.00 > 398.11 > 501.19 > 3162.28 > 12.59 > 251.19 > 63.10 > 398.11 $$$$ 103904740 Marvin 03131108150D 33 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 27 28 1 0 0 0 0 19 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 3 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 17 33 1 0 0 0 0 29 33 1 0 0 0 0 M END > 1851 > 103904740 > MFCD01419163 > ACD > 31 > 16 > O=C(Nc1ccccc1)Nc2ccccc2 > 434.5 > 5.89 > 2 > 2 > 41.13 > 0.18 > 1258.93 > 794.33 > 251.19 > 630.96 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 2511.89 > 794.33 > 3981.07 > 3162.28 > 6309.57 > 1258.93 > 1995.26 > 398.11 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 199.53 > 2511.89 > 2511.89 > 1000.00 > 398.11 > 1258.93 > 5011.87 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 1584.89 > 794.33 > 3981.07 > 1995.26 > 5011.87 > 2511.89 > 1584.89 > 316.23 > 3162.28 > 1258.93 > 3981.07 > 1000.00 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 1000.00 > 501.19 > 6309.57 > 3162.28 > 1258.93 > 1000.00 > 316.23 > 3162.28 > 5011.87 > 630.96 > 3981.07 > 3162.28 > 1258.93 > 3981.07 > 3981.07 $$$$ 103904741 Marvin 03131108150D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 12 27 2 0 0 0 0 27 28 1 0 0 0 0 9 28 2 0 0 0 0 7 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 5 31 2 0 0 0 0 M END > 1852 > 103904741 > 31 > 16 > O=C(Nc1ccccc1)Nc2ccccc2 > 430.38 > 3.51 > 4 > 3 > 92.35 > 0.16 > 7943.28 > 7943.28 > 6309.57 > 1258.93 > 6309.57 > 251.19 > 7943.28 > 6309.57 > 1995.26 > 630.96 > 1584.89 > 251.19 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 125.89 > 15.85 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 7.94 > 10000.00 > 7943.28 > 125.89 > 501.19 > 79.43 > 316.23 > 10000.00 > 1584.89 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1000.00 > 7943.28 > 1258.93 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3981.07 > 1000.00 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 10.00 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2.00 > 1258.93 > 10000.00 > 1584.89 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 19.95 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 6309.57 > 158.49 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1000.00 > 39.81 > 1995.26 > 63.10 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904742 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 16 31 2 0 0 0 0 31 32 1 0 0 0 0 13 32 2 0 0 0 0 M END > 1853 > 103904742 > 15941246 > PubChem > 31 > 16 > O=C(Nc1ccccc1)Nc2ccccc2 > 441.41 > 2.87 > 6 > 4 > 117.32 > 0.38 > 7943.28 > 199.53 > 1258.93 > 1995.26 > 3162.28 > 1.26 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 251.19 > 501.19 > 199.53 > 1000.00 > 3162.28 > 2511.89 > 1000.00 > 7.94 > 6.31 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 630.96 > 7943.28 > 3.16 > 19.95 > 199.53 > 251.19 > 7943.28 > 39.81 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 1995.26 > 1584.89 > 1995.26 > 1.00 > 1584.89 > 1995.26 > 398.11 > 2511.89 > 316.23 > 398.11 > 158.49 > 7943.28 > 10000.00 > 7943.28 > 251.19 > 10000.00 > 7943.28 > 1584.89 > 3162.28 > 7943.28 > 794.33 > 199.53 > 5011.87 > 630.96 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 100.00 > 3981.07 > 1584.89 > 158.49 > 10000.00 > 100.00 > 6.31 > 1000.00 > 630.96 > 7943.28 > 79.43 > 10000.00 > 79.43 $$$$ 103904743 Marvin 03131108150D 52 54 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 29 35 1 0 0 0 0 25 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 36 42 1 0 0 0 0 10 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 8 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 46 52 1 0 0 0 0 M END > 1855 > 103904743 > 31 > 16 > O=C(Nc1ccccc1)Nc2ccccc2 > 708.78 > -0.54 > 10 > 14 > 355.24 > 0.42 > 158.49 > 2511.89 > 39.81 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 199.53 > 199.53 > 7943.28 > 2511.89 > 501.19 > 1995.26 > 1258.93 > 501.19 > 2511.89 > 5011.87 > 1000.00 > 50.12 > 199.53 > 1584.89 > 125.89 > 100.00 > 251.19 > 1258.93 > 3162.28 > 1584.89 > 501.19 > 794.33 > 158.49 > 199.53 > 158.49 > 5011.87 > 1258.93 > 1995.26 > 1584.89 > 1000.00 > 1258.93 > 63.10 > 1995.26 > 158.49 > 1258.93 > 316.23 > 158.49 > 1584.89 > 1584.89 > 199.53 > 125.89 > 398.11 > 398.11 > 7943.28 > 3981.07 > 630.96 > 7943.28 > 316.23 > 100.00 > 5011.87 > 158.49 > 6309.57 > 199.53 > 158.49 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 158.49 > 501.19 > 6309.57 > 1584.89 > 3162.28 > 3162.28 > 3162.28 > 316.23 > 630.96 $$$$ 103904744 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 3 13 2 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 17 32 2 0 0 0 0 32 33 1 0 0 0 0 14 33 2 0 0 0 0 M END > 1857 > 103904744 > 31 > 16 > O=C(Nc1ccccc1)Nc2ccccc2 > 455.44 > 3.42 > 6 > 4 > 103.33 > 0.08 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 1258.93 > 5011.87 > 158.49 > 100.00 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 79.43 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 3162.28 > 3981.07 > 630.96 > 1258.93 > 1000.00 > 31.62 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 3981.07 > 1584.89 > 10000.00 > 1995.26 > 2511.89 > 3162.28 > 1584.89 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1584.89 > 10000.00 > 6309.57 > 630.96 > 1995.26 > 2511.89 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 1995.26 > 3981.07 > 10000.00 > 7943.28 > 1258.93 > 630.96 > 316.23 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 501.19 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 125.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1000.00 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904745 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 11 23 1 0 0 0 0 16 23 2 0 0 0 0 M END > 1858 > 103904745 > 31 > 16 > O=C(Nc1ccccc1)Nc2ccccc2 > 361.25 > 5.46 > 2 > 1 > 52.89 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 794.33 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 1258.93 > 5011.87 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 501.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 501.19 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 19.95 > 7943.28 > 6309.57 > 1584.89 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904746 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 11 21 1 0 0 0 0 14 21 2 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > 1859 > 103904746 > 31 > 16 > O=C(Nc1ccccc1)Nc2ccccc2 > 379.26 > 4.59 > 2 > 2 > 72.19 > 0.11 > 7943.28 > 630.96 > 2511.89 > 6309.57 > 1258.93 > 199.53 > 3162.28 > 2511.89 > 3981.07 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 2511.89 > 2511.89 > 1258.93 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1000.00 > 1584.89 > 3162.28 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 7943.28 > 501.19 > 1584.89 > 10000.00 > 1995.26 > 100.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3162.28 > 251.19 > 7943.28 > 7943.28 > 10000.00 > 794.33 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 251.19 > 3162.28 > 6309.57 > 1584.89 > 630.96 > 5011.87 > 1258.93 > 1258.93 > 3162.28 > 2511.89 > 10000.00 > 630.96 > 1995.26 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 199.53 > 5011.87 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 3981.07 > 5011.87 > 794.33 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 1258.93 > 1995.26 > 251.19 > 1584.89 > 1584.89 > 1000.00 > 2511.89 > 3162.28 > 5011.87 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3981.07 > 501.19 > 1584.89 > 10000.00 > 1000.00 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 316.23 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 3981.07 $$$$ 103904747 Marvin 03131108150D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 M END > 1864 > 103904747 > MFCD00218820 > ACD > 31 > 16 > O=C(Nc1ccccc1)Nc2ccccc2 > 383.67 > 4.92 > 2 > 2 > 49.33 > 0.04 > 7943.28 > 794.33 > 7943.28 > 3162.28 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 10000.00 $$$$ 103904748 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 2 0 0 0 0 9 29 1 0 0 0 0 5 29 2 0 0 0 0 M END > 1866 > 103904748 > 31 > 16 > O=C(Nc1ccccc1)Nc2ccccc2 > 396.37 > 4.76 > 2 > 2 > 58.95 > 1 > 3.16 > 2.51 > 501.19 $$$$ 103904749 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 9 18 1 0 0 0 0 5 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 1890 > 103904749 > 6914613 > PubChem > 32 > 59 > C(COc1cncc(C=Cc2ccncc2)c1)Cc3c[nH]c4ccccc34 > 370.45 > 2.9 > 4 > 2 > 76.82 > 0.19 > 7943.28 > 25.12 > 2511.89 > 6309.57 > 1258.93 > 39.81 > 5011.87 > 398.11 > 2511.89 > 794.33 > 398.11 > 1258.93 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 398.11 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 398.11 > 6309.57 > 31.62 > 794.33 > 25.12 > 1584.89 > 1258.93 > 25.12 > 794.33 > 6309.57 > 3981.07 > 1258.93 > 1995.26 > 3.16 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 1000.00 > 19.95 > 125.89 > 398.11 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1000.00 > 2511.89 > 1995.26 > 15.85 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 3981.07 > 398.11 > 7943.28 > 5011.87 > 3162.28 > 1584.89 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1258.93 > 6309.57 > 3981.07 > 3981.07 > 19.95 > 630.96 > 1000.00 > 1995.26 > 158.49 > 630.96 > 1995.26 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 398.11 > 3981.07 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 501.19 > 1584.89 > 6309.57 > 7943.28 > 3162.28 > 10000.00 > 3981.07 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 31.62 > 100.00 > 1584.89 > 1995.26 > 630.96 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 5011.87 > 630.96 $$$$ 103904750 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 9 18 1 0 0 0 0 5 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 1891 > 103904750 > 10172543 > PubChem > 32 > 59 > C(COc1cncc(C=Cc2ccncc2)c1)Cc3c[nH]c4ccccc34 > 371.43 > 3.19 > 4 > 2 > 71.03 > 0.09 > 7943.28 > 501.19 > 2511.89 > 6309.57 > 1258.93 > 1995.26 > 5011.87 > 398.11 > 2511.89 > 794.33 > 630.96 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 2511.89 > 316.23 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 1258.93 > 398.11 > 7943.28 > 1584.89 > 1258.93 > 501.19 > 7943.28 > 3981.07 > 1584.89 > 10000.00 > 1995.26 > 15.85 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 2511.89 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1995.26 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 3162.28 > 6309.57 > 2511.89 > 1000.00 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 316.23 > 6309.57 > 3981.07 > 3162.28 > 794.33 > 1584.89 > 7943.28 > 10000.00 > 1995.26 > 501.19 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1258.93 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 2511.89 > 1584.89 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904751 Marvin 03131108150D 29 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 1895 > 103904751 > 23647539 > PubChem > 32 > 59 > C(COc1cncc(C=Cc2ccncc2)c1)Cc3c[nH]c4ccccc34 > 400.5 > 3.58 > 4 > 2 > 76.81 > 0.2 > 7943.28 > 2511.89 > 1258.93 > 31.62 > 5011.87 > 398.11 > 398.11 > 794.33 > 316.23 > 199.53 > 1000.00 > 1584.89 > 1584.89 > 5011.87 > 2511.89 > 1584.89 > 1584.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 63.10 > 1995.26 > 63.10 > 251.19 > 199.53 > 1995.26 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 125.89 > 1584.89 > 199.53 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 199.53 > 1995.26 > 79.43 > 1000.00 > 1584.89 > 3162.28 > 1584.89 > 6309.57 > 1584.89 > 3981.07 > 1584.89 > 5011.87 > 1584.89 > 1995.26 > 398.11 > 3162.28 > 630.96 > 199.53 > 5011.87 > 2511.89 > 6309.57 > 7943.28 > 1995.26 > 501.19 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 10000.00 > 1584.89 > 1258.93 > 1584.89 > 1584.89 > 1000.00 > 3162.28 > 2511.89 > 630.96 $$$$ 103904752 Marvin 03131108150D 29 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 1896 > 103904752 > 10216158 > PubChem > 32 > 59 > C(COc1cncc(C=Cc2ccncc2)c1)Cc3c[nH]c4ccccc34 > 400.5 > 3.58 > 4 > 2 > 76.81 > 0.52 > 3981.07 > 2511.89 > 63.10 > 3.98 > 2511.89 > 316.23 > 251.19 > 794.33 > 25.12 > 12.59 > 1000.00 > 1000.00 > 1584.89 > 794.33 > 2511.89 > 794.33 > 2511.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 79.43 > 316.23 > 10.00 > 19.95 > 25.12 > 794.33 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 630.96 > 12.59 > 199.53 > 25.12 > 5011.87 > 794.33 > 1584.89 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 1995.26 > 10.00 > 50.12 > 398.11 > 794.33 > 1584.89 > 3162.28 > 199.53 > 158.49 > 398.11 > 1584.89 > 251.19 > 251.19 > 50.12 > 398.11 > 316.23 > 6.31 > 2511.89 > 158.49 > 398.11 > 7943.28 > 794.33 > 794.33 > 3162.28 > 3981.07 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 100.00 > 1584.89 > 316.23 > 158.49 > 3162.28 > 316.23 > 630.96 $$$$ 103904753 Marvin 03131108150D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 7 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 1899 > 103904753 > 10237750 > PubChem > 32 > 59 > C(COc1cncc(C=Cc2ccncc2)c1)Cc3c[nH]c4ccccc34 > 404.89 > 3.77 > 4 > 2 > 76.82 > 0.1 > 7943.28 > 2511.89 > 1258.93 > 398.11 > 5011.87 > 398.11 > 2511.89 > 251.19 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 10000.00 > 50.12 > 125.89 > 5011.87 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 63.10 > 794.33 > 794.33 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 10.00 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 1995.26 > 7943.28 > 1995.26 > 1258.93 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904754 Marvin 03131108150D 36 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 18 25 1 0 0 0 0 14 25 2 0 0 0 0 25 26 1 0 0 0 0 11 26 2 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 28 36 1 0 0 0 0 31 36 2 0 0 0 0 M END > 1901 > 103904754 > 394208 > MDDR > 32 > 59 > C(COc1cncc(C=Cc2ccncc2)c1)Cc3c[nH]c4ccccc34 > 476.53 > 3.88 > 4 > 3 > 106.16 > 0.69 > 398.11 > 2511.89 > 501.19 > 19.95 > 2.51 > 794.33 > 398.11 > 31.62 > 398.11 > 398.11 > 63.10 > 1000.00 > 316.23 > 50.12 > 398.11 > 398.11 > 794.33 > 39.81 > 3.98 > 316.23 > 398.11 > 1995.26 > 79.43 > 316.23 > 12.59 > 1258.93 > 19.95 > 12.59 > 6.31 > 7.94 > 1584.89 > 50.12 > 31.62 > 199.53 > 1584.89 > 125.89 > 1995.26 > 3162.28 > 100000.00 > 1258.93 > 2511.89 > 199.53 > 5.01 > 5011.87 > 501.19 > 251.19 > 1000.00 > 1995.26 > 125.89 > 1.00 > 2511.89 > 1995.26 > 12.59 > 25.12 > 39.81 > 5.01 > 1000.00 > 12.59 > 199.53 > 1258.93 > 15.85 > 25.12 > 316.23 > 251.19 > 125.89 > 50.12 > 1258.93 > 794.33 > 1258.93 > 39.81 > 501.19 > 251.19 > 398.11 > 39.81 > 316.23 > 1584.89 > 50.12 > 12.59 > 5.01 > 19.95 > 31.62 > 15.85 > 25.12 > 398.11 > 15.85 > 794.33 > 6.31 > 251.19 > 6309.57 > 7.94 > 63.10 > 158.49 > 1995.26 > 398.11 > 316.23 > 63.10 > 501.19 > 398.11 > 158.49 > 251.19 > 398.11 > 1000.00 > 398.11 > 3162.28 > 3981.07 > 2511.89 > 794.33 > 10000.00 > 79.43 > 2511.89 > 1584.89 > 1995.26 > 1.26 > 3.98 > 1584.89 > 10.00 > 398.11 > 1995.26 > 25.12 > 316.23 > 79.43 > 630.96 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 1258.93 > 501.19 > 199.53 > 630.96 $$$$ 103904755 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 10 15 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 1908 > 103904755 > 32 > 59 > C(COc1cncc(C=Cc2ccncc2)c1)Cc3c[nH]c4ccccc34 > 281.36 > 2.77 > 4 > 3 > 79.62 > 0.9 > 398.11 > 316.23 > 2511.89 > 398.11 > 3.16 > 63.10 > 12.59 > 199.53 > 398.11 > 79.43 $$$$ 103904756 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 6 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 17 26 1 0 0 0 0 13 26 2 0 0 0 0 M END > 1924 > 103904756 > 22607190 > PubChem > 32 > 59 > C(COc1cncc(C=Cc2ccncc2)c1)Cc3c[nH]c4ccccc34 > 341.41 > 3.7 > 3 > 1 > 50.8 > 0 > 5011.87 > 1000.00 > 10000.00 > 6309.57 > 3162.28 $$$$ 103904757 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 M END > 1948 > 103904757 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 419.5 > 3.08 > 6 > 1 > 71.23 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 3981.07 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 1000.00 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 3162.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1258.93 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 5011.87 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 15.85 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904758 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 M END > 1953 > 103904758 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 364.38 > 1.9 > 6 > 1 > 77.23 > 0.06 > 7943.28 > 501.19 > 2511.89 > 630.96 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2511.89 > 630.96 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 3162.28 > 398.11 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 501.19 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 6309.57 > 1995.26 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 3162.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 5011.87 > 7943.28 > 15.85 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 1584.89 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1000.00 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904759 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 M END > 1956 > 103904759 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 392.43 > 2.4 > 6 > 2 > 88.23 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 1258.93 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 1995.26 > 1000.00 > 50.12 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 3981.07 > 7943.28 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 1995.26 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 3981.07 > 5011.87 > 2511.89 > 3981.07 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 6309.57 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 15.85 > 10000.00 > 7943.28 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 1584.89 > 79.43 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904760 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 14 26 1 0 0 0 0 17 26 1 0 0 0 0 15 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 27 33 2 0 0 0 0 M END > 1960 > 103904760 > 16050449 > PubChem > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 446.52 > 3.69 > 6 > 2 > 88.23 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 1258.93 > 1258.93 > 2511.89 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 125.89 > 6309.57 > 3981.07 > 31.62 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 7943.28 > 3981.07 > 2511.89 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 2511.89 > 1995.26 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 1995.26 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 3162.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 3162.28 > 316.23 > 10000.00 > 10.00 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904761 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 15 18 1 0 0 0 0 12 19 1 0 0 0 0 8 19 2 0 0 0 0 7 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 6 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 1961 > 103904761 > 16050452 > PubChem > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 408.4 > 2.32 > 6 > 2 > 88.23 > 0.02 > 1584.89 > 7943.28 > 6309.57 > 2511.89 > 794.33 > 1258.93 > 3981.07 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 3162.28 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 2511.89 > 6309.57 > 1995.26 > 1995.26 > 199.53 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 5011.87 > 1584.89 > 1995.26 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 5011.87 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 25.12 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904762 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 12 19 1 0 0 0 0 8 19 2 0 0 0 0 7 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 2 22 1 0 0 0 0 6 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 1962 > 103904762 > 16050453 > PubChem > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 410.42 > 2.56 > 6 > 2 > 88.23 > 0.03 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 5011.87 > 2511.89 > 398.11 > 5011.87 > 3162.28 > 2511.89 > 3981.07 > 3162.28 > 3162.28 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 3981.07 > 3981.07 > 5011.87 > 5011.87 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 3.16 > 1000.00 > 158.49 > 3981.07 > 5011.87 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 5011.87 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 1584.89 > 7943.28 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3162.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1584.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 31.62 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 5011.87 > 5011.87 > 2511.89 > 3981.07 > 3981.07 > 1995.26 > 3981.07 > 3981.07 $$$$ 103904763 Marvin 03131108150D 27 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 21 27 1 0 0 0 0 17 27 2 0 0 0 0 M END > 1967 > 103904763 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 360.39 > 2.85 > 5 > 1 > 68 > 0.08 > 7943.28 > 7943.28 > 2511.89 > 158.49 > 1258.93 > 6309.57 > 3162.28 > 398.11 > 2511.89 > 794.33 > 1000.00 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 251.19 > 398.11 > 50.12 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 199.53 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 2511.89 > 1995.26 > 1584.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 5011.87 > 630.96 > 1000.00 > 3162.28 > 7943.28 > 10000.00 > 2511.89 > 1000.00 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 6309.57 > 630.96 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 501.19 > 3981.07 > 10000.00 > 1584.89 > 2511.89 > 7943.28 > 7.94 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904764 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 12 20 1 0 0 0 0 8 20 2 0 0 0 0 7 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 6 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 1968 > 103904764 > 24947488 > PubChem > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 424.45 > 2.62 > 6 > 2 > 88.23 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 398.11 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 630.96 > 2511.89 > 125.89 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 3981.07 > 1995.26 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 2511.89 > 3162.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 31.62 > 10000.00 > 7943.28 > 794.33 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904765 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 14 28 1 0 0 0 0 17 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 29 35 2 0 0 0 0 M END > 1973 > 103904765 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 490.45 > 3.93 > 7 > 2 > 97.46 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 1000.00 > 1258.93 > 6309.57 > 3981.07 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 794.33 > 6309.57 > 7943.28 > 199.53 > 6.31 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 5011.87 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 3162.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1258.93 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3162.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 10.00 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904766 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 15 24 1 0 0 0 0 18 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 M END > 1974 > 103904766 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 420.48 > 3.09 > 6 > 1 > 77.23 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 794.33 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 6309.57 > 1000.00 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 2511.89 > 501.19 > 25.12 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 630.96 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 5011.87 > 1995.26 > 10000.00 > 3162.28 > 100000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1258.93 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 19.95 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904767 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 9 21 2 0 0 0 0 8 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 7 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > 1975 > 103904767 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 440.45 > 3.13 > 7 > 2 > 97.46 > 0.06 > 7943.28 > 7943.28 > 2511.89 > 501.19 > 1258.93 > 6309.57 > 3162.28 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 1000.00 > 6309.57 > 794.33 > 501.19 > 12.59 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 316.23 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 1258.93 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 1584.89 > 3162.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 630.96 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1258.93 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 12.59 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904768 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 14 25 1 0 0 0 0 17 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 26 32 2 0 0 0 0 M END > 1976 > 103904768 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 435.5 > 1.97 > 7 > 3 > 114.25 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 199.53 > 1258.93 > 6309.57 > 5011.87 > 316.23 > 316.23 > 794.33 > 7943.28 > 6309.57 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 1258.93 > 3162.28 > 199.53 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 794.33 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 1000.00 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 794.33 > 794.33 > 1258.93 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 398.11 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 7.94 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904769 Marvin 03131108150D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 15 23 1 0 0 0 0 11 23 2 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 5 26 1 0 0 0 0 9 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 27 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > 1977 > 103904769 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 468.5 > 3.86 > 7 > 2 > 97.46 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 1000.00 > 1258.93 > 6309.57 > 1995.26 > 398.11 > 2511.89 > 794.33 > 7943.28 > 2511.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1995.26 > 199.53 > 6.31 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 3162.28 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 1000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 3162.28 > 3162.28 > 7943.28 > 10000.00 > 2511.89 > 1584.89 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1584.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 10.00 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904770 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 10 18 1 0 0 0 0 6 18 2 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 2 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > 1978 > 103904770 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 438.47 > 3.17 > 6 > 2 > 88.23 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 794.33 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 3162.28 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 1584.89 > 1995.26 > 50.12 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 501.19 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 3162.28 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 1584.89 > 3981.07 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 794.33 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 19.95 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904771 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 17 23 1 0 0 0 0 15 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 M END > 1980 > 103904771 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 426.87 > 3.27 > 6 > 2 > 88.23 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 3162.28 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 5011.87 > 1000.00 > 63.10 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 501.19 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 6309.57 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 794.33 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1258.93 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 31.62 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904772 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 15 22 1 0 0 0 0 11 22 2 0 0 0 0 10 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 5 25 1 0 0 0 0 9 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 26 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > 1981 > 103904772 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 454.47 > 3.52 > 7 > 2 > 97.46 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 501.19 > 1258.93 > 6309.57 > 3981.07 > 398.11 > 2511.89 > 794.33 > 7943.28 > 2511.89 > 7943.28 > 2511.89 > 2511.89 > 6309.57 > 2511.89 > 1000.00 > 50.12 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 3162.28 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 3162.28 > 5011.87 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 3162.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 15.85 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904773 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 13 25 1 0 0 0 0 16 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 26 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > 1982 > 103904773 > 25016360 > PubChem > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 450.48 > 3.56 > 6 > 2 > 88.23 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 630.96 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 1584.89 > 1000.00 > 39.81 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 5011.87 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7.94 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904774 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 13 20 1 0 0 0 0 9 20 2 0 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 3 23 1 0 0 0 0 7 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 1983 > 103904774 > 25016361 > PubChem > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 424.45 > 3.22 > 6 > 2 > 88.23 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 316.23 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 2511.89 > 3162.28 > 158.49 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 2511.89 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7.94 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904775 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 12 21 1 0 0 0 0 8 21 2 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 2 24 1 0 0 0 0 6 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > 1988 > 103904775 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 438.43 > 3.12 > 7 > 2 > 105.3 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 5011.87 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 1584.89 > 100.00 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 125.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904776 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 9 21 2 0 0 0 0 8 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 7 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 M END > 1989 > 103904776 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 422.46 > 2.92 > 7 > 2 > 97.46 > 0.05 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3981.07 > 2511.89 > 199.53 > 2511.89 > 1995.26 > 2511.89 > 3981.07 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 7943.28 > 3981.07 > 1995.26 > 3162.28 > 1995.26 > 3162.28 > 5011.87 > 3981.07 > 1000.00 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 1258.93 > 0.50 > 50.12 > 79.43 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 7943.28 > 6309.57 > 3981.07 > 2511.89 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 6309.57 > 5011.87 > 5011.87 > 3981.07 > 3162.28 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 15.85 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 6309.57 > 1584.89 > 3981.07 > 3981.07 $$$$ 103904777 Marvin 03131108150D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 16 24 1 0 0 0 0 12 24 2 0 0 0 0 11 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 6 27 1 0 0 0 0 10 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 28 34 2 0 0 0 0 M END > 1990 > 103904777 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 464.54 > 4.12 > 7 > 2 > 97.46 > 0.06 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3981.07 > 2511.89 > 316.23 > 2511.89 > 3981.07 > 2511.89 > 3981.07 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 7943.28 > 3981.07 > 1995.26 > 3162.28 > 1995.26 > 3162.28 > 5011.87 > 3981.07 > 794.33 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 1.58 > 39.81 > 39.81 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 7943.28 > 6309.57 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 6309.57 > 5011.87 > 5011.87 > 3981.07 > 5011.87 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 31.62 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 6309.57 > 1584.89 > 3981.07 > 3981.07 $$$$ 103904778 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 8 20 2 0 0 0 0 7 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 6 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 M END > 1992 > 103904778 > 15981404 > PubChem > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 406.46 > 2.68 > 6 > 2 > 88.23 > 0.04 > 7943.28 > 2511.89 > 1258.93 > 3162.28 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 199.53 > 125.89 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 15.85 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 630.96 $$$$ 103904779 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 12 20 1 0 0 0 0 8 20 2 0 0 0 0 7 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 2 23 1 0 0 0 0 6 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 1993 > 103904779 > 16050450 > PubChem > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 424.45 > 2.89 > 6 > 2 > 88.23 > 0.03 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 3981.07 > 2511.89 > 794.33 > 5011.87 > 2511.89 > 2511.89 > 3981.07 > 3162.28 > 3162.28 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 3162.28 > 5011.87 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 3162.28 > 1995.26 > 0.13 > 199.53 > 39.81 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1995.26 > 3162.28 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1995.26 > 6309.57 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 1258.93 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 12.59 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 5011.87 > 2511.89 > 3981.07 > 3981.07 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904780 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 13 21 1 0 0 0 0 9 21 2 0 0 0 0 8 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 7 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 M END > 1994 > 103904780 > 33 > 73 > c1ccc(cc1)c2nc3cnccn3c2c4ccncn4 > 421.47 > 2.28 > 7 > 3 > 100.26 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 316.23 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 251.19 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103904781 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 15 21 2 0 0 0 0 M END > 2000 > 103904781 > MFCD01568210 > ACD > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 301.77 > 3.44 > 4 > 1 > 69.62 > 0.23 > 3981.07 > 794.33 > 1584.89 > 3162.28 > 3981.07 > 1995.26 > 630.96 > 3981.07 > 1995.26 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 31.62 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 398.11 > 79.43 > 3162.28 > 2511.89 > 2511.89 > 251.19 > 398.11 > 2511.89 > 5011.87 > 501.19 > 3981.07 > 1584.89 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 251.19 > 199.53 > 6309.57 > 3162.28 > 501.19 > 3162.28 > 2511.89 > 3162.28 > 6309.57 > 1258.93 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 5011.87 > 3162.28 > 3162.28 > 1000.00 > 2511.89 > 6309.57 > 125.89 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 630.96 > 5011.87 > 5011.87 > 630.96 > 3162.28 > 25.12 > 2511.89 > 6309.57 > 630.96 > 2511.89 > 5011.87 > 3162.28 > 79.43 > 1000.00 > 63.10 $$$$ 103904782 Marvin 03131108150D 24 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 2 0 0 0 0 M END > 2001 > 103904782 > 24905142 > PubChem > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 319.36 > 2.58 > 5 > 2 > 98.3 > 0.45 > 3981.07 > 1258.93 > 1584.89 > 3162.28 > 1000.00 > 398.11 > 39.81 > 5011.87 > 1000.00 > 1258.93 > 100.00 > 63.10 > 3162.28 > 79.43 > 3981.07 > 1995.26 > 1995.26 > 398.11 > 1584.89 > 1000.00 > 5011.87 > 5.01 > 158.49 > 158.49 > 63.10 > 158.49 > 398.11 > 1000.00 > 316.23 > 630.96 > 2511.89 > 2511.89 > 1258.93 > 125.89 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 630.96 > 316.23 > 398.11 > 5011.87 > 2511.89 > 794.33 > 251.19 > 501.19 > 3162.28 > 1258.93 > 1.26 > 199.53 > 1995.26 > 3981.07 > 1584.89 > 2511.89 > 3162.28 > 794.33 > 794.33 > 2511.89 > 39.81 > 794.33 > 1258.93 > 630.96 > 1584.89 > 2511.89 > 6309.57 > 1258.93 > 15.85 > 398.11 > 63.10 $$$$ 103904783 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 11 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 2004 > 103904783 > MFCD01076570 > ACD > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 281.36 > 3.26 > 4 > 1 > 69.62 > 0.2 > 7943.28 > 3981.07 > 630.96 > 3162.28 > 1258.93 > 6309.57 > 316.23 > 158.49 > 1995.26 > 31.62 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 199.53 > 63.10 > 398.11 > 6309.57 > 1584.89 > 3162.28 > 2511.89 > 10000.00 > 2511.89 > 316.23 > 316.23 > 5011.87 > 10000.00 > 6309.57 > 1584.89 > 3162.28 > 1584.89 > 1584.89 > 10.00 > 5011.87 > 158.49 > 1258.93 > 1584.89 > 1995.26 > 1995.26 > 630.96 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 7943.28 > 199.53 > 630.96 > 1258.93 > 501.19 > 1584.89 > 7.94 > 1995.26 > 3162.28 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 3981.07 > 10.00 > 1995.26 > 6309.57 > 6309.57 > 6309.57 > 1258.93 > 7943.28 > 2511.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 1995.26 > 501.19 > 39.81 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 3.16 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 7943.28 > 199.53 > 10000.00 > 7943.28 > 125.89 > 199.53 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 501.19 > 1995.26 > 3981.07 > 1995.26 > 630.96 > 19.95 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 63.10 > 10000.00 > 251.19 $$$$ 103904784 Marvin 03131108150D 39 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 22 29 2 0 0 0 0 29 30 1 0 0 0 0 20 30 2 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 15 32 2 0 0 0 0 14 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 12 39 1 0 0 0 0 33 39 2 0 0 0 0 M END > 2010 > 103904784 > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 527.62 > 4.69 > 8 > 2 > 126.14 > 0.47 > 7943.28 > 7943.28 > 63.10 > 6309.57 > 63.10 > 6309.57 > 7.94 > 2.00 > 39.81 > 7.94 > 50.12 > 79.43 > 25.12 > 39.81 > 10.00 > 7.94 > 10.00 > 501.19 > 79.43 > 3981.07 > 3162.28 > 3162.28 > 158.49 > 316.23 > 100.00 > 10.00 > 1258.93 > 199.53 > 1584.89 > 5011.87 > 10000.00 > 1584.89 > 39.81 > 316.23 > 158.49 > 3.98 > 1584.89 > 316.23 > 7943.28 > 630.96 > 3162.28 > 7943.28 > 2.00 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 100.00 > 1258.93 > 199.53 > 1584.89 > 158.49 > 1000.00 > 1584.89 > 630.96 > 50.12 > 10000.00 > 158.49 > 3.98 > 1995.26 > 501.19 > 15.85 > 79.43 > 3981.07 > 6309.57 > 1000.00 > 1258.93 > 7943.28 > 1584.89 > 7943.28 > 50.12 > 7943.28 > 7943.28 > 2511.89 > 10000.00 > 2511.89 > 630.96 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 79.43 > 39.81 > 3981.07 > 1584.89 > 1584.89 > 398.11 > 6309.57 > 6309.57 > 10.00 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1.00 > 251.19 > 10000.00 > 79.43 > 31.62 > 7943.28 > 199.53 > 10000.00 > 7943.28 > 31.62 > 794.33 > 3162.28 > 316.23 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1000.00 > 1995.26 > 1584.89 > 630.96 > 7.94 > 1000.00 > 12.59 > 6.31 > 15.85 > 7943.28 > 398.11 > 10.00 > 3981.07 > 39.81 > 5011.87 > 398.11 $$$$ 103904785 Marvin 03131108150D 39 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 22 29 2 0 0 0 0 29 30 1 0 0 0 0 20 30 2 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 15 32 2 0 0 0 0 14 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 12 39 1 0 0 0 0 33 39 2 0 0 0 0 M END > 2012 > 103904785 > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 548.04 > 4.87 > 8 > 2 > 126.14 > 0.51 > 7943.28 > 100.00 > 79.43 > 6309.57 > 10.00 > 5.01 > 63.10 > 25.12 > 50.12 > 125.89 > 251.19 > 31.62 > 63.10 > 25.12 > 158.49 > 3162.28 > 3162.28 > 3162.28 > 316.23 > 199.53 > 158.49 > 3162.28 > 794.33 > 10000.00 > 6309.57 > 63.10 > 501.19 > 15.85 > 7.94 > 794.33 > 1000.00 > 7943.28 > 50.12 > 7943.28 > 7943.28 > 10000.00 > 100.00 > 5011.87 > 501.19 > 1584.89 > 79.43 > 125.89 > 1584.89 > 1000.00 > 79.43 > 10000.00 > 125.89 > 1000.00 > 50.12 > 398.11 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 3981.07 > 7943.28 > 10000.00 > 100.00 > 63.10 > 1258.93 > 6309.57 > 7943.28 > 6309.57 > 199.53 > 100.00 > 3981.07 > 2511.89 > 501.19 > 10000.00 > 3981.07 > 31.62 > 31.62 > 50.12 > 7943.28 > 2511.89 > 2511.89 > 501.19 $$$$ 103904786 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 M END > 2016 > 103904786 > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 236.27 > 2.43 > 2 > 1 > 45.75 > 0.11 > 3162.28 > 501.19 > 1584.89 > 6309.57 > 2511.89 > 2511.89 > 5011.87 > 1995.26 > 1995.26 > 794.33 > 3981.07 > 1995.26 > 1584.89 > 3162.28 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1995.26 > 3162.28 > 794.33 > 3981.07 > 3162.28 > 158.49 > 630.96 > 3162.28 > 3981.07 > 3162.28 > 501.19 > 3981.07 > 630.96 > 3162.28 > 2511.89 > 6309.57 > 2511.89 > 3162.28 > 1584.89 > 3981.07 > 2511.89 > 1584.89 > 7943.28 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 2511.89 > 1995.26 > 2511.89 > 5011.87 > 501.19 > 7943.28 > 3162.28 > 2511.89 > 630.96 > 2511.89 > 100000.00 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 1995.26 > 1584.89 > 794.33 > 5011.87 > 794.33 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 5011.87 > 630.96 > 6309.57 > 2511.89 > 6309.57 > 3162.28 > 6309.57 > 10000.00 > 7943.28 > 1995.26 > 1584.89 > 5011.87 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 6309.57 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 100.00 > 10000.00 > 125.89 > 3981.07 > 7943.28 > 5011.87 > 1995.26 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 398.11 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 794.33 > 3981.07 > 2511.89 > 3981.07 > 2511.89 > 3981.07 > 3162.28 > 1584.89 > 3981.07 > 3981.07 $$$$ 103904787 Marvin 03131108150D 44 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 33 34 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 22 36 2 0 0 0 0 36 37 1 0 0 0 0 19 37 2 0 0 0 0 18 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 16 44 1 0 0 0 0 38 44 2 0 0 0 0 M END > 2020 > 103904787 > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 591.71 > 3.93 > 7 > 2 > 127.19 > 0.21 > 1584.89 > 7943.28 > 7943.28 > 630.96 > 3162.28 > 1258.93 > 6309.57 > 1258.93 > 50.12 > 398.11 > 398.11 > 7943.28 > 6309.57 > 630.96 > 1584.89 > 1584.89 > 3981.07 > 199.53 > 2511.89 > 3981.07 > 3162.28 > 3981.07 > 794.33 > 1258.93 > 1584.89 > 79.43 > 1584.89 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 316.23 > 5011.87 > 1995.26 > 316.23 > 7943.28 > 199.53 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 251.19 > 7943.28 > 794.33 > 125.89 > 1995.26 > 1258.93 > 1584.89 > 12.59 > 1995.26 > 251.19 > 1258.93 > 3981.07 > 6309.57 > 7943.28 > 1258.93 > 7943.28 > 398.11 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 6309.57 > 2511.89 > 31.62 > 39.81 > 31.62 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 1000.00 > 1584.89 > 1584.89 > 10000.00 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 63.10 > 3981.07 > 316.23 > 3981.07 > 3.98 > 1258.93 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 79.43 > 31.62 > 10000.00 > 630.96 $$$$ 103904788 Marvin 03131108150D 44 50 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 33 34 1 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 22 36 2 0 0 0 0 36 37 1 0 0 0 0 19 37 2 0 0 0 0 18 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 16 44 1 0 0 0 0 38 44 2 0 0 0 0 M END > 2024 > 103904788 > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 591.71 > 3.93 > 7 > 2 > 127.19 > 0.23 > 1584.89 > 7943.28 > 7943.28 > 630.96 > 3162.28 > 1258.93 > 6309.57 > 1258.93 > 50.12 > 398.11 > 398.11 > 7943.28 > 6309.57 > 630.96 > 1584.89 > 1584.89 > 3981.07 > 199.53 > 2511.89 > 3981.07 > 3162.28 > 3981.07 > 794.33 > 1258.93 > 1584.89 > 79.43 > 1584.89 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 316.23 > 630.96 > 7943.28 > 10.00 > 7.94 > 1000.00 > 1584.89 > 1995.26 > 5011.87 > 1995.26 > 316.23 > 7943.28 > 199.53 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 251.19 > 7943.28 > 794.33 > 125.89 > 1995.26 > 1258.93 > 1584.89 > 12.59 > 1995.26 > 398.11 > 10000.00 > 1995.26 > 251.19 > 158.49 > 3162.28 > 1258.93 > 3981.07 > 6309.57 > 7943.28 > 1258.93 > 7943.28 > 398.11 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 1258.93 > 199.53 > 3981.07 > 1584.89 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 6309.57 > 2511.89 > 31.62 > 39.81 > 10000.00 > 31.62 > 1258.93 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 1000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 125.89 > 63.10 > 3981.07 > 316.23 > 3981.07 > 3.98 > 1258.93 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 79.43 > 31.62 > 10000.00 > 630.96 $$$$ 103904789 Marvin 03131108150D 18 20 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 M END > 2030 > 103904789 > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 359.17 > 1.62 > 5 > 2 > 89.85 > 0.12 > 7943.28 > 79.43 > 2511.89 > 158.49 > 1258.93 > 251.19 > 5011.87 > 398.11 > 2511.89 > 398.11 > 3162.28 > 1995.26 > 398.11 > 1584.89 > 1584.89 > 2511.89 > 10000.00 > 3981.07 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 630.96 > 5011.87 > 1000.00 > 5011.87 > 10000.00 > 1584.89 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 630.96 > 10000.00 > 7943.28 > 1258.93 > 1584.89 > 10000.00 > 1995.26 > 15.85 > 3162.28 > 1584.89 > 7943.28 > 630.96 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 31.62 > 5011.87 > 316.23 > 2511.89 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 1000.00 > 1584.89 > 6309.57 > 3162.28 > 6309.57 > 1258.93 > 1584.89 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 794.33 > 1000.00 > 3981.07 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1000.00 > 794.33 > 7943.28 > 100.00 > 10000.00 > 7943.28 > 1000.00 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 1995.26 > 1995.26 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 2511.89 > 630.96 $$$$ 103904790 Marvin 03131108150D 39 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 22 29 2 0 0 0 0 29 30 1 0 0 0 0 20 30 2 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 15 32 2 0 0 0 0 14 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 12 39 1 0 0 0 0 33 39 2 0 0 0 0 M END > 2043 > 103904790 > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 592.49 > 4.95 > 8 > 2 > 126.14 > 1 > 3.16 > 3.98 $$$$ 103904791 Marvin 03131108150D 39 44 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 22 28 2 0 0 0 0 28 29 1 0 0 0 0 20 29 2 0 0 0 0 18 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 15 32 2 0 0 0 0 14 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 12 39 1 0 0 0 0 33 39 2 0 0 0 0 M END > 2044 > 103904791 > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 552 > 4.59 > 8 > 2 > 126.14 > 1 > 10.00 > 39.81 $$$$ 103904792 Marvin 03131108150D 40 45 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 22 29 2 0 0 0 0 29 30 1 0 0 0 0 20 30 2 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 15 33 2 0 0 0 0 14 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 12 40 1 0 0 0 0 34 40 2 0 0 0 0 M END > 2047 > 103904792 > 34 > 49 > C1CCC(CC1)n2nc(c3ccc(Nc4oc5ccccc5n4)cc3)c6cncnc26 > 566.03 > 5.07 > 8 > 2 > 126.14 > 1 > 7.94 > 125.89 $$$$ 103904793 Marvin 03131108150D 28 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 2048 > 103904793 > MFCD00088853 > ACD > 35 > 4 > O=C(NCCCCCCNC(=O)Nc1cccnc1)Nc2cccnc2 > 384.48 > 0.98 > 4 > 4 > 108.04 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 1584.89 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 316.23 > 7943.28 > 10000.00 > 79.43 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 501.19 > 1258.93 > 10000.00 $$$$ 103904794 Marvin 03131108150D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 2049 > 103904794 > 11846126 > PubChem > 35 > 4 > O=C(NCCCCCCNC(=O)Nc1cccnc1)Nc2cccnc2 > 297.31 > 0.75 > 6 > 2 > 113.92 > 0.04 > 7943.28 > 1258.93 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 7.94 > 19.95 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 316.23 > 3981.07 > 7943.28 > 7943.28 > 1584.89 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904795 Marvin 03131108150D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 2051 > 103904795 > MFCD00368477 > ACD > 35 > 4 > O=C(NCCCCCCNC(=O)Nc1cccnc1)Nc2cccnc2 > 356.42 > 0.96 > 4 > 4 > 108.04 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 31.62 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 1258.93 > 10000.00 > 630.96 $$$$ 103904796 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 22 30 1 0 0 0 0 2 30 1 0 0 0 0 19 30 2 0 0 0 0 M END > 2052 > 103904796 > 18450596 > PubChem > 36 > 12 > O=C(NCCCn1ccnc1)C=Cc2cncc3c(csc23)c4ccccc4 > 482.4 > 3.08 > 4 > 2 > 85.83 > 0.29 > 7943.28 > 7943.28 > 50.12 > 6309.57 > 1258.93 > 6309.57 > 63.10 > 5.01 > 63.10 > 0.40 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 12.59 > 15.85 > 63.10 > 1584.89 > 25.12 > 3162.28 > 3981.07 > 3981.07 > 158.49 > 398.11 > 251.19 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1000.00 > 1584.89 > 1584.89 > 3.16 > 10000.00 > 7943.28 > 39.81 > 1584.89 > 7943.28 > 31.62 > 2511.89 > 3162.28 > 501.19 > 7943.28 > 125.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 199.53 > 1258.93 > 100.00 > 398.11 > 1584.89 > 15.85 > 1995.26 > 7943.28 > 10000.00 > 3162.28 > 1584.89 > 1000.00 > 7943.28 > 0.79 > 5011.87 > 6309.57 > 6309.57 > 3981.07 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 158.49 > 3162.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 630.96 > 1995.26 > 63.10 > 0.79 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 630.96 > 7943.28 > 10000.00 > 5011.87 > 3.16 > 50.12 > 10000.00 > 1000.00 > 501.19 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 3.16 > 1584.89 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 31.62 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 158.49 > 630.96 > 1995.26 > 79.43 > 31.62 > 1258.93 > 7943.28 > 1584.89 > 398.11 > 3981.07 > 1258.93 > 10.00 > 10000.00 $$$$ 103904797 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 2 0 0 0 0 M END > 2056 > 103904797 > MFCD00452700 > ACD > 36 > 12 > O=C(NCCCn1ccnc1)C=Cc2cncc3c(csc23)c4ccccc4 > 220.61 > 2.01 > 2 > 1 > 54.6 > 0.04 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 398.11 > 5011.87 > 2511.89 > 3981.07 > 6309.57 > 316.23 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 316.23 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1000.00 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 79.43 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904798 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 M END > 2064 > 103904798 > 37 > 4 > O=C1C=C(N=C2N1NC=C2c3ccccc3)c4ccncc4 > 270.33 > 1.7 > 4 > 2 > 66.38 > 0.15 > 630.96 > 50.12 > 7943.28 > 501.19 > 2511.89 > 630.96 > 1258.93 > 39.81 > 5011.87 > 398.11 > 2511.89 > 794.33 > 158.49 > 199.53 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 1000.00 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 5011.87 > 1584.89 > 3981.07 > 10000.00 > 1584.89 > 1258.93 > 1000.00 > 7943.28 > 5011.87 > 10000.00 > 1995.26 > 19.95 > 3162.28 > 1584.89 > 3981.07 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 398.11 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 3162.28 > 2.51 > 251.19 > 1584.89 > 3981.07 > 3162.28 > 2511.89 > 79.43 > 501.19 > 1995.26 > 7943.28 > 1258.93 > 2511.89 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 630.96 > 3981.07 > 794.33 > 794.33 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 5011.87 > 501.19 > 10000.00 > 5011.87 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 794.33 > 630.96 $$$$ 103904799 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 2065 > 103904799 > 37 > 4 > O=C1C=C(N=C2N1NC=C2c3ccccc3)c4ccncc4 > 302.33 > 1.08 > 4 > 0 > 48.8 > 0.4 > 125.89 > 1258.93 > 2511.89 > 5011.87 > 31.62 > 3162.28 > 15.85 > 7943.28 > 100.00 > 10000.00 $$$$ 103904800 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 6 15 1 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 2066 > 103904800 > 37 > 4 > O=C1C=C(N=C2N1NC=C2c3ccccc3)c4ccncc4 > 284.27 > -0.44 > 6 > 1 > 83.89 > 0.4 > 316.23 > 10000.00 > 3162.28 > 7943.28 > 25.12 > 1995.26 > 5.01 > 7943.28 > 50.12 > 10000.00 $$$$ 103904801 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 13 25 1 0 0 0 0 9 25 2 0 0 0 0 M END > 2069 > 103904801 > 38 > 11 > N(c1ccccc1)c2ncccn2 > 355.41 > 2.94 > 6 > 1 > 81.18 > 0.22 > 3981.07 > 3981.07 > 31.62 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 794.33 > 2511.89 > 3162.28 > 2511.89 > 6309.57 > 3981.07 > 316.23 > 398.11 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1000.00 > 3981.07 > 3162.28 > 630.96 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 794.33 > 3981.07 > 794.33 > 2511.89 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1584.89 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 794.33 > 398.11 > 2511.89 > 3162.28 > 501.19 > 501.19 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 1000.00 > 501.19 > 501.19 > 3981.07 > 199.53 $$$$ 103904802 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 2071 > 103904802 > 38 > 11 > N(c1ccccc1)c2ncccn2 > 210.23 > 1.66 > 3 > 1 > 56.21 > 0 > 79432.82 > 39810.72 > 50118.72 > 79432.82 > 100000.00 > 31622.78 > 50118.72 > 79432.82 > 50118.72 > 79432.82 > 15848.93 $$$$ 103904803 Marvin 03131108150D 43 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 2 0 0 0 0 41 42 1 0 0 0 0 33 42 2 0 0 0 0 31 43 1 0 0 0 0 27 43 2 0 0 0 0 M END > 2073 > 103904803 > 11519818 > PubChem > 38 > 11 > N(c1ccccc1)c2ncccn2 > 573.59 > 5.42 > 6 > 3 > 96.24 > 1 > 12.59 > 5.01 > 199.53 > 19.95 $$$$ 103904804 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 2 20 2 0 0 0 0 M END > 2076 > 103904804 > MFCD00733553 > ACD > 38 > 11 > N(c1ccccc1)c2ncccn2 > 302.78 > 4.11 > 3 > 2 > 45.15 > 0 > 1000.00 > 3162.28 > 2511.89 > 7943.28 $$$$ 103904805 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 M END > 2077 > 103904805 > MFCD00094706 > ACD > 38 > 11 > N(c1ccccc1)c2ncccn2 > 171.2 > 1.77 > 3 > 1 > 51.8 > 0 > 3981.07 > 15848.93 $$$$ 103904806 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 6 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 2079 > 103904806 > 298460 > MDDR > 39 > 12 > C1CCC(CC1)Nc2cncc(Nc3ccccc3)n2 > 340.42 > 1.85 > 6 > 4 > 118.95 > 0.47 > 158.49 > 3162.28 > 1584.89 > 1258.93 > 1000.00 > 1000.00 > 1000.00 > 100.00 > 1584.89 > 794.33 > 3162.28 > 1995.26 > 1584.89 > 630.96 > 1584.89 > 2511.89 > 3162.28 > 199.53 > 1995.26 > 630.96 > 1000.00 > 398.11 > 1995.26 > 3162.28 > 12.59 > 10.00 > 501.19 > 1258.93 > 19.95 > 50.12 > 3981.07 > 1584.89 > 3162.28 > 199.53 > 3162.28 > 2511.89 > 2511.89 > 2511.89 > 10.00 > 1258.93 > 398.11 > 1995.26 > 794.33 > 158.49 > 79.43 > 398.11 > 1258.93 > 316.23 > 79.43 > 63.10 > 398.11 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 316.23 > 79.43 > 1000.00 > 1258.93 > 7943.28 > 125.89 > 10.00 > 7943.28 > 7943.28 > 316.23 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 3162.28 > 100.00 > 1995.26 > 1258.93 > 199.53 > 125.89 > 25.12 > 7943.28 > 158.49 > 501.19 > 251.19 > 251.19 > 1000.00 > 6.31 > 15.85 > 125.89 > 125.89 > 630.96 > 398.11 > 398.11 > 1995.26 > 63.10 > 100.00 > 100.00 > 1000.00 > 501.19 > 2511.89 > 794.33 > 63.10 > 50.12 > 1258.93 > 100.00 > 398.11 > 1000.00 > 39.81 > 251.19 > 501.19 > 125.89 > 63.10 > 125.89 > 1000.00 > 125.89 > 158.49 > 794.33 > 79.43 > 79.43 > 3981.07 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 10.00 > 19.95 > 10.00 > 3.16 > 5.01 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 63.10 > 2511.89 > 1584.89 > 5011.87 > 316.23 > 251.19 > 794.33 > 3981.07 $$$$ 103904807 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 16 25 1 0 0 0 0 9 25 2 0 0 0 0 M END > 2086 > 103904807 > 39 > 12 > C1CCC(CC1)Nc2cncc(Nc3ccccc3)n2 > 359.85 > 2.91 > 5 > 4 > 106.06 > 0.21 > 3981.07 > 3162.28 > 2511.89 > 1584.89 > 1584.89 > 2511.89 > 3981.07 > 3981.07 > 100.00 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 5011.87 > 100.00 > 501.19 > 1000.00 > 316.23 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 3162.28 > 3981.07 > 1995.26 > 251.19 > 3981.07 > 3981.07 > 3162.28 > 398.11 > 6309.57 > 1584.89 > 1584.89 > 251.19 > 6309.57 > 2511.89 > 1000.00 > 2511.89 > 1584.89 > 398.11 > 316.23 > 251.19 > 794.33 > 1258.93 > 6309.57 > 1995.26 > 3162.28 > 3981.07 > 3981.07 $$$$ 103904808 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 2 0 0 0 0 12 23 1 0 0 0 0 8 23 2 0 0 0 0 M END > 2088 > 103904808 > 39 > 12 > C1CCC(CC1)Nc2cncc(Nc3ccccc3)n2 > 308.38 > 3.34 > 5 > 3 > 78.52 > 0 > 1995.26 > 1000.00 $$$$ 103904809 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 8 14 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 4 21 2 0 0 0 0 16 21 1 0 0 0 0 M END > 2091 > 103904809 > MFCD00419581 > ACD > 40 > 1 > C1CCC(=C2CCc3cc4ccccc4nc23)C1 > 279.33 > 4.58 > 3 > 1 > 50.19 > 0.11 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 398.11 > 7943.28 > 5011.87 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 501.19 > 1584.89 > 1995.26 > 63.10 > 1995.26 > 3162.28 > 1584.89 > 251.19 > 2511.89 > 7943.28 > 1000.00 > 1000.00 > 6309.57 > 5011.87 > 79.43 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 794.33 > 1258.93 > 10000.00 > 316.23 > 7943.28 > 1584.89 > 1584.89 > 5011.87 > 1000.00 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 630.96 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 501.19 > 316.23 > 7943.28 > 2511.89 > 3162.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 3981.07 > 1584.89 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 398.11 > 316.23 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1258.93 > 1000.00 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 398.11 > 2511.89 > 1258.93 > 630.96 > 10000.00 > 630.96 $$$$ 103904810 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 2 0 0 0 0 19 20 1 0 0 0 0 9 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 3 0 0 0 0 M END > 2096 > 103904810 > 41 > 27 > C(N1CCNCC1)c2ccc3c(Cc4c(n[nH]c34)c5ccsc5)c2 > 367.45 > 4.69 > 4 > 1 > 68.59 > 0.04 > 3.16 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 6309.57 > 1258.93 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 398.11 > 398.11 > 3981.07 > 10000.00 > 10000.00 > 3162.28 > 1584.89 > 5011.87 > 3981.07 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 3162.28 > 50.12 > 5011.87 > 1584.89 > 6309.57 > 10000.00 > 1258.93 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1258.93 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 2511.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904811 Marvin 03131108150D 33 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 30 1 0 0 0 0 11 31 1 0 0 0 0 7 31 2 0 0 0 0 5 32 1 0 0 0 0 32 33 1 0 0 0 0 2 33 1 0 0 0 0 M END > 2098 > 103904811 > 41 > 27 > C(N1CCNCC1)c2ccc3c(Cc4c(n[nH]c34)c5ccsc5)c2 > 458.62 > 5.37 > 4 > 1 > 44.39 > 0.15 > 6309.57 > 3981.07 > 3.16 > 6309.57 > 1258.93 > 6309.57 > 1258.93 > 0.40 > 1.58 > 630.96 > 7943.28 > 2511.89 > 1000.00 > 1584.89 > 1584.89 > 10.00 > 199.53 > 7943.28 > 2511.89 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 501.19 > 1000.00 > 5011.87 > 5011.87 > 3162.28 > 7943.28 > 1584.89 > 794.33 > 1584.89 > 10000.00 > 1258.93 > 1258.93 > 3981.07 > 10000.00 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1000.00 > 19.95 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 63.10 > 7943.28 > 251.19 > 5011.87 > 1258.93 > 3162.28 > 6309.57 > 1258.93 > 3981.07 > 1995.26 > 6309.57 > 7943.28 > 3162.28 > 6309.57 > 10000.00 > 7943.28 > 1000.00 > 6309.57 > 6309.57 > 3981.07 > 1584.89 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 158.49 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 10000.00 > 501.19 > 7943.28 > 1258.93 > 2511.89 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1000.00 > 630.96 > 158.49 > 3981.07 > 7.94 > 398.11 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 10000.00 > 630.96 $$$$ 103904812 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 23 29 1 0 0 0 0 21 30 2 0 0 0 0 30 31 1 0 0 0 0 18 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 14 34 1 0 0 0 0 17 34 2 0 0 0 0 M END > 2108 > 103904812 > 16220223 > PubChem > 41 > 27 > C(N1CCNCC1)c2ccc3c(Cc4c(n[nH]c34)c5ccsc5)c2 > 476.59 > 3.85 > 6 > 1 > 70.69 > 0.08 > 7943.28 > 6309.57 > 15.85 > 6309.57 > 1258.93 > 6309.57 > 1995.26 > 0.50 > 794.33 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 19.95 > 199.53 > 10000.00 > 6309.57 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 3162.28 > 501.19 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 794.33 > 10000.00 > 5011.87 > 1584.89 > 2511.89 > 10000.00 > 1995.26 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 398.11 > 1995.26 > 7943.28 > 251.19 > 6309.57 > 3981.07 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3981.07 > 1584.89 > 2511.89 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 794.33 > 10000.00 > 1584.89 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 125.89 > 630.96 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904813 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 18 30 2 0 0 0 0 30 31 1 0 0 0 0 12 31 1 0 0 0 0 15 31 2 0 0 0 0 M END > 2112 > 103904813 > 24180596 > PubChem > 41 > 27 > C(N1CCNCC1)c2ccc3c(Cc4c(n[nH]c34)c5ccsc5)c2 > 415.49 > 3.78 > 6 > 1 > 87.06 > 0.06 > 3981.07 > 3981.07 > 1584.89 > 5011.87 > 2511.89 > 5011.87 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 1995.26 > 3981.07 > 3981.07 > 6309.57 > 5011.87 > 2511.89 > 3162.28 > 1995.26 > 3981.07 > 1000.00 > 5011.87 > 10000.00 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 1258.93 > 6309.57 > 2511.89 > 3162.28 > 5011.87 > 2511.89 > 2511.89 > 5011.87 > 398.11 > 5011.87 > 794.33 > 501.19 > 1584.89 > 7943.28 > 3162.28 > 1584.89 > 2511.89 > 2511.89 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 630.96 > 79.43 > 7943.28 > 1584.89 > 7943.28 > 125.89 > 316.23 > 10000.00 > 1258.93 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3981.07 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 794.33 > 1584.89 > 251.19 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 3981.07 > 6309.57 > 2511.89 > 7943.28 > 5011.87 > 3981.07 > 3981.07 $$$$ 103904814 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 M END > 2113 > 103904814 > 41 > 27 > C(N1CCNCC1)c2ccc3c(Cc4c(n[nH]c34)c5ccsc5)c2 > 306.38 > 4.52 > 2 > 1 > 37.9 > 0.06 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 125.89 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 6309.57 > 3162.28 > 1000.00 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 1995.26 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 1584.89 > 3162.28 > 5011.87 > 1000.00 > 630.96 > 3981.07 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1000.00 > 3981.07 > 3981.07 > 1000.00 > 1584.89 > 6309.57 > 3162.28 > 1000.00 > 501.19 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 398.11 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904815 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 3 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 M END > 2114 > 103904815 > 41 > 27 > C(N1CCNCC1)c2ccc3c(Cc4c(n[nH]c34)c5ccsc5)c2 > 312.32 > 4.44 > 4 > 1 > 74.59 > 0.09 > 39.81 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 251.19 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 630.96 > 1584.89 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 501.19 > 501.19 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904816 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 16 23 2 0 0 0 0 23 24 1 0 0 0 0 13 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 8 33 1 0 0 0 0 33 34 1 0 0 0 0 5 34 1 0 0 0 0 M END > 2116 > 103904816 > 41 > 27 > C(N1CCNCC1)c2ccc3c(Cc4c(n[nH]c34)c5ccsc5)c2 > 457.53 > 2.73 > 6 > 2 > 110.16 > 0.1 > 398.11 > 1258.93 > 6309.57 > 3162.28 > 100.00 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 1995.26 > 1258.93 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 50.12 > 630.96 > 3162.28 > 501.19 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 398.11 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 251.19 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904817 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 18 28 2 0 0 0 0 28 29 1 0 0 0 0 12 29 1 0 0 0 0 15 29 2 0 0 0 0 M END > 2117 > 103904817 > 44442347 > PubChem > 41 > 27 > C(N1CCNCC1)c2ccc3c(Cc4c(n[nH]c34)c5ccsc5)c2 > 387.43 > 3.14 > 6 > 1 > 87.06 > 0.05 > 6.31 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 1258.93 > 794.33 > 7943.28 > 6309.57 > 1258.93 > 794.33 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 158.49 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 398.11 > 10000.00 > 398.11 > 100.00 > 1258.93 > 10000.00 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 2511.89 > 630.96 > 7943.28 > 1584.89 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1258.93 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 3981.07 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1584.89 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 3162.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904818 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 3 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 2119 > 103904818 > 42 > 6 > C(Nc1cncc(n1)n2cnc3ccccc23)c4ccccc4 > 358.37 > 3.76 > 5 > 1 > 79.42 > 0.66 > 31.62 > 7.94 > 199.53 > 1584.89 > 5.01 > 251.19 > 1000.00 > 100.00 > 63.10 > 25.12 > 125.89 > 251.19 > 3162.28 > 398.11 > 794.33 > 251.19 > 630.96 > 1000.00 > 1000.00 > 63.10 > 158.49 > 63.10 > 630.96 > 501.19 > 15.85 > 12.59 > 1995.26 > 3981.07 > 501.19 > 630.96 > 3162.28 > 398.11 > 1584.89 > 158.49 > 3162.28 > 3162.28 > 158.49 > 501.19 > 794.33 > 1584.89 > 1258.93 > 1995.26 > 63.10 > 794.33 > 1000.00 > 316.23 > 3162.28 > 125.89 > 398.11 > 794.33 > 1258.93 > 158.49 > 199.53 > 1995.26 > 2511.89 > 1584.89 > 1.00 > 501.19 > 100000.00 > 63.10 > 2511.89 > 1584.89 > 251.19 > 12.59 > 630.96 > 100.00 > 794.33 $$$$ 103904819 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 7 22 1 0 0 0 0 22 23 3 0 0 0 0 M END > 2120 > 103904819 > 42 > 6 > C(Nc1cncc(n1)n2cnc3ccccc23)c4ccccc4 > 317.37 > 3.75 > 4 > 1 > 80.52 > 0.23 > 7943.28 > 630.96 > 398.11 > 1995.26 > 1258.93 > 50.12 > 79.43 > 15.85 > 3.16 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 12.59 > 251.19 > 199.53 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1258.93 > 1584.89 > 50.12 > 10000.00 > 7943.28 > 50.12 > 1584.89 > 10000.00 > 1995.26 > 10.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 251.19 > 398.11 > 63.10 > 794.33 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1000.00 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 31.62 > 25.12 > 39.81 > 3162.28 > 7943.28 > 316.23 > 7943.28 > 2511.89 > 1995.26 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 316.23 > 1995.26 > 6309.57 > 1995.26 > 2511.89 > 1584.89 > 1584.89 > 1995.26 > 63.10 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 7943.28 > 10000.00 > 199.53 > 63.10 > 7943.28 > 79.43 > 10000.00 > 7943.28 > 3162.28 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 7943.28 > 501.19 > 398.11 > 1258.93 > 10000.00 > 10.00 $$$$ 103904820 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 3 0 0 0 0 M END > 2121 > 103904820 > 42 > 6 > C(Nc1cncc(n1)n2cnc3ccccc23)c4ccccc4 > 241.27 > 1.8 > 4 > 1 > 80.52 > 0.12 > 3981.07 > 158.49 > 501.19 > 3162.28 > 1995.26 > 2511.89 > 316.23 > 5011.87 > 1995.26 > 398.11 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 199.53 > 251.19 > 794.33 > 3162.28 > 3981.07 > 2511.89 > 1258.93 > 3981.07 > 1995.26 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 1258.93 > 6309.57 > 3162.28 > 3162.28 > 199.53 > 2511.89 > 5011.87 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904821 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 3 0 0 0 0 M END > 2122 > 103904821 > 42 > 6 > C(Nc1cncc(n1)n2cnc3ccccc23)c4ccccc4 > 295.36 > 3.19 > 4 > 1 > 80.52 > 0.02 > 3981.07 > 3162.28 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 1995.26 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 100.00 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 1258.93 > 2511.89 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904822 Marvin 03131108150D 27 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 3 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 2123 > 103904822 > 42 > 6 > C(Nc1cncc(n1)n2cnc3ccccc23)c4ccccc4 > 358.37 > 3.76 > 5 > 1 > 79.42 > 1 > 316.23 > 25.12 > 79.43 $$$$ 103904823 Marvin 03131108150D 27 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 3 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 2124 > 103904823 > 42 > 6 > C(Nc1cncc(n1)n2cnc3ccccc23)c4ccccc4 > 358.37 > 3.76 > 5 > 1 > 79.42 > 0.5 > 31.62 > 1995.26 $$$$ 103904824 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 M END > 2126 > 103904824 > 44 > 1 > N=C(NCc1ccccc1)Nc2nccc(n2)c3cccs3 > 339.41 > 3.21 > 4 > 3 > 82.92 > 0.06 > 3981.07 > 3981.07 > 100.00 > 3162.28 > 3162.28 > 2511.89 > 3981.07 > 5011.87 > 1584.89 > 398.11 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 1258.93 > 2511.89 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 5011.87 > 3162.28 > 3162.28 > 316.23 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 125.89 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904825 Marvin 03131108150D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 24 33 2 0 0 0 0 28 33 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END > 2127 > 103904825 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 498.62 > 4.55 > 4 > 3 > 105.28 > 0.24 > 1584.89 > 1000.00 > 1584.89 > 3162.28 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 794.33 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 1584.89 > 2511.89 > 1995.26 > 2511.89 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 6309.57 > 630.96 > 2511.89 > 1258.93 > 501.19 > 5011.87 > 158.49 > 5011.87 > 3981.07 > 1584.89 > 501.19 > 794.33 > 794.33 > 158.49 > 398.11 > 3981.07 > 630.96 > 398.11 > 501.19 > 3162.28 > 2511.89 > 501.19 > 1995.26 > 1584.89 > 3162.28 > 1000.00 > 1995.26 > 3162.28 > 6309.57 > 2511.89 > 3162.28 > 1584.89 > 1584.89 > 1995.26 $$$$ 103904826 Marvin 03131108150D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 26 35 2 0 0 0 0 30 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > 2131 > 103904826 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 526.67 > 5.66 > 4 > 3 > 91.29 > 0.29 > 794.33 > 1000.00 > 1584.89 > 3162.28 > 2511.89 > 2511.89 > 2511.89 > 1995.26 > 630.96 > 3981.07 > 1995.26 > 3162.28 > 3162.28 > 1258.93 > 1995.26 > 1258.93 > 2511.89 > 3162.28 > 1584.89 > 1995.26 > 1584.89 > 6309.57 > 630.96 > 1995.26 > 1000.00 > 316.23 > 5011.87 > 79.43 > 5011.87 > 3981.07 > 1258.93 > 501.19 > 1000.00 > 501.19 > 251.19 > 316.23 > 3162.28 > 316.23 > 398.11 > 251.19 > 398.11 > 1995.26 > 501.19 > 1258.93 > 1584.89 > 3162.28 > 794.33 > 1258.93 > 501.19 > 5011.87 > 2511.89 > 3981.07 > 1584.89 > 1258.93 > 1995.26 $$$$ 103904827 Marvin 03131108150D 38 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 25 34 2 0 0 0 0 29 34 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 M END > 2136 > 103904827 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 513.63 > 5.5 > 4 > 4 > 108.28 > 0.09 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 5011.87 > 398.11 > 5011.87 > 316.23 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 3981.07 > 398.11 > 3981.07 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904828 Marvin 03131108150D 39 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 20 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 17 35 2 0 0 0 0 30 35 1 0 0 0 0 10 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > 2137 > 103904828 > MFCD09752957 > ACD > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 527.66 > 5.91 > 5 > 2 > 80.65 > 0.1 > 3981.07 > 158.49 > 1584.89 > 5011.87 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 1995.26 > 3162.28 > 2511.89 > 5011.87 > 251.19 > 1995.26 > 5011.87 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 158.49 > 7.94 > 5011.87 > 6.31 > 3981.07 > 5011.87 > 2511.89 > 794.33 > 794.33 > 5011.87 > 3162.28 > 1258.93 > 6309.57 > 3162.28 > 1995.26 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1995.26 > 3981.07 > 3981.07 > 5011.87 > 3162.28 > 5011.87 > 3162.28 > 1995.26 > 2511.89 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 199.53 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 1995.26 > 3162.28 > 3162.28 > 5011.87 > 6309.57 > 2511.89 > 39.81 > 5011.87 > 5011.87 > 1995.26 > 3162.28 > 3981.07 > 5011.87 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 501.19 > 50.12 > 10000.00 > 3981.07 > 1000.00 > 630.96 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 3981.07 $$$$ 103904829 Marvin 03131108150D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 28 35 2 0 0 0 0 35 36 1 0 0 0 0 25 36 2 0 0 0 0 M END > 2138 > 103904829 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 484.55 > 4.67 > 5 > 2 > 116.31 > 0.2 > 1995.26 > 3981.07 > 630.96 > 6309.57 > 1584.89 $$$$ 103904830 Marvin 03131108150D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 26 35 2 0 0 0 0 30 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > 2139 > 103904830 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 526.67 > 4.98 > 4 > 3 > 105.28 > 0.13 > 1995.26 > 1584.89 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 316.23 > 5011.87 > 3981.07 > 3981.07 > 2511.89 > 1995.26 > 2511.89 > 2511.89 > 316.23 > 6309.57 > 3162.28 > 1995.26 > 794.33 > 6309.57 > 630.96 > 794.33 > 3981.07 > 794.33 > 3162.28 > 1995.26 > 6309.57 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 3981.07 $$$$ 103904831 Marvin 03131108150D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 24 33 2 0 0 0 0 28 33 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END > 2141 > 103904831 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 499.6 > 4.89 > 4 > 2 > 88.49 > 0.06 > 3981.07 > 5011.87 > 6309.57 > 5011.87 > 6309.57 > 5011.87 > 398.11 > 5011.87 > 5011.87 > 6309.57 > 6309.57 > 6309.57 > 5011.87 > 5011.87 > 6309.57 > 6309.57 > 7943.28 $$$$ 103904832 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 28 34 2 0 0 0 0 34 35 1 0 0 0 0 25 35 2 0 0 0 0 M END > 2144 > 103904832 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 470.52 > 4.43 > 5 > 2 > 116.31 > 0.02 > 3981.07 > 1000.00 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 251.19 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 3981.07 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904833 Marvin 03131108150D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 26 35 2 0 0 0 0 30 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > 2147 > 103904833 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 526.67 > 5.6 > 4 > 3 > 91.29 > 0.15 > 2511.89 > 3162.28 > 794.33 > 3162.28 > 630.96 > 1584.89 > 2511.89 > 6309.57 > 1000.00 > 1584.89 > 3981.07 > 1995.26 > 7943.28 $$$$ 103904834 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 28 37 2 0 0 0 0 37 38 1 0 0 0 0 25 38 2 0 0 0 0 M END > 2148 > 103904834 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 514.57 > 4.09 > 6 > 3 > 122.55 > 0.2 > 1584.89 > 6309.57 > 6309.57 > 501.19 > 630.96 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 6309.57 $$$$ 103904835 Marvin 03131108150D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 26 35 2 0 0 0 0 30 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > 2149 > 103904835 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 526.67 > 5.23 > 4 > 2 > 82.5 > 0.06 > 3981.07 > 398.11 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 501.19 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 125.89 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1584.89 > 3981.07 > 3162.28 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 5011.87 > 5011.87 > 25.12 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904836 Marvin 03131108150D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 23 32 2 0 0 0 0 27 32 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 M END > 2152 > 103904836 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 484.59 > 4.2 > 4 > 3 > 105.28 > 0.08 > 3981.07 > 1995.26 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 794.33 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 1584.89 > 794.33 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1584.89 > 3981.07 > 794.33 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 5.01 > 2511.89 > 5011.87 > 5011.87 > 0.79 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904837 Marvin 03131108150D 38 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 25 34 2 0 0 0 0 29 34 1 0 0 0 0 18 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 M END > 2153 > 103904837 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 513.63 > 5.5 > 4 > 4 > 108.28 > 0.07 > 2511.89 > 5011.87 > 6309.57 > 5011.87 > 6309.57 > 5011.87 > 501.19 > 5011.87 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 7943.28 $$$$ 103904838 Marvin 03131108150D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 2155 > 103904838 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 485.58 > 4.34 > 4 > 4 > 108.28 > 0.08 > 398.11 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 5011.87 > 398.11 > 5011.87 > 1258.93 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 3981.07 $$$$ 103904839 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 2156 > 103904839 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 515.6 > 4.15 > 5 > 4 > 117.51 > 0.06 > 251.19 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 2511.89 > 2511.89 > 5011.87 > 316.23 > 5011.87 > 316.23 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 1000.00 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 1258.93 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 1584.89 > 2511.89 > 3981.07 > 50.12 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904840 Marvin 03131108150D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > 2157 > 103904840 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 499.6 > 4.92 > 4 > 4 > 108.28 > 0.05 > 630.96 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 251.19 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 3981.07 > 6.31 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904841 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 2158 > 103904841 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 514.62 > 3.66 > 5 > 4 > 125.51 > 0.18 > 3162.28 > 6309.57 > 6309.57 > 630.96 > 794.33 > 6309.57 > 1258.93 > 2511.89 > 6309.57 > 6309.57 > 7943.28 $$$$ 103904842 Marvin 03131108150D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 26 35 2 0 0 0 0 30 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > 2159 > 103904842 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 526.67 > 5.51 > 4 > 2 > 82.5 > 0.29 > 794.33 > 794.33 > 3162.28 > 1258.93 > 3162.28 > 1584.89 > 7943.28 $$$$ 103904843 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 29 35 1 0 0 0 0 25 35 2 0 0 0 0 M END > 2163 > 103904843 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 471.5 > 5.05 > 6 > 2 > 110.52 > 0.05 > 3981.07 > 316.23 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 100.00 > 5011.87 > 199.53 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904844 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 29 38 1 0 0 0 0 25 38 2 0 0 0 0 M END > 2164 > 103904844 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 514.57 > 4.09 > 6 > 3 > 122.55 > 0.03 > 3981.07 > 501.19 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 158.49 > 5011.87 > 1258.93 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904845 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 28 34 2 0 0 0 0 34 35 1 0 0 0 0 25 35 2 0 0 0 0 M END > 2165 > 103904845 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 471.5 > 5.05 > 6 > 2 > 110.52 > 0.05 > 3981.07 > 501.19 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 79.43 > 5011.87 > 794.33 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904846 Marvin 03131108150D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 2 0 0 0 0 17 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 28 35 2 0 0 0 0 35 36 1 0 0 0 0 25 36 2 0 0 0 0 M END > 2166 > 103904846 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 485.53 > 5.3 > 6 > 2 > 110.52 > 0.05 > 3981.07 > 630.96 > 3162.28 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 5011.87 > 316.23 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 6309.57 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 3981.07 $$$$ 103904847 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 3 0 0 0 0 M END > 2172 > 103904847 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 466.53 > 4.55 > 4 > 3 > 111.84 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 1258.93 > 1995.26 > 7943.28 > 2511.89 > 3981.07 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1995.26 > 7943.28 > 10000.00 > 2511.89 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 158.49 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1258.93 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 10000.00 $$$$ 103904848 Marvin 03131108150D 40 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 24 33 2 0 0 0 0 28 33 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 5 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M END > 2175 > 103904848 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 540.66 > 5.39 > 4 > 4 > 131.14 > 0.5 > 5011.87 > 794.33 $$$$ 103904849 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 25 31 2 0 0 0 0 31 32 1 0 0 0 0 22 32 2 0 0 0 0 M END > 2177 > 103904849 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 449.52 > 5.41 > 5 > 2 > 93.45 > 0 > 2511.89 > 3981.07 $$$$ 103904850 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 5 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 26 32 1 0 0 0 0 22 32 2 0 0 0 0 M END > 2178 > 103904850 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 449.52 > 5.41 > 5 > 2 > 93.45 > 0.5 > 794.33 > 1995.26 $$$$ 103904851 Marvin 03131108150D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 16 21 1 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M END > 2184 > 103904851 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 527.61 > 5.33 > 5 > 4 > 125.35 > 0.02 > 3981.07 > 2511.89 > 3981.07 > 3981.07 > 5011.87 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 6309.57 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 251.19 > 5011.87 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3981.07 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904852 Marvin 03131108150D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 24 33 2 0 0 0 0 28 33 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 M END > 2186 > 103904852 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 494.59 > 5 > 4 > 2 > 103.05 > 0.03 > 3981.07 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 3981.07 > 5011.87 > 316.23 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 3981.07 > 6309.57 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904853 Marvin 03131108150D 39 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 26 35 2 0 0 0 0 30 35 1 0 0 0 0 19 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 M END > 2188 > 103904853 > 45 > 64 > O=C(Nc1cccc2ccccc12)Nc3ccnn3c4ccccc4 > 527.66 > 5.89 > 4 > 4 > 108.28 > 0.13 > 6309.57 > 6309.57 > 630.96 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 7943.28 $$$$ 103904854 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 16 1 0 0 0 0 2 16 1 0 0 0 0 6 16 2 0 0 0 0 M END > 2191 > 103904854 > 15314692 > PubChem > 46 > 13 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3cccc4[nH]ncc34 > 227.28 > 2.42 > 3 > 1 > 51.8 > 0.1 > 25118.86 > 10000.00 > 39810.72 > 1995.26 > 251.19 > 79432.82 > 31622.78 > 19952.62 > 19952.62 > 15848.93 > 39810.72 > 39810.72 > 63095.73 > 3162.28 > 3162.28 > 6309.57 > 15848.93 > 794.33 > 6309.57 > 25118.86 > 10000.00 > 25118.86 > 31622.78 > 31622.78 > 39810.72 > 5011.87 > 10000.00 > 19952.62 > 501.19 > 398.11 > 7943.28 > 15848.93 > 100000.00 > 63095.73 > 3162.28 > 19952.62 > 39810.72 > 50118.72 > 63095.73 > 6309.57 > 1584.89 > 15848.93 > 39810.72 > 31622.78 > 39810.72 > 19952.62 > 15848.93 > 2511.89 > 7943.28 > 630.96 $$$$ 103904855 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 13 27 2 0 0 0 0 27 28 1 0 0 0 0 10 28 2 0 0 0 0 9 29 1 0 0 0 0 2 29 1 0 0 0 0 5 29 2 0 0 0 0 M END > 2193 > 103904855 > 46 > 13 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3cccc4[nH]ncc34 > 391.4 > 3.08 > 4 > 5 > 116.06 > 0.16 > 7943.28 > 5.01 > 1258.93 > 1584.89 > 2511.89 > 3.16 > 10.00 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7.94 > 1258.93 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 1995.26 > 1995.26 > 5011.87 > 10000.00 > 10000.00 > 316.23 > 794.33 > 7943.28 > 125.89 > 398.11 > 1258.93 > 1584.89 > 7943.28 > 501.19 > 3981.07 > 7943.28 > 6309.57 > 5011.87 > 1000.00 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 199.53 > 398.11 > 1258.93 > 316.23 > 1584.89 > 7943.28 > 10000.00 > 3162.28 > 10000.00 > 1000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 5011.87 > 6309.57 > 2511.89 > 6309.57 > 10000.00 > 2511.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 158.49 > 1000.00 > 5011.87 > 7943.28 > 3162.28 > 3162.28 > 630.96 $$$$ 103904856 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 19 25 2 0 0 0 0 14 26 2 0 0 0 0 26 27 1 0 0 0 0 11 27 2 0 0 0 0 10 28 1 0 0 0 0 2 28 1 0 0 0 0 6 28 2 0 0 0 0 M END > 2196 > 103904856 > 46 > 13 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3cccc4[nH]ncc34 > 473.77 > 4.48 > 4 > 2 > 80.9 > 0.12 > 7943.28 > 2511.89 > 25.12 > 6309.57 > 1258.93 > 6309.57 > 1000.00 > 100.00 > 6.31 > 251.19 > 6309.57 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 630.96 > 1258.93 > 1000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 1995.26 > 1995.26 > 1258.93 > 794.33 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 79.43 > 501.19 > 3981.07 > 1995.26 > 1000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 630.96 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 316.23 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 3981.07 > 5011.87 > 6309.57 > 3162.28 > 794.33 > 10000.00 > 6309.57 > 7943.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 1995.26 > 6309.57 > 1258.93 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1995.26 > 3162.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 1000.00 > 10000.00 > 1584.89 > 10000.00 > 3981.07 > 3162.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 2511.89 > 1584.89 > 1000.00 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 3981.07 > 316.23 > 501.19 > 630.96 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 794.33 > 10000.00 > 630.96 $$$$ 103904857 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 21 26 2 0 0 0 0 6 27 2 0 0 0 0 27 28 1 0 0 0 0 3 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 2199 > 103904857 > 11407183 > PubChem > 46 > 13 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3cccc4[nH]ncc34 > 408.84 > 4.14 > 4 > 3 > 102.41 > 0.15 > 7943.28 > 7943.28 > 158.49 > 6309.57 > 1258.93 > 6309.57 > 794.33 > 0.40 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 794.33 > 10000.00 > 5011.87 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 1584.89 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 7.94 > 199.53 > 1584.89 > 7.94 > 1000.00 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 1995.26 > 1584.89 > 1995.26 > 199.53 > 1584.89 > 2511.89 > 1995.26 > 31.62 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 158.49 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 316.23 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 79.43 > 7.94 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 12.59 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 316.23 > 63.10 > 10000.00 > 794.33 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 125.89 > 794.33 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 3.98 > 1258.93 > 10000.00 > 630.96 $$$$ 103904858 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 16 25 1 0 0 0 0 20 25 2 0 0 0 0 4 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 2 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 2200 > 103904858 > 46 > 13 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3cccc4[nH]ncc34 > 393.39 > 4.37 > 3 > 4 > 95.83 > 0.75 > 1.58 > 0.06 > 0.79 > 794.33 > 3.16 > 251.19 > 0.79 > 199.53 > 1000.00 > 0.32 > 199.53 > 630.96 $$$$ 103904859 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 13 28 2 0 0 0 0 28 29 1 0 0 0 0 10 29 2 0 0 0 0 9 30 1 0 0 0 0 2 30 1 0 0 0 0 5 30 2 0 0 0 0 M END > 2201 > 103904859 > 46 > 13 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3cccc4[nH]ncc34 > 405.38 > 3.31 > 5 > 5 > 133.13 > 0.13 > 7943.28 > 1258.93 > 1000.00 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 398.11 > 1584.89 > 794.33 > 1258.93 > 1995.26 > 1000.00 > 630.96 > 1584.89 > 1000.00 > 2511.89 > 7943.28 > 316.23 > 1584.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 1995.26 > 10000.00 > 251.19 > 1584.89 > 3162.28 > 7943.28 > 251.19 > 316.23 > 1995.26 > 25.12 > 100.00 > 1584.89 > 7943.28 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 1584.89 > 398.11 > 2511.89 > 1584.89 > 125.89 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 251.19 > 1995.26 > 6309.57 > 6309.57 > 1258.93 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 39.81 > 5011.87 > 6309.57 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 398.11 > 5011.87 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 3981.07 > 1584.89 > 794.33 > 630.96 > 1995.26 > 3981.07 > 3981.07 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 251.19 > 3981.07 > 630.96 $$$$ 103904860 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 27 33 2 0 0 0 0 22 34 2 0 0 0 0 34 35 1 0 0 0 0 19 35 2 0 0 0 0 18 36 1 0 0 0 0 2 36 1 0 0 0 0 5 36 2 0 0 0 0 M END > 2202 > 103904860 > 46 > 13 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3cccc4[nH]ncc34 > 500.98 > 5.14 > 4 > 4 > 109.99 > 0.11 > 3981.07 > 50.12 > 1584.89 > 3162.28 > 3981.07 > 31.62 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 63.10 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 15.85 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 79.43 > 19.95 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 251.19 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904861 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 M END > 2228 > 103904861 > 47 > 62 > c1ccc2c(c[nH]c2c1)c3cc4nccnc4[nH]3 > 357.2 > 3.73 > 3 > 1 > 55.73 > 0.26 > 31.62 > 3162.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 794.33 > 3981.07 > 79.43 > 398.11 > 3981.07 > 501.19 > 398.11 > 501.19 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 2511.89 > 2511.89 > 1000.00 > 2511.89 > 398.11 > 3981.07 > 1258.93 > 5011.87 > 3162.28 > 630.96 > 3981.07 > 1995.26 > 3162.28 > 501.19 > 100.00 > 630.96 > 2511.89 > 2511.89 > 1584.89 > 5011.87 > 1584.89 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 398.11 > 3981.07 > 1258.93 > 630.96 > 50.12 > 6309.57 > 3162.28 > 2511.89 > 199.53 > 1995.26 > 3162.28 > 6309.57 > 1584.89 > 3981.07 > 3162.28 > 199.53 > 3981.07 > 3981.07 $$$$ 103904862 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 15 21 2 0 0 0 0 M END > 2230 > 103904862 > 47 > 62 > c1ccc2c(c[nH]c2c1)c3cc4nccnc4[nH]3 > 345.17 > 3.95 > 2 > 1 > 46.5 > 0.41 > 63.10 > 2511.89 > 794.33 > 3162.28 > 3162.28 > 630.96 > 3981.07 > 5011.87 > 1995.26 > 1258.93 > 501.19 > 1584.89 > 100.00 > 794.33 > 3981.07 > 199.53 > 398.11 > 501.19 > 3162.28 > 794.33 > 1995.26 > 158.49 > 1584.89 > 3162.28 > 398.11 > 2511.89 > 398.11 > 2511.89 > 398.11 > 5011.87 > 1000.00 > 1995.26 > 3162.28 > 1258.93 > 1584.89 > 501.19 > 199.53 > 630.96 > 1258.93 > 2511.89 > 630.96 > 3981.07 > 316.23 > 1000.00 > 3981.07 > 1258.93 > 3162.28 > 5011.87 > 199.53 > 1258.93 > 501.19 > 251.19 > 50.12 > 6309.57 > 1000.00 > 1995.26 > 158.49 > 1000.00 > 2511.89 > 6309.57 > 794.33 > 2511.89 > 25.12 > 158.49 > 3981.07 > 3981.07 $$$$ 103904863 Marvin 03131108150D 20 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 2251 > 103904863 > 47 > 62 > c1ccc2c(c[nH]c2c1)c3cc4nccnc4[nH]3 > 327.18 > 3.74 > 2 > 1 > 46.5 > 0.09 > 501.19 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 1000.00 > 6309.57 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 3162.28 > 1258.93 > 5011.87 > 1258.93 > 6309.57 > 1995.26 > 1258.93 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 1584.89 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 794.33 > 3162.28 > 3981.07 > 316.23 > 100.00 > 6309.57 > 3162.28 > 3162.28 > 398.11 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 63.10 > 1258.93 > 3981.07 > 3981.07 $$$$ 103904864 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 M END > 2261 > 103904864 > 333486 > MDDR > 47 > 62 > c1ccc2c(c[nH]c2c1)c3cc4nccnc4[nH]3 > 278.31 > 2.74 > 3 > 1 > 55.73 > 0.03 > 1584.89 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 1000.00 > 1000.00 > 1995.26 > 3162.28 > 1258.93 > 5011.87 > 2511.89 > 1995.26 > 501.19 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 3162.28 > 3981.07 > 79.43 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904865 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 2 0 0 0 0 14 26 1 0 0 0 0 10 26 2 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 27 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > 2266 > 103904865 > 48 > 2 > O=S(=O)(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)c4ccccc4 > 490.53 > 4.26 > 8 > 2 > 147.03 > 0.16 > 3162.28 > 794.33 > 501.19 > 3981.07 > 1995.26 > 3981.07 > 5011.87 > 2511.89 > 1000.00 > 3981.07 > 2511.89 > 6309.57 > 1258.93 > 794.33 > 316.23 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1995.26 > 6309.57 > 251.19 > 2511.89 > 2511.89 > 1584.89 > 316.23 > 2511.89 > 5011.87 > 1258.93 > 1584.89 > 3981.07 > 3162.28 > 3162.28 > 398.11 > 3981.07 > 1995.26 > 5011.87 > 2511.89 > 1584.89 > 316.23 > 2511.89 > 1000.00 > 3981.07 > 1258.93 > 3162.28 > 6309.57 > 1995.26 > 3981.07 > 2511.89 > 1000.00 > 501.19 > 6309.57 > 3162.28 > 1000.00 > 2511.89 > 251.19 > 1995.26 > 6309.57 > 1000.00 > 1995.26 > 3162.28 > 1258.93 > 3981.07 > 3981.07 $$$$ 103904866 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 3 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 17 22 1 0 0 0 0 M END > 2267 > 103904866 > 48 > 2 > O=S(=O)(Nc1nc(cc(n1)c2ccccc2)c3ccccc3)c4ccccc4 > 317.33 > 3.19 > 3 > 2 > 66.4 > 0 > 2511.89 > 3162.28 > 2511.89 > 3162.28 $$$$ 103904867 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 M END > 2268 > 103904867 > MFCD00763285 > ACD > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 214.02 > 0.83 > 2 > 2 > 54.02 > 0.02 > 12589.25 > 7943.28 > 12589.25 > 25118.86 > 100000.00 > 6309.57 > 12589.25 > 3981.07 > 10000.00 > 50118.72 > 10000.00 > 100000.00 > 15848.93 > 63095.73 > 63095.73 > 39810.72 > 79432.82 > 19952.62 > 3981.07 > 7943.28 > 50118.72 > 50118.72 > 12589.25 > 50118.72 > 63095.73 > 63095.73 > 39810.72 > 5011.87 > 31622.78 > 25118.86 > 25118.86 > 50118.72 > 19952.62 > 31622.78 > 12589.25 > 31622.78 > 31622.78 > 50118.72 > 31622.78 > 5011.87 > 10000.00 > 12589.25 > 79432.82 > 31622.78 > 1258.93 > 19952.62 > 63095.73 > 63095.73 > 63095.73 > 50.12 > 15848.93 > 50118.72 > 25118.86 $$$$ 103904868 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 14 24 2 0 0 0 0 18 24 1 0 0 0 0 9 25 1 0 0 0 0 5 25 2 0 0 0 0 M END > 2269 > 103904868 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 366.73 > 4.13 > 3 > 2 > 66.91 > 0.03 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 15.85 > 7.94 > 2511.89 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1995.26 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 1258.93 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 1000.00 $$$$ 103904869 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 14 24 2 0 0 0 0 18 24 1 0 0 0 0 9 25 1 0 0 0 0 5 25 2 0 0 0 0 M END > 2270 > 103904869 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 366.73 > 4.13 > 3 > 2 > 66.91 > 0.06 > 3981.07 > 63.10 > 1584.89 > 3162.28 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 1584.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 63.10 > 39.81 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1584.89 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 2511.89 > 158.49 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 1995.26 > 3981.07 > 1584.89 $$$$ 103904870 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 3 0 0 0 0 9 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 5 26 2 0 0 0 0 M END > 2273 > 103904870 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 357.29 > 3.35 > 4 > 2 > 90.69 > 0.08 > 3981.07 > 3981.07 > 1584.89 > 316.23 > 2511.89 > 1000.00 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 39.81 > 25.12 > 2511.89 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 3981.07 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 79.43 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 1258.93 > 2511.89 > 3981.07 > 199.53 $$$$ 103904871 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 7 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 6 21 1 0 0 0 0 M END > 2277 > 103904871 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 280.28 > 1.43 > 4 > 3 > 87.14 > 0.15 > 3981.07 > 316.23 > 199.53 > 251.19 > 1995.26 > 2511.89 > 251.19 > 316.23 > 1258.93 > 630.96 > 3162.28 > 3981.07 > 3162.28 > 6309.57 > 2511.89 > 1584.89 > 1000.00 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 125.89 > 1584.89 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 1584.89 > 3981.07 > 3162.28 > 5011.87 > 1995.26 > 1995.26 > 1000.00 > 1995.26 > 1258.93 > 794.33 > 2511.89 > 3162.28 > 6309.57 > 1584.89 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 1995.26 > 125.89 > 1000.00 > 3162.28 > 6309.57 > 2511.89 > 3981.07 > 6.31 > 2511.89 > 3981.07 > 2511.89 $$$$ 103904872 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 2278 > 103904872 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 362.31 > 3.45 > 4 > 2 > 76.14 > 0.15 > 3981.07 > 3981.07 > 1584.89 > 7943.28 > 100.00 > 2511.89 > 3981.07 > 1258.93 > 251.19 > 2511.89 > 3981.07 > 125.89 > 1995.26 > 794.33 > 3981.07 > 1995.26 > 3162.28 > 1584.89 > 1584.89 > 125.89 > 1995.26 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 63.10 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 1258.93 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 1584.89 > 1258.93 > 3981.07 > 2511.89 > 1584.89 > 6309.57 > 100.00 > 10000.00 > 3981.07 > 158.49 > 1995.26 > 25.12 > 3162.28 > 1584.89 > 3981.07 > 1000.00 > 125.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 794.33 > 1258.93 > 1584.89 > 15.85 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 63.10 > 501.19 > 1000.00 > 1584.89 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 100.00 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 50.12 > 6309.57 > 5011.87 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 630.96 > 3162.28 > 630.96 > 50.12 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3981.07 > 10000.00 > 1000.00 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 5011.87 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 794.33 > 1258.93 > 1258.93 > 2511.89 > 7943.28 > 1584.89 > 630.96 > 3981.07 > 630.96 $$$$ 103904873 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 9 24 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 2279 > 103904873 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 346.31 > 3.95 > 3 > 2 > 66.91 > 0.12 > 199.53 > 7943.28 > 1995.26 > 2511.89 > 5011.87 > 1258.93 > 1000.00 > 2511.89 > 3981.07 > 1995.26 > 251.19 > 794.33 > 3981.07 > 1995.26 > 3162.28 > 1995.26 > 3162.28 > 1995.26 > 2511.89 > 2511.89 > 3162.28 > 3162.28 > 6309.57 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3162.28 > 2511.89 > 7943.28 > 1258.93 > 2511.89 > 6309.57 > 1995.26 > 6309.57 > 5011.87 > 251.19 > 6309.57 > 2511.89 > 100.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 398.11 > 1995.26 > 6309.57 > 10000.00 > 3162.28 > 6309.57 > 1584.89 > 1995.26 > 158.49 > 1584.89 > 3162.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 79.43 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 199.53 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 501.19 > 251.19 > 6309.57 > 251.19 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 100.00 > 1258.93 > 1995.26 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1000.00 > 7943.28 > 7943.28 > 1584.89 > 3981.07 > 1258.93 > 316.23 > 3981.07 > 316.23 $$$$ 103904874 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 9 24 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 2280 > 103904874 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 350.27 > 3.67 > 3 > 2 > 66.91 > 0.06 > 79.43 > 3162.28 > 3981.07 > 1995.26 > 1995.26 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 2511.89 > 3162.28 > 3162.28 > 5011.87 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 100.00 > 6309.57 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3981.07 > 1584.89 $$$$ 103904875 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 2282 > 103904875 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 350.27 > 3.67 > 3 > 2 > 66.91 > 0 > 2511.89 > 1258.93 $$$$ 103904876 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 10 25 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 2283 > 103904876 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 360.33 > 4.41 > 3 > 2 > 66.91 > 0.12 > 63.10 > 3981.07 > 3981.07 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 2511.89 > 3162.28 > 3162.28 > 5011.87 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 251.19 > 199.53 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3981.07 > 794.33 $$$$ 103904877 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 5 28 2 0 0 0 0 M END > 2284 > 103904877 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 398.29 > 4.27 > 4 > 2 > 76.14 > 0.06 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 15.85 > 12.59 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1584.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 125.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 125.89 $$$$ 103904878 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 2285 > 103904878 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 360.33 > 4.41 > 3 > 2 > 66.91 > 0.1 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 50.12 > 31.62 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 398.11 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 251.19 > 63.10 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 125.89 $$$$ 103904879 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 M END > 2286 > 103904879 > 44247753 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 376.41 > 0.54 > 6 > 2 > 92.27 > 0.08 > 3981.07 > 100.00 > 1584.89 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 1995.26 > 794.33 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 10.00 > 7.94 > 2511.89 > 3162.28 > 2511.89 > 1995.26 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1995.26 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 100.00 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3162.28 $$$$ 103904880 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 8 23 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 2287 > 103904880 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 368.26 > 3.88 > 3 > 2 > 66.91 > 0.05 > 3981.07 > 100.00 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 1258.93 > 6309.57 > 3981.07 > 39.81 > 25.12 > 2511.89 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 1584.89 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 2511.89 > 1995.26 > 3981.07 > 1995.26 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1000.00 > 3981.07 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3162.28 $$$$ 103904881 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 8 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 2 0 0 0 0 7 26 1 0 0 0 0 M END > 2288 > 103904881 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 368.26 > 3.88 > 3 > 2 > 66.91 > 0.05 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 12.59 > 7.94 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 63.10 $$$$ 103904882 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 6 25 1 0 0 0 0 M END > 2289 > 103904882 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 350.27 > 3.67 > 3 > 2 > 66.91 > 0.11 > 3981.07 > 7943.28 > 39.81 > 1258.93 > 6309.57 > 1258.93 > 5011.87 > 398.11 > 199.53 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 19.95 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 501.19 > 1584.89 > 7943.28 > 3981.07 > 1584.89 > 1258.93 > 10000.00 > 2511.89 > 5011.87 > 7943.28 > 1995.26 > 12.59 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1258.93 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 1000.00 > 1584.89 > 1995.26 > 158.49 > 1584.89 > 7943.28 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 50.12 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 39.81 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 125.89 > 79.43 > 6309.57 > 31.62 > 10000.00 > 3162.28 > 10000.00 > 5011.87 > 125.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 7943.28 > 6309.57 > 3981.07 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 398.11 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 199.53 > 630.96 $$$$ 103904883 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 14 25 2 0 0 0 0 18 25 1 0 0 0 0 9 26 1 0 0 0 0 5 26 2 0 0 0 0 M END > 2290 > 103904883 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 401.17 > 4.8 > 3 > 2 > 66.91 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 1995.26 > 5011.87 > 10000.00 > 10000.00 > 3162.28 > 5011.87 > 3981.07 > 7943.28 > 7943.28 > 3981.07 > 10000.00 > 5011.87 > 3162.28 > 251.19 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 3162.28 > 6309.57 > 7943.28 > 3162.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 794.33 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1258.93 > 7943.28 > 10000.00 $$$$ 103904884 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 12 23 1 0 0 0 0 8 23 2 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 M END > 2294 > 103904884 > 24858859 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 333.27 > 1.89 > 4 > 2 > 79.8 > 0.12 > 5011.87 > 100.00 > 2511.89 > 3981.07 > 1258.93 > 398.11 > 3981.07 > 398.11 > 1258.93 > 794.33 > 3.98 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 2511.89 > 1584.89 > 1995.26 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1995.26 > 6309.57 > 7943.28 > 794.33 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 2511.89 > 1584.89 > 1995.26 > 10000.00 > 1995.26 > 19.95 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 3981.07 > 6309.57 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 63.10 > 1584.89 > 3162.28 > 2511.89 > 1258.93 > 5011.87 > 3162.28 > 7943.28 > 7943.28 > 630.96 > 2511.89 > 3981.07 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 63.10 > 158.49 > 79.43 > 316.23 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 398.11 > 1000.00 > 10000.00 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 794.33 > 3981.07 > 1995.26 > 5011.87 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 251.19 > 630.96 $$$$ 103904885 Marvin 03131108150D 23 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 3 0 0 0 0 M END > 2297 > 103904885 > 23646813 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 331.71 > 1.48 > 6 > 2 > 117 > 0.01 > 31.62 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 1584.89 > 794.33 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 2511.89 > 1584.89 > 7943.28 > 10000.00 > 3162.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 6309.57 > 3981.07 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 7943.28 > 5011.87 > 3981.07 > 1000.00 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 3162.28 > 630.96 $$$$ 103904886 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 3 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 4 25 2 0 0 0 0 M END > 2299 > 103904886 > 45269554 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 333.3 > 1.61 > 6 > 3 > 128 > 0.08 > 1584.89 > 125.89 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 316.23 > 5011.87 > 2511.89 > 3162.28 > 3162.28 > 1995.26 > 1584.89 > 1584.89 > 3162.28 > 2511.89 > 10000.00 > 6309.57 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 316.23 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 251.19 > 10000.00 > 7943.28 > 2511.89 > 1584.89 > 10000.00 > 1584.89 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 501.19 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 7943.28 > 6309.57 > 398.11 > 3162.28 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 125.89 > 2511.89 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 794.33 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904887 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 7 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 6 21 1 0 0 0 0 M END > 2301 > 103904887 > 24859296 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 283.26 > 1.15 > 4 > 2 > 79.8 > 0.07 > 7943.28 > 630.96 > 1000.00 > 6309.57 > 1258.93 > 316.23 > 5011.87 > 398.11 > 2511.89 > 794.33 > 5.01 > 5.01 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 3981.07 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 5011.87 > 794.33 > 7943.28 > 1995.26 > 251.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1258.93 > 1995.26 > 1258.93 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 251.19 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 398.11 > 3981.07 > 6309.57 > 3162.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 100.00 > 630.96 $$$$ 103904888 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 10 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 9 24 1 0 0 0 0 M END > 2302 > 103904888 > 24859013 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 333.27 > 1.89 > 4 > 2 > 79.8 > 0.05 > 7943.28 > 794.33 > 2511.89 > 6309.57 > 1258.93 > 251.19 > 5011.87 > 398.11 > 2511.89 > 794.33 > 6.31 > 15.85 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 1584.89 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 3162.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 1995.26 > 398.11 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 7943.28 > 1258.93 > 1000.00 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 6309.57 > 1995.26 > 1000.00 > 1584.89 > 1584.89 > 1584.89 > 39.81 > 1000.00 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 794.33 > 630.96 $$$$ 103904889 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 15 20 1 0 0 0 0 M END > 2303 > 103904889 > 24772168 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 265.27 > 0.95 > 4 > 2 > 79.8 > 0.09 > 125.89 > 6309.57 > 3162.28 > 2511.89 > 6309.57 > 1258.93 > 199.53 > 5011.87 > 398.11 > 2511.89 > 794.33 > 39.81 > 7.94 > 1995.26 > 1584.89 > 1584.89 > 3162.28 > 2511.89 > 1000.00 > 6309.57 > 630.96 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 6309.57 > 1584.89 > 7943.28 > 1000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 251.19 > 3162.28 > 10000.00 > 1995.26 > 501.19 > 3162.28 > 5011.87 > 7943.28 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 1258.93 > 6309.57 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 158.49 > 501.19 > 7943.28 > 2511.89 > 5011.87 > 3981.07 > 1584.89 > 1000.00 > 6309.57 > 2511.89 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1000.00 > 1995.26 > 3981.07 > 1995.26 > 251.19 > 1584.89 > 1584.89 > 79.43 > 1995.26 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 2511.89 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1995.26 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 158.49 > 630.96 $$$$ 103904890 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 9 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 8 23 2 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 M END > 2304 > 103904890 > 24858860 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 333.27 > 1.89 > 4 > 2 > 79.8 > 0.05 > 7943.28 > 630.96 > 2511.89 > 6309.57 > 1258.93 > 794.33 > 3162.28 > 398.11 > 2511.89 > 794.33 > 25.12 > 63.10 > 1000.00 > 1584.89 > 1584.89 > 1000.00 > 2511.89 > 3981.07 > 6309.57 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 1995.26 > 3162.28 > 10000.00 > 1995.26 > 39.81 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 1000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 1995.26 > 1000.00 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 5011.87 > 199.53 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 630.96 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 3162.28 > 630.96 $$$$ 103904891 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 18 2 0 0 0 0 7 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 6 22 2 0 0 0 0 22 23 1 0 0 0 0 3 23 2 0 0 0 0 M END > 2305 > 103904891 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 373.2 > 3.06 > 4 > 2 > 76.14 > 0.11 > 7943.28 > 794.33 > 2511.89 > 6309.57 > 1258.93 > 251.19 > 5011.87 > 398.11 > 100.00 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 25.12 > 2511.89 > 6309.57 > 10.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 2511.89 > 1000.00 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 3162.28 > 12.59 > 1584.89 > 6309.57 > 1995.26 > 5.01 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 15.85 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 25.12 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 794.33 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 6.31 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 2511.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 39.81 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 7.94 > 10000.00 > 5011.87 > 10000.00 > 5011.87 > 2511.89 > 50.12 > 5011.87 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 6309.57 > 630.96 $$$$ 103904892 Marvin 03131108150D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 3 0 0 0 0 M END > 2308 > 103904892 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 317.73 > 2.2 > 5 > 2 > 99.93 > 0.03 > 12.59 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1584.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 10000.00 > 1995.26 > 3981.07 > 3981.07 > 6309.57 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1258.93 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 630.96 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 5011.87 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 3162.28 > 3162.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 3162.28 > 7943.28 > 3162.28 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 1584.89 > 7943.28 > 630.96 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904893 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 10 21 1 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 M END > 2310 > 103904893 > 24859158 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 301.25 > 1.36 > 4 > 2 > 79.8 > 0.06 > 3981.07 > 251.19 > 1000.00 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 1584.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 19.95 > 25.12 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 199.53 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904894 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 11 26 1 0 0 0 0 7 26 2 0 0 0 0 26 27 1 0 0 0 0 4 27 2 0 0 0 0 M END > 2312 > 103904894 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 370.33 > 4.55 > 3 > 2 > 66.91 > 0.05 > 3981.07 > 1584.89 > 1584.89 > 2511.89 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 39.81 > 39.81 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3162.28 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 79.43 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904895 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 10 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 5 30 2 0 0 0 0 9 30 1 0 0 0 0 M END > 2315 > 103904895 > 24859161 > PubChem > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 417.38 > 3.43 > 5 > 2 > 79.38 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 794.33 > 10.00 > 10.00 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 1995.26 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 50.12 > 199.53 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 10000.00 $$$$ 103904896 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 2317 > 103904896 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 362.31 > 3.02 > 4 > 2 > 76.14 > 0.02 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 2511.89 > 3162.28 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 15.85 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 158.49 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1995.26 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 5011.87 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904897 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 3 0 0 0 0 9 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 5 26 2 0 0 0 0 M END > 2318 > 103904897 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 357.29 > 2.92 > 4 > 2 > 90.7 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 3162.28 > 5011.87 > 398.11 > 2511.89 > 794.33 > 6.31 > 3.98 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 316.23 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 2511.89 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904898 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 5 28 2 0 0 0 0 M END > 2319 > 103904898 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 400.28 > 4.41 > 3 > 2 > 66.91 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 5.01 > 7.94 > 1995.26 > 1584.89 > 1584.89 > 3162.28 > 2511.89 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 3981.07 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 1995.26 > 1584.89 > 5011.87 > 1995.26 > 158.49 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 2511.89 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1995.26 > 10000.00 > 3162.28 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 5011.87 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 3981.07 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904899 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 14 24 2 0 0 0 0 18 24 1 0 0 0 0 9 25 1 0 0 0 0 5 25 2 0 0 0 0 M END > 2320 > 103904899 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 366.73 > 4.13 > 3 > 2 > 66.91 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 63.10 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 1258.93 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 50.12 > 6309.57 > 79.43 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904900 Marvin 03131108150D 24 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 3 0 0 0 0 M END > 2321 > 103904900 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 347.71 > 1.35 > 7 > 3 > 137.22 > 0.01 > 79.43 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 5011.87 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 5011.87 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 6309.57 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 2511.89 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103904901 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 9 28 1 0 0 0 0 5 28 2 0 0 0 0 M END > 2322 > 103904901 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 400.28 > 4.41 > 3 > 2 > 66.91 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 19.95 > 6.31 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 794.33 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1258.93 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 1000.00 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904902 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 11 26 1 0 0 0 0 7 26 2 0 0 0 0 26 27 1 0 0 0 0 4 27 2 0 0 0 0 M END > 2323 > 103904902 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 374.36 > 4.87 > 3 > 2 > 66.91 > 0.05 > 3981.07 > 3162.28 > 1258.93 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 5.01 > 6.31 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 158.49 > 1995.26 > 6309.57 > 6309.57 > 2511.89 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 1995.26 $$$$ 103904903 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 2324 > 103904903 > 49 > 57 > O=C(Nc1ccccn1)Nc2ccnc3ccccc23 > 362.31 > 3.45 > 4 > 2 > 76.14 > 0.38 > 3981.07 > 3981.07 > 1584.89 > 100.00 > 2511.89 > 3981.07 > 251.19 > 2511.89 > 125.89 > 3981.07 > 3162.28 > 125.89 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 63.10 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 5011.87 > 2511.89 > 1995.26 > 1258.93 > 3981.07 > 2511.89 > 6309.57 > 100.00 > 3981.07 > 158.49 > 1584.89 > 6309.57 > 3162.28 > 25.12 > 125.89 > 15.85 > 63.10 > 501.19 > 100.00 > 50.12 > 5011.87 > 501.19 > 630.96 > 50.12 > 3981.07 > 398.11 > 7943.28 > 630.96 $$$$ 103904904 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 2325 > 103904904 > 50 > 14 > c1ccc2[nH]c(nc2c1)c3n[nH]c4ccccc34 > 290.36 > 4.74 > 2 > 2 > 57.36 > 0.41 > 199.53 > 1258.93 > 316.23 > 316.23 > 1258.93 > 1000.00 > 251.19 > 501.19 > 79.43 > 7.94 > 251.19 > 1995.26 > 1258.93 > 1258.93 > 50.12 > 398.11 > 251.19 > 630.96 > 1995.26 > 39.81 > 316.23 > 1258.93 > 2511.89 > 5011.87 > 63.10 > 125.89 > 6.31 > 1584.89 > 10000.00 > 125.89 > 6309.57 > 10000.00 > 1584.89 > 1584.89 > 50.12 > 501.19 > 794.33 > 63.10 > 125.89 > 3981.07 > 158.49 > 1995.26 > 79.43 > 3162.28 > 100000.00 > 19.95 > 7943.28 > 199.53 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 1995.26 > 1584.89 > 158.49 > 1000.00 > 1584.89 > 2511.89 > 1000.00 > 1258.93 > 1000.00 > 501.19 > 1258.93 > 630.96 > 199.53 > 2511.89 > 5011.87 > 3162.28 > 10000.00 > 1258.93 > 794.33 > 316.23 > 1584.89 > 501.19 > 6309.57 > 1258.93 > 316.23 > 1000.00 > 7943.28 > 1258.93 > 3162.28 > 1000.00 > 1584.89 > 1000.00 > 501.19 > 3981.07 > 1258.93 > 10000.00 > 1995.26 > 501.19 > 158.49 > 79.43 > 1584.89 > 501.19 > 398.11 > 1258.93 > 6309.57 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 630.96 > 199.53 > 10000.00 > 79.43 > 316.23 > 3981.07 > 251.19 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 1584.89 > 1584.89 > 63.10 > 1995.26 > 251.19 > 158.49 > 251.19 > 79.43 > 7943.28 > 316.23 > 15.85 > 3162.28 > 3981.07 > 251.19 > 398.11 > 1258.93 > 398.11 > 158.49 $$$$ 103904905 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 2328 > 103904905 > 50 > 14 > c1ccc2[nH]c(nc2c1)c3n[nH]c4ccccc34 > 386.45 > 4.06 > 4 > 2 > 101.46 > 0.45 > 630.96 > 3981.07 > 794.33 > 1995.26 > 398.11 > 2511.89 > 199.53 > 1258.93 > 398.11 > 501.19 > 1258.93 > 630.96 > 1995.26 > 6309.57 > 3981.07 > 630.96 > 501.19 > 1000.00 > 630.96 > 100.00 > 501.19 > 125.89 > 3981.07 > 3162.28 > 50.12 > 501.19 > 251.19 > 794.33 > 1584.89 > 1584.89 > 3981.07 > 158.49 > 251.19 > 1258.93 > 3162.28 > 3162.28 > 316.23 > 1584.89 > 63.10 > 2511.89 > 1000.00 > 6309.57 > 398.11 > 1000.00 > 3981.07 > 2511.89 > 2511.89 > 501.19 > 316.23 > 1000.00 > 100.00 > 199.53 > 100.00 > 5011.87 > 316.23 > 1995.26 > 25.12 > 2511.89 > 1584.89 > 6309.57 > 1000.00 > 3981.07 > 19.95 > 1995.26 > 3981.07 > 3981.07 $$$$ 103904906 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 2329 > 103904906 > 50 > 14 > c1ccc2[nH]c(nc2c1)c3n[nH]c4ccccc34 > 290.36 > 4.74 > 2 > 2 > 57.36 > 0.42 > 199.53 > 1258.93 > 316.23 > 316.23 > 1258.93 > 1000.00 > 251.19 > 501.19 > 79.43 > 7.94 > 251.19 > 1995.26 > 1258.93 > 1258.93 > 50.12 > 398.11 > 251.19 > 630.96 > 1995.26 > 39.81 > 316.23 > 1258.93 > 2511.89 > 5011.87 > 63.10 > 125.89 > 6.31 > 1584.89 > 10000.00 > 125.89 > 6309.57 > 10000.00 > 1584.89 > 1584.89 > 50.12 > 501.19 > 794.33 > 63.10 > 125.89 > 3981.07 > 158.49 > 79.43 > 3162.28 > 100000.00 > 19.95 > 7943.28 > 199.53 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 1995.26 > 1584.89 > 158.49 > 1000.00 > 1584.89 > 2511.89 > 251.19 > 1000.00 > 1258.93 > 1000.00 > 501.19 > 1258.93 > 630.96 > 199.53 > 2511.89 > 5011.87 > 3162.28 > 10000.00 > 1258.93 > 794.33 > 316.23 > 1584.89 > 501.19 > 6309.57 > 1258.93 > 316.23 > 1000.00 > 7943.28 > 1258.93 > 3162.28 > 1000.00 > 1584.89 > 1000.00 > 501.19 > 3981.07 > 1258.93 > 10000.00 > 1995.26 > 501.19 > 158.49 > 79.43 > 1584.89 > 501.19 > 398.11 > 1258.93 > 6309.57 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 630.96 > 199.53 > 10000.00 > 79.43 > 316.23 > 3981.07 > 251.19 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1995.26 > 1584.89 > 1584.89 > 63.10 > 1995.26 > 251.19 > 158.49 > 251.19 > 79.43 > 7943.28 > 316.23 > 15.85 > 3162.28 > 3981.07 > 251.19 > 398.11 > 1258.93 > 398.11 > 158.49 $$$$ 103904907 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 17 23 2 0 0 0 0 M END > 2335 > 103904907 > 50 > 14 > c1ccc2[nH]c(nc2c1)c3n[nH]c4ccccc34 > 369.26 > 5.49 > 2 > 2 > 57.36 > 0 > 3162.28 > 2511.89 > 1258.93 $$$$ 103904908 Marvin 03131108150D 24 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 2339 > 103904908 > 51 > 4 > C(N1CCC1)c2ccc(cc2)c3onc(n3)c4ccccc4 > 339.41 > 2.5 > 4 > 1 > 64.11 > 0.06 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1000.00 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 630.96 > 10000.00 > 1584.89 > 1258.93 > 31.62 > 2511.89 > 3162.28 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 501.19 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 5011.87 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 794.33 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 1584.89 > 630.96 > 1995.26 > 10000.00 > 1258.93 > 1995.26 > 3162.28 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 398.11 > 1584.89 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904909 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 2340 > 103904909 > 51 > 4 > C(N1CCC1)c2ccc(cc2)c3onc(n3)c4ccccc4 > 334.37 > 1.67 > 5 > 1 > 77 > 0.06 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 2511.89 > 1584.89 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 398.11 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 125.89 > 3981.07 > 630.96 > 1258.93 > 6309.57 > 3162.28 > 3.98 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904910 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 20 29 2 0 0 0 0 29 30 1 0 0 0 0 17 30 2 0 0 0 0 M END > 2341 > 103904910 > 24824725 > PubChem > 51 > 4 > C(N1CCC1)c2ccc(cc2)c3onc(n3)c4ccccc4 > 427.88 > 1.02 > 6 > 1 > 88.69 > 0 > 5011.87 > 6309.57 $$$$ 103904911 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 2342 > 103904911 > 51 > 4 > C(N1CCC1)c2ccc(cc2)c3onc(n3)c4ccccc4 > 353.44 > 2.79 > 4 > 1 > 64.11 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 31.62 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904912 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 10 19 2 0 0 0 0 19 20 1 0 0 0 0 7 20 2 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 M END > 2343 > 103904912 > 52 > 5 > O=C1Nc2ccccc2n3cc(cc13)c4ccccc4 > 331.39 > 1.57 > 3 > 1 > 71.41 > 0.28 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 1584.89 > 5011.87 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 1995.26 > 1995.26 > 1258.93 > 3162.28 > 1584.89 > 2511.89 > 5011.87 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 1995.26 > 2511.89 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 1584.89 > 1584.89 > 3981.07 > 1995.26 > 3162.28 > 2511.89 > 1995.26 > 5011.87 > 1584.89 > 3981.07 > 1995.26 > 2511.89 > 1584.89 > 6309.57 > 1584.89 > 6309.57 > 1995.26 > 1258.93 > 794.33 > 3981.07 > 3162.28 > 1584.89 > 6309.57 > 2511.89 > 100000.00 > 1584.89 > 10.00 > 251.19 > 2511.89 > 31.62 > 79.43 > 79.43 > 5011.87 > 15.85 > 501.19 > 31.62 > 1995.26 > 251.19 > 1584.89 > 1995.26 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 199.53 > 50.12 > 7943.28 > 316.23 > 5011.87 > 251.19 > 251.19 > 1995.26 > 100.00 > 7943.28 > 1584.89 > 630.96 > 7943.28 > 158.49 > 63.10 > 158.49 > 10000.00 > 7943.28 > 7943.28 > 794.33 > 251.19 > 79.43 > 1995.26 > 7943.28 > 7943.28 > 1258.93 > 199.53 > 6309.57 > 1258.93 > 3981.07 > 39.81 > 1584.89 > 7943.28 > 15.85 > 158.49 > 501.19 > 199.53 > 79.43 > 3162.28 > 5011.87 > 2511.89 > 1584.89 > 1995.26 > 1584.89 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 39.81 > 3162.28 > 3981.07 > 316.23 > 251.19 > 50.12 > 199.53 > 251.19 > 10.00 > 79.43 > 251.19 > 501.19 > 630.96 > 158.49 > 7943.28 > 316.23 > 3162.28 > 3162.28 > 2511.89 > 3981.07 > 6309.57 > 1584.89 > 3981.07 > 3981.07 $$$$ 103904913 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 16 20 1 0 0 0 0 12 21 1 0 0 0 0 8 21 2 0 0 0 0 M END > 2344 > 103904913 > 45273796 > PubChem > 52 > 5 > O=C1Nc2ccccc2n3cc(cc13)c4ccccc4 > 281.31 > 1.54 > 2 > 1 > 54.34 > 0.28 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 316.23 > 2511.89 > 794.33 > 199.53 > 50.12 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 398.11 > 3162.28 > 3981.07 > 501.19 > 794.33 > 5011.87 > 1258.93 > 3981.07 > 10000.00 > 31.62 > 7943.28 > 630.96 > 251.19 > 398.11 > 10000.00 > 125.89 > 1258.93 > 39.81 > 6309.57 > 25.12 > 10000.00 > 3162.28 > 1584.89 > 79.43 > 1000.00 > 7943.28 > 125.89 > 316.23 > 316.23 > 5011.87 > 79.43 > 1995.26 > 39.81 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 794.33 > 316.23 > 7943.28 > 1584.89 > 5011.87 > 1258.93 > 6309.57 > 10000.00 > 794.33 > 7943.28 > 1584.89 > 3981.07 > 7943.28 > 6309.57 > 398.11 > 1000.00 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 1584.89 > 251.19 > 5011.87 > 7943.28 > 7943.28 > 3162.28 > 1000.00 > 6309.57 > 1995.26 > 3981.07 > 158.49 > 1584.89 > 7943.28 > 79.43 > 2511.89 > 7943.28 > 1995.26 > 251.19 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 3162.28 > 3981.07 > 1000.00 > 794.33 > 158.49 > 1584.89 > 1584.89 > 125.89 > 398.11 > 1000.00 > 1000.00 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1995.26 > 398.11 > 10000.00 > 630.96 $$$$ 103904914 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 9 22 2 0 0 0 0 M END > 2345 > 103904914 > 52 > 5 > O=C1Nc2ccccc2n3cc(cc13)c4ccccc4 > 290.32 > 3.45 > 2 > 1 > 43.26 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 2511.89 > 6309.57 > 158.49 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 501.19 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 251.19 > 3162.28 > 100000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 630.96 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 158.49 > 3981.07 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 3981.07 > 7943.28 $$$$ 103904915 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 8 21 2 0 0 0 0 M END > 2346 > 103904915 > 52 > 5 > O=C1Nc2ccccc2n3cc(cc13)c4ccccc4 > 294.74 > 4.14 > 1 > 1 > 34.03 > 0 > 1584.89 > 3162.28 > 100000.00 > 3162.28 > 10000.00 $$$$ 103904916 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 13 22 1 0 0 0 0 18 22 1 0 0 0 0 14 23 1 0 0 0 0 10 23 2 0 0 0 0 M END > 2347 > 103904916 > 52 > 5 > O=C1Nc2ccccc2n3cc(cc13)c4ccccc4 > 310.35 > 0.51 > 3 > 2 > 80.36 > 0.33 > 158.49 > 1995.26 > 3162.28 $$$$ 103904917 Marvin 03131108150D 26 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 11 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 26 1 0 0 0 0 M END > 2366 > 103904917 > 53 > 57 > O=S(=O)(NC1CCC(C1)c2ncc3cnc4[nH]ccc4n23)C5CC5 > 373.47 > 1.78 > 4 > 2 > 92.15 > 0.2 > 3981.07 > 3162.28 > 1584.89 > 3981.07 > 1584.89 > 3981.07 > 794.33 > 1995.26 > 2511.89 > 1258.93 > 3981.07 > 3162.28 > 6309.57 > 398.11 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 0.13 > 3.98 > 1000.00 > 3981.07 > 100.00 > 199.53 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 1995.26 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 1995.26 > 199.53 > 3981.07 > 199.53 > 1258.93 > 6309.57 > 501.19 > 31.62 > 3162.28 > 1258.93 > 1995.26 > 3162.28 > 1995.26 > 1584.89 > 2511.89 > 6309.57 > 12.59 > 3162.28 > 158.49 > 1000.00 > 6309.57 > 501.19 > 2511.89 > 3162.28 > 1584.89 > 3981.07 $$$$ 103904918 Marvin 03131108150D 24 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 11 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 M END > 2386 > 103904918 > 44595900 > PubChem > 53 > 57 > O=S(=O)(NC1CCC(C1)c2ncc3cnc4[nH]ccc4n23)C5CC5 > 322.36 > 0.96 > 4 > 1 > 90.08 > 0.13 > 3981.07 > 3162.28 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 2511.89 > 3981.07 > 2511.89 > 3162.28 > 0.79 > 3.16 > 1258.93 > 2511.89 > 316.23 > 1000.00 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 2511.89 > 3981.07 > 2511.89 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 501.19 > 3981.07 > 1258.93 > 316.23 > 6309.57 > 2511.89 > 25.12 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 316.23 > 6309.57 > 6309.57 > 794.33 > 7943.28 > 3162.28 > 3981.07 > 3162.28 > 3981.07 $$$$ 103904919 Marvin 03131108150D 24 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 2406 > 103904919 > 11674483 > PubChem > 55 > 2 > O=C(NCc1ccccc1)c2cnc(s2)c3ccncc3 > 338.42 > 3.6 > 3 > 1 > 51.22 > 0.11 > 3981.07 > 3162.28 > 1584.89 > 79.43 > 3981.07 > 2511.89 > 1584.89 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 1000.00 > 1000.00 > 1258.93 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 79.43 > 3981.07 > 316.23 > 1995.26 > 6309.57 > 3162.28 > 1.26 > 1584.89 > 398.11 > 199.53 > 6309.57 > 3162.28 > 3162.28 > 316.23 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 2511.89 $$$$ 103904920 Marvin 03131108150D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 M ISO 3 1 2 3 2 4 2 M END > 2407 > 103904920 > 55 > 2 > O=C(NCc1ccccc1)c2cnc(s2)c3ccncc3 > 356.41 > 2.79 > 4 > 1 > 64.11 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3162.28 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 12.59 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904921 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 14 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 8 22 2 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 2 0 0 0 0 M END > 2410 > 103904921 > 6620116 > PubChem > 56 > 6 > N(c1ccccc1)c2ccc3nnc(c4ccccc4)n3n2 > 335.79 > 3.9 > 4 > 1 > 55.11 > 0.1 > 7943.28 > 2511.89 > 6309.57 > 5011.87 > 794.33 > 794.33 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 316.23 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 158.49 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 251.19 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 398.11 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 251.19 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103904922 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 17 24 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 11 25 2 0 0 0 0 9 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 2411 > 103904922 > 56 > 6 > N(c1ccccc1)c2ccc3nnc(c4ccccc4)n3n2 > 347.37 > 3.2 > 6 > 1 > 73.57 > 0.02 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 5011.87 > 501.19 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 1000.00 > 6309.57 > 7943.28 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904923 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 16 23 1 0 0 0 0 13 23 1 0 0 0 0 23 24 1 0 0 0 0 10 24 2 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 2412 > 103904923 > 56 > 6 > N(c1ccccc1)c2ccc3nnc(c4ccccc4)n3n2 > 381.82 > 3.86 > 6 > 1 > 73.57 > 0.02 > 7943.28 > 3981.07 > 7943.28 > 6309.57 > 1258.93 > 7943.28 > 10000.00 > 10000.00 > 5011.87 > 501.19 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904924 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 14 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 0 0 0 0 8 22 2 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 2 0 0 0 0 M END > 2413 > 103904924 > MFCD00219983 > ACD > 56 > 6 > N(c1ccccc1)c2ccc3nnc(c4ccccc4)n3n2 > 315.37 > 3.72 > 4 > 1 > 55.11 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 5011.87 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 199.53 > 1584.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3981.07 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1995.26 > 1995.26 > 1995.26 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904925 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 M END > 2421 > 103904925 > MFCD00182093 > ACD > 59 > 5 > C(=Cc1nc2ccccc2[nH]1)c3ccccc3 > 277.28 > 3.15 > 4 > 3 > 89.95 > 0.06 > 3162.28 > 2511.89 > 398.11 > 3162.28 > 3981.07 > 1258.93 > 3981.07 > 5011.87 > 2511.89 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 3981.07 > 3162.28 > 1258.93 > 2511.89 > 3162.28 > 1995.26 > 5011.87 > 1584.89 > 5011.87 > 501.19 > 2511.89 > 2511.89 > 1000.00 > 2511.89 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 5011.87 > 2511.89 > 1584.89 > 3981.07 > 3162.28 > 630.96 > 3981.07 > 1995.26 > 3162.28 > 6309.57 > 2511.89 > 1995.26 > 3981.07 > 2511.89 > 1258.93 > 6309.57 > 3162.28 > 2511.89 > 251.19 > 1258.93 > 1584.89 > 6309.57 > 1995.26 > 3162.28 > 3162.28 > 1258.93 > 3981.07 > 3981.07 $$$$ 103904926 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 2423 > 103904926 > MFCD01065885 > ACD > 59 > 5 > C(=Cc1nc2ccccc2[nH]1)c3ccccc3 > 370.2 > 4.07 > 4 > 2 > 81.93 > 0.22 > 794.33 > 630.96 > 1995.26 > 6309.57 > 15.85 > 7.94 > 5011.87 > 398.11 > 1258.93 > 794.33 > 316.23 > 501.19 > 1258.93 > 794.33 > 398.11 > 1995.26 > 2511.89 > 10000.00 > 501.19 > 39.81 > 3162.28 > 1258.93 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 794.33 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 3162.28 > 794.33 > 1000.00 > 1584.89 > 7943.28 > 125.89 > 3162.28 > 1584.89 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 79.43 > 2511.89 > 398.11 > 7943.28 > 6309.57 > 6309.57 > 1584.89 > 3981.07 > 1000.00 > 6309.57 > 10000.00 > 251.19 > 1000.00 > 5011.87 > 5011.87 > 100.00 > 12.59 > 5011.87 > 7943.28 > 1995.26 > 2511.89 > 251.19 > 2511.89 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 1584.89 > 501.19 > 125.89 > 1258.93 > 3162.28 > 7943.28 > 10000.00 > 79.43 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 199.53 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 794.33 > 3981.07 > 794.33 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904927 Marvin 03131108150D 16 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 M END > 2424 > 103904927 > 59 > 5 > C(=Cc1nc2ccccc2[nH]1)c3ccccc3 > 219.24 > 1.24 > 4 > 2 > 81 > 0.04 > 3981.07 > 3981.07 > 398.11 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 5011.87 > 3981.07 > 5011.87 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 3981.07 > 6309.57 > 6309.57 > 6309.57 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904928 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 2425 > 103904928 > MFCD06191890 > ACD > 59 > 5 > C(=Cc1nc2ccccc2[nH]1)c3ccccc3 > 290.32 > 3.84 > 3 > 2 > 66.73 > 0 > 1258.93 > 100000.00 $$$$ 103904929 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 2 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 2426 > 103904929 > 60 > 5 > C(Oc1ccc(CN2CCC2)cc1)c3ccccc3 > 379.37 > 1.32 > 4 > 1 > 49.77 > 0.07 > 2511.89 > 5011.87 > 6309.57 > 2511.89 > 6309.57 > 5011.87 > 5011.87 > 6309.57 > 3162.28 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 501.19 $$$$ 103904930 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 11 20 2 0 0 0 0 20 21 1 0 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 4 23 1 0 0 0 0 M END > 2427 > 103904930 > 46872622 > PubChem > 60 > 5 > C(Oc1ccc(CN2CCC2)cc1)c3ccccc3 > 331.79 > 0.56 > 4 > 1 > 49.77 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 3981.07 > 2511.89 > 1258.93 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 125.89 $$$$ 103904931 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 4 27 1 0 0 0 0 M END > 2428 > 103904931 > 60 > 5 > C(Oc1ccc(CN2CCC2)cc1)c3ccccc3 > 383.34 > 1.04 > 4 > 1 > 49.77 > 0 > 3162.28 > 2511.89 $$$$ 103904932 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 4 27 1 0 0 0 0 M END > 2429 > 103904932 > 60 > 5 > C(Oc1ccc(CN2CCC2)cc1)c3ccccc3 > 399.79 > 1.5 > 4 > 1 > 49.77 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 1000.00 > 1995.26 > 79.43 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904933 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 8 25 2 0 0 0 0 6 26 1 0 0 0 0 4 26 1 0 0 0 0 M END > 2430 > 103904933 > 60 > 5 > C(Oc1ccc(CN2CCC2)cc1)c3ccccc3 > 365.35 > 0.84 > 4 > 1 > 49.77 > 0.04 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 5011.87 > 3981.07 > 5011.87 > 5011.87 > 398.11 > 6309.57 > 3981.07 > 6309.57 > 3981.07 > 6309.57 > 6309.57 > 6309.57 > 3981.07 > 3981.07 > 3981.07 $$$$ 103904934 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 9 22 1 0 0 0 0 5 22 2 0 0 0 0 M END > 2431 > 103904934 > 61 > 3 > N(c1ccncn1)c2ncc(s2)c3ccccc3 > 311.4 > 2.89 > 5 > 2 > 62.73 > 0.33 > 1584.89 > 630.96 > 3981.07 > 79.43 > 1258.93 > 2511.89 > 15.85 > 1258.93 > 3981.07 > 6309.57 > 3981.07 > 79.43 $$$$ 103904935 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 5 18 2 0 0 0 0 M END > 2432 > 103904935 > 61 > 3 > N(c1ccncn1)c2ncc(s2)c3ccccc3 > 328.23 > 1.98 > 5 > 2 > 62.73 > 0.21 > 199.53 > 3162.28 > 398.11 > 2511.89 > 3981.07 > 501.19 > 3981.07 > 398.11 > 1995.26 > 1258.93 > 2511.89 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 1584.89 > 2511.89 > 1584.89 > 3162.28 > 2511.89 > 5011.87 > 199.53 > 1584.89 > 2511.89 > 501.19 > 501.19 > 3162.28 > 3981.07 > 2511.89 > 2511.89 > 3981.07 > 100.00 > 199.53 > 1584.89 > 3162.28 > 3162.28 > 2511.89 > 3162.28 > 5011.87 > 2511.89 > 1258.93 > 6309.57 > 1995.26 > 1258.93 > 1995.26 > 2511.89 > 3162.28 > 1584.89 > 630.96 > 3981.07 > 1258.93 > 1584.89 > 794.33 > 5011.87 > 3162.28 > 3162.28 > 630.96 > 2511.89 > 100000.00 > 1995.26 > 3981.07 > 1258.93 > 3981.07 > 25.12 > 2511.89 > 794.33 > 3981.07 $$$$ 103904936 Marvin 03131108150D 19 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 12 19 1 0 0 0 0 7 19 2 0 0 0 0 M END > 2433 > 103904936 > 61 > 3 > N(c1ccncn1)c2ncc(s2)c3ccccc3 > 297.81 > 2.59 > 5 > 2 > 62.73 > 0.06 > 1000.00 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 501.19 > 3981.07 > 5011.87 > 1995.26 > 1584.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 158.49 > 316.23 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 1995.26 > 2511.89 > 100000.00 > 6309.57 > 6309.57 > 1258.93 > 3981.07 > 398.11 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904937 Marvin 03131108150D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 19 2 0 0 0 0 11 20 1 0 0 0 0 7 20 2 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 4 23 1 0 0 0 0 23 24 2 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > 2438 > 103904937 > 24864674 > PubChem > 62 > 21 > O=C1C=C(Nc2ccnc(Nc3ccccc3)n2)C1=O > 379.46 > 3.07 > 7 > 3 > 96.01 > 0.39 > 125.89 > 7943.28 > 1258.93 > 6309.57 > 15.85 > 1000.00 > 2511.89 > 25.12 > 501.19 > 794.33 > 501.19 > 794.33 > 1258.93 > 1584.89 > 1584.89 > 158.49 > 2511.89 > 501.19 > 6309.57 > 251.19 > 3162.28 > 2511.89 > 316.23 > 2511.89 > 5011.87 > 5011.87 > 794.33 > 251.19 > 7943.28 > 158.49 > 251.19 > 1584.89 > 251.19 > 630.96 > 7943.28 > 19.95 > 125.89 > 10000.00 > 630.96 > 501.19 > 1584.89 > 316.23 > 15.85 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 15.85 > 1995.26 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 501.19 > 1000.00 > 251.19 > 50.12 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 125.89 > 316.23 > 19.95 > 63.10 > 3162.28 > 1000.00 > 10000.00 > 398.11 > 7943.28 > 25.12 > 316.23 > 50.12 > 5011.87 > 1000.00 > 7943.28 > 7943.28 > 125.89 > 1995.26 > 6309.57 > 3981.07 > 158.49 > 63.10 > 398.11 > 316.23 > 5011.87 > 501.19 > 316.23 > 1584.89 > 10000.00 > 316.23 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 1584.89 > 1995.26 > 1584.89 > 316.23 > 3981.07 > 50.12 > 1584.89 > 316.23 > 5011.87 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 630.96 $$$$ 103904938 Marvin 03131108150D 31 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 12 27 1 0 0 0 0 8 27 2 0 0 0 0 6 28 2 0 0 0 0 28 29 1 0 0 0 0 3 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 2443 > 103904938 > 62 > 21 > O=C1C=C(Nc2ccnc(Nc3ccccc3)n2)C1=O > 425.48 > 2.55 > 9 > 3 > 114.47 > 0.33 > 100.00 > 2511.89 > 19.95 > 3162.28 > 1995.26 > 25.12 > 630.96 > 794.33 > 6309.57 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 158.49 > 2511.89 > 316.23 > 2511.89 > 2511.89 > 630.96 > 2511.89 > 5011.87 > 5011.87 > 1995.26 > 630.96 > 7943.28 > 1000.00 > 7943.28 > 50.12 > 39.81 > 3162.28 > 1584.89 > 199.53 > 7.94 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 12.59 > 1995.26 > 1584.89 > 1000.00 > 1258.93 > 1584.89 > 1995.26 > 630.96 > 1995.26 > 199.53 > 7943.28 > 1584.89 > 5011.87 > 3981.07 > 630.96 > 31.62 > 10000.00 > 199.53 > 79.43 > 7943.28 > 7943.28 > 630.96 > 3162.28 > 5011.87 > 251.19 > 316.23 > 794.33 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 10000.00 > 3981.07 > 50.12 > 1584.89 > 251.19 > 7943.28 > 3162.28 > 3162.28 > 794.33 > 630.96 $$$$ 103904939 Marvin 03131108150D 20 21 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 M END > 2451 > 103904939 > 215253 > MDDR > 62 > 21 > O=C1C=C(Nc2ccnc(Nc3ccccc3)n2)C1=O > 273.33 > 1.24 > 5 > 2 > 71.09 > 0.08 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 79.43 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 6309.57 > 2511.89 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 398.11 > 1584.89 > 1258.93 > 316.23 > 5011.87 > 6309.57 > 5011.87 > 10000.00 > 1995.26 > 1995.26 > 3162.28 > 1584.89 > 5011.87 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 79.43 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 630.96 > 630.96 > 7943.28 > 501.19 > 398.11 > 1000.00 > 501.19 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 501.19 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 3981.07 > 100.00 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 5011.87 > 1584.89 > 5011.87 > 1000.00 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904940 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 2455 > 103904940 > 63 > 1 > c1ccc(cc1)c2n[nH]c3sccc23 > 275.3 > 2.67 > 2 > 2 > 57.78 > 0.23 > 7943.28 > 398.11 > 2511.89 > 6309.57 > 398.11 > 5011.87 > 3981.07 > 158.49 > 630.96 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 398.11 > 2511.89 > 10000.00 > 794.33 > 199.53 > 1995.26 > 398.11 > 10000.00 > 2511.89 > 5011.87 > 398.11 > 5011.87 > 630.96 > 1584.89 > 7943.28 > 199.53 > 1584.89 > 794.33 > 5011.87 > 3981.07 > 630.96 > 1584.89 > 10000.00 > 1995.26 > 125.89 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 1584.89 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 1995.26 > 199.53 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 1995.26 > 3162.28 > 10000.00 > 1258.93 > 5011.87 > 158.49 > 1258.93 > 501.19 > 1000.00 > 501.19 > 2511.89 > 5011.87 > 5011.87 > 1258.93 > 1258.93 > 6309.57 > 1000.00 > 5011.87 > 3981.07 > 7943.28 > 7943.28 > 125.89 > 1995.26 > 6309.57 > 1995.26 > 199.53 > 1584.89 > 1584.89 > 1995.26 > 1000.00 > 630.96 > 794.33 > 630.96 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 501.19 > 10000.00 > 630.96 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 398.11 > 794.33 > 1584.89 > 1258.93 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 6309.57 $$$$ 103904941 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 15 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > 2457 > 103904941 > 64 > 7 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 392.43 > 2.53 > 5 > 1 > 107.41 > 0 > 1995.26 > 1995.26 > 2511.89 > 1258.93 > 3162.28 > 3981.07 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 100000.00 > 5011.87 $$$$ 103904942 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 2458 > 103904942 > 64 > 7 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 344.37 > 2.23 > 4 > 2 > 79.52 > 0.07 > 1258.93 > 10000.00 > 794.33 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 10000.00 $$$$ 103904943 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 M END > 2459 > 103904943 > 14501860 > PubChem > 64 > 7 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 238.24 > 1.05 > 3 > 1 > 73.28 > 0 > 63095.73 > 100000.00 > 79432.82 > 15848.93 > 100000.00 > 50118.72 > 50118.72 > 100000.00 > 63095.73 > 3981.07 > 100000.00 > 100000.00 $$$$ 103904944 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 2461 > 103904944 > 64 > 7 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 342.39 > 3.81 > 3 > 1 > 59.29 > 0 > 7943.28 > 1995.26 $$$$ 103904945 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 2 0 0 0 0 M END > 2462 > 103904945 > 64 > 7 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 342.39 > 3.78 > 3 > 1 > 59.29 > 0 > 3162.28 > 1995.26 > 1258.93 $$$$ 103904946 Marvin 03131108150D 34 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 23 33 2 0 0 0 0 33 34 1 0 0 0 0 20 34 2 0 0 0 0 M END > 2464 > 103904946 > 66 > 5 > C1CCC(C1)Nc2ccc(cc2)c3onc(n3)c4ccccc4 > 475.46 > 5.19 > 6 > 2 > 97.48 > 0 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 1000.00 > 6309.57 > 6309.57 > 10000.00 > 2511.89 > 3981.07 > 1000.00 > 10000.00 > 5011.87 > 5011.87 > 3981.07 > 7943.28 $$$$ 103904947 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 2 0 0 0 0 M END > 2465 > 103904947 > 18732328 > PubChem > 66 > 5 > C1CCC(C1)Nc2ccc(cc2)c3onc(n3)c4ccccc4 > 304.14 > 2.35 > 3 > 0 > 39.42 > 0.11 > 7943.28 > 1584.89 > 2511.89 > 6309.57 > 2511.89 > 3981.07 > 158.49 > 2511.89 > 794.33 > 3162.28 > 1584.89 > 1258.93 > 2511.89 > 10000.00 > 1584.89 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 1258.93 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 316.23 > 199.53 > 10000.00 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 1995.26 > 1995.26 > 1995.26 > 7943.28 > 3162.28 > 2511.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 251.19 > 2511.89 > 1258.93 > 501.19 > 3162.28 > 2511.89 > 10000.00 > 7943.28 > 2511.89 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 5011.87 > 1584.89 > 1584.89 > 251.19 > 3162.28 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 10000.00 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 794.33 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 316.23 $$$$ 103904948 Marvin 03131108150D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 20 30 2 0 0 0 0 30 31 1 0 0 0 0 17 31 2 0 0 0 0 M END > 2467 > 103904948 > 25001823 > PubChem > 66 > 5 > C1CCC(C1)Nc2ccc(cc2)c3onc(n3)c4ccccc4 > 441.91 > 4.92 > 6 > 2 > 97.48 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 6309.57 > 251.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 501.19 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904949 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 2 0 0 0 0 27 28 1 0 0 0 0 17 28 2 0 0 0 0 M END > 2468 > 103904949 > 66 > 5 > C1CCC(C1)Nc2ccc(cc2)c3onc(n3)c4ccccc4 > 404.84 > 3.45 > 6 > 2 > 97.84 > 0 > 1995.26 > 6309.57 > 7943.28 $$$$ 103904950 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 7 19 2 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 2469 > 103904950 > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 328.39 > 1.6 > 5 > 2 > 97.97 > 0.14 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 1584.89 > 5011.87 > 2511.89 > 316.23 > 100.00 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 251.19 > 1995.26 > 3981.07 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 199.53 > 7943.28 > 3162.28 > 398.11 > 1584.89 > 1258.93 > 10000.00 > 794.33 > 158.49 > 1000.00 > 2511.89 > 1258.93 > 10000.00 > 3162.28 > 1584.89 > 199.53 > 1000.00 > 5011.87 > 1584.89 > 794.33 > 5011.87 > 5011.87 > 100.00 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1258.93 > 1995.26 > 7943.28 > 1584.89 > 3981.07 > 1000.00 > 1995.26 > 10000.00 > 630.96 > 5011.87 > 1584.89 > 5011.87 > 7943.28 > 1995.26 > 3162.28 > 7943.28 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 1000.00 > 630.96 > 6309.57 > 1995.26 > 3981.07 > 316.23 > 1584.89 > 7943.28 > 1000.00 > 1995.26 > 7943.28 > 2511.89 > 1000.00 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 1258.93 > 1584.89 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 630.96 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 630.96 > 316.23 > 3981.07 > 398.11 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 794.33 > 1258.93 > 10000.00 $$$$ 103904951 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 2470 > 103904951 > 25205919 > PubChem > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 307.35 > 1.95 > 5 > 2 > 71.09 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 2511.89 > 5011.87 > 2511.89 > 630.96 > 158.49 > 1995.26 > 1584.89 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 501.19 > 3162.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 2511.89 > 1995.26 > 501.19 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 199.53 > 7943.28 > 1000.00 > 6309.57 > 7943.28 > 1000.00 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 3981.07 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 199.53 > 1995.26 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 199.53 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 251.19 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 6309.57 $$$$ 103904952 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 M END > 2471 > 103904952 > 25206387 > PubChem > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 313.74 > 1.64 > 5 > 2 > 71.09 > 0.12 > 501.19 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 501.19 > 316.23 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 630.96 > 501.19 > 10000.00 > 1584.89 > 1258.93 > 100.00 > 1000.00 > 1258.93 > 1584.89 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 5011.87 > 1995.26 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 79.43 > 1258.93 > 7943.28 > 316.23 > 316.23 > 501.19 > 158.49 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 501.19 > 1584.89 > 7943.28 > 10000.00 > 1995.26 > 316.23 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 31.62 > 1000.00 > 1584.89 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904953 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 2 0 0 0 0 M END > 2472 > 103904953 > MFCD03452930 > ACD > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 449.51 > 2.03 > 6 > 3 > 113.08 > 0.66 > 158.49 > 50.12 > 251.19 > 794.33 > 79.43 > 7.94 > 25.12 > 10.00 > 3.16 > 199.53 > 3.98 > 3.16 > 1995.26 > 158.49 > 25.12 > 25.12 > 125.89 > 7.94 > 125.89 > 125.89 > 630.96 > 19.95 > 79.43 > 1258.93 > 199.53 > 1584.89 > 3.98 > 3981.07 > 1584.89 > 12.59 > 316.23 > 39.81 > 3.98 > 15.85 > 1584.89 > 125.89 > 6.31 > 199.53 > 125.89 > 12.59 > 1258.93 > 7943.28 > 3981.07 > 10000.00 > 1584.89 > 1995.26 > 1584.89 > 12.59 > 1258.93 > 1000.00 > 251.19 > 50.12 > 15.85 > 39.81 > 6.31 > 1995.26 > 158.49 > 1258.93 > 79.43 > 199.53 > 10000.00 > 125.89 > 158.49 > 2511.89 > 3162.28 > 1584.89 > 125.89 > 19.95 > 1584.89 > 158.49 > 125.89 > 501.19 > 15.85 > 158.49 > 6.31 > 1258.93 > 1258.93 > 50.12 > 794.33 > 125.89 > 158.49 > 3.98 > 1584.89 > 316.23 > 19.95 > 501.19 > 1995.26 > 12.59 > 1258.93 > 1995.26 > 5011.87 > 31.62 > 1258.93 > 125.89 > 251.19 > 79.43 > 630.96 > 3162.28 > 794.33 > 3981.07 > 3162.28 > 6309.57 > 7943.28 > 1000.00 > 199.53 > 398.11 > 199.53 > 125.89 > 316.23 > 1584.89 > 19.95 > 3.16 > 398.11 > 63.10 > 7943.28 > 251.19 > 1584.89 > 3981.07 > 630.96 > 79.43 > 630.96 $$$$ 103904954 Marvin 03131108150D 18 19 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 M END > 2473 > 103904954 > MFCD03490488 > ACD > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 247.34 > 1.11 > 3 > 2 > 68.01 > 0.06 > 3981.07 > 2511.89 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 794.33 > 1258.93 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 79.43 > 630.96 > 6309.57 > 3162.28 > 2.00 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 316.23 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 79.43 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 100.00 > 794.33 > 7943.28 > 10000.00 > 630.96 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1000.00 > 1995.26 > 3162.28 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103904955 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 M END > 2474 > 103904955 > 25205762 > PubChem > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 293.32 > 1.46 > 5 > 2 > 71.09 > 0.1 > 794.33 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 3162.28 > 5011.87 > 2511.89 > 630.96 > 398.11 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 1000.00 > 10000.00 > 1584.89 > 1258.93 > 199.53 > 2511.89 > 3162.28 > 1584.89 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 5011.87 > 3981.07 > 6309.57 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 158.49 > 7943.28 > 794.33 > 158.49 > 1258.93 > 251.19 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 3981.07 > 5011.87 > 794.33 > 1995.26 > 7943.28 > 10000.00 > 1995.26 > 501.19 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 630.96 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 125.89 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 7943.28 $$$$ 103904956 Marvin 03131108150D 22 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 M END > 2475 > 103904956 > 44574873 > PubChem > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 299.37 > 1.96 > 5 > 2 > 71.09 > 0.06 > 7943.28 > 2511.89 > 199.53 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 316.23 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 1995.26 > 1995.26 > 398.11 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103904957 Marvin 03131108150D 22 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 2476 > 103904957 > 44574873 > PubChem > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 293.32 > 1.36 > 5 > 2 > 71.09 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 398.11 > 2511.89 > 6309.57 > 10000.00 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 251.19 > 5011.87 > 7943.28 > 6309.57 > 10000.00 > 1584.89 > 3162.28 > 6309.57 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 1584.89 > 6309.57 > 5011.87 > 5011.87 > 3162.28 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 2511.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103904958 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 20 26 2 0 0 0 0 M END > 2477 > 103904958 > 23996921 > PubChem > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 342.43 > 4.05 > 2 > 1 > 41.99 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 1000.00 > 398.11 > 1995.26 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 3162.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 158.49 > 316.23 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 5011.87 > 7943.28 > 1995.26 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 10000.00 $$$$ 103904959 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 M END > 2478 > 103904959 > MFCD00684557 > ACD > 67 > 10 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 342.43 > 4.05 > 2 > 1 > 41.99 > 0 > 1000.00 > 10000.00 > 10000.00 > 2511.89 $$$$ 103904960 Marvin 03131108150D 32 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 8 25 2 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 5 32 1 0 0 0 0 26 32 2 0 0 0 0 M END > 2480 > 103904960 > 46224697 > PubChem > 68 > 7 > c1ccc2sc(cc2c1)c3cc(cc4cn[nH]c34)c5c[nH]c6cncnc56 > 439.54 > 3.82 > 5 > 3 > 111.43 > 0.41 > 3981.07 > 1584.89 > 1258.93 > 2511.89 > 2511.89 > 3981.07 > 79.43 > 1000.00 > 630.96 > 3981.07 > 2511.89 > 1258.93 > 3162.28 > 3981.07 > 125.89 > 316.23 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 5011.87 > 3981.07 > 1258.93 > 251.19 > 2511.89 > 3162.28 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 1995.26 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 1995.26 > 1995.26 > 3162.28 > 794.33 > 39.81 > 398.11 > 1995.26 > 3.16 > 5011.87 > 3162.28 > 79.43 > 1000.00 > 1995.26 > 1584.89 > 5011.87 > 1584.89 > 2511.89 > 31.62 > 1995.26 > 398.11 > 1584.89 > 7943.28 > 63.10 > 31.62 > 251.19 > 1995.26 > 251.19 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 3162.28 > 100.00 > 2511.89 > 1995.26 > 3162.28 > 125.89 > 63.10 > 501.19 > 2511.89 > 3162.28 > 63.10 > 7.94 > 251.19 > 199.53 > 251.19 > 501.19 > 1584.89 > 3162.28 > 158.49 > 501.19 > 630.96 > 12.59 > 12.59 > 19.95 > 2511.89 > 1258.93 > 6309.57 > 630.96 > 1258.93 > 7943.28 > 5011.87 > 100.00 > 25.12 > 199.53 > 1.58 > 125.89 > 316.23 > 316.23 > 199.53 > 50.12 > 630.96 > 1995.26 > 39.81 > 1584.89 > 251.19 > 31.62 > 100.00 > 100.00 > 501.19 > 79.43 > 3.16 > 63.10 > 3.16 > 2511.89 > 158.49 > 2511.89 > 1584.89 > 125.89 > 3162.28 > 125.89 > 2511.89 > 794.33 > 3162.28 > 3981.07 > 1258.93 > 630.96 > 1584.89 > 1995.26 > 2511.89 > 199.53 > 1995.26 > 6.31 > 19.95 > 1584.89 > 501.19 > 1995.26 > 1000.00 > 1584.89 > 50.12 > 19.95 > 251.19 > 100.00 > 3981.07 > 3981.07 > 2511.89 > 5011.87 > 1584.89 > 2511.89 > 3981.07 > 3162.28 $$$$ 103904961 Marvin 03131108150D 31 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 2 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 4 31 1 0 0 0 0 25 31 2 0 0 0 0 M END > 2481 > 103904961 > 46224684 > PubChem > 68 > 7 > c1ccc2sc(cc2c1)c3cc(cc4cn[nH]c34)c5c[nH]c6cncnc56 > 425.51 > 3.76 > 5 > 3 > 111.43 > 0.38 > 2511.89 > 2511.89 > 630.96 > 316.23 > 5011.87 > 398.11 > 1584.89 > 794.33 > 158.49 > 1000.00 > 1000.00 > 1584.89 > 1000.00 > 7943.28 > 1258.93 > 5011.87 > 158.49 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 1258.93 > 398.11 > 50.12 > 398.11 > 3162.28 > 794.33 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 158.49 > 794.33 > 3162.28 > 1000.00 > 5011.87 > 7943.28 > 158.49 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 316.23 > 630.96 > 125.89 > 501.19 > 1258.93 > 7943.28 > 3162.28 > 125.89 > 39.81 > 10000.00 > 7943.28 > 19.95 > 794.33 > 1000.00 > 794.33 > 6309.57 > 3162.28 > 316.23 > 6309.57 > 251.19 > 501.19 > 398.11 > 7943.28 > 3981.07 > 5011.87 > 3162.28 > 3162.28 > 158.49 > 3981.07 > 1584.89 > 79.43 > 79.43 > 251.19 > 199.53 > 630.96 $$$$ 103904962 Marvin 03131108150D 32 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 8 25 2 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 5 32 1 0 0 0 0 26 32 2 0 0 0 0 M END > 2482 > 103904962 > 68 > 7 > c1ccc2sc(cc2c1)c3cc(cc4cn[nH]c34)c5c[nH]c6cncnc56 > 439.49 > 3.44 > 5 > 3 > 128.5 > 0.26 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 1000.00 > 100.00 > 5011.87 > 398.11 > 1258.93 > 794.33 > 50.12 > 100.00 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 2511.89 > 3981.07 > 501.19 > 79.43 > 125.89 > 1258.93 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3162.28 > 630.96 > 630.96 > 1000.00 > 39.81 > 1584.89 > 1584.89 > 5011.87 > 3981.07 > 1258.93 > 2511.89 > 1995.26 > 25.12 > 2511.89 > 1584.89 > 7943.28 > 199.53 > 3162.28 > 7943.28 > 2511.89 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1000.00 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 10000.00 > 398.11 > 1584.89 > 1995.26 > 2511.89 > 1584.89 > 5011.87 > 3162.28 > 6309.57 > 3981.07 > 125.89 > 398.11 > 39.81 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 501.19 > 100.00 > 3981.07 > 7.94 > 3162.28 > 79.43 > 5011.87 > 1584.89 > 794.33 > 1995.26 > 1995.26 > 251.19 > 1584.89 > 1584.89 > 1584.89 > 6309.57 > 630.96 > 7943.28 > 1995.26 > 25.12 > 3981.07 > 63.10 > 2511.89 > 630.96 > 10000.00 > 1584.89 > 1584.89 > 7943.28 > 3162.28 > 10000.00 > 1995.26 > 3162.28 > 3981.07 > 5011.87 > 794.33 > 10000.00 > 1995.26 > 7943.28 > 630.96 > 1995.26 > 398.11 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 2511.89 > 1584.89 > 199.53 > 158.49 > 1000.00 > 199.53 > 1258.93 > 1258.93 > 794.33 > 630.96 $$$$ 103904963 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 8 15 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 2 0 0 0 0 M END > 2485 > 103904963 > MFCD08549635 > ACD > 68 > 7 > c1ccc2sc(cc2c1)c3cc(cc4cn[nH]c34)c5c[nH]c6cncnc56 > 273.13 > 4.17 > 1 > 1 > 28.68 > 0.06 > 7943.28 > 6309.57 > 1258.93 > 6309.57 > 1258.93 > 3162.28 > 5011.87 > 100.00 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 5011.87 > 100.00 > 630.96 > 10000.00 > 2511.89 > 5011.87 > 251.19 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 1584.89 > 1584.89 > 10000.00 > 1995.26 > 1584.89 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 501.19 > 1995.26 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 3162.28 > 10000.00 > 1258.93 > 6309.57 > 1258.93 > 6309.57 > 2511.89 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 501.19 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 316.23 > 10000.00 > 794.33 > 7943.28 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 5011.87 > 1584.89 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904964 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 2486 > 103904964 > 69 > 1 > O=C1NC(=Nc2ccccc12)SCc3ccccc3 > 326.37 > 3.44 > 5 > 1 > 69.97 > 0.33 > 5011.87 > 79.43 > 1995.26 $$$$ 103904965 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 1 0 0 0 0 M END > 2487 > 103904965 > 11992146 > PubChem > 70 > 1 > O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4ccccc4 > 307.32 > 3.02 > 2 > 2 > 57.78 > 0.15 > 7943.28 > 1258.93 > 2511.89 > 1995.26 > 630.96 > 10.00 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3981.07 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 1000.00 > 25.12 > 158.49 > 316.23 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 794.33 > 1584.89 > 7943.28 > 316.23 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 316.23 > 1258.93 > 1584.89 > 7943.28 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 630.96 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 630.96 > 630.96 > 158.49 > 3162.28 > 1258.93 > 10000.00 > 1584.89 > 251.19 > 1584.89 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 251.19 > 1995.26 > 1000.00 > 5011.87 > 1584.89 > 1584.89 > 3162.28 > 1584.89 > 199.53 > 7943.28 > 1258.93 > 7943.28 > 10000.00 > 630.96 > 10000.00 > 3981.07 > 7943.28 > 1000.00 > 10000.00 > 7943.28 > 3981.07 > 1995.26 > 1584.89 > 2511.89 > 3981.07 > 7943.28 > 251.19 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 630.96 $$$$ 103904966 Marvin 03131108150D 20 21 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 11 20 1 0 0 0 0 6 20 2 0 0 0 0 M END > 2488 > 103904966 > 10062782 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 289.76 > 1.92 > 4 > 1 > 61.03 > 0.12 > 7943.28 > 1000.00 > 2511.89 > 5011.87 > 1000.00 > 100.00 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2511.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1584.89 > 1584.89 > 251.19 > 1000.00 > 31.62 > 1584.89 > 251.19 > 1258.93 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 501.19 > 3162.28 > 7943.28 > 3981.07 > 5011.87 > 2511.89 > 5011.87 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 199.53 > 5011.87 > 5011.87 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 5011.87 > 6309.57 > 5011.87 > 398.11 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 794.33 > 6309.57 > 3981.07 > 2511.89 > 316.23 > 1258.93 > 7943.28 > 1995.26 > 79.43 > 1000.00 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 158.49 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 3162.28 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 3981.07 > 7943.28 > 794.33 > 10000.00 > 3162.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 50.12 > 158.49 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 6309.57 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904967 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 9 18 1 0 0 0 0 5 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 2489 > 103904967 > 20744807 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 331.41 > 2.6 > 4 > 1 > 61.03 > 0.07 > 7943.28 > 2511.89 > 1258.93 > 199.53 > 5011.87 > 2511.89 > 630.96 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 3981.07 > 10000.00 > 125.89 > 199.53 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 1000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 199.53 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 3162.28 > 7943.28 > 10000.00 > 2511.89 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103904968 Marvin 03131108150D 27 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 18 27 1 0 0 0 0 14 27 2 0 0 0 0 M END > 2492 > 103904968 > 10309109 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 361.44 > 2.15 > 5 > 1 > 70.26 > 0.05 > 7943.28 > 1584.89 > 2511.89 > 6309.57 > 1258.93 > 794.33 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3162.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1995.26 > 1584.89 > 125.89 > 10000.00 > 19.95 > 1584.89 > 1584.89 > 7943.28 > 3981.07 > 10000.00 > 1995.26 > 398.11 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 3981.07 > 1258.93 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 158.49 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 3981.07 > 1258.93 > 7943.28 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 630.96 > 6309.57 > 7943.28 > 5011.87 > 1584.89 > 1000.00 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 79.43 > 1258.93 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103904969 Marvin 03131108150D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 21 30 1 0 0 0 0 17 30 2 0 0 0 0 M END > 2493 > 103904969 > 23646978 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 394.47 > 2.62 > 4 > 2 > 80.89 > 0.05 > 7943.28 > 2511.89 > 1258.93 > 199.53 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2511.89 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 3162.28 > 10000.00 > 199.53 > 100.00 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 1995.26 > 25.12 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 1995.26 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904970 Marvin 03131108150D 20 22 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 11 20 1 0 0 0 0 7 20 2 0 0 0 0 M END > 2494 > 103904970 > 9965209 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 267.33 > 1.01 > 4 > 1 > 47.04 > 0.07 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 1258.93 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 5011.87 > 6309.57 > 398.11 > 10000.00 > 398.11 > 501.19 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 398.11 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 2511.89 > 199.53 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 6309.57 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 630.96 > 1584.89 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 10000.00 $$$$ 103904971 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 9 18 1 0 0 0 0 5 18 2 0 0 0 0 M END > 2495 > 103904971 > 22607233 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 241.29 > 0.67 > 4 > 1 > 61.03 > 0.07 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 630.96 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 3981.07 > 6309.57 > 630.96 > 1995.26 > 316.23 > 1584.89 > 630.96 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 158.49 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 2511.89 > 1995.26 > 316.23 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 3162.28 > 158.49 > 3162.28 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1258.93 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 251.19 > 794.33 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 10000.00 $$$$ 103904972 Marvin 03131108150D 19 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 10 19 1 0 0 0 0 6 19 2 0 0 0 0 M END > 2501 > 103904972 > 22607482 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 255.31 > 0.73 > 4 > 1 > 61.03 > 0.06 > 7943.28 > 3981.07 > 2511.89 > 6309.57 > 1995.26 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 2511.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 6309.57 > 794.33 > 3162.28 > 794.33 > 251.19 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 251.19 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 501.19 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 1000.00 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 10000.00 $$$$ 103904973 Marvin 03131108150D 16 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 7 16 1 0 0 0 0 3 16 2 0 0 0 0 M END > 2502 > 103904973 > 10285890 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 212.25 > 1.5 > 3 > 0 > 35.01 > 0.04 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 10000.00 > 5011.87 > 630.96 > 5011.87 > 10000.00 > 3162.28 > 10000.00 > 3981.07 > 7943.28 > 6309.57 > 10000.00 > 398.11 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 630.96 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 5011.87 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103904974 Marvin 03131108150D 27 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 18 27 1 0 0 0 0 14 27 2 0 0 0 0 M END > 2503 > 103904974 > 10309109 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 361.44 > 2.15 > 5 > 1 > 70.26 > 0.39 > 794.33 > 5011.87 > 125.89 > 19.95 > 6309.57 > 398.11 > 5011.87 > 7943.28 > 158.49 > 7943.28 > 630.96 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 79.43 $$$$ 103904975 Marvin 03131108150D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 21 30 1 0 0 0 0 17 30 2 0 0 0 0 M END > 2504 > 103904975 > 23646978 > PubChem > 71 > 17 > C(=Cc1cccnc1)c2ccncc2 > 394.47 > 2.62 > 4 > 2 > 80.89 > 0.15 > 199.53 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 2511.89 > 10000.00 > 199.53 > 100.00 > 6309.57 > 3162.28 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 25.12 > 10000.00 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 3162.28 > 10000.00 > 7943.28 > 3162.28 $$$$ 103904976 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 2 0 0 0 0 M END > 2505 > 103904976 > 72 > 9 > O=C1Nc2sccc2c3nc(nn13)c4ccncc4 > 220.62 > 1.91 > 3 > 1 > 59.81 > 0 > 79432.82 > 63095.73 > 39810.72 > 25118.86 > 19952.62 > 50118.72 > 39810.72 > 63095.73 > 19952.62 > 63095.73 > 63095.73 > 31622.78 > 50118.72 > 39810.72 > 100000.00 > 39810.72 > 19952.62 > 50118.72 > 39810.72 > 15848.93 > 50118.72 > 63095.73 > 50118.72 > 79432.82 > 63095.73 > 100000.00 > 63095.73 > 7943.28 > 12589.25 > 19952.62 > 79432.82 > 31622.78 > 79432.82 > 12589.25 > 79432.82 > 15848.93 > 15848.93 > 39810.72 > 19952.62 > 50118.72 > 31622.78 > 100000.00 > 39810.72 > 19952.62 > 79432.82 $$$$ 103904977 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 7 21 2 0 0 0 0 M END > 2507 > 103904977 > 72 > 9 > O=C1Nc2sccc2c3nc(nn13)c4ccncc4 > 351.16 > 2.34 > 5 > 1 > 86.11 > 0.11 > 3162.28 > 3162.28 > 794.33 > 1000.00 > 1258.93 > 794.33 > 1000.00 > 630.96 > 3981.07 > 1258.93 > 1584.89 > 1000.00 > 2511.89 > 3162.28 > 3981.07 > 1995.26 > 1995.26 > 2511.89 > 3162.28 > 2511.89 > 2511.89 > 1258.93 > 3981.07 > 1995.26 > 1258.93 > 3162.28 > 1000.00 > 2511.89 > 1258.93 > 2511.89 > 1995.26 > 794.33 > 1258.93 > 3981.07 > 1000.00 > 1995.26 $$$$ 103904978 Marvin 03131108150D 23 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 2508 > 103904978 > 72 > 9 > O=C1Nc2sccc2c3nc(nn13)c4ccncc4 > 322.38 > 4.04 > 3 > 1 > 59.81 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 2511.89 > 3981.07 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 6309.57 > 1584.89 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 100.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1995.26 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904979 Marvin 03131108150D 23 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 2509 > 103904979 > MFCD07800287 > ACD > 72 > 9 > O=C1Nc2sccc2c3nc(nn13)c4ccncc4 > 323.37 > 2.89 > 4 > 1 > 72.7 > 0.08 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 39.81 > 158.49 > 5011.87 > 398.11 > 2511.89 > 794.33 > 63.10 > 125.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 31.62 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 501.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 63.10 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 3981.07 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 12.59 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 501.19 > 7943.28 > 10000.00 > 3162.28 > 10000.00 > 5011.87 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 100.00 > 1258.93 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 3162.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904980 Marvin 03131108150D 19 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 M END > 2510 > 103904980 > 72 > 9 > O=C1Nc2sccc2c3nc(nn13)c4ccncc4 > 269.28 > 1.5 > 4 > 1 > 72.7 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 158.49 > 630.96 > 5011.87 > 2511.89 > 794.33 > 501.19 > 251.19 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 794.33 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 3981.07 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 2511.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 501.19 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 63.10 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 125.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103904981 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 2512 > 103904981 > 72 > 9 > O=C1Nc2sccc2c3nc(nn13)c4ccncc4 > 297.34 > 2.14 > 4 > 1 > 72.7 > 0.27 > 630.96 > 5011.87 > 794.33 > 7943.28 > 1258.93 > 3981.07 > 19.95 > 7943.28 > 1995.26 > 10000.00 > 10000.00 $$$$ 103904982 Marvin 03131108150D 23 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 2513 > 103904982 > MFCD09855819 > ACD > 72 > 9 > O=C1Nc2sccc2c3nc(nn13)c4ccncc4 > 323.37 > 2.89 > 4 > 1 > 72.7 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 6309.57 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 158.49 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 10000.00 $$$$ 103904983 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 10 22 2 0 0 0 0 22 23 1 0 0 0 0 8 23 1 0 0 0 0 M END > 2514 > 103904983 > 73 > 8 > c1ccc(cc1)c2ccc([nH]2)c3ccncn3 > 308.38 > 2.4 > 3 > 4 > 96.93 > 0.34 > 3981.07 > 3981.07 > 1584.89 > 630.96 > 3981.07 > 794.33 > 3981.07 > 199.53 > 1995.26 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 6309.57 > 3162.28 > 158.49 > 316.23 > 794.33 > 1995.26 > 158.49 > 39.81 > 3981.07 > 5011.87 > 3981.07 > 316.23 > 3162.28 > 3162.28 > 3162.28 > 3162.28 > 1000.00 > 1584.89 > 501.19 > 6309.57 > 158.49 > 125.89 > 1584.89 > 2511.89 > 316.23 > 794.33 > 316.23 > 251.19 > 794.33 > 1584.89 > 1584.89 > 5011.87 > 3162.28 > 1584.89 > 2511.89 > 2511.89 > 794.33 > 1995.26 > 398.11 > 1995.26 > 251.19 > 1258.93 > 794.33 > 316.23 > 63.10 > 251.19 > 1995.26 > 1000.00 > 6309.57 > 7943.28 > 2511.89 > 158.49 > 158.49 > 630.96 > 3162.28 > 1258.93 > 1995.26 > 794.33 > 15.85 > 2511.89 > 398.11 > 6309.57 > 398.11 > 6309.57 > 3162.28 > 1995.26 > 794.33 > 3981.07 $$$$ 103904984 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 M END > 2516 > 103904984 > 24809803 > PubChem > 73 > 8 > c1ccc(cc1)c2ccc([nH]2)c3ccncn3 > 348.19 > 3.3 > 4 > 3 > 110.68 > 0.4 > 158.49 > 15.85 > 3.98 > 7943.28 > 2511.89 > 7.94 > 398.11 > 0.79 > 0.63 > 3981.07 > 398.11 > 1258.93 > 794.33 > 2511.89 > 6.31 > 6.31 > 1995.26 > 3162.28 > 19.95 > 1000.00 > 794.33 > 2511.89 > 316.23 > 2511.89 > 1995.26 > 3981.07 > 199.53 > 1584.89 > 3981.07 > 398.11 > 501.19 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 1258.93 > 5011.87 > 2511.89 > 1584.89 > 1584.89 > 398.11 > 63.10 > 63.10 > 1000.00 > 6309.57 > 1258.93 > 125.89 > 50.12 > 630.96 > 1584.89 > 251.19 > 3162.28 > 0.63 > 2511.89 > 1584.89 > 7943.28 > 501.19 > 398.11 > 7943.28 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 316.23 > 1584.89 > 501.19 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 3981.07 > 3162.28 > 6309.57 > 1258.93 > 0.20 > 63.10 > 1258.93 > 25.12 > 25.12 > 10.00 > 25.12 > 100.00 > 630.96 > 31.62 > 1584.89 > 79.43 > 50.12 > 3981.07 > 5011.87 > 19.95 > 158.49 > 251.19 > 316.23 > 6309.57 > 1995.26 > 25.12 > 63.10 > 199.53 > 10.00 > 398.11 > 6309.57 > 7943.28 > 10000.00 > 794.33 > 1995.26 > 2511.89 > 1584.89 > 10000.00 > 7943.28 > 15.85 > 10000.00 > 10.00 > 3162.28 > 3981.07 > 79.43 > 63.10 > 10000.00 > 1258.93 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 1995.26 > 794.33 > 1258.93 > 1258.93 > 2511.89 > 7943.28 > 316.23 > 630.96 > 1258.93 > 1995.26 $$$$ 103904985 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 M END > 2517 > 103904985 > 24809803 > PubChem > 73 > 8 > c1ccc(cc1)c2ccc([nH]2)c3ccncn3 > 348.19 > 3.3 > 4 > 3 > 110.68 > 0.39 > 158.49 > 15.85 > 3.98 > 7943.28 > 2.51 > 2511.89 > 7.94 > 398.11 > 0.79 > 0.63 > 3981.07 > 398.11 > 1258.93 > 794.33 > 2511.89 > 6.31 > 6.31 > 1995.26 > 3162.28 > 19.95 > 1000.00 > 794.33 > 2511.89 > 316.23 > 2511.89 > 1995.26 > 3981.07 > 199.53 > 1584.89 > 3981.07 > 398.11 > 501.19 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 1258.93 > 5011.87 > 2511.89 > 1584.89 > 1584.89 > 398.11 > 63.10 > 63.10 > 1000.00 > 6309.57 > 1258.93 > 125.89 > 50.12 > 630.96 > 251.19 > 1995.26 > 0.63 > 2511.89 > 1584.89 > 7943.28 > 501.19 > 398.11 > 7943.28 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 794.33 > 316.23 > 1584.89 > 501.19 > 1584.89 > 1995.26 > 1584.89 > 3981.07 > 3162.28 > 6309.57 > 1258.93 > 0.20 > 63.10 > 1258.93 > 25.12 > 25.12 > 10.00 > 25.12 > 100.00 > 630.96 > 31.62 > 1584.89 > 79.43 > 50.12 > 3981.07 > 5011.87 > 19.95 > 158.49 > 251.19 > 316.23 > 6309.57 > 1995.26 > 25.12 > 1584.89 > 1584.89 > 63.10 > 199.53 > 10.00 > 398.11 > 6309.57 > 7943.28 > 10000.00 > 794.33 > 1995.26 > 2511.89 > 3162.28 > 1584.89 > 10000.00 > 7943.28 > 15.85 > 10000.00 > 10.00 > 3162.28 > 3981.07 > 79.43 > 63.10 > 10000.00 > 1258.93 > 3981.07 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1258.93 > 1258.93 > 2511.89 > 7943.28 > 316.23 > 630.96 > 1258.93 > 1995.26 $$$$ 103904986 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 M END > 2518 > 103904986 > 18516106 > PubChem > 73 > 8 > c1ccc(cc1)c2ccc([nH]2)c3ccncn3 > 333.2 > 3.1 > 2 > 1 > 55.98 > 0.24 > 1258.93 > 2.51 > 630.96 > 3162.28 > 1258.93 > 2511.89 > 398.11 > 316.23 > 1995.26 > 398.11 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1995.26 > 50.12 > 100.00 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 501.19 > 6309.57 > 3162.28 > 199.53 > 2511.89 > 501.19 > 1000.00 > 251.19 > 5011.87 > 3981.07 > 1584.89 > 3981.07 > 3162.28 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 316.23 > 794.33 > 630.96 > 3162.28 > 6309.57 > 3162.28 > 3162.28 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 158.49 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 31.62 > 2511.89 > 3981.07 > 1258.93 $$$$ 103904987 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 M END > 2519 > 103904987 > 18516237 > PubChem > 73 > 8 > c1ccc(cc1)c2ccc([nH]2)c3ccncn3 > 272.3 > 2.56 > 2 > 1 > 55.98 > 0.16 > 1584.89 > 7943.28 > 501.19 > 2511.89 > 1584.89 > 630.96 > 1584.89 > 5011.87 > 1995.26 > 794.33 > 63.10 > 79.43 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 2511.89 > 2511.89 > 50.12 > 1258.93 > 1584.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1995.26 > 1258.93 > 3981.07 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 2511.89 > 3981.07 > 1584.89 > 10000.00 > 1258.93 > 1995.26 > 158.49 > 3162.28 > 100000.00 > 1584.89 > 2511.89 > 1584.89 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 3981.07 > 6309.57 > 794.33 > 1584.89 > 3981.07 > 1584.89 > 2511.89 > 3162.28 > 1584.89 > 10000.00 > 794.33 > 501.19 > 501.19 > 794.33 > 1258.93 > 2511.89 > 398.11 > 794.33 > 5011.87 > 7943.28 > 7943.28 > 1000.00 > 2511.89 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 1995.26 > 2511.89 > 1584.89 > 1584.89 > 1258.93 > 5011.87 > 6309.57 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 794.33 > 630.96 > 1584.89 > 251.19 > 7943.28 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 794.33 > 1258.93 > 1258.93 > 251.19 > 630.96 $$$$ 103904988 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 M END > 2520 > 103904988 > 24809834 > PubChem > 73 > 8 > c1ccc(cc1)c2ccc([nH]2)c3ccncn3 > 331.73 > 2.84 > 4 > 3 > 110.68 > 0.28 > 79.43 > 31.62 > 6.31 > 7943.28 > 2511.89 > 15.85 > 398.11 > 5011.87 > 398.11 > 1584.89 > 794.33 > 31.62 > 25.12 > 1995.26 > 100.00 > 3162.28 > 7943.28 > 2511.89 > 398.11 > 1995.26 > 2511.89 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 6309.57 > 1584.89 > 3162.28 > 79.43 > 1584.89 > 1258.93 > 398.11 > 316.23 > 3981.07 > 1258.93 > 1995.26 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 794.33 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 630.96 > 3981.07 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 3162.28 > 6309.57 > 10000.00 > 0.40 > 398.11 > 1258.93 > 50.12 > 39.81 > 31.62 > 63.10 > 158.49 > 794.33 > 158.49 > 2511.89 > 63.10 > 158.49 > 3981.07 > 5011.87 > 63.10 > 398.11 > 1584.89 > 501.19 > 6309.57 > 1995.26 > 158.49 > 1584.89 > 1584.89 > 251.19 > 398.11 > 15.85 > 398.11 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 6309.57 > 3981.07 > 1584.89 > 10000.00 > 7943.28 > 25.12 > 10000.00 > 12.59 > 3162.28 > 3981.07 > 251.19 > 63.10 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 1258.93 > 1258.93 > 1258.93 > 630.96 $$$$ 103904989 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 12 20 2 0 0 0 0 20 21 1 0 0 0 0 10 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 2521 > 103904989 > MFCD00922198 > ACD > 73 > 8 > c1ccc(cc1)c2ccc([nH]2)c3ccncn3 > 377.43 > 3.88 > 3 > 1 > 58.64 > 0.04 > 3981.07 > 3981.07 > 1584.89 > 5011.87 > 3981.07 > 2511.89 > 316.23 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 1995.26 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 5011.87 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 398.11 > 19.95 > 1258.93 > 199.53 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 3162.28 > 1995.26 > 6309.57 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 5011.87 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1258.93 > 1258.93 > 1995.26 > 3981.07 > 1584.89 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 5011.87 > 7943.28 > 2511.89 > 25.12 > 6309.57 > 5011.87 > 1995.26 > 2511.89 > 1000.00 > 5011.87 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 251.19 > 7943.28 > 10000.00 > 1584.89 > 1995.26 > 7943.28 > 39.81 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3981.07 $$$$ 103904990 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 3 0 0 0 0 M END > 2522 > 103904990 > 74 > 21 > C(Oc1cccc(c1)c2cn(C3CCC(CC3)N4CCCC4)c5ncncc25)c6ccccc6 > 226.28 > 3.07 > 3 > 1 > 56.73 > 0.32 > 1584.89 > 63.10 > 1584.89 > 3162.28 > 125.89 > 1258.93 > 50.12 > 3981.07 > 251.19 > 100.00 > 3162.28 > 1258.93 > 1995.26 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 1258.93 > 3162.28 > 2511.89 > 5011.87 > 199.53 > 2511.89 > 794.33 > 100.00 > 100.00 > 501.19 > 794.33 > 630.96 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 630.96 > 3162.28 > 3162.28 > 316.23 > 2511.89 > 501.19 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 794.33 > 3981.07 > 2511.89 > 3162.28 > 3162.28 > 125.89 > 1000.00 > 1584.89 > 1995.26 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 6.31 > 2511.89 > 316.23 > 6309.57 > 2511.89 > 3981.07 > 100.00 > 1000.00 > 1995.26 > 794.33 $$$$ 103904991 Marvin 03131108150D 36 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 20 28 2 0 0 0 0 28 29 1 0 0 0 0 17 29 2 0 0 0 0 16 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 14 36 1 0 0 0 0 30 36 2 0 0 0 0 M END > 2527 > 103904991 > 3896 > WOMBAT > 74 > 21 > C(Oc1cccc(c1)c2cn(C3CCC(CC3)N4CCCC4)c5ncncc25)c6ccccc6 > 482.62 > 4.88 > 6 > 1 > 72.44 > 0.29 > 7943.28 > 6309.57 > 15.85 > 1584.89 > 1258.93 > 6309.57 > 10.00 > 31.62 > 1.58 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 31.62 > 501.19 > 3162.28 > 251.19 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 1995.26 > 316.23 > 199.53 > 6309.57 > 5011.87 > 7943.28 > 199.53 > 1584.89 > 1584.89 > 7.94 > 6309.57 > 7943.28 > 398.11 > 1258.93 > 6309.57 > 1995.26 > 6309.57 > 3162.28 > 25.12 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 3162.28 > 7943.28 > 251.19 > 7943.28 > 31.62 > 12.59 > 25.12 > 15.85 > 1584.89 > 3.16 > 1995.26 > 7943.28 > 10000.00 > 501.19 > 398.11 > 1000.00 > 251.19 > 3162.28 > 2511.89 > 3981.07 > 1584.89 > 1258.93 > 7943.28 > 63.10 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 6309.57 > 630.96 > 7943.28 > 2511.89 > 2511.89 > 6309.57 > 1995.26 > 3981.07 > 7943.28 > 1584.89 > 7943.28 > 79.43 > 1995.26 > 794.33 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 316.23 > 63.10 > 10000.00 > 199.53 > 3981.07 > 3981.07 > 25.12 > 3981.07 > 7943.28 > 7943.28 > 7.94 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 6.31 > 125.89 > 3981.07 > 1995.26 > 31.62 > 251.19 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 199.53 > 0.79 > 10000.00 > 3.98 $$$$ 103904992 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 2 0 0 0 0 27 28 1 0 0 0 0 21 28 2 0 0 0 0 19 29 2 0 0 0 0 29 30 1 0 0 0 0 16 30 2 0 0 0 0 M END > 2530 > 103904992 > 74 > 21 > C(Oc1cccc(c1)c2cn(C3CCC(CC3)N4CCCC4)c5ncncc25)c6ccccc6 > 402.45 > 2.8 > 6 > 2 > 95.42 > 0.17 > 3981.07 > 251.19 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3162.28 > 1000.00 > 1.26 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 2511.89 > 2511.89 > 5011.87 > 398.11 > 2.51 > 3162.28 > 2511.89 > 1258.93 > 5.01 > 6.31 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 1995.26 > 2511.89 > 5011.87 > 398.11 > 398.11 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 79.43 > 3981.07 > 3981.07 > 1000.00 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 79.43 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 316.23 > 3981.07 $$$$ 103904993 Marvin 03131108150D 35 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 8 17 1 0 0 0 0 4 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 30 34 1 0 0 0 0 28 35 1 0 0 0 0 26 35 1 0 0 0 0 M END > 2535 > 103904993 > 74 > 21 > C(Oc1cccc(c1)c2cn(C3CCC(CC3)N4CCCC4)c5ncncc25)c6ccccc6 > 467.61 > 4.95 > 5 > 1 > 69.2 > 0.17 > 7943.28 > 7943.28 > 125.89 > 6309.57 > 1258.93 > 6309.57 > 1258.93 > 125.89 > 10.00 > 794.33 > 7943.28 > 6309.57 > 100.00 > 1584.89 > 1584.89 > 316.23 > 501.19 > 3981.07 > 3162.28 > 5011.87 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 1000.00 > 1584.89 > 1584.89 > 316.23 > 501.19 > 7943.28 > 5011.87 > 3981.07 > 6309.57 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 15.85 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 501.19 > 1584.89 > 630.96 > 1995.26 > 794.33 > 10000.00 > 1584.89 > 630.96 > 1995.26 > 1584.89 > 251.19 > 3981.07 > 1584.89 > 2511.89 > 3981.07 > 1258.93 > 7943.28 > 1000.00 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 501.19 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 3162.28 > 794.33 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 25.12 > 501.19 > 10000.00 > 1584.89 > 10000.00 > 3162.28 > 2511.89 > 7943.28 > 7943.28 > 5011.87 > 1584.89 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 3981.07 > 1995.26 > 630.96 > 158.49 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 63.10 > 398.11 > 10000.00 > 630.96 $$$$ 103904994 Marvin 03131108150D 36 41 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 8 17 1 0 0 0 0 4 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 M END > 2538 > 103904994 > 372511 > MDDR > 74 > 21 > C(Oc1cccc(c1)c2cn(C3CCC(CC3)N4CCCC4)c5ncncc25)c6ccccc6 > 481.63 > 5.53 > 5 > 1 > 69.2 > 0.15 > 7943.28 > 501.19 > 1258.93 > 6309.57 > 630.96 > 100.00 > 10.00 > 794.33 > 7943.28 > 6309.57 > 501.19 > 1584.89 > 1584.89 > 501.19 > 398.11 > 1258.93 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 199.53 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 158.49 > 1584.89 > 1995.26 > 1258.93 > 10000.00 > 1995.26 > 5011.87 > 630.96 > 6309.57 > 1258.93 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3981.07 > 1258.93 > 7943.28 > 10000.00 > 6309.57 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 5011.87 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 3162.28 > 630.96 > 1258.93 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904995 Marvin 03131108150D 35 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 34 2 0 0 0 0 26 35 1 0 0 0 0 22 35 2 0 0 0 0 M END > 2539 > 103904995 > 372507 > MDDR > 74 > 21 > C(Oc1cccc(c1)c2cn(C3CCC(CC3)N4CCCC4)c5ncncc25)c6ccccc6 > 467.61 > 5.39 > 5 > 1 > 69.19 > 0.11 > 7943.28 > 1258.93 > 1258.93 > 6309.57 > 1995.26 > 398.11 > 31.62 > 794.33 > 7943.28 > 6309.57 > 398.11 > 1584.89 > 1584.89 > 2511.89 > 630.96 > 794.33 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 5011.87 > 3981.07 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 6309.57 > 10000.00 > 1995.26 > 1258.93 > 398.11 > 7943.28 > 1995.26 > 7943.28 > 3162.28 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 3162.28 > 3162.28 > 3162.28 > 7943.28 > 6309.57 > 7943.28 > 5011.87 > 398.11 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 630.96 > 794.33 > 1995.26 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904996 Marvin 03131108150D 34 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 13 20 1 0 0 0 0 11 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 25 34 1 0 0 0 0 21 34 2 0 0 0 0 M END > 2540 > 103904996 > 373522 > MDDR > 74 > 21 > C(Oc1cccc(c1)c2cn(C3CCC(CC3)N4CCCC4)c5ncncc25)c6ccccc6 > 453.58 > 4.81 > 5 > 1 > 69.2 > 0.1 > 7943.28 > 1000.00 > 1258.93 > 6309.57 > 3981.07 > 398.11 > 25.12 > 794.33 > 7943.28 > 6309.57 > 199.53 > 1584.89 > 1584.89 > 3162.28 > 199.53 > 3981.07 > 3162.28 > 3981.07 > 1995.26 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 794.33 > 1584.89 > 7943.28 > 1258.93 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 39.81 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1000.00 > 1584.89 > 1995.26 > 1000.00 > 10000.00 > 1584.89 > 1995.26 > 199.53 > 7943.28 > 1584.89 > 7943.28 > 1258.93 > 10000.00 > 7943.28 > 3981.07 > 3981.07 > 7943.28 > 1584.89 > 251.19 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 316.23 > 1258.93 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103904997 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 2547 > 103904997 > 76 > 11 > O=C(NCc1ccccc1)c2cc3c(n[nH]c3s2)c4ccccc4 > 339.45 > 4.65 > 2 > 2 > 57.78 > 0.16 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 19.95 > 1258.93 > 3162.28 > 316.23 > 158.49 > 794.33 > 7943.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 630.96 > 2511.89 > 7943.28 > 5011.87 > 3981.07 > 2511.89 > 398.11 > 10000.00 > 2511.89 > 5011.87 > 1000.00 > 5011.87 > 6309.57 > 1258.93 > 7943.28 > 125.89 > 1584.89 > 158.49 > 10000.00 > 7943.28 > 50.12 > 1584.89 > 10000.00 > 1995.26 > 398.11 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 199.53 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 3162.28 > 630.96 > 79.43 > 1995.26 > 3162.28 > 1584.89 > 5011.87 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 15.85 > 1584.89 > 1258.93 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 251.19 > 7943.28 > 316.23 > 6309.57 > 50.12 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 125.89 > 1995.26 > 6309.57 > 1995.26 > 12.59 > 1584.89 > 1000.00 > 5011.87 > 6309.57 > 6309.57 > 251.19 > 630.96 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1584.89 > 10000.00 > 1584.89 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 501.19 > 1584.89 > 501.19 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 3981.07 > 630.96 $$$$ 103904998 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 2548 > 103904998 > 76 > 11 > O=C(NCc1ccccc1)c2cc3c(n[nH]c3s2)c4ccccc4 > 340.44 > 2.57 > 3 > 2 > 61.02 > 0.08 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 100.00 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 2511.89 > 3162.28 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1000.00 > 794.33 > 7943.28 > 630.96 > 630.96 > 1584.89 > 1258.93 > 10000.00 > 2511.89 > 501.19 > 1584.89 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 316.23 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 3981.07 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 79.43 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 630.96 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 1000.00 > 1995.26 > 6309.57 > 1995.26 > 316.23 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 199.53 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 7943.28 > 5011.87 > 1000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1000.00 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103904999 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 2549 > 103904999 > 76 > 11 > O=C(NCc1ccccc1)c2cc3c(n[nH]c3s2)c4ccccc4 > 367.85 > 4.71 > 2 > 2 > 57.78 > 0.18 > 7943.28 > 2511.89 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 630.96 > 398.11 > 316.23 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 630.96 > 2511.89 > 3162.28 > 1995.26 > 1258.93 > 1995.26 > 398.11 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 398.11 > 7943.28 > 158.49 > 100.00 > 1584.89 > 251.19 > 10000.00 > 5011.87 > 39.81 > 100.00 > 10000.00 > 1995.26 > 501.19 > 3162.28 > 1584.89 > 7943.28 > 630.96 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 1000.00 > 1584.89 > 199.53 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 19.95 > 5011.87 > 1258.93 > 6309.57 > 3162.28 > 7943.28 > 158.49 > 6309.57 > 316.23 > 6309.57 > 316.23 > 5011.87 > 1258.93 > 7943.28 > 7943.28 > 199.53 > 1995.26 > 1258.93 > 1995.26 > 199.53 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 3981.07 > 125.89 > 794.33 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 794.33 > 10000.00 > 1584.89 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 398.11 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103905000 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 M END > 2550 > 103905000 > 76 > 11 > O=C(NCc1ccccc1)c2cc3c(n[nH]c3s2)c4ccccc4 > 319.81 > 3.37 > 2 > 2 > 57.78 > 0.09 > 7943.28 > 2511.89 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 10000.00 > 5011.87 > 630.96 > 5011.87 > 10000.00 > 7943.28 > 3981.07 > 501.19 > 10000.00 > 7943.28 > 1995.26 > 630.96 > 10000.00 > 630.96 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 794.33 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 316.23 > 6309.57 > 794.33 > 501.19 > 3162.28 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103905001 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 7 26 2 0 0 0 0 26 27 1 0 0 0 0 4 27 2 0 0 0 0 M END > 2551 > 103905001 > 76 > 11 > O=C(NCc1ccccc1)c2cc3c(n[nH]c3s2)c4ccccc4 > 376.47 > 4.21 > 3 > 2 > 61.02 > 0.08 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 251.19 > 794.33 > 7943.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 1000.00 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 501.19 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 398.11 > 1584.89 > 1584.89 > 501.19 > 10000.00 > 7943.28 > 630.96 > 1584.89 > 10000.00 > 1995.26 > 3981.07 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 7943.28 > 6309.57 > 794.33 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 39.81 > 6309.57 > 1258.93 > 6309.57 > 3162.28 > 794.33 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 1584.89 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 794.33 > 1995.26 > 1258.93 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 630.96 > 630.96 > 7943.28 > 7943.28 > 1000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1000.00 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905002 Marvin 03131108150D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 M END > 2553 > 103905002 > 16007116 > PubChem > 76 > 11 > O=C(NCc1ccccc1)c2cc3c(n[nH]c3s2)c4ccccc4 > 383.85 > 2.21 > 6 > 2 > 111.37 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3.98 > 10.00 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905003 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 10 24 1 0 0 0 0 2 24 1 0 0 0 0 7 24 2 0 0 0 0 M END > 2554 > 103905003 > 76 > 11 > O=C(NCc1ccccc1)c2cc3c(n[nH]c3s2)c4ccccc4 > 335.79 > 5.44 > 3 > 2 > 61.8 > 0.02 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 1584.89 > 2511.89 > 6309.57 > 3162.28 > 1258.93 > 6.31 > 6309.57 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 100000.00 > 5011.87 > 5011.87 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3981.07 $$$$ 103905004 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 23 24 1 0 0 0 0 12 24 2 0 0 0 0 10 25 2 0 0 0 0 25 26 1 0 0 0 0 7 26 2 0 0 0 0 M END > 2556 > 103905004 > 78 > 23 > N(c1ccccc1)c2ncc3sccc3n2 > 351.41 > 1.71 > 6 > 3 > 98.82 > 0.71 > 1995.26 > 3981.07 > 1584.89 > 794.33 > 125.89 > 316.23 > 251.19 > 1995.26 > 1584.89 > 501.19 > 199.53 > 1995.26 > 79.43 > 1995.26 > 2511.89 > 1995.26 > 199.53 > 158.49 > 12.59 > 316.23 > 63.10 > 100.00 > 1.26 > 79.43 > 79.43 > 501.19 > 251.19 > 1584.89 > 3981.07 > 79.43 > 501.19 > 25.12 > 1584.89 > 398.11 > 1000.00 > 50.12 > 158.49 > 199.53 > 6309.57 > 125.89 > 794.33 > 630.96 > 1995.26 > 3162.28 > 398.11 > 7.94 > 316.23 > 100.00 > 125.89 > 158.49 > 63.10 > 79.43 > 316.23 > 398.11 > 501.19 > 125.89 > 158.49 > 2511.89 > 7943.28 > 501.19 > 100.00 > 79.43 > 501.19 $$$$ 103905005 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 12 26 2 0 0 0 0 10 27 2 0 0 0 0 27 28 1 0 0 0 0 7 28 2 0 0 0 0 M END > 2575 > 103905005 > 78 > 23 > N(c1ccccc1)c2ncc3sccc3n2 > 409.43 > 3.74 > 5 > 3 > 78.94 > 0.08 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 39.81 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 501.19 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 501.19 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 158.49 > 158.49 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905006 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 6 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 3 23 2 0 0 0 0 M END > 2579 > 103905006 > MFCD00989494 > ACD > 79 > 1 > O=C(Nc1nc2ccccc2s1)c3ccccc3 > 348.8 > 3.87 > 4 > 1 > 60.45 > 0.07 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 1000.00 > 501.19 > 630.96 > 10000.00 > 10000.00 > 794.33 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 630.96 > 10000.00 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 3162.28 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 3162.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 630.96 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905007 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 2 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 33 34 1 0 0 0 0 15 34 2 0 0 0 0 M END > 2597 > 103905007 > 11950170 > PubChem > 80 > 24 > N(c1ccc2[nH]ncc2c1)c3nc(nc4ccccc34)c5ccccc5 > 452.51 > 4.51 > 6 > 3 > 104.82 > 0.02 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 501.19 > 7943.28 > 5011.87 > 1584.89 > 10000.00 > 1995.26 > 3162.28 > 3162.28 > 1584.89 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 100.00 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 2511.89 > 1000.00 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3162.28 > 1584.89 > 1584.89 > 7943.28 > 100.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905008 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 2631 > 103905008 > 82 > 2 > O=C(N1CCOCC1)c2cccc(c2)c3cnc4[nH]ccc4c3 > 224.26 > 3.28 > 2 > 1 > 52.05 > 0 > 50118.72 > 3162.28 > 39810.72 > 39810.72 > 15848.93 > 25118.86 > 12589.25 > 10000.00 > 79432.82 > 63095.73 > 79432.82 > 79432.82 > 39810.72 > 100000.00 > 100000.00 > 19952.62 > 15848.93 > 7943.28 > 1995.26 > 3162.28 > 10000.00 > 39810.72 > 50118.72 > 63095.73 > 63095.73 > 15848.93 > 7943.28 > 5011.87 > 10000.00 > 100000.00 > 10000.00 > 6309.57 > 63095.73 > 31622.78 > 5011.87 > 31622.78 > 100000.00 > 100000.00 > 5011.87 > 25118.86 > 3162.28 $$$$ 103905009 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 2 0 0 0 0 M END > 2632 > 103905009 > 82 > 2 > O=C(N1CCOCC1)c2cccc(c2)c3cnc4[nH]ccc4c3 > 307.35 > 1.79 > 3 > 1 > 58.22 > 0.07 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 6309.57 > 3981.07 > 398.11 > 158.49 > 7943.28 > 6309.57 > 1995.26 > 1000.00 > 1584.89 > 794.33 > 2511.89 > 10000.00 > 316.23 > 158.49 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 794.33 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 316.23 > 10000.00 > 1995.26 > 6309.57 > 3162.28 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 3162.28 > 1584.89 > 1584.89 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1258.93 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1995.26 > 1995.26 > 3981.07 > 7943.28 > 7943.28 > 1584.89 > 3981.07 > 1995.26 > 10000.00 $$$$ 103905010 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 12 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 9 21 2 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 5 27 1 0 0 0 0 23 27 2 0 0 0 0 M END > 2636 > 103905010 > 83 > 8 > C1CN(CCO1)c2ccc(Nc3ncc4cc[nH]c4n3)cc2 > 385.89 > 4.15 > 5 > 2 > 66.07 > 0.11 > 3981.07 > 3981.07 > 1584.89 > 1584.89 > 3981.07 > 501.19 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 398.11 > 1995.26 > 100.00 > 6309.57 > 3162.28 > 25.12 > 1258.93 > 1995.26 > 3162.28 > 1258.93 > 3981.07 > 3981.07 > 125.89 > 1584.89 > 1000.00 > 3162.28 > 3162.28 > 1584.89 > 3162.28 > 3162.28 > 2511.89 > 1995.26 > 6309.57 > 1995.26 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 3162.28 > 125.89 > 1258.93 > 1584.89 > 1584.89 > 630.96 > 6309.57 > 3162.28 > 3162.28 > 1995.26 > 2511.89 > 2511.89 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905011 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 10 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 7 19 2 0 0 0 0 5 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 21 25 2 0 0 0 0 M END > 2637 > 103905011 > 83 > 8 > C1CN(CCO1)c2ccc(Nc3ncc4cc[nH]c4n3)cc2 > 357.84 > 3.44 > 5 > 2 > 66.07 > 0.14 > 3981.07 > 3981.07 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 794.33 > 1584.89 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 2511.89 > 398.11 > 3162.28 > 100.00 > 6309.57 > 3162.28 > 15.85 > 1584.89 > 2511.89 > 3981.07 > 630.96 > 1995.26 > 3981.07 > 158.49 > 2511.89 > 1000.00 > 3162.28 > 3162.28 > 2511.89 > 3162.28 > 1995.26 > 2511.89 > 1995.26 > 6309.57 > 1995.26 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 501.19 > 1000.00 > 1584.89 > 794.33 > 1000.00 > 6309.57 > 501.19 > 3162.28 > 1584.89 > 2511.89 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 1584.89 > 3981.07 > 3981.07 $$$$ 103905012 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 10 26 2 0 0 0 0 M END > 2641 > 103905012 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 429.29 > 4.23 > 4 > 2 > 78.76 > 0.03 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 794.33 > 1000.00 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 1584.89 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 1995.26 > 1584.89 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 63.10 > 1995.26 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 2511.89 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905013 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 9 19 2 0 0 0 0 19 20 1 0 0 0 0 6 20 2 0 0 0 0 M END > 2642 > 103905013 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 288.32 > 1.9 > 4 > 2 > 78.76 > 1 > 794.33 > 39.81 > 398.11 $$$$ 103905014 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 10 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 2643 > 103905014 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 302.35 > 2.25 > 4 > 2 > 78.76 > 0.67 > 3162.28 > 31.62 > 630.96 $$$$ 103905015 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 18 21 1 0 0 0 0 11 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 2 0 0 0 0 M END > 2644 > 103905015 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 316.37 > 2.77 > 4 > 2 > 78.76 > 0.33 > 1000.00 > 10.00 > 1995.26 $$$$ 103905016 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 12 23 1 0 0 0 0 18 23 2 0 0 0 0 M END > 2645 > 103905016 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 330.4 > 3.23 > 4 > 2 > 78.76 > 0.33 > 1584.89 > 10.00 > 1258.93 $$$$ 103905017 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 10 26 2 0 0 0 0 M END > 2646 > 103905017 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 368.38 > 3.68 > 4 > 2 > 78.76 > 0.67 > 3981.07 > 6.31 > 501.19 $$$$ 103905018 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 16 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 2647 > 103905018 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 380.42 > 3.46 > 5 > 2 > 87.99 > 0.33 > 3981.07 > 6.31 > 1995.26 $$$$ 103905019 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 16 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 2648 > 103905019 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 380.42 > 3.46 > 5 > 2 > 87.99 > 0.67 > 794.33 > 15.85 > 1995.26 $$$$ 103905020 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 3 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 18 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 2649 > 103905020 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 408.43 > 2.55 > 7 > 4 > 137.37 > 0.67 > 5011.87 > 25.12 > 630.96 $$$$ 103905021 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 3 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 18 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 2650 > 103905021 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 408.43 > 2.55 > 7 > 4 > 137.37 > 0.33 > 5011.87 > 19.95 > 1000.00 $$$$ 103905022 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 13 25 2 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 10 26 2 0 0 0 0 M END > 2651 > 103905022 > 84 > 11 > N=C1c2ccccc2c3ccc(NS(=O)(=O)c4ccccc4)cc13 > 384.84 > 4.14 > 4 > 2 > 78.76 > 0.33 > 3162.28 > 3.98 > 1995.26 $$$$ 103905023 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 M END > 2653 > 103905023 > 22032610 > PubChem > 86 > 1 > O=C(Cc1cccc2cnccc12)NCc3ccccc3 > 355.23 > 3.16 > 2 > 1 > 41.99 > 0 > 1584.89 > 6309.57 $$$$ 103905024 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 12 2 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 19 29 1 0 0 0 0 15 29 2 0 0 0 0 M END > 2655 > 103905024 > 384416 > MDDR > 87 > 2 > O=C(Nc1cc(ccn1)c2scnc2c3ccccc3)c4ccccc4 > 399.51 > 5.63 > 3 > 1 > 54.88 > 0.11 > 7943.28 > 7943.28 > 2511.89 > 100.00 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 794.33 > 2511.89 > 10000.00 > 6309.57 > 25.12 > 316.23 > 100.00 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 501.19 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 199.53 > 1000.00 > 1995.26 > 1258.93 > 1584.89 > 630.96 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1258.93 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 398.11 > 5011.87 > 5011.87 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 100.00 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 1584.89 > 10000.00 > 1584.89 > 6309.57 > 7943.28 > 25.12 > 10000.00 > 7943.28 > 5011.87 > 199.53 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 501.19 > 1258.93 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905025 Marvin 03131108150D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 23 34 1 0 0 0 0 16 34 2 0 0 0 0 34 35 1 0 0 0 0 13 35 2 0 0 0 0 11 36 2 0 0 0 0 36 37 1 0 0 0 0 8 37 2 0 0 0 0 M END > 2656 > 103905025 > 24856436 > PubChem > 88 > 13 > O=C(Nc1n[nH]c2ccc(Cc3ccccc3)cc12)c4ccc(cc4NC5CCOCC5)N6CCNCC6 > 500.6 > 2.88 > 9 > 2 > 100.96 > 0.12 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 2511.89 > 3162.28 > 3162.28 > 3162.28 > 1584.89 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 1584.89 > 1258.93 > 1258.93 > 398.11 > 3162.28 > 398.11 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 1584.89 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 794.33 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 3162.28 > 1000.00 > 794.33 > 3162.28 > 5011.87 > 1995.26 > 3981.07 > 3162.28 > 3981.07 > 1000.00 > 1000.00 > 1995.26 > 1000.00 > 2511.89 > 100000.00 > 3162.28 > 3162.28 > 3162.28 > 5011.87 > 5011.87 > 1000.00 > 199.53 > 3162.28 > 5011.87 > 2511.89 > 3981.07 > 630.96 > 316.23 > 501.19 > 3981.07 $$$$ 103905026 Marvin 03131108150D 41 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 30 2 0 0 0 0 21 31 2 0 0 0 0 31 32 1 0 0 0 0 15 32 1 0 0 0 0 18 32 2 0 0 0 0 11 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 33 41 1 0 0 0 0 8 41 2 0 0 0 0 M END > 2659 > 103905026 > 25141092 > PubChem > 88 > 13 > O=C(Nc1n[nH]c2ccc(Cc3ccccc3)cc12)c4ccc(cc4NC5CCOCC5)N6CCNCC6 > 560.64 > 4.95 > 6 > 3 > 85.52 > 0.44 > 1258.93 > 3981.07 > 1584.89 > 3162.28 > 1000.00 > 39.81 > 3981.07 > 2511.89 > 1995.26 > 2511.89 > 251.19 > 794.33 > 316.23 > 398.11 > 2511.89 > 3981.07 > 3981.07 > 63.10 > 3162.28 > 19.95 > 501.19 > 398.11 > 501.19 > 3162.28 > 2511.89 > 1.58 > 3162.28 > 3981.07 > 398.11 > 1995.26 > 3981.07 > 5011.87 > 3981.07 > 251.19 > 3162.28 > 1.58 > 2.51 > 1.58 > 3162.28 > 2511.89 > 1995.26 > 6309.57 > 251.19 > 1995.26 > 3981.07 > 1584.89 > 2511.89 > 100.00 > 39.81 > 1258.93 > 1258.93 > 630.96 > 251.19 > 3162.28 > 2511.89 > 3162.28 > 199.53 > 794.33 > 39.81 > 158.49 > 158.49 > 1258.93 > 1995.26 > 199.53 > 3162.28 > 794.33 > 3162.28 > 1584.89 > 10000.00 > 1584.89 > 1258.93 > 630.96 > 31.62 > 3162.28 > 6309.57 > 7943.28 > 15.85 > 630.96 > 5.01 > 158.49 > 3162.28 > 39.81 > 199.53 > 199.53 > 630.96 > 2511.89 > 1.00 > 158.49 > 2511.89 > 3981.07 > 3162.28 > 316.23 > 31.62 > 3981.07 $$$$ 103905027 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 20 27 2 0 0 0 0 18 28 2 0 0 0 0 28 29 1 0 0 0 0 12 29 1 0 0 0 0 15 29 2 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 30 36 1 0 0 0 0 M END > 2665 > 103905027 > 88 > 13 > O=C(Nc1n[nH]c2ccc(Cc3ccccc3)cc12)c4ccc(cc4NC5CCOCC5)N6CCNCC6 > 491.53 > 5.29 > 5 > 2 > 73.49 > 0.08 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 3981.07 > 1584.89 > 2511.89 > 3981.07 > 3981.07 > 1995.26 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 12.59 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 3981.07 > 3162.28 > 3981.07 > 1258.93 > 3162.28 > 630.96 > 2511.89 > 501.19 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 2511.89 > 1995.26 > 3981.07 > 2511.89 > 3162.28 > 630.96 > 3162.28 > 2511.89 > 3162.28 > 3162.28 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 1995.26 > 2511.89 > 251.19 > 1995.26 > 1258.93 > 1584.89 > 125.89 > 3162.28 > 1584.89 > 3162.28 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 3981.07 > 6309.57 > 3981.07 > 1995.26 > 3162.28 > 6309.57 > 7943.28 > 1258.93 > 1995.26 > 1000.00 > 10000.00 > 3162.28 > 1258.93 > 6309.57 > 1584.89 > 1584.89 > 79.43 > 39.81 > 6309.57 > 2511.89 > 3981.07 > 3981.07 > 2511.89 > 2511.89 > 3981.07 $$$$ 103905028 Marvin 03131108150D 39 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 31 37 2 0 0 0 0 5 38 2 0 0 0 0 38 39 1 0 0 0 0 2 39 2 0 0 0 0 M CHG 2 16 1 18 -1 M END > 2670 > 103905028 > 89 > 2 > C(CSc1ccccc1)Nc2ccccc2 > 567.61 > 5.56 > 8 > 3 > 141.31 > 0.02 > 7943.28 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 199.53 > 3162.28 > 100000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 1995.26 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 3162.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103905029 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 9 17 1 0 0 0 0 2 17 1 0 0 0 0 5 17 2 0 0 0 0 M END > 2671 > 103905029 > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 227.24 > 2.99 > 2 > 2 > 54.7 > 0.1 > 19952.62 > 63095.73 > 1995.26 > 7943.28 > 7943.28 > 39810.72 > 25118.86 > 6309.57 > 63095.73 > 79432.82 > 31622.78 > 19952.62 > 19952.62 > 50118.72 > 12589.25 > 10000.00 > 1258.93 > 31622.78 > 251.19 > 1258.93 > 31622.78 > 19952.62 > 50118.72 > 50118.72 > 50118.72 > 63095.73 > 50118.72 > 50118.72 > 6309.57 > 79.43 > 79432.82 > 19952.62 > 501.19 > 19952.62 > 19952.62 > 501.19 > 19952.62 > 39810.72 > 39810.72 > 39.81 > 31622.78 > 63095.73 > 50118.72 > 25118.86 > 19952.62 > 15848.93 > 15848.93 > 1000.00 $$$$ 103905030 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 13 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 10 30 2 0 0 0 0 9 31 1 0 0 0 0 2 31 1 0 0 0 0 5 31 2 0 0 0 0 M END > 2672 > 103905030 > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 429.37 > 4.63 > 3 > 4 > 95.83 > 1 > 3.16 > 0.32 > 3.16 > 100.00 > 0.79 > 199.53 > 2.51 > 251.19 > 158.49 > 3.16 > 39.81 > 316.23 $$$$ 103905031 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 2674 > 103905031 > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 209.25 > 2.78 > 2 > 2 > 54.7 > 0 > 63095.73 > 39810.72 > 50118.72 > 79432.82 > 50118.72 > 63095.73 > 50118.72 > 25118.86 > 15848.93 > 50118.72 > 79432.82 > 79432.82 > 50118.72 > 79432.82 > 79432.82 $$$$ 103905032 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 9 17 1 0 0 0 0 2 17 1 0 0 0 0 5 17 2 0 0 0 0 M END > 2675 > 103905032 > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 288.14 > 3.53 > 2 > 2 > 54.7 > 0.06 > 7943.28 > 1258.93 > 1258.93 > 3162.28 > 2511.89 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 6309.57 > 1584.89 > 3981.07 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 125.89 > 794.33 > 7943.28 > 1258.93 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 5011.87 > 7943.28 > 5011.87 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 5011.87 > 2511.89 > 398.11 > 7943.28 > 10000.00 > 3981.07 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 251.19 > 3162.28 > 3981.07 > 5011.87 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 1258.93 > 1995.26 > 7943.28 > 3162.28 > 15848.93 $$$$ 103905033 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 17 26 1 0 0 0 0 21 26 2 0 0 0 0 6 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 2676 > 103905033 > 11164136 > PubChem > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 356.42 > 4.09 > 3 > 3 > 83.8 > 0.18 > 7943.28 > 12.59 > 1258.93 > 6309.57 > 5011.87 > 7.94 > 3.98 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 630.96 > 1000.00 > 15.85 > 2511.89 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 1584.89 > 1584.89 > 5011.87 > 10000.00 > 10000.00 > 398.11 > 316.23 > 3162.28 > 158.49 > 501.19 > 3162.28 > 1584.89 > 7943.28 > 199.53 > 5011.87 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 251.19 > 794.33 > 1258.93 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 10000.00 > 501.19 > 3162.28 > 6309.57 > 1258.93 > 7943.28 > 10000.00 > 3162.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 251.19 > 1584.89 > 2511.89 > 7943.28 > 3162.28 > 3162.28 > 630.96 $$$$ 103905034 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 15 24 1 0 0 0 0 19 24 2 0 0 0 0 4 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 2677 > 103905034 > 11268820 > PubChem > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 374.41 > 4.3 > 3 > 3 > 83.8 > 0.15 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 1258.93 > 3981.07 > 5011.87 > 5.01 > 1.00 > 794.33 > 7943.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 19.95 > 2511.89 > 10000.00 > 501.19 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 1000.00 > 5011.87 > 10000.00 > 1584.89 > 794.33 > 7943.28 > 316.23 > 1584.89 > 63.10 > 501.19 > 6309.57 > 125.89 > 1000.00 > 10000.00 > 1995.26 > 79.43 > 3162.28 > 1584.89 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 158.49 > 1258.93 > 3162.28 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 3981.07 > 1584.89 > 6309.57 > 5011.87 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 199.53 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 3162.28 > 158.49 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 251.19 > 1000.00 > 10000.00 > 1584.89 > 1995.26 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 398.11 > 1000.00 > 1584.89 > 1584.89 > 125.89 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 50.12 > 1258.93 > 6309.57 > 630.96 $$$$ 103905035 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 18 2 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 19 28 1 0 0 0 0 23 28 2 0 0 0 0 7 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 2680 > 103905035 > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 393.39 > 4.37 > 3 > 4 > 95.83 > 0.92 > 3.16 > 1.00 > 3.16 > 158.49 > 12.59 > 501.19 > 2.00 > 251.19 > 501.19 > 3.98 > 316.23 > 630.96 $$$$ 103905036 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 2681 > 103905036 > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 315.32 > 4.19 > 2 > 2 > 57.78 > 0.07 > 1584.89 > 1584.89 > 7943.28 > 100.00 > 2511.89 > 6309.57 > 794.33 > 79.43 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2.51 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 1258.93 > 1584.89 > 316.23 > 794.33 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 6309.57 > 1258.93 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 3981.07 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 19.95 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3162.28 > 6309.57 > 3981.07 > 10000.00 > 1258.93 > 15.85 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 39.81 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 10000.00 > 1584.89 > 5011.87 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 31.62 > 630.96 $$$$ 103905037 Marvin 03131108150D 17 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 2683 > 103905037 > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 235.28 > 1.85 > 4 > 2 > 73.16 > 0.04 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 5011.87 > 3981.07 > 5011.87 > 15848.93 > 5011.87 > 6309.57 > 6309.57 > 1584.89 > 6309.57 > 398.11 > 6309.57 > 6309.57 > 7943.28 > 1584.89 > 3981.07 $$$$ 103905038 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 5 11 2 0 0 0 0 M END > 2684 > 103905038 > 20135774 > PubChem > 90 > 15 > c1ccc(cc1)c2cccc3[nH]ncc23 > 167.6 > 1.93 > 2 > 2 > 54.7 > 0 > 25118.86 > 50118.72 > 2511.89 > 79432.82 > 100000.00 > 31622.78 > 79432.82 > 39810.72 > 79432.82 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 10000.00 $$$$ 103905039 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 M END > 2688 > 103905039 > 91 > 3 > C(Sc1nc(n[nH]1)c2ccncc2)c3ccccc3 > 268.34 > 2.73 > 4 > 1 > 54.46 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 251.19 > 10000.00 > 7943.28 > 3162.28 > 10000.00 > 7943.28 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103905040 Marvin 03131108150D 12 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 M END > 2689 > 103905040 > 20244403 > PubChem > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 178.21 > 0.83 > 2 > 1 > 55.98 > 0.08 > 12589.25 > 794.33 > 501.19 > 12589.25 > 15848.93 > 100000.00 > 1584.89 > 2511.89 > 3162.28 > 1258.93 > 63095.73 > 7943.28 > 15848.93 > 3981.07 > 5011.87 > 7943.28 > 15848.93 > 10000.00 > 12589.25 > 10000.00 > 10000.00 > 25118.86 > 63095.73 > 39810.72 > 79432.82 > 79432.82 > 39810.72 > 31622.78 > 3981.07 > 39810.72 > 3162.28 > 15848.93 > 100000.00 > 63095.73 > 1584.89 > 25118.86 > 31622.78 > 63095.73 > 79432.82 > 79432.82 > 794.33 > 100000.00 > 63095.73 > 100000.00 > 79432.82 > 794.33 > 79432.82 > 79432.82 $$$$ 103905041 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 M END > 2690 > 103905041 > 18516349 > PubChem > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 254.31 > 2.35 > 2 > 1 > 55.98 > 0.2 > 7943.28 > 2511.89 > 398.11 > 316.23 > 794.33 > 398.11 > 1995.26 > 158.49 > 100.00 > 1584.89 > 1000.00 > 1995.26 > 2511.89 > 2511.89 > 2511.89 > 1258.93 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1000.00 > 1995.26 > 1995.26 > 5011.87 > 794.33 > 1584.89 > 2511.89 > 3162.28 > 1584.89 > 3162.28 > 398.11 > 6309.57 > 7943.28 > 6309.57 > 5011.87 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 501.19 > 1995.26 > 7943.28 > 5011.87 > 3162.28 > 1995.26 > 1000.00 > 5011.87 > 10000.00 > 501.19 > 125.89 > 3981.07 > 6309.57 > 3981.07 > 1584.89 > 7943.28 > 1995.26 > 1995.26 > 5011.87 > 630.96 > 5011.87 > 7943.28 > 10000.00 > 501.19 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1258.93 > 1584.89 > 3981.07 > 7943.28 > 3162.28 > 158.49 $$$$ 103905042 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 19 2 0 0 0 0 M END > 2692 > 103905042 > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 272.3 > 2.56 > 2 > 1 > 55.98 > 0.23 > 5011.87 > 2511.89 > 316.23 > 199.53 > 1000.00 > 251.19 > 2511.89 > 794.33 > 39.81 > 19.95 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 2511.89 > 1584.89 > 3162.28 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 501.19 > 630.96 > 5011.87 > 5011.87 > 794.33 > 1995.26 > 2511.89 > 3162.28 > 1584.89 > 1584.89 > 199.53 > 6309.57 > 7943.28 > 7943.28 > 5011.87 > 398.11 > 1995.26 > 1584.89 > 794.33 > 1258.93 > 794.33 > 1995.26 > 7943.28 > 3162.28 > 3162.28 > 630.96 > 1258.93 > 2511.89 > 7943.28 > 158.49 > 125.89 > 2511.89 > 5011.87 > 3981.07 > 1258.93 > 7943.28 > 1995.26 > 2511.89 > 5011.87 > 199.53 > 3981.07 > 7943.28 > 10000.00 > 630.96 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1000.00 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 39.81 > 630.96 $$$$ 103905043 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 13 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 2693 > 103905043 > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 369.18 > 3.51 > 2 > 1 > 55.98 > 0.24 > 7943.28 > 2511.89 > 794.33 > 316.23 > 316.23 > 316.23 > 2511.89 > 794.33 > 25.12 > 6.31 > 1000.00 > 1584.89 > 1258.93 > 1258.93 > 1258.93 > 2511.89 > 1995.26 > 1000.00 > 5011.87 > 2511.89 > 5011.87 > 3981.07 > 501.19 > 630.96 > 3162.28 > 1995.26 > 1000.00 > 6309.57 > 2511.89 > 3162.28 > 1584.89 > 1258.93 > 1000.00 > 6309.57 > 7943.28 > 3981.07 > 5011.87 > 794.33 > 1995.26 > 1584.89 > 794.33 > 1258.93 > 501.19 > 1995.26 > 7943.28 > 398.11 > 3162.28 > 1584.89 > 1584.89 > 2511.89 > 630.96 > 316.23 > 398.11 > 3981.07 > 630.96 > 3981.07 > 1258.93 > 7943.28 > 1584.89 > 158.49 > 5011.87 > 251.19 > 6309.57 > 7943.28 > 10000.00 > 1000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1258.93 > 1258.93 > 5011.87 > 6309.57 > 3162.28 > 50.12 > 630.96 $$$$ 103905044 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > 2695 > 103905044 > 18516214 > PubChem > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 290.29 > 2.76 > 2 > 1 > 55.98 > 0.16 > 7943.28 > 1995.26 > 794.33 > 398.11 > 1000.00 > 398.11 > 2511.89 > 398.11 > 19.95 > 199.53 > 1000.00 > 1584.89 > 1584.89 > 794.33 > 2511.89 > 3162.28 > 1000.00 > 1258.93 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 794.33 > 1995.26 > 1995.26 > 6309.57 > 7943.28 > 1995.26 > 2511.89 > 3162.28 > 1584.89 > 1995.26 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 1584.89 > 1000.00 > 1258.93 > 1258.93 > 1995.26 > 5011.87 > 1258.93 > 1258.93 > 2511.89 > 1584.89 > 3981.07 > 7943.28 > 251.19 > 398.11 > 2511.89 > 6309.57 > 3981.07 > 501.19 > 7943.28 > 1258.93 > 2511.89 > 5011.87 > 316.23 > 5011.87 > 5011.87 > 10000.00 > 316.23 > 7943.28 > 3981.07 > 6309.57 > 3981.07 > 10000.00 > 3162.28 > 794.33 > 1584.89 > 2511.89 > 7943.28 > 3162.28 > 125.89 > 630.96 $$$$ 103905045 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 15 2 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 M END > 2696 > 103905045 > 18516271 > PubChem > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 288.3 > 2.6 > 3 > 1 > 65.21 > 0.09 > 7943.28 > 3162.28 > 2511.89 > 5011.87 > 1995.26 > 5011.87 > 2511.89 > 199.53 > 251.19 > 5011.87 > 2511.89 > 10000.00 > 630.96 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 3162.28 > 6309.57 > 1000.00 > 10000.00 > 1584.89 > 6309.57 > 10000.00 > 794.33 > 3162.28 > 630.96 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 2511.89 > 7943.28 > 7943.28 > 6309.57 > 1000.00 > 7943.28 > 3981.07 > 5011.87 > 3981.07 > 10000.00 > 1258.93 > 1000.00 > 1000.00 > 1000.00 > 1995.26 > 794.33 > 2511.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 1584.89 > 3981.07 > 5011.87 > 2511.89 > 3981.07 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 794.33 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 630.96 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 1995.26 > 2511.89 > 7943.28 > 7943.28 > 794.33 > 2511.89 $$$$ 103905046 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 4 20 1 0 0 0 0 M END > 2697 > 103905046 > 292655 > MDDR > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 349.2 > 3.14 > 3 > 1 > 65.21 > 0.08 > 7943.28 > 1584.89 > 2511.89 > 3162.28 > 1258.93 > 1258.93 > 5011.87 > 2511.89 > 630.96 > 100.00 > 158.49 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 1995.26 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 2511.89 > 6309.57 > 5011.87 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 794.33 > 1000.00 > 7943.28 > 398.11 > 251.19 > 794.33 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 1584.89 > 6309.57 > 5011.87 > 199.53 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 501.19 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 630.96 $$$$ 103905047 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 2699 > 103905047 > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 332.4 > 1.88 > 4 > 1 > 90.11 > 0.07 > 7943.28 > 2511.89 > 1258.93 > 1000.00 > 5011.87 > 398.11 > 2511.89 > 794.33 > 39.81 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 2511.89 > 1584.89 > 1000.00 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 3162.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 398.11 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 3981.07 > 6309.57 > 1995.26 > 1584.89 > 10000.00 > 1000.00 > 398.11 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 7943.28 > 10000.00 > 1584.89 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 501.19 > 630.96 $$$$ 103905048 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > 2700 > 103905048 > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 390.3 > 4.24 > 2 > 1 > 55.98 > 0.04 > 7943.28 > 2511.89 > 1258.93 > 630.96 > 5011.87 > 2511.89 > 158.49 > 100.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 3162.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 3981.07 $$$$ 103905049 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 19 2 0 0 0 0 M END > 2701 > 103905049 > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 273.28 > 3.19 > 3 > 1 > 50.19 > 0.11 > 7943.28 > 2511.89 > 158.49 > 501.19 > 5011.87 > 2511.89 > 398.11 > 251.19 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 794.33 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 5011.87 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 316.23 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 630.96 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 1995.26 > 7943.28 > 10000.00 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 5011.87 > 10000.00 $$$$ 103905050 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 M END > 2702 > 103905050 > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 255.29 > 2.98 > 3 > 1 > 50.19 > 0.12 > 7943.28 > 2511.89 > 158.49 > 501.19 > 5011.87 > 2511.89 > 630.96 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 1995.26 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 794.33 > 10000.00 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1995.26 > 199.53 > 1995.26 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 501.19 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 1258.93 > 7943.28 > 10000.00 > 794.33 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103905051 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 2705 > 103905051 > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 346.42 > 2.23 > 4 > 1 > 90.12 > 0.05 > 7943.28 > 2511.89 > 1258.93 > 1995.26 > 5011.87 > 398.11 > 2511.89 > 794.33 > 15.85 > 39.81 > 1995.26 > 1584.89 > 1584.89 > 1000.00 > 2511.89 > 2511.89 > 125.89 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 3981.07 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 6309.57 > 1258.93 > 3162.28 > 1584.89 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1995.26 > 3981.07 > 7943.28 > 10000.00 > 3162.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 501.19 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 1000.00 > 630.96 $$$$ 103905052 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 20 2 0 0 0 0 M END > 2706 > 103905052 > 92 > 18 > c1ccc(cc1)c2cncc3sccc23 > 287.31 > 3.41 > 3 > 0 > 39.19 > 0.07 > 7943.28 > 794.33 > 794.33 > 630.96 > 7943.28 > 10000.00 > 10000.00 > 1258.93 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905053 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 8 18 1 0 0 0 0 M END > 2707 > 103905053 > 93 > 2 > O=C1NC=Cc2nc(cn12)c3ccccc3 > 371.56 > 2.69 > 2 > 1 > 46.92 > 0.05 > 7943.28 > 100.00 > 2511.89 > 6309.57 > 1258.93 > 1000.00 > 3162.28 > 2511.89 > 794.33 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 794.33 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 50.12 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 5011.87 > 630.96 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905054 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 7 23 2 0 0 0 0 23 24 1 0 0 0 0 4 24 2 0 0 0 0 M END > 2709 > 103905054 > MFCD01163323 > ACD > 94 > 1 > O=C(CC1Nc2ccccc2NC1=O)Nc3ccccc3 > 324.38 > 1.63 > 4 > 3 > 73.46 > 0.06 > 3981.07 > 5011.87 > 6309.57 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 5011.87 > 5011.87 > 398.11 > 5011.87 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 3981.07 > 3981.07 $$$$ 103905055 Marvin 03131108150D 26 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 2 0 0 0 0 15 17 2 0 0 0 0 6 17 1 0 0 0 0 12 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 2710 > 103905055 > 95 > 1 > O=C(Nc1cc2C(=O)NN=Cc3c[nH]c(c1)c23)C4CC4c5ccccc5 > 344.37 > 2.31 > 3 > 3 > 86.35 > 0.42 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 100.00 > 39.81 > 1258.93 > 39.81 > 5011.87 > 1995.26 > 15.85 > 199.53 > 100.00 > 398.11 > 31.62 > 316.23 > 316.23 > 3162.28 > 3981.07 > 1258.93 > 2511.89 > 5011.87 > 1000.00 > 5011.87 > 199.53 > 39.81 > 398.11 > 630.96 > 1.58 > 1584.89 > 10.00 > 501.19 > 158.49 > 501.19 > 7943.28 > 316.23 > 501.19 > 3162.28 > 1258.93 > 7943.28 > 158.49 > 316.23 > 158.49 > 398.11 > 39.81 > 5011.87 > 1995.26 > 398.11 > 1584.89 > 251.19 > 501.19 > 1584.89 > 501.19 > 316.23 > 794.33 > 39.81 > 3981.07 > 1584.89 > 79.43 > 1584.89 > 15.85 > 5011.87 > 5011.87 > 3981.07 > 10000.00 > 1258.93 > 630.96 > 125.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 1000.00 > 251.19 > 2511.89 > 1000.00 > 1584.89 > 2511.89 > 5011.87 > 39.81 > 158.49 > 31.62 > 630.96 > 1995.26 > 31.62 > 31.62 > 125.89 > 1584.89 > 1584.89 > 1000.00 > 1000.00 > 6309.57 > 1000.00 > 79.43 > 6309.57 > 10000.00 > 5011.87 > 398.11 > 630.96 > 10000.00 > 316.23 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 100.00 > 3162.28 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 100.00 > 1584.89 > 1584.89 > 251.19 > 1995.26 > 50.12 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 158.49 > 3981.07 > 1258.93 > 316.23 > 10000.00 > 100.00 $$$$ 103905056 Marvin 03131108150D 33 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 21 26 2 0 0 0 0 10 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 27 32 2 0 0 0 0 32 33 1 0 0 0 0 8 33 2 0 0 0 0 M END > 2717 > 103905056 > 321045 > MDDR > 97 > 22 > O=C1NC(=O)C(=C1c2c[nH]c3ccccc23)c4nc(nc5ccccc45)N6CCNCC6 > 438.48 > 2.86 > 6 > 2 > 94.22 > 0.21 > 3981.07 > 3981.07 > 1584.89 > 5011.87 > 2511.89 > 2511.89 > 5011.87 > 3162.28 > 3981.07 > 2511.89 > 2511.89 > 1995.26 > 1584.89 > 3162.28 > 630.96 > 158.49 > 199.53 > 1995.26 > 3162.28 > 2511.89 > 630.96 > 398.11 > 3981.07 > 3162.28 > 1258.93 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 158.49 > 3981.07 > 3981.07 > 3981.07 > 158.49 > 6309.57 > 2511.89 > 3981.07 > 1995.26 > 5011.87 > 2511.89 > 1584.89 > 158.49 > 630.96 > 1258.93 > 3162.28 > 0.63 > 2511.89 > 6309.57 > 1995.26 > 1995.26 > 125.89 > 5011.87 > 1584.89 > 1258.93 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 1584.89 > 63.10 > 3981.07 > 316.23 > 501.19 > 3162.28 > 10000.00 > 5011.87 > 7943.28 > 1258.93 > 794.33 > 1995.26 > 1258.93 > 1.58 > 1995.26 > 7943.28 > 630.96 > 1000.00 > 1584.89 > 1995.26 > 125.89 > 1584.89 > 6309.57 > 31.62 > 79.43 > 10000.00 > 1258.93 > 125.89 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7.94 > 10000.00 > 6309.57 > 1584.89 > 5011.87 > 251.19 > 12.59 > 10000.00 > 158.49 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 1258.93 > 6309.57 > 6309.57 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 398.11 > 2511.89 > 158.49 > 10000.00 > 316.23 > 125.89 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 1995.26 > 316.23 > 1584.89 > 63.10 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 3162.28 > 3162.28 > 1584.89 > 3981.07 > 3981.07 $$$$ 103905057 Marvin 03131108150D 32 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 3 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 11 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 21 26 1 0 0 0 0 19 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 M END > 2719 > 103905057 > 11851810 > PubChem > 97 > 22 > O=C1NC(=O)C(=C1c2c[nH]c3ccccc23)c4nc(nc5ccccc45)N6CCNCC6 > 424.45 > 2.33 > 6 > 3 > 103.01 > 0.3 > 1258.93 > 3981.07 > 316.23 > 2511.89 > 2511.89 > 3981.07 > 630.96 > 1995.26 > 1995.26 > 2511.89 > 2511.89 > 3162.28 > 6309.57 > 251.19 > 39.81 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 1258.93 > 794.33 > 6309.57 > 398.11 > 794.33 > 794.33 > 1258.93 > 1000.00 > 199.53 > 3981.07 > 5011.87 > 3981.07 > 100.00 > 2511.89 > 3981.07 > 1000.00 > 1995.26 > 2511.89 > 100.00 > 199.53 > 31.62 > 1584.89 > 0.32 > 1995.26 > 1995.26 > 3162.28 > 1995.26 > 50.12 > 1584.89 > 1000.00 > 3162.28 > 1995.26 > 1584.89 > 398.11 > 6309.57 > 3981.07 > 3162.28 > 398.11 > 3981.07 > 6309.57 > 2511.89 > 501.19 > 794.33 > 3981.07 > 3981.07 $$$$ 103905058 Marvin 03131108150D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 2735 > 103905058 > MFCD00405928 > ACD > 98 > 1 > O=C(Nc1ccccc1)c2ccccc2 > 301.29 > 2.21 > 5 > 2 > 84.86 > 0 > 1584.89 > 2511.89 > 5011.87 > 1584.89 $$$$ 103905059 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 15 24 2 0 0 0 0 M END > 2740 > 103905059 > MFCD07355038 > ACD > 101 > 1 > O=C(Nc1ccccc1N2CCCC2)c3ccc4ccccc4n3 > 317.38 > 3.85 > 3 > 1 > 45.23 > 0.1 > 6309.57 > 6309.57 > 630.96 > 1000.00 > 6309.57 > 6309.57 > 6309.57 > 1258.93 > 6309.57 > 6309.57 $$$$ 103905060 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 2 0 0 0 0 18 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 7 27 1 0 0 0 0 M END > 2741 > 103905060 > MFCD00361454 > ACD > 102 > 1 > O=C(Cc1cccc2ccccc12)NN=C3CCCc4ccccc34 > 358.43 > 4.63 > 3 > 2 > 61.69 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 1258.93 > 5011.87 > 1000.00 > 6309.57 > 398.11 > 10000.00 > 100.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1258.93 > 7943.28 > 501.19 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 63.10 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1995.26 > 5011.87 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 15848.93 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905061 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 17 24 1 0 0 0 0 20 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 M END > 2743 > 103905061 > 24952850 > PubChem > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 455.53 > 4.22 > 5 > 1 > 95.28 > 0.1 > 7943.28 > 2511.89 > 1258.93 > 1000.00 > 1995.26 > 398.11 > 2511.89 > 79.43 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 2511.89 > 5011.87 > 125.89 > 19.95 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 63.10 > 630.96 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 25.12 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 50.12 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 501.19 $$$$ 103905062 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 9 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 M END > 2744 > 103905062 > 24952854 > PubChem > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 405.49 > 5.11 > 3 > 1 > 61.14 > 0.09 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 3981.07 > 3981.07 > 398.11 > 2511.89 > 501.19 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 5011.87 > 2511.89 > 6309.57 > 794.33 > 31.62 > 316.23 > 15.85 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 794.33 > 6309.57 > 7943.28 > 10.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 1995.26 > 5011.87 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1000.00 > 398.11 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1000.00 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 3981.07 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 19.95 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 199.53 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 31.62 > 1258.93 > 10000.00 > 1584.89 > 10000.00 > 5011.87 > 199.53 > 10000.00 > 7943.28 > 5011.87 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905063 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 9 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 16 23 1 0 0 0 0 19 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 M END > 2746 > 103905063 > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 423.48 > 5.31 > 3 > 1 > 61.14 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 5011.87 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 1258.93 > 10000.00 > 6309.57 > 2511.89 > 794.33 > 31.62 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1000.00 > 1584.89 > 7943.28 > 50.12 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 63.10 > 501.19 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 50.12 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 6309.57 > 794.33 > 10000.00 > 7943.28 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905064 Marvin 03131108150D 29 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 M END > 2747 > 103905064 > 24952851 > PubChem > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 403.48 > 4.74 > 3 > 1 > 61.14 > 0.08 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 630.96 > 3981.07 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 6309.57 > 794.33 > 79.43 > 398.11 > 25.12 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 19.95 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 1258.93 > 3981.07 > 1995.26 > 7943.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1258.93 > 1000.00 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 199.53 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 12.59 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 794.33 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 316.23 > 10000.00 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1000.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905065 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 2751 > 103905065 > 5228 > PubChem > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 295.33 > 3.25 > 2 > 0 > 30.19 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 79.43 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 199.53 > 1995.26 > 158.49 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1258.93 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1995.26 > 1000.00 > 630.96 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1258.93 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 10.00 > 10000.00 > 7943.28 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905066 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 16 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 2752 > 103905066 > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 379.36 > 4.59 > 3 > 0 > 61.15 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 1995.26 > 2511.89 > 794.33 > 199.53 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 63.10 > 3162.28 > 398.11 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 630.96 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 501.19 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 398.11 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905067 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 2753 > 103905067 > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 410.38 > 2.92 > 5 > 1 > 93.75 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 794.33 > 5011.87 > 2511.89 > 7943.28 > 630.96 > 1995.26 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 630.96 > 3162.28 > 1995.26 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 630.96 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1258.93 > 1000.00 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 125.89 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 125.89 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905068 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 16 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 2754 > 103905068 > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 380.39 > 4.45 > 4 > 0 > 60.9 > 0.04 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 316.23 > 1995.26 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 794.33 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 316.23 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1258.93 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103905069 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 2758 > 103905069 > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 410.38 > 3.22 > 5 > 1 > 93.75 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 199.53 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 100.00 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905070 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 16 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 2763 > 103905070 > 25134688 > PubChem > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 380.35 > 3.89 > 4 > 0 > 73.52 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 398.11 > 1995.26 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 1000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103905071 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 17 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 22 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 2766 > 103905071 > 25167840 > PubChem > 103 > 29 > c1ccc(cc1)c2nc3sccn3c2c4ccc5nc[nH]c5c4 > 396.35 > 2.88 > 5 > 1 > 93.75 > 0 > 3162.28 > 5011.87 > 2511.89 $$$$ 103905072 Marvin 03131108150D 19 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 9 19 2 0 0 0 0 14 19 1 0 0 0 0 M END > 2771 > 103905072 > 44466196 > PubChem > 104 > 1 > c1ccc2ccccc2c1 > 258.36 > 3.14 > 3 > 2 > 35.5 > 0.07 > 3981.07 > 3981.07 > 398.11 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 794.33 > 1995.26 > 5011.87 > 3981.07 > 5011.87 > 5011.87 > 2511.89 > 3981.07 > 6309.57 > 3981.07 > 6309.57 > 1995.26 > 6309.57 > 6309.57 > 3981.07 > 3981.07 $$$$ 103905073 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 2 0 0 0 0 M END > 2773 > 103905073 > 105 > 3 > c1csc(c1)c2ccnc3ccnn23 > 244.27 > 1.43 > 3 > 1 > 73.28 > 0 > 63095.73 > 100000.00 > 5011.87 > 79432.82 > 19952.62 > 63095.73 > 31622.78 > 39810.72 > 39810.72 > 79432.82 > 63095.73 > 15848.93 > 3981.07 > 10000.00 > 100000.00 > 7943.28 > 39810.72 > 100000.00 > 63095.73 > 79432.82 > 63095.73 > 100000.00 > 50118.72 > 39810.72 > 50118.72 > 63095.73 > 3981.07 > 79432.82 > 50118.72 > 100000.00 > 50118.72 $$$$ 103905074 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 4 17 2 0 0 0 0 M END > 2774 > 103905074 > 105 > 3 > c1csc(c1)c2ccnc3ccnn23 > 245.26 > 2.06 > 4 > 1 > 67.49 > 0 > 79432.82 > 25118.86 > 50118.72 > 25118.86 > 19952.62 > 15848.93 > 15848.93 > 79432.82 > 6309.57 > 12589.25 > 31622.78 > 15848.93 > 79432.82 > 39810.72 > 1258.93 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 19952.62 > 15848.93 > 19952.62 > 5011.87 > 25118.86 > 19952.62 > 12589.25 $$$$ 103905075 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 3 0 0 0 0 18 30 1 0 0 0 0 14 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 M END > 2776 > 103905075 > 25110758 > PubChem > 106 > 8 > O=C(Nc1ccc2[nH]c(NC(=O)c3ccccc3)nc2c1)C4CCCCC4 > 472.54 > 3.31 > 5 > 2 > 134.1 > 0.11 > 7943.28 > 2511.89 > 1258.93 > 794.33 > 1995.26 > 50.12 > 501.19 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 1000.00 > 1258.93 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 3981.07 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 1000.00 > 1258.93 > 6309.57 > 3162.28 > 100000.00 > 10.00 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 501.19 > 1000.00 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 19.95 > 398.11 > 7943.28 > 3981.07 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 794.33 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 398.11 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 1584.89 > 10000.00 > 630.96 $$$$ 103905076 Marvin 03131108150D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 3 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 M END > 2777 > 103905076 > 106 > 8 > O=C(Nc1ccc2[nH]c(NC(=O)c3ccccc3)nc2c1)C4CCCCC4 > 457.57 > 5.54 > 4 > 1 > 91.02 > 0.1 > 7943.28 > 398.11 > 2511.89 > 1995.26 > 1258.93 > 3981.07 > 5011.87 > 398.11 > 1000.00 > 794.33 > 7943.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 1995.26 > 398.11 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 1995.26 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 3162.28 > 199.53 > 1584.89 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 100000.00 > 199.53 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 2511.89 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1258.93 > 1584.89 > 794.33 > 3162.28 > 15.85 > 100.00 > 7943.28 > 3981.07 > 10000.00 > 501.19 > 1584.89 > 398.11 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 501.19 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 199.53 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905077 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 3 0 0 0 0 18 30 1 0 0 0 0 14 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 2778 > 103905077 > 44588881 > PubChem > 106 > 8 > O=C(Nc1ccc2[nH]c(NC(=O)c3ccccc3)nc2c1)C4CCCCC4 > 415.49 > 4.21 > 4 > 1 > 91.02 > 0.08 > 7943.28 > 125.89 > 2511.89 > 5011.87 > 1258.93 > 630.96 > 5011.87 > 398.11 > 1584.89 > 794.33 > 7943.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 5011.87 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 398.11 > 199.53 > 1584.89 > 1995.26 > 1995.26 > 630.96 > 3162.28 > 100000.00 > 199.53 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 10.00 > 794.33 > 6309.57 > 2511.89 > 3162.28 > 251.19 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 1258.93 > 3981.07 > 1995.26 > 1000.00 > 7943.28 > 5011.87 > 10000.00 > 1995.26 > 1995.26 > 1584.89 > 1258.93 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 10000.00 > 1584.89 > 398.11 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 316.23 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905078 Marvin 03131108150D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 3 0 0 0 0 6 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 5 24 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 M END > 2779 > 103905078 > 44588915 > PubChem > 106 > 8 > O=C(Nc1ccc2[nH]c(NC(=O)c3ccccc3)nc2c1)C4CCCCC4 > 457.57 > 5.54 > 4 > 1 > 91.02 > 0.08 > 7943.28 > 398.11 > 2511.89 > 6309.57 > 1258.93 > 3981.07 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 199.53 > 630.96 > 1584.89 > 3981.07 > 1995.26 > 794.33 > 3162.28 > 158.49 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 63.10 > 2511.89 > 3981.07 > 6309.57 > 3162.28 > 50.12 > 501.19 > 7943.28 > 7943.28 > 10000.00 > 794.33 > 3981.07 > 3162.28 > 3162.28 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 2511.89 > 10000.00 > 1584.89 > 794.33 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905079 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 20 25 2 0 0 0 0 M CHG 2 16 1 18 -1 M END > 2780 > 103905079 > 44412343 > PubChem > 106 > 8 > O=C(Nc1ccc2[nH]c(NC(=O)c3ccccc3)nc2c1)C4CCCCC4 > 340.33 > 2.3 > 5 > 2 > 112.97 > 0.1 > 7943.28 > 251.19 > 1000.00 > 1258.93 > 1584.89 > 794.33 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 5011.87 > 199.53 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 199.53 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 7943.28 > 1995.26 > 15.85 > 398.11 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 10000.00 > 3162.28 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 794.33 > 251.19 > 3981.07 > 3162.28 > 19.95 > 79.43 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 251.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1258.93 > 6309.57 > 1584.89 > 10000.00 > 7943.28 > 398.11 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905080 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 2781 > 103905080 > 106 > 8 > O=C(Nc1ccc2[nH]c(NC(=O)c3ccccc3)nc2c1)C4CCCCC4 > 373.43 > 1.93 > 5 > 2 > 101.29 > 0.05 > 3981.07 > 3981.07 > 794.33 > 3162.28 > 1995.26 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 316.23 > 6309.57 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 3981.07 $$$$ 103905081 Marvin 03131108150D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 15 28 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > 2782 > 103905081 > 11987888 > PubChem > 106 > 8 > O=C(Nc1ccc2[nH]c(NC(=O)c3ccccc3)nc2c1)C4CCCCC4 > 440.45 > 3.61 > 7 > 2 > 139.26 > 0.03 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 1258.93 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 7943.28 > 3162.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 125.89 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 10000.00 $$$$ 103905082 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 16 25 2 0 0 0 0 20 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 2783 > 103905082 > MFCD00214119 > ACD > 107 > 2 > O=S(=O)(NCCNCC=Cc1ccccc1)c2cccc3cnccc23 > 446.36 > 2.9 > 4 > 2 > 71.09 > 0.15 > 3981.07 > 2511.89 > 630.96 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 2511.89 > 12.59 > 199.53 > 501.19 > 794.33 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 125.89 > 398.11 > 398.11 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 79.43 > 1000.00 > 3162.28 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 3981.07 > 501.19 > 3162.28 > 1000.00 > 15.85 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 3162.28 > 3162.28 > 3162.28 > 7943.28 > 630.96 $$$$ 103905083 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 2785 > 103905083 > 108 > 4 > N(c1ccccc1)c2ncnc(n2)c3ccccc3 > 293.32 > 1.86 > 6 > 3 > 96.95 > 0.05 > 3981.07 > 3981.07 > 125.89 > 3162.28 > 3981.07 > 1584.89 > 3981.07 > 5011.87 > 1995.26 > 1000.00 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1584.89 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 630.96 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 398.11 > 2511.89 > 3981.07 > 1584.89 $$$$ 103905084 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 8 17 1 0 0 0 0 12 17 2 0 0 0 0 6 18 1 0 0 0 0 2 18 2 0 0 0 0 M END > 2786 > 103905084 > 108 > 4 > N(c1ccccc1)c2ncnc(n2)c3ccccc3 > 277.73 > 2.99 > 4 > 2 > 58.04 > 0.06 > 7943.28 > 794.33 > 2511.89 > 6309.57 > 1258.93 > 316.23 > 5011.87 > 2511.89 > 6309.57 > 3981.07 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 5011.87 > 1995.26 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3162.28 > 1584.89 > 6309.57 > 6309.57 > 1584.89 > 1584.89 > 199.53 > 10000.00 > 7943.28 > 1258.93 > 1584.89 > 10000.00 > 1000.00 > 125.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 158.49 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 2511.89 > 2511.89 > 10000.00 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 2511.89 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 3981.07 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 5011.87 > 1000.00 > 1258.93 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1000.00 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 2511.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 501.19 > 1584.89 > 7943.28 > 2511.89 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 7943.28 $$$$ 103905085 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 11 16 2 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 M END > 2787 > 103905085 > 108 > 4 > N(c1ccccc1)c2ncnc(n2)c3ccccc3 > 277.73 > 2.99 > 4 > 2 > 58.04 > 0.07 > 7943.28 > 5011.87 > 6309.57 > 794.33 > 5011.87 > 630.96 > 7943.28 > 1258.93 > 7943.28 > 10000.00 > 2511.89 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 1258.93 > 10000.00 > 6309.57 > 630.96 > 10000.00 > 316.23 > 3162.28 > 7943.28 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 316.23 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 316.23 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 3981.07 > 1258.93 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103905086 Marvin 03131108150D 23 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 11 20 1 0 0 0 0 6 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 2 23 2 0 0 0 0 M END > 2788 > 103905086 > 108 > 4 > N(c1ccccc1)c2ncnc(n2)c3ccccc3 > 327.26 > 1.27 > 6 > 4 > 113.16 > 0.33 > 1584.89 > 1258.93 > 794.33 $$$$ 103905087 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 2 0 0 0 0 10 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 M END > 2789 > 103905087 > MFCD01205318 > ACD > 109 > 1 > C(NC1CCCCC1)c2cccc3ncccc23 > 304.81 > 4.37 > 3 > 1 > 36.36 > 0.21 > 1995.26 > 1995.26 > 398.11 > 50.12 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 630.96 > 501.19 > 1584.89 > 3981.07 > 501.19 > 5011.87 > 3981.07 > 3981.07 > 2511.89 > 2511.89 > 3162.28 > 2511.89 > 1258.93 > 2511.89 > 6309.57 > 100.00 > 2511.89 > 1000.00 > 1258.93 > 3162.28 > 501.19 > 5011.87 > 3981.07 > 2511.89 > 3162.28 > 3981.07 > 794.33 > 1000.00 > 3981.07 > 1000.00 > 5011.87 > 794.33 > 1995.26 > 1000.00 > 1584.89 > 1258.93 > 3981.07 > 1258.93 > 3162.28 > 6309.57 > 794.33 > 1995.26 > 3981.07 > 2511.89 > 1584.89 > 5011.87 > 3162.28 > 794.33 > 50.12 > 199.53 > 3162.28 > 5011.87 > 794.33 > 3162.28 > 1584.89 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905088 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 2 0 0 0 0 31 32 1 0 0 0 0 21 32 1 0 0 0 0 24 32 2 0 0 0 0 M END > 2797 > 103905088 > 111 > 6 > C1c2ccccc2c3[nH]nc(c13)c4ccc(cc4)c5ccccc5 > 446.52 > 5.31 > 5 > 2 > 92.28 > 0.5 > 1258.93 > 3981.07 > 0.79 > 794.33 $$$$ 103905089 Marvin 03131108150D 18 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 14 18 2 0 0 0 0 M END > 2801 > 103905089 > 112 > 8 > C1Oc2ccc(cc2O1)c3ncnc4[nH]ccc34 > 239.23 > 2.26 > 4 > 1 > 60.03 > 0.13 > 5011.87 > 63095.73 > 1584.89 > 251.19 > 12589.25 > 3162.28 > 1995.26 > 630.96 > 251.19 > 15848.93 > 5011.87 > 25118.86 > 3162.28 > 10000.00 > 25118.86 > 12589.25 > 7943.28 > 1000.00 > 3981.07 > 251.19 > 63095.73 > 1995.26 > 398.11 > 1584.89 > 1258.93 > 6309.57 > 39810.72 > 3981.07 > 3162.28 > 31622.78 > 3162.28 > 5011.87 > 79432.82 > 12589.25 > 6309.57 > 1584.89 > 12589.25 > 7943.28 > 6309.57 > 2511.89 > 398.11 > 3981.07 > 19952.62 > 3981.07 > 15848.93 > 50.12 > 39810.72 > 100000.00 > 5011.87 > 10000.00 > 10000.00 > 3162.28 > 7943.28 > 6309.57 > 7943.28 $$$$ 103905090 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 8 14 2 0 0 0 0 M END > 2808 > 103905090 > 113 > 1 > c1ccc2[nH]ncc2c1 > 254.08 > 2 > 3 > 1 > 60.91 > 0 > 2511.89 > 2511.89 > 1584.89 $$$$ 103905091 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 M END > 2809 > 103905091 > 18450683 > PubChem > 114 > 6 > c1ccc(cc1)c2csc3ccncc23 > 380.49 > 2.87 > 4 > 2 > 80.89 > 0.19 > 7943.28 > 7943.28 > 3.98 > 6309.57 > 1258.93 > 6309.57 > 19.95 > 6.31 > 31.62 > 31.62 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 6.31 > 79.43 > 1000.00 > 501.19 > 316.23 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 199.53 > 1584.89 > 1584.89 > 19.95 > 10000.00 > 7943.28 > 630.96 > 1584.89 > 10000.00 > 1000.00 > 7943.28 > 3162.28 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 25.12 > 501.19 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 3162.28 > 31.62 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 630.96 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 199.53 > 1995.26 > 5011.87 > 630.96 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 39.81 > 199.53 > 10000.00 > 1584.89 > 3981.07 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 199.53 > 1995.26 > 1995.26 > 100.00 > 31.62 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 630.96 > 10000.00 > 50.12 $$$$ 103905092 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 12 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 8 28 1 0 0 0 0 11 28 2 0 0 0 0 M END > 2810 > 103905092 > 18450720 > PubChem > 114 > 6 > c1ccc(cc1)c2csc3ccncc23 > 383.47 > 4.01 > 4 > 3 > 93.61 > 0.19 > 7943.28 > 7943.28 > 50.12 > 6309.57 > 1258.93 > 5011.87 > 398.11 > 5.01 > 158.49 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 50.12 > 158.49 > 1995.26 > 1995.26 > 316.23 > 3162.28 > 3981.07 > 10000.00 > 158.49 > 2511.89 > 199.53 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 50.12 > 10000.00 > 7943.28 > 50.12 > 1000.00 > 10000.00 > 630.96 > 630.96 > 3162.28 > 398.11 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 316.23 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 125.89 > 5011.87 > 2511.89 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 1584.89 > 398.11 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 1000.00 > 251.19 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 3162.28 > 630.96 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 158.49 > 630.96 > 10000.00 > 1584.89 > 3162.28 > 7943.28 > 1000.00 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 251.19 > 158.49 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1000.00 > 10000.00 > 50.12 $$$$ 103905093 Marvin 03131108150D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 26 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 22 41 1 0 0 0 0 25 41 2 0 0 0 0 M END > 2811 > 103905093 > 114 > 6 > c1ccc(cc1)c2csc3ccncc23 > 568.69 > 4.23 > 6 > 3 > 114.51 > 0.41 > 3162.28 > 1995.26 > 1584.89 > 3162.28 > 3981.07 > 79.43 > 3981.07 > 5011.87 > 1995.26 > 1584.89 > 3162.28 > 1258.93 > 501.19 > 3.98 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 630.96 > 2511.89 > 5011.87 > 501.19 > 7.94 > 63.10 > 1995.26 > 1995.26 > 125.89 > 63.10 > 398.11 > 251.19 > 3981.07 > 3981.07 > 3981.07 > 794.33 > 316.23 > 1995.26 > 1000.00 > 1584.89 > 3162.28 > 39.81 > 31.62 > 3162.28 > 630.96 > 1258.93 > 398.11 > 1995.26 > 398.11 > 1995.26 > 2511.89 > 501.19 > 1995.26 > 39.81 > 199.53 > 1584.89 > 2511.89 > 125.89 > 2511.89 > 316.23 > 5011.87 > 12.59 > 2511.89 > 3981.07 > 794.33 > 12.59 > 158.49 > 1258.93 $$$$ 103905094 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 17 27 2 0 0 0 0 M END > 2812 > 103905094 > 18450702 > PubChem > 114 > 6 > c1ccc(cc1)c2csc3ccncc23 > 380.44 > 3.17 > 3 > 3 > 83.8 > 0.3 > 7943.28 > 1258.93 > 3.98 > 6309.57 > 1258.93 > 5011.87 > 1.58 > 0.63 > 50.12 > 39.81 > 7943.28 > 6309.57 > 1000.00 > 251.19 > 251.19 > 6.31 > 79.43 > 79.43 > 79.43 > 3.16 > 3162.28 > 3981.07 > 12.59 > 1000.00 > 3162.28 > 5011.87 > 5011.87 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 5011.87 > 3981.07 > 158.49 > 398.11 > 398.11 > 63.10 > 1995.26 > 1258.93 > 7943.28 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 251.19 > 1000.00 > 2.51 > 316.23 > 1584.89 > 199.53 > 6309.57 > 6309.57 > 1584.89 > 1584.89 > 63.10 > 31.62 > 5011.87 > 6309.57 > 5011.87 > 10000.00 > 1258.93 > 7943.28 > 1995.26 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 25.12 > 2511.89 > 794.33 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 794.33 > 1995.26 > 501.19 > 50.12 > 1584.89 > 1584.89 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 12.59 > 10000.00 > 15.85 > 7943.28 > 3981.07 > 10000.00 > 316.23 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1584.89 > 251.19 > 3981.07 > 12.59 > 50.12 > 1000.00 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 2.00 $$$$ 103905095 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 M END > 2813 > 103905095 > 18450555 > PubChem > 114 > 6 > c1ccc(cc1)c2csc3ccncc23 > 353.39 > 2.3 > 5 > 2 > 86.47 > 0.23 > 7943.28 > 7943.28 > 31.62 > 6309.57 > 1258.93 > 6309.57 > 50.12 > 12.59 > 125.89 > 2.00 > 6309.57 > 1995.26 > 794.33 > 1584.89 > 31.62 > 158.49 > 251.19 > 1258.93 > 39.81 > 3162.28 > 3981.07 > 1000.00 > 1258.93 > 1000.00 > 316.23 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1000.00 > 1584.89 > 1584.89 > 19.95 > 10000.00 > 7943.28 > 79.43 > 1584.89 > 7943.28 > 19.95 > 3981.07 > 3162.28 > 1258.93 > 7943.28 > 794.33 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 39.81 > 1258.93 > 1584.89 > 125.89 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 12.59 > 3162.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 100.00 > 2511.89 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 1258.93 > 1995.26 > 79.43 > 7.94 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 15.85 > 125.89 > 10000.00 > 1258.93 > 2511.89 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 19.95 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 199.53 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 501.19 > 1000.00 > 1995.26 > 158.49 > 100.00 > 1000.00 > 7943.28 > 1584.89 > 398.11 > 3981.07 > 1258.93 > 125.89 > 10000.00 $$$$ 103905096 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 3 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 23 33 1 0 0 0 0 28 33 2 0 0 0 0 M END > 2819 > 103905096 > 117 > 15 > O=C(Nc1ccc(cc1)C2=NNC(=O)c3ccccc23)c4ccccc4 > 463.51 > 1.36 > 6 > 4 > 142.75 > 0.06 > 7943.28 > 3981.07 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 794.33 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 2511.89 > 1584.89 > 5011.87 > 1258.93 > 1584.89 > 1000.00 > 100.00 > 794.33 > 79.43 > 6309.57 > 1995.26 > 1258.93 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 2511.89 > 7943.28 > 5011.87 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 15.85 > 10000.00 > 6309.57 > 1584.89 > 1258.93 > 501.19 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 2511.89 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 3981.07 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 2511.89 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 10000.00 > 2511.89 > 1000.00 > 501.19 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 3981.07 > 2511.89 > 7943.28 > 5011.87 > 794.33 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905097 Marvin 03131108150D 34 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 24 34 1 0 0 0 0 29 34 2 0 0 0 0 M END > 2825 > 103905097 > 117 > 15 > O=C(Nc1ccc(cc1)C2=NNC(=O)c3ccccc23)c4ccccc4 > 477.54 > 1.43 > 6 > 4 > 142.75 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 1584.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 79.43 > 6309.57 > 63.10 > 10000.00 > 1995.26 > 5011.87 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 15.85 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 501.19 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1258.93 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905098 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 M END > 2833 > 103905098 > 118 > 1 > c1ccc(cc1)n2cc3ccccc3n2 > 253.26 > 2.57 > 4 > 2 > 81.14 > 0.08 > 3981.07 > 3162.28 > 398.11 > 3981.07 > 2511.89 > 5011.87 > 1000.00 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 794.33 > 3981.07 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 1995.26 > 3981.07 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 3981.07 > 1258.93 > 6309.57 > 501.19 > 6309.57 > 6309.57 > 3981.07 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905099 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 2 19 1 0 0 0 0 5 19 2 0 0 0 0 7 20 1 0 0 0 0 M END > 2834 > 103905099 > MFCD00741491 > ACD > 119 > 6 > O1C=CC(c2ccccc2)c3cn[nH]c13 > 331.17 > 2.46 > 4 > 2 > 87.72 > 0 > 3162.28 > 3981.07 > 5011.87 > 1995.26 > 5011.87 > 1584.89 > 1995.26 > 6309.57 > 3162.28 $$$$ 103905100 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 2 17 1 0 0 0 0 5 17 2 0 0 0 0 8 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 7 24 1 0 0 0 0 M END > 2835 > 103905100 > 119 > 6 > O1C=CC(c2ccccc2)c3cn[nH]c13 > 325.38 > 3.15 > 3 > 2 > 57.78 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 15.85 > 19.95 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 1995.26 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 316.23 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 2511.89 > 630.96 $$$$ 103905101 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 2 19 1 0 0 0 0 5 19 2 0 0 0 0 7 20 1 0 0 0 0 M END > 2836 > 103905101 > MFCD00741362 > ACD > 119 > 6 > O1C=CC(c2ccccc2)c3cn[nH]c13 > 378.17 > 2.29 > 4 > 2 > 87.72 > 0.03 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 199.53 > 316.23 > 7943.28 > 3162.28 > 3162.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 3162.28 > 630.96 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 3981.07 $$$$ 103905102 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 2 19 1 0 0 0 0 5 19 2 0 0 0 0 7 20 1 0 0 0 0 M END > 2837 > 103905102 > MFCD00475798 > ACD > 119 > 6 > O1C=CC(c2ccccc2)c3cn[nH]c13 > 286.72 > 2.38 > 4 > 2 > 87.72 > 0.01 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 7943.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 3162.28 > 1584.89 > 19.95 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 3981.07 > 630.96 $$$$ 103905103 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 5 22 1 0 0 0 0 8 22 2 0 0 0 0 10 23 1 0 0 0 0 M END > 2838 > 103905103 > MFCD01926212 > ACD > 119 > 6 > O1C=CC(c2ccccc2)c3cn[nH]c13 > 312.34 > 3.46 > 4 > 2 > 87.72 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 3981.07 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 3981.07 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 1995.26 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 100.00 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905104 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 11 19 1 0 0 0 0 2 19 1 0 0 0 0 5 19 2 0 0 0 0 7 20 1 0 0 0 0 M END > 2839 > 103905104 > MFCD00245333 > ACD > 119 > 6 > O1C=CC(c2ccccc2)c3cn[nH]c13 > 270.26 > 1.92 > 4 > 2 > 87.72 > 0 > 7943.28 > 5011.87 > 5011.87 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905105 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 11 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 6 26 1 0 0 0 0 2 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 2840 > 103905105 > 120 > 2 > O=C(NCc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 356.42 > 3.81 > 3 > 1 > 59.29 > 0 > 7943.28 > 5011.87 > 1584.89 > 7943.28 > 2511.89 > 2511.89 $$$$ 103905106 Marvin 03131108150D 19 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 7 19 1 0 0 0 0 4 19 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 2841 > 103905106 > 353272 > MDDR > 120 > 2 > O=C(NCc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 278.29 > 1.55 > 4 > 2 > 99.84 > 0.01 > 1584.89 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 79.43 > 199.53 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1584.89 > 1995.26 > 7943.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 2511.89 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905107 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 10 17 2 0 0 0 0 7 18 1 0 0 0 0 2 18 2 0 0 0 0 M END > 2842 > 103905107 > MFCD00221715 > ACD > 121 > 2 > O=C(NCc1ccccc1)C=Cc2ccccc2 > 244.24 > 2.85 > 4 > 4 > 80.92 > 0.73 > 251.19 > 501.19 > 2511.89 > 316.23 > 31.62 > 100.00 > 630.96 > 501.19 > 1995.26 > 501.19 > 3162.28 > 1000.00 > 398.11 > 794.33 > 1000.00 > 2511.89 > 5011.87 > 501.19 > 316.23 > 3162.28 > 501.19 > 1000.00 > 2511.89 > 1584.89 > 794.33 > 630.96 > 794.33 > 398.11 > 2511.89 > 1584.89 > 1000.00 > 630.96 > 79.43 > 398.11 > 100.00 > 125.89 > 316.23 > 63.10 > 50.12 > 251.19 > 50.12 > 79.43 > 794.33 > 100.00 > 630.96 > 251.19 > 630.96 > 501.19 > 794.33 > 630.96 > 501.19 $$$$ 103905108 Marvin 03131108150D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 5 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 2843 > 103905108 > MFCD00236452 > ACD > 121 > 2 > O=C(NCc1ccccc1)C=Cc2ccccc2 > 294.3 > 2.44 > 4 > 3 > 93.35 > 0.04 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 2511.89 > 1258.93 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 630.96 > 3981.07 > 6309.57 > 3162.28 > 630.96 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 3162.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 2511.89 > 10000.00 > 5011.87 > 10000.00 > 1995.26 > 10000.00 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 1000.00 > 6309.57 > 1258.93 > 7943.28 > 1995.26 > 10000.00 $$$$ 103905109 Marvin 03131108150D 20 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 2845 > 103905109 > MFCD03819705 > ACD > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 260.29 > 3.02 > 1 > 2 > 44.89 > 0.18 > 1995.26 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 630.96 > 630.96 > 3162.28 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 630.96 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 794.33 > 6309.57 > 1584.89 > 630.96 > 630.96 > 3162.28 > 3981.07 > 630.96 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 1000.00 > 3162.28 > 1258.93 > 199.53 > 501.19 > 5011.87 > 1584.89 > 398.11 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 630.96 > 1258.93 > 1584.89 > 79.43 > 1584.89 > 6309.57 > 3162.28 > 2511.89 > 1258.93 > 2511.89 > 1995.26 > 6309.57 > 2511.89 > 3981.07 > 1000.00 > 1258.93 > 3981.07 > 3981.07 $$$$ 103905110 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 15 20 2 0 0 0 0 9 21 1 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 2 0 0 0 0 M END > 2846 > 103905110 > MFCD04124839 > ACD > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 290.32 > 3.01 > 2 > 2 > 54.12 > 0.09 > 1000.00 > 251.19 > 3981.07 > 2511.89 > 2511.89 > 5011.87 > 2511.89 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 1000.00 > 1000.00 > 1258.93 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 2511.89 > 1995.26 > 251.19 > 1000.00 > 5011.87 > 2511.89 > 630.96 > 5011.87 > 3162.28 > 794.33 > 3162.28 > 6309.57 > 2511.89 > 3981.07 > 3981.07 > 1258.93 > 6309.57 > 3162.28 > 3162.28 > 794.33 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 1258.93 > 3981.07 > 3981.07 $$$$ 103905111 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 8 23 2 0 0 0 0 M END > 2847 > 103905111 > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 302.33 > 3.39 > 2 > 3 > 65.12 > 0.45 > 3981.07 > 3981.07 > 79.43 > 19.95 > 3981.07 > 1258.93 > 3981.07 > 7.94 > 1995.26 > 398.11 > 1258.93 > 19.95 > 3162.28 > 6309.57 > 501.19 > 630.96 > 501.19 > 2511.89 > 3162.28 > 5.01 > 19.95 > 12.59 > 1000.00 > 2511.89 > 7.94 > 3.98 > 1258.93 > 3981.07 > 31.62 > 19.95 > 2511.89 > 5011.87 > 3981.07 > 63.10 > 3162.28 > 1995.26 > 630.96 > 794.33 > 5011.87 > 501.19 > 39.81 > 251.19 > 158.49 > 1258.93 > 3981.07 > 316.23 > 1995.26 > 6309.57 > 7.94 > 3981.07 > 31.62 > 19.95 > 1584.89 > 398.11 > 1258.93 > 1995.26 > 1258.93 > 2511.89 > 100000.00 > 12.59 > 6309.57 > 501.19 > 2511.89 > 3162.28 > 50.12 > 3981.07 > 3162.28 $$$$ 103905112 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 12 17 2 0 0 0 0 6 18 1 0 0 0 0 2 18 1 0 0 0 0 M END > 2848 > 103905112 > MFCD01940922 > ACD > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 238.28 > 2.75 > 1 > 2 > 44.89 > 0.27 > 7943.28 > 398.11 > 19.95 > 1995.26 > 1258.93 > 6309.57 > 1258.93 > 19.95 > 5.01 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 199.53 > 630.96 > 100.00 > 1000.00 > 10000.00 > 1584.89 > 199.53 > 3162.28 > 3981.07 > 10000.00 > 251.19 > 501.19 > 19.95 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 31.62 > 5011.87 > 158.49 > 39.81 > 501.19 > 10000.00 > 1995.26 > 398.11 > 3162.28 > 100000.00 > 398.11 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 158.49 > 7943.28 > 1995.26 > 1584.89 > 794.33 > 1258.93 > 1584.89 > 2511.89 > 1000.00 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1995.26 > 630.96 > 100.00 > 5011.87 > 630.96 > 794.33 > 10000.00 > 1258.93 > 7943.28 > 79.43 > 6309.57 > 1995.26 > 3981.07 > 3162.28 > 1995.26 > 1000.00 > 7943.28 > 1258.93 > 10000.00 > 6309.57 > 1995.26 > 1000.00 > 1258.93 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 125.89 > 1995.26 > 125.89 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 501.19 > 10000.00 > 316.23 > 1584.89 > 6309.57 > 316.23 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 39.81 > 3981.07 > 1995.26 > 316.23 > 501.19 > 1584.89 > 7943.28 > 316.23 > 794.33 > 3162.28 > 3981.07 > 199.53 > 1258.93 > 10000.00 > 630.96 $$$$ 103905113 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 10 15 2 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 2 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 2849 > 103905113 > MFCD09743433 > ACD > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 310.35 > 2.87 > 3 > 3 > 82.19 > 0.26 > 2511.89 > 1000.00 > 100.00 > 6309.57 > 1258.93 > 3981.07 > 1000.00 > 39.81 > 316.23 > 794.33 > 7943.28 > 1584.89 > 1000.00 > 3162.28 > 199.53 > 316.23 > 398.11 > 1584.89 > 1584.89 > 3981.07 > 158.49 > 3162.28 > 3162.28 > 5011.87 > 251.19 > 158.49 > 50.12 > 5011.87 > 10000.00 > 794.33 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 63.10 > 1995.26 > 251.19 > 19.95 > 15.85 > 10000.00 > 1995.26 > 251.19 > 2511.89 > 100000.00 > 794.33 > 7943.28 > 63.10 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 794.33 > 7943.28 > 1995.26 > 1584.89 > 398.11 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 5011.87 > 1584.89 > 1584.89 > 1000.00 > 630.96 > 125.89 > 2511.89 > 1258.93 > 1995.26 > 10000.00 > 1258.93 > 7943.28 > 50.12 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 5011.87 > 7943.28 > 3981.07 > 10000.00 > 5011.87 > 630.96 > 2511.89 > 1000.00 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 158.49 > 5011.87 > 50.12 > 1584.89 > 1584.89 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 501.19 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 25.12 > 794.33 > 6309.57 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 199.53 > 1995.26 > 1995.26 > 794.33 > 316.23 > 794.33 > 7943.28 > 1584.89 > 630.96 > 3162.28 > 3981.07 > 199.53 > 794.33 > 10000.00 > 630.96 $$$$ 103905114 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 2850 > 103905114 > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 269.3 > 2.4 > 3 > 2 > 66.47 > 0.1 > 1584.89 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 630.96 > 2511.89 > 199.53 > 6.31 > 794.33 > 2511.89 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 501.19 > 501.19 > 2511.89 > 2511.89 > 1584.89 > 3162.28 > 3981.07 > 10000.00 > 1584.89 > 5011.87 > 25.12 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 1258.93 > 501.19 > 10000.00 > 1584.89 > 1995.26 > 1258.93 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 251.19 > 7943.28 > 630.96 > 5011.87 > 6309.57 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 1000.00 > 7943.28 > 630.96 > 7943.28 > 3162.28 > 3162.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 1584.89 > 10000.00 > 1584.89 > 1584.89 > 6309.57 > 3981.07 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 630.96 > 1995.26 > 2511.89 > 630.96 > 7943.28 > 7943.28 > 1584.89 > 630.96 > 1258.93 > 1000.00 > 1258.93 > 10000.00 > 630.96 $$$$ 103905115 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 M END > 2851 > 103905115 > MFCD00118215 > ACD > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 210.23 > 2.12 > 1 > 2 > 44.89 > 0.23 > 1995.26 > 3981.07 > 1584.89 > 1258.93 > 3981.07 > 630.96 > 501.19 > 1995.26 > 1995.26 > 1995.26 > 1000.00 > 1000.00 > 199.53 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 1584.89 > 2511.89 > 2511.89 > 125.89 > 3981.07 > 3162.28 > 251.19 > 1000.00 > 1258.93 > 1584.89 > 2511.89 > 199.53 > 3981.07 > 1258.93 > 1258.93 > 125.89 > 3162.28 > 15848.93 > 158.49 > 630.96 > 5011.87 > 2511.89 > 125.89 > 6309.57 > 1000.00 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 794.33 > 251.19 > 3981.07 > 794.33 > 31.62 > 1584.89 > 6309.57 > 3162.28 > 2511.89 > 1000.00 > 2511.89 > 2511.89 > 6309.57 > 2511.89 > 3981.07 > 100.00 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905116 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 M END > 2852 > 103905116 > MFCD00118215 > ACD > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 210.23 > 2.12 > 1 > 2 > 44.89 > 0.27 > 1995.26 > 3981.07 > 1584.89 > 3981.07 > 316.23 > 251.19 > 1995.26 > 1995.26 > 2511.89 > 794.33 > 1258.93 > 125.89 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 1995.26 > 2511.89 > 3981.07 > 100.00 > 3981.07 > 501.19 > 1000.00 > 794.33 > 3162.28 > 2511.89 > 316.23 > 3981.07 > 1258.93 > 1258.93 > 199.53 > 1995.26 > 199.53 > 630.96 > 5011.87 > 2511.89 > 158.49 > 6309.57 > 1258.93 > 1258.93 > 1584.89 > 2511.89 > 3162.28 > 1000.00 > 199.53 > 3981.07 > 501.19 > 25.12 > 1000.00 > 6309.57 > 3162.28 > 3162.28 > 630.96 > 2511.89 > 1995.26 > 6309.57 > 2511.89 > 7943.28 > 158.49 > 3981.07 > 3981.07 > 3981.07 $$$$ 103905117 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 10 17 1 0 0 0 0 6 17 2 0 0 0 0 17 18 1 0 0 0 0 3 18 2 0 0 0 0 M END > 2853 > 103905117 > MFCD05865243 > ACD > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 241.25 > 1.03 > 3 > 2 > 67 > 0.29 > 100.00 > 3162.28 > 501.19 > 2511.89 > 630.96 > 2511.89 > 6309.57 > 1258.93 > 1000.00 > 1258.93 > 316.23 > 79.43 > 794.33 > 100.00 > 158.49 > 1995.26 > 501.19 > 501.19 > 1000.00 > 1584.89 > 398.11 > 50.12 > 3162.28 > 1584.89 > 10000.00 > 125.89 > 125.89 > 1258.93 > 5011.87 > 3981.07 > 125.89 > 7943.28 > 1584.89 > 199.53 > 6309.57 > 1258.93 > 251.19 > 630.96 > 1995.26 > 1995.26 > 251.19 > 3162.28 > 1584.89 > 1000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 316.23 > 1258.93 > 1584.89 > 1995.26 > 1995.26 > 1000.00 > 630.96 > 398.11 > 398.11 > 31.62 > 1258.93 > 3981.07 > 1584.89 > 1995.26 > 10000.00 > 1258.93 > 50.12 > 794.33 > 6309.57 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1995.26 > 501.19 > 1000.00 > 6309.57 > 6309.57 > 1258.93 > 794.33 > 794.33 > 7943.28 > 7943.28 > 1000.00 > 1995.26 > 5011.87 > 1995.26 > 79.43 > 1584.89 > 1584.89 > 316.23 > 6309.57 > 6309.57 > 630.96 > 7943.28 > 10000.00 > 5011.87 > 25.12 > 158.49 > 1584.89 > 630.96 > 7943.28 > 3162.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 630.96 > 398.11 > 1584.89 > 501.19 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 7.94 > 630.96 $$$$ 103905118 Marvin 03131108150D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 24 29 2 0 0 0 0 10 30 1 0 0 0 0 5 30 2 0 0 0 0 M END > 2854 > 103905118 > MFCD00776630 > ACD > 123 > 10 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 436.81 > 3.92 > 3 > 3 > 86.35 > 0.02 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3162.28 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 15848.93 > 3981.07 > 251.19 > 5011.87 > 6309.57 > 3162.28 > 3981.07 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 6309.57 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 3981.07 $$$$ 103905119 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 2856 > 103905119 > 44633227 > PubChem > 124 > 11 > O=C(NCc1ccccc1)N2CCC(=CC2)c3c[nH]c4ncccc34 > 376.45 > 2.95 > 3 > 2 > 70.25 > 0.31 > 39.81 > 251.19 > 2511.89 > 6309.57 > 1258.93 > 158.49 > 3162.28 > 398.11 > 1258.93 > 794.33 > 199.53 > 251.19 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 2511.89 > 100.00 > 50.12 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 316.23 > 5011.87 > 1000.00 > 199.53 > 12.59 > 1258.93 > 39.81 > 794.33 > 7.94 > 63.10 > 31.62 > 63.10 > 10000.00 > 1995.26 > 79.43 > 3162.28 > 1584.89 > 7943.28 > 2511.89 > 3981.07 > 1995.26 > 2511.89 > 630.96 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 19.95 > 1000.00 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 5011.87 > 79.43 > 1258.93 > 316.23 > 501.19 > 6309.57 > 7943.28 > 6309.57 > 125.89 > 794.33 > 794.33 > 199.53 > 630.96 > 794.33 > 3981.07 > 5011.87 > 25.12 > 10.00 > 39.81 > 501.19 > 1995.26 > 39.81 > 1995.26 > 1258.93 > 1584.89 > 1000.00 > 794.33 > 6309.57 > 1000.00 > 1584.89 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1000.00 > 10000.00 > 1584.89 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 316.23 > 316.23 > 1584.89 > 1995.26 > 63.10 > 1584.89 > 794.33 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 630.96 > 630.96 $$$$ 103905120 Marvin 03131108150D 28 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 2857 > 103905120 > 124 > 11 > O=C(NCc1ccccc1)N2CCC(=CC2)c3c[nH]c4ncccc34 > 380.41 > 3.54 > 4 > 1 > 60.45 > 0.13 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 1258.93 > 1000.00 > 5011.87 > 398.11 > 2511.89 > 794.33 > 100.00 > 39.81 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 251.19 > 10000.00 > 794.33 > 1258.93 > 19.95 > 1000.00 > 6309.57 > 10000.00 > 1995.26 > 316.23 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 398.11 > 1258.93 > 199.53 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 2511.89 > 10000.00 > 100.00 > 7943.28 > 10000.00 > 3981.07 > 3981.07 > 5011.87 > 125.89 > 63.10 > 1258.93 > 10000.00 > 316.23 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 794.33 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 25.12 > 19.95 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 2511.89 > 630.96 $$$$ 103905121 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 2863 > 103905121 > 124 > 11 > O=C(NCc1ccccc1)N2CCC(=CC2)c3c[nH]c4ncccc34 > 333.38 > 3.15 > 4 > 1 > 64.11 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 630.96 > 398.11 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 398.11 > 10000.00 > 1000.00 > 1258.93 > 100.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 630.96 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 3981.07 > 630.96 > 5011.87 > 10000.00 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 199.53 > 1584.89 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905122 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 13 17 2 0 0 0 0 6 18 1 0 0 0 0 2 18 2 0 0 0 0 M END > 2866 > 103905122 > 125 > 6 > C(Nc1ncnc2[nH]cnc12)c3ccccc3 > 243.24 > 1.9 > 4 > 2 > 66.48 > 0 > 31622.78 > 12589.25 > 63095.73 > 25118.86 > 31622.78 > 10000.00 > 31622.78 > 39810.72 > 12589.25 > 25118.86 > 79432.82 > 31622.78 > 50118.72 > 50118.72 > 100000.00 > 31622.78 > 63095.73 > 25118.86 > 79432.82 > 1995.26 > 15848.93 > 10000.00 > 39810.72 > 79432.82 > 79432.82 > 15848.93 > 15848.93 > 50118.72 > 31622.78 > 19952.62 > 12589.25 > 15848.93 > 10000.00 > 63095.73 > 50118.72 > 79432.82 > 12589.25 > 5011.87 > 39810.72 > 15848.93 > 39810.72 > 63095.73 > 63095.73 > 1584.89 > 63095.73 > 63095.73 > 39810.72 > 5011.87 > 50118.72 > 25118.86 > 39810.72 $$$$ 103905123 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 12 17 1 0 0 0 0 M END > 2867 > 103905123 > MFCD00278213 > ACD > 125 > 6 > C(Nc1ncnc2[nH]cnc12)c3ccccc3 > 221.26 > 2.84 > 3 > 1 > 37.81 > 0.02 > 63095.73 > 50118.72 > 63095.73 > 3162.28 > 63095.73 > 31622.78 > 15848.93 > 50118.72 > 50118.72 > 25118.86 > 19952.62 > 15848.93 > 15848.93 > 63095.73 > 25118.86 > 19952.62 > 12589.25 > 63095.73 > 50118.72 > 39810.72 > 79432.82 > 63095.73 > 79432.82 > 25118.86 > 39810.72 > 100000.00 > 19952.62 > 31622.78 > 79432.82 > 25118.86 > 63095.73 > 25118.86 > 1000.00 > 31622.78 > 100000.00 > 15848.93 > 79432.82 > 39810.72 > 19952.62 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 79.43 > 5011.87 > 19952.62 > 12589.25 > 1584.89 > 25118.86 > 19952.62 > 19952.62 > 100000.00 > 39810.72 > 50118.72 $$$$ 103905124 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 8 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 4 24 1 0 0 0 0 7 24 2 0 0 0 0 M END > 2868 > 103905124 > MFCD01310377 > ACD > 125 > 6 > C(Nc1ncnc2[nH]cnc12)c3ccccc3 > 326.4 > 1.47 > 6 > 3 > 87.89 > 0 > 1584.89 > 3162.28 > 2511.89 > 1584.89 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 1258.93 $$$$ 103905125 Marvin 03131108150D 26 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 7 26 2 0 0 0 0 M END > 2869 > 103905125 > MFCD02266401 > ACD > 125 > 6 > C(Nc1ncnc2[nH]cnc12)c3ccccc3 > 354.45 > 2.85 > 6 > 3 > 87.89 > 0.04 > 7943.28 > 501.19 > 2511.89 > 6309.57 > 1584.89 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 501.19 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 199.53 > 5011.87 > 3981.07 > 2511.89 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 3981.07 > 3981.07 > 1258.93 > 6309.57 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1995.26 > 1995.26 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 199.53 $$$$ 103905126 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 6 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 5 22 2 0 0 0 0 M END > 2870 > 103905126 > MFCD00189360 > ACD > 125 > 6 > C(Nc1ncnc2[nH]cnc12)c3ccccc3 > 298.34 > 1.22 > 6 > 3 > 87.89 > 0 > 3981.07 > 6309.57 $$$$ 103905127 Marvin 03131108150D 26 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 18 25 2 0 0 0 0 25 26 1 0 0 0 0 7 26 2 0 0 0 0 M END > 2871 > 103905127 > MFCD02266401 > ACD > 125 > 6 > C(Nc1ncnc2[nH]cnc12)c3ccccc3 > 354.45 > 2.85 > 6 > 3 > 87.89 > 0.67 > 79.43 > 3981.07 > 125.89 $$$$ 103905128 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 2872 > 103905128 > MFCD00592227 > ACD > 126 > 1 > O=C1N(C(=O)c2ccccc12)c3ccccc3 > 283.24 > 1.83 > 5 > 2 > 94.91 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 251.19 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905129 Marvin 03131108150D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 15 22 2 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 3 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 2873 > 103905129 > 127 > 3 > O=C(CCc1ccccc1)NCCc2ccccc2 > 396.31 > 4.94 > 3 > 0 > 38.77 > 0 > 2511.89 > 1995.26 $$$$ 103905130 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 11 22 2 0 0 0 0 22 23 1 0 0 0 0 8 23 2 0 0 0 0 6 24 1 0 0 0 0 4 24 1 0 0 0 0 M END > 2874 > 103905130 > 127 > 3 > O=C(CCc1ccccc1)NCCc2ccccc2 > 366.24 > 1.22 > 4 > 1 > 49.77 > 0 > 2511.89 > 1000.00 $$$$ 103905131 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 2875 > 103905131 > 46872619 > PubChem > 127 > 3 > O=C(CCc1ccccc1)NCCc2ccccc2 > 380.27 > 1.71 > 4 > 1 > 49.77 > 0.02 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 199.53 > 6309.57 > 3162.28 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905132 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 11 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 18 24 2 0 0 0 0 M END > 2878 > 103905132 > 128 > 11 > O=C1C=C(Nc2c(cnn12)c3ccccc3)c4ccccc4 > 323.3 > 3.71 > 3 > 1 > 46.92 > 0.4 > 1995.26 > 10000.00 > 125.89 > 7943.28 > 158.49 > 7943.28 > 63.10 > 7943.28 > 501.19 > 10000.00 $$$$ 103905133 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 15 23 2 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 8 24 1 0 0 0 0 M END > 2879 > 103905133 > 128 > 11 > O=C1C=C(Nc2c(cnn12)c3ccccc3)c4ccccc4 > 323.3 > 3.71 > 3 > 1 > 46.92 > 0.5 > 501.19 > 10000.00 > 50.12 > 7943.28 > 158.49 > 7943.28 > 50.12 > 7943.28 > 199.53 > 10000.00 $$$$ 103905134 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 3 0 0 0 8 17 1 0 0 0 0 12 17 1 0 0 0 0 M END > 2887 > 103905134 > 129 > 5 > O=C1NN=C2N1C=CC=C2c3ccccc3 > 226.23 > 0.45 > 3 > 2 > 70.72 > 0 > 63095.73 > 12589.25 > 100000.00 > 79432.82 > 79432.82 > 63095.73 > 39810.72 > 31622.78 > 3162.28 > 79432.82 > 50118.72 > 100000.00 > 12589.25 > 63095.73 > 100000.00 > 6309.57 > 100000.00 > 50118.72 $$$$ 103905135 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 2888 > 103905135 > 17856673 > PubChem > 129 > 5 > O=C1NN=C2N1C=CC=C2c3ccccc3 > 211.22 > 1.2 > 2 > 1 > 44.7 > 0 > 63095.73 > 39810.72 > 39810.72 > 100000.00 > 39810.72 > 39810.72 > 63095.73 > 50118.72 > 39810.72 > 63095.73 > 10000.00 > 79432.82 > 100000.00 $$$$ 103905136 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 20 26 1 0 0 0 0 17 26 2 0 0 0 0 26 27 1 0 0 0 0 14 27 2 0 0 0 0 M END > 2892 > 103905136 > 130 > 4 > c1ccc(cc1)c2ccc3[nH]ncc3c2 > 386.47 > 3.1 > 4 > 3 > 103.94 > 0.09 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 398.11 > 316.23 > 5011.87 > 398.11 > 2511.89 > 794.33 > 31.62 > 63.10 > 1995.26 > 39.81 > 251.19 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 1995.26 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 1995.26 > 398.11 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 79.43 > 7943.28 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 63.10 > 1584.89 > 2511.89 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 158.49 > 6309.57 > 5011.87 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 398.11 > 630.96 $$$$ 103905137 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 17 25 2 0 0 0 0 25 26 1 0 0 0 0 14 26 2 0 0 0 0 M END > 2893 > 103905137 > 130 > 4 > c1ccc(cc1)c2ccc3[nH]ncc3c2 > 372.44 > 2.44 > 4 > 3 > 103.94 > 0.1 > 7943.28 > 1584.89 > 2511.89 > 6309.57 > 630.96 > 794.33 > 5011.87 > 398.11 > 2511.89 > 794.33 > 158.49 > 251.19 > 1995.26 > 12.59 > 50.12 > 7943.28 > 2511.89 > 5011.87 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 2511.89 > 1000.00 > 6309.57 > 1995.26 > 158.49 > 3162.28 > 1000.00 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 25.12 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 100.00 > 1584.89 > 19.95 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 10000.00 > 6309.57 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 398.11 > 6309.57 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 501.19 > 630.96 $$$$ 103905138 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 9 21 2 0 0 0 0 21 22 1 0 0 0 0 6 22 2 0 0 0 0 M END > 2894 > 103905138 > 130 > 4 > c1ccc(cc1)c2ccc3[nH]ncc3c2 > 317.37 > 1.73 > 5 > 4 > 112.9 > 0.11 > 2511.89 > 1995.26 > 5011.87 > 1258.93 > 6309.57 > 5011.87 > 6309.57 > 501.19 > 5011.87 > 5011.87 > 5011.87 > 6309.57 > 3162.28 > 6309.57 > 1584.89 > 6309.57 > 501.19 > 6309.57 > 6309.57 $$$$ 103905139 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 8 14 2 0 0 0 0 M END > 2895 > 103905139 > 130 > 4 > c1ccc(cc1)c2ccc3[nH]ncc3c2 > 190.24 > 1.33 > 3 > 3 > 66.73 > 0.03 > 19952.62 > 12589.25 > 794.33 > 12589.25 > 25118.86 > 25118.86 > 19952.62 > 19952.62 > 15848.93 > 19952.62 > 19952.62 > 19952.62 > 25118.86 > 19952.62 > 15848.93 > 25118.86 > 19952.62 > 25118.86 > 10000.00 > 19952.62 > 19952.62 > 15848.93 > 19952.62 > 15848.93 > 19952.62 > 19952.62 > 10000.00 > 19952.62 > 19952.62 $$$$ 103905140 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 2 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 13 26 2 0 0 0 0 M END > 2896 > 103905140 > MFCD01897398 > ACD > 131 > 4 > O=C(NN=Cc1cccs1)c2nnn(c3cnon3)c2c4ccccc4 > 344.37 > 3.83 > 5 > 1 > 81.13 > 0.09 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 794.33 > 316.23 > 630.96 > 100.00 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 1000.00 > 7943.28 > 6309.57 > 501.19 > 3162.28 > 1995.26 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 19.95 > 398.11 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 1995.26 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 501.19 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 501.19 > 199.53 > 10000.00 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 2511.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 398.11 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 501.19 $$$$ 103905141 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 10 21 2 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 M END > 2897 > 103905141 > MFCD05679835 > ACD > 131 > 4 > O=C(NN=Cc1cccs1)c2nnn(c3cnon3)c2c4ccccc4 > 386.41 > 2.72 > 7 > 2 > 137.11 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 794.33 > 5011.87 > 2511.89 > 794.33 > 50.12 > 158.49 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 2511.89 > 7943.28 > 6309.57 > 1584.89 > 3981.07 > 1995.26 > 7943.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1995.26 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 63.10 > 1258.93 > 1584.89 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 5011.87 > 3981.07 > 7943.28 > 10000.00 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 3162.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 5011.87 > 630.96 $$$$ 103905142 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 10 21 2 0 0 0 0 7 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 2898 > 103905142 > MFCD00759663 > ACD > 131 > 4 > O=C(NN=Cc1cccs1)c2nnn(c3cnon3)c2c4ccccc4 > 380.38 > 2.77 > 7 > 2 > 137.11 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 1000.00 > 1258.93 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 6309.57 > 3981.07 > 10000.00 > 1258.93 > 3162.28 > 100000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 251.19 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 10000.00 $$$$ 103905143 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 22 2 0 0 0 0 M END > 2901 > 103905143 > 132 > 2 > C1CCN(CC1)c2cccc(c2)c3ccncn3 > 297.35 > 1.85 > 5 > 2 > 98.13 > 0.2 > 1000.00 > 1258.93 > 10000.00 > 7943.28 > 3.16 > 1584.89 > 7.94 > 1258.93 > 3162.28 > 5011.87 $$$$ 103905144 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 9 25 1 0 0 0 0 5 25 2 0 0 0 0 M END > 2902 > 103905144 > 25205759 > PubChem > 133 > 1 > O=C1C(=O)C(=C1NCc2ccccc2)Nc3ccncc3 > 347.29 > 1.92 > 5 > 2 > 71.09 > 0.13 > 5011.87 > 5011.87 > 2511.89 > 6309.57 > 1000.00 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 501.19 > 251.19 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1000.00 > 251.19 > 10000.00 > 1584.89 > 1258.93 > 100.00 > 501.19 > 1258.93 > 1584.89 > 10000.00 > 1995.26 > 251.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 1995.26 > 2511.89 > 3162.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1000.00 > 1995.26 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 79.43 > 1258.93 > 7943.28 > 630.96 > 501.19 > 1584.89 > 501.19 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 50.12 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 158.49 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 31.62 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 3981.07 > 398.11 $$$$ 103905145 Marvin 03131108150D 36 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 35 36 1 0 0 0 0 27 36 2 0 0 0 0 M END > 2906 > 103905145 > 10391182 > PubChem > 134 > 6 > O=S(=O)(Nc1cncc(c1)c2ccc3cnccc3c2)c4cccc5ccccc45 > 497.61 > 2.89 > 6 > 1 > 92.42 > 0.13 > 7943.28 > 1584.89 > 2511.89 > 6309.57 > 1000.00 > 398.11 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 3981.07 > 125.89 > 1584.89 > 50.12 > 3981.07 > 25.12 > 1584.89 > 1258.93 > 39.81 > 1995.26 > 5011.87 > 1584.89 > 10000.00 > 1995.26 > 100.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 251.19 > 1258.93 > 2511.89 > 1258.93 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1258.93 > 2511.89 > 1995.26 > 5.01 > 3981.07 > 6309.57 > 398.11 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 3162.28 > 5011.87 > 1000.00 > 1258.93 > 7943.28 > 501.19 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 5011.87 > 316.23 > 316.23 > 1258.93 > 7943.28 > 316.23 > 316.23 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 199.53 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 79.43 > 125.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 3162.28 > 630.96 $$$$ 103905146 Marvin 03131108150D 36 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 3 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 35 36 1 0 0 0 0 27 36 2 0 0 0 0 M END > 2911 > 103905146 > 11977753 > PubChem > 137 > 4 > O=C1Nc2cnc3ccc(cc3c2N1c4ccccc4)c5cnc6ccccc6c5 > 469.54 > 5.37 > 4 > 0 > 73.12 > 0.14 > 501.19 > 3162.28 > 1000.00 > 50.12 > 3981.07 > 316.23 > 3981.07 > 5011.87 > 1584.89 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 6309.57 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 3162.28 > 1584.89 > 3981.07 > 1995.26 > 6309.57 > 794.33 > 1000.00 > 316.23 > 1995.26 > 2511.89 > 50.12 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 1995.26 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1584.89 > 3162.28 > 3162.28 > 1258.93 > 3981.07 > 1584.89 > 3162.28 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 1995.26 > 1584.89 > 6309.57 > 3162.28 > 1995.26 > 31.62 > 794.33 > 3981.07 > 5011.87 > 501.19 > 794.33 > 6309.57 > 1995.26 > 6309.57 > 1995.26 > 2511.89 > 3981.07 > 1258.93 $$$$ 103905147 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 2 0 0 0 0 M END > 2914 > 103905147 > MFCD06802323 > ACD > 137 > 4 > O=C1Nc2cnc3ccc(cc3c2N1c4ccccc4)c5cnc6ccccc6c5 > 247.29 > 3.27 > 2 > 0 > 29.96 > 0 > 1258.93 > 3981.07 > 3162.28 > 10000.00 > 6309.57 > 10000.00 > 1000.00 $$$$ 103905148 Marvin 03131108150D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 16 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 M END > 2915 > 103905148 > 11293798 > PubChem > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 447.87 > 2.66 > 8 > 3 > 138.62 > 0.11 > 5.01 > 39.81 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 251.19 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1000.00 > 10000.00 > 7943.28 > 10000.00 > 12.59 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 1258.93 > 3981.07 > 1000.00 > 1000.00 > 5011.87 > 5011.87 > 794.33 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 158.49 > 50.12 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 5011.87 > 7943.28 > 6309.57 > 794.33 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 316.23 > 10000.00 > 630.96 $$$$ 103905149 Marvin 03131108150D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 M END > 2916 > 103905149 > 11430448 > PubChem > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 433.85 > 2.6 > 8 > 3 > 138.62 > 0.19 > 5.01 > 25.12 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 199.53 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 3162.28 > 501.19 > 125.89 > 7943.28 > 10000.00 > 7.94 > 6309.57 > 501.19 > 3162.28 > 1584.89 > 794.33 > 3981.07 > 630.96 > 1000.00 > 1995.26 > 5011.87 > 794.33 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 316.23 > 50.12 > 1584.89 > 7943.28 > 5011.87 > 1995.26 > 10000.00 > 10000.00 > 2511.89 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 316.23 > 5011.87 > 7943.28 > 6309.57 > 501.19 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 1584.89 > 7943.28 > 501.19 > 10000.00 > 630.96 $$$$ 103905150 Marvin 03131108150D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 7 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 M END > 2917 > 103905150 > 11362471 > PubChem > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 431.87 > 3.33 > 7 > 3 > 129.39 > 0.13 > 3.98 > 7943.28 > 19.95 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 158.49 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 251.19 > 251.19 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7.94 > 6309.57 > 3981.07 > 7943.28 > 10000.00 > 3162.28 > 1584.89 > 1000.00 > 3981.07 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 630.96 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 251.19 > 63.10 > 1584.89 > 6309.57 > 3981.07 > 1258.93 > 6309.57 > 5011.87 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 794.33 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 199.53 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 501.19 > 1584.89 > 10000.00 > 316.23 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 398.11 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103905151 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 27 31 1 0 0 0 0 15 32 1 0 0 0 0 9 32 2 0 0 0 0 M END > 2918 > 103905151 > 44444843 > PubChem > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 471.92 > 2.63 > 8 > 3 > 134.08 > 0.08 > 3.98 > 7943.28 > 1.26 > 6309.57 > 1258.93 > 3162.28 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1000.00 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 63.10 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 1995.26 > 1995.26 > 10000.00 > 10000.00 > 3162.28 > 1584.89 > 6309.57 > 63.10 > 3981.07 > 5011.87 > 7943.28 > 5011.87 > 1000.00 > 1995.26 > 1584.89 > 1995.26 > 1000.00 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 7943.28 > 6309.57 > 199.53 > 63.10 > 1584.89 > 6309.57 > 10000.00 > 1258.93 > 3162.28 > 5011.87 > 7943.28 > 3162.28 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3162.28 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 125.89 > 3981.07 > 10000.00 > 50.12 > 5011.87 > 158.49 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 3981.07 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103905152 Marvin 03131108150D 31 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 8 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 18 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 16 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 3 0 0 0 0 M END > 2923 > 103905152 > 11397177 > PubChem > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 466.9 > 2.07 > 8 > 3 > 155.32 > 0.08 > 12.59 > 7943.28 > 15.85 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 794.33 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 5011.87 > 158.49 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 25.12 > 6309.57 > 3981.07 > 6309.57 > 10000.00 > 3162.28 > 1584.89 > 2511.89 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 501.19 > 251.19 > 1584.89 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1000.00 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 398.11 > 7943.28 > 10000.00 > 398.11 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103905153 Marvin 03131108150D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 7 26 2 0 0 0 0 26 27 1 0 0 0 0 19 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 17 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 3 0 0 0 0 M END > 2924 > 103905153 > 11784520 > PubChem > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 463.87 > 2.09 > 9 > 4 > 158.85 > 0.05 > 25.12 > 100.00 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 3981.07 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1995.26 > 1000.00 > 7943.28 > 10000.00 > 50.12 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 6309.57 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 251.19 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905154 Marvin 03131108150D 30 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 3 0 0 0 0 15 28 2 0 0 0 0 28 29 1 0 0 0 0 2 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 2925 > 103905154 > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 429.86 > 3.12 > 7 > 3 > 137.22 > 0.04 > 100.00 > 3162.28 > 1000.00 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 794.33 > 6309.57 > 1258.93 > 1995.26 > 1584.89 > 1584.89 > 5011.87 > 2511.89 > 10000.00 > 6309.57 > 2511.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 63.10 > 10000.00 > 1258.93 > 5011.87 > 2511.89 > 10000.00 > 1995.26 > 1995.26 > 3162.28 > 1584.89 > 7943.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 2511.89 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 501.19 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 398.11 > 1584.89 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905155 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 3 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 2926 > 103905155 > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 371.82 > 3.6 > 5 > 2 > 99.93 > 0.01 > 10.00 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 100.00 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905156 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 22 27 1 0 0 0 0 16 27 2 0 0 0 0 M END > 2927 > 103905156 > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 391.77 > 1.04 > 8 > 4 > 149.62 > 0.05 > 6.31 > 158.49 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 501.19 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 794.33 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905157 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 3 0 0 0 0 M END > 2928 > 103905157 > 23646814 > PubChem > 138 > 15 > O=C1Nc2cncc(OCCCCCOc3ccccc3N1)n2 > 400.86 > 2.71 > 6 > 2 > 103.17 > 0.04 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 3162.28 > 10000.00 > 794.33 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 3162.28 > 10000.00 $$$$ 103905158 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 6 21 1 0 0 0 0 2 21 2 0 0 0 0 M END > 2930 > 103905158 > 139 > 2 > N(c1ccccn1)c2ccnc(n2)c3ccccc3 > 276.34 > 3.28 > 4 > 1 > 50.7 > 0.17 > 251.19 > 3981.07 > 316.23 > 3162.28 > 1584.89 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 398.11 > 316.23 > 501.19 > 3162.28 > 2511.89 > 5011.87 > 1584.89 > 1258.93 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3162.28 > 2511.89 > 501.19 > 3981.07 > 501.19 > 3162.28 > 3981.07 > 3162.28 > 3162.28 > 501.19 > 2511.89 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 63.10 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 398.11 > 1000.00 > 3981.07 > 630.96 $$$$ 103905159 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 25 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 2 0 0 0 0 20 31 1 0 0 0 0 14 31 2 0 0 0 0 12 32 2 0 0 0 0 32 33 1 0 0 0 0 9 33 2 0 0 0 0 M END > 2933 > 103905159 > 140 > 8 > C1CN(CCN1)c2ccc(Nc3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2 > 439.52 > 2.93 > 8 > 3 > 108.79 > 0.55 > 79.43 > 3981.07 > 1584.89 > 1258.93 > 19.95 > 3981.07 > 1995.26 > 1995.26 > 251.19 > 25.12 > 25.12 > 100.00 > 398.11 > 3981.07 > 794.33 > 1584.89 > 100.00 > 3162.28 > 199.53 > 2511.89 > 12.59 > 79.43 > 79.43 > 630.96 > 630.96 > 398.11 > 2511.89 > 630.96 > 3981.07 > 1995.26 > 794.33 > 316.23 > 3162.28 > 3981.07 > 3162.28 > 251.19 > 1995.26 > 3981.07 > 125.89 > 794.33 > 630.96 > 2511.89 > 3162.28 > 251.19 > 12.59 > 3981.07 > 100.00 > 100.00 > 100.00 > 3162.28 > 100.00 > 19.95 > 2511.89 > 199.53 > 6309.57 > 2511.89 > 7943.28 > 398.11 > 100.00 > 3981.07 $$$$ 103905160 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 25 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 2 0 0 0 0 20 31 1 0 0 0 0 14 31 2 0 0 0 0 12 32 2 0 0 0 0 32 33 1 0 0 0 0 9 33 2 0 0 0 0 M END > 2934 > 103905160 > 140 > 8 > C1CN(CCN1)c2ccc(Nc3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2 > 439.52 > 2.93 > 8 > 3 > 108.79 > 0.48 > 79.43 > 3981.07 > 1584.89 > 251.19 > 15.85 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 15.85 > 12.59 > 79.43 > 316.23 > 3981.07 > 501.19 > 3981.07 > 79.43 > 3162.28 > 125.89 > 5011.87 > 7.94 > 50.12 > 251.19 > 1584.89 > 794.33 > 630.96 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 794.33 > 1995.26 > 3162.28 > 3981.07 > 3162.28 > 398.11 > 2511.89 > 5011.87 > 158.49 > 1258.93 > 1995.26 > 2511.89 > 3162.28 > 251.19 > 10.00 > 3981.07 > 251.19 > 125.89 > 100.00 > 3162.28 > 1584.89 > 15.85 > 2511.89 > 2.51 > 125.89 > 630.96 > 2511.89 > 7943.28 > 251.19 > 398.11 > 3981.07 $$$$ 103905161 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 2 0 0 0 0 19 30 1 0 0 0 0 14 30 2 0 0 0 0 12 31 2 0 0 0 0 31 32 1 0 0 0 0 9 32 2 0 0 0 0 M END > 2937 > 103905161 > 140 > 8 > C1CN(CCN1)c2ccc(Nc3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2 > 428.53 > 3.54 > 7 > 3 > 85 > 1 > 15.85 > 39.81 $$$$ 103905162 Marvin 03131108150D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 2 0 0 0 0 27 28 1 0 0 0 0 20 28 2 0 0 0 0 18 29 1 0 0 0 0 14 29 2 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 12 34 2 0 0 0 0 34 35 1 0 0 0 0 9 35 2 0 0 0 0 M END > 2938 > 103905162 > 140 > 8 > C1CN(CCN1)c2ccc(Nc3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2 > 482.5 > 3.99 > 7 > 3 > 85 > 1 > 7.94 > 15.85 $$$$ 103905163 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 11 23 2 0 0 0 0 7 24 1 0 0 0 0 24 25 3 0 0 0 0 M END > 2945 > 103905163 > 141 > 25 > C(N1CCOCC1)c2ccc(nc2)c3c[nH]c4ccccc34 > 334.37 > 2.44 > 5 > 2 > 85.17 > 0.02 > 1000.00 > 3981.07 > 1584.89 > 7943.28 > 5011.87 > 2511.89 > 5011.87 > 3981.07 > 3162.28 > 1000.00 > 3981.07 > 2511.89 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 100.00 > 2511.89 > 3162.28 > 1995.26 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 1995.26 > 5011.87 > 2511.89 > 3162.28 > 5011.87 > 2511.89 > 2511.89 > 6309.57 > 2511.89 > 7943.28 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 5011.87 > 10000.00 > 1258.93 > 1000.00 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 5011.87 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 7943.28 > 1584.89 > 3981.07 > 5011.87 > 2511.89 > 6309.57 > 398.11 > 3981.07 > 3981.07 $$$$ 103905164 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 3 0 0 0 0 10 25 1 0 0 0 0 2 25 1 0 0 0 0 7 25 2 0 0 0 0 M END > 2970 > 103905164 > 143 > 1 > c1ccc(cc1)c2cccc(c2)c3n[nH]c4ncccc34 > 326.35 > 4.65 > 4 > 2 > 85.59 > 0 > 3162.28 > 5011.87 $$$$ 103905165 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 3 24 1 0 0 0 0 17 24 2 0 0 0 0 M END > 2971 > 103905165 > 144 > 2 > N=C1Nc2ccccc2N1CC(=O)c3ccccc3 > 341.83 > 4.37 > 2 > 1 > 47.4 > 0 > 1584.89 > 2511.89 > 2511.89 $$$$ 103905166 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 3 24 1 0 0 0 0 17 24 2 0 0 0 0 M END > 2972 > 103905166 > 144 > 2 > N=C1Nc2ccccc2N1CC(=O)c3ccccc3 > 386.29 > 4.45 > 2 > 1 > 47.4 > 0 > 2511.89 > 1995.26 $$$$ 103905167 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 2973 > 103905167 > 11715766 > PubChem > 145 > 1 > O=C1NCCc2[nH]c(cc12)c3ccncc3 > 213.24 > 0.87 > 2 > 2 > 57.78 > 0.28 > 2511.89 > 10.00 > 10.00 > 6309.57 > 251.19 > 2511.89 > 31.62 > 63.10 > 19.95 > 10.00 > 3981.07 > 1584.89 > 3162.28 > 5011.87 > 3162.28 > 63.10 > 39.81 > 1995.26 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 3162.28 > 794.33 > 1995.26 > 3162.28 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 6309.57 > 2511.89 > 3981.07 > 1995.26 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 1258.93 > 1995.26 > 794.33 > 39.81 > 630.96 > 5011.87 > 2511.89 > 100.00 > 1995.26 > 5011.87 > 1584.89 > 2511.89 > 3162.28 > 2511.89 > 3.98 > 2511.89 > 1584.89 > 3162.28 > 794.33 > 1584.89 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 501.19 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 794.33 > 2511.89 > 1995.26 > 50.12 > 5011.87 > 5011.87 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 6309.57 > 1584.89 > 3162.28 > 5011.87 > 2.51 > 316.23 > 1000.00 > 251.19 > 63.10 > 158.49 > 199.53 > 79.43 > 7943.28 > 2511.89 > 501.19 > 398.11 > 1258.93 > 3981.07 > 5011.87 > 5.01 > 630.96 > 6309.57 > 630.96 > 1000.00 > 1995.26 > 1995.26 > 63.10 > 1584.89 > 1584.89 > 630.96 > 3162.28 > 50.12 > 630.96 > 1000.00 > 794.33 > 10000.00 > 3981.07 > 1995.26 > 1995.26 > 501.19 > 1584.89 > 6309.57 > 5011.87 > 50.12 > 10000.00 > 199.53 > 3162.28 > 3981.07 > 31.62 > 79.43 > 10000.00 > 7943.28 > 7943.28 > 1000.00 > 1995.26 > 19.95 > 79.43 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 3162.28 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 251.19 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 199.53 > 1584.89 > 3981.07 > 1000.00 $$$$ 103905168 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 9 17 1 0 0 0 0 2 17 1 0 0 0 0 5 17 2 0 0 0 0 M END > 2974 > 103905168 > 146 > 1 > N(c1ccccc1)c2ncnc3sccc23 > 261.73 > 3.23 > 3 > 1 > 37.81 > 0.02 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 2511.89 > 1584.89 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 316.23 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 19.95 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905169 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 18 27 2 0 0 0 0 22 27 1 0 0 0 0 13 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 8 33 1 0 0 0 0 28 33 2 0 0 0 0 M END > 2976 > 103905169 > 25100740 > PubChem > 147 > 19 > C(COc1cccc2ccccc12)Cn3cc(Nc4ccccc4)c5c(cccc35)c6ccccc6 > 435.51 > 6.86 > 3 > 1 > 51.46 > 0.06 > 7943.28 > 7943.28 > 5011.87 > 1258.93 > 6309.57 > 5011.87 > 7943.28 > 2511.89 > 7943.28 > 1584.89 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 3162.28 > 3981.07 > 3981.07 > 7943.28 > 3981.07 > 10000.00 > 5011.87 > 1584.89 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 3162.28 > 2511.89 > 2511.89 > 2511.89 > 501.19 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 1000.00 > 2511.89 > 10000.00 > 7943.28 > 794.33 > 1995.26 > 1584.89 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 7943.28 > 6309.57 > 1584.89 > 5011.87 > 6309.57 > 10000.00 > 5011.87 > 6309.57 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 1584.89 > 630.96 > 630.96 > 251.19 > 6309.57 > 1995.26 > 7943.28 > 1000.00 > 1258.93 > 10000.00 $$$$ 103905170 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 27 28 1 0 0 0 0 14 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 8 32 1 0 0 0 0 2 32 2 0 0 0 0 M END > 2978 > 103905170 > 147 > 19 > C(COc1cccc2ccccc12)Cn3cc(Nc4ccccc4)c5c(cccc35)c6ccccc6 > 427.53 > 7.85 > 3 > 2 > 62.32 > 0.06 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 1995.26 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 1995.26 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 7943.28 > 10000.00 > 3162.28 > 1995.26 > 7943.28 > 1258.93 > 5011.87 > 6309.57 > 5011.87 > 10000.00 > 794.33 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 3162.28 > 1995.26 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 7943.28 > 6309.57 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 501.19 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 2511.89 > 1995.26 > 199.53 > 398.11 > 6309.57 > 2511.89 > 7943.28 > 2511.89 > 10000.00 $$$$ 103905171 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 19 28 2 0 0 0 0 23 28 1 0 0 0 0 14 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 9 31 1 0 0 0 0 13 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 2983 > 103905171 > 147 > 19 > C(COc1cccc2ccccc12)Cn3cc(Nc4ccccc4)c5c(cccc35)c6ccccc6 > 453.53 > 5.89 > 4 > 2 > 80.14 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 10000.00 > 1258.93 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 630.96 > 6309.57 > 3981.07 > 7943.28 > 2511.89 > 10000.00 $$$$ 103905172 Marvin 03131108150D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 10 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 9 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 2 29 1 0 0 0 0 M END > 2984 > 103905172 > 147 > 19 > C(COc1cccc2ccccc12)Cn3cc(Nc4ccccc4)c5c(cccc35)c6ccccc6 > 432.34 > 7.56 > 3 > 2 > 62.32 > 0.03 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 1000.00 > 7943.28 > 1995.26 > 10000.00 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 5011.87 > 10000.00 > 3162.28 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 316.23 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 2511.89 > 1995.26 > 1995.26 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 630.96 > 2511.89 > 10000.00 > 7943.28 > 1584.89 > 2511.89 > 3981.07 > 5011.87 > 7943.28 > 3162.28 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 1995.26 > 7943.28 > 10000.00 $$$$ 103905173 Marvin 03131108150D 43 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 19 28 2 0 0 0 0 23 28 1 0 0 0 0 14 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 9 31 1 0 0 0 0 13 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > 2988 > 103905173 > 147 > 19 > C(COc1cccc2ccccc12)Cn3cc(Nc4ccccc4)c5c(cccc35)c6ccccc6 > 600.15 > 6.45 > 5 > 3 > 98.6 > 0.04 > 7943.28 > 2511.89 > 5011.87 > 398.11 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 3162.28 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 1995.26 > 794.33 > 3162.28 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 630.96 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 1995.26 > 1995.26 > 3162.28 > 7943.28 > 1000.00 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 2511.89 > 2511.89 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 1000.00 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 3981.07 > 1995.26 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905174 Marvin 03131108150D 45 49 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 18 27 2 0 0 0 0 22 27 1 0 0 0 0 13 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 8 30 1 0 0 0 0 12 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 4 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > 2989 > 103905174 > 147 > 19 > C(COc1cccc2ccccc12)Cn3cc(Nc4ccccc4)c5c(cccc35)c6ccccc6 > 609.71 > 2.94 > 7 > 4 > 135.9 > 0 > 3981.07 > 3981.07 > 2511.89 > 5011.87 $$$$ 103905175 Marvin 03131108150D 40 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 14 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 31 40 2 0 0 0 0 35 40 1 0 0 0 0 M END > 2990 > 103905175 > 25101956 > PubChem > 147 > 19 > C(COc1cccc2ccccc12)Cn3cc(Nc4ccccc4)c5c(cccc35)c6ccccc6 > 526.62 > 8.41 > 4 > 2 > 63.49 > 0 > 1995.26 > 3981.07 > 3981.07 > 10000.00 > 2511.89 > 1995.26 > 3162.28 > 7943.28 > 1258.93 > 1258.93 > 5011.87 > 1584.89 > 5011.87 > 3162.28 > 3981.07 > 1584.89 > 2511.89 > 5011.87 > 1584.89 > 1000.00 $$$$ 103905176 Marvin 03131108150D 41 46 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 21 26 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 37 38 1 0 0 0 0 31 39 1 0 0 0 0 7 39 1 0 0 0 0 27 39 2 0 0 0 0 5 40 2 0 0 0 0 40 41 1 0 0 0 0 2 41 2 0 0 0 0 M END > 2993 > 103905176 > 147 > 19 > C(COc1cccc2ccccc12)Cn3cc(Nc4ccccc4)c5c(cccc35)c6ccccc6 > 540.65 > 8.89 > 4 > 2 > 63.49 > 0 > 3981.07 > 2511.89 > 3162.28 > 3981.07 > 3162.28 > 6309.57 > 6309.57 > 1995.26 > 1995.26 > 1258.93 $$$$ 103905177 Marvin 03131108150D 23 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 8 15 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 16 23 2 0 0 0 0 M END > 2994 > 103905177 > MFCD00025182 > ACD > 148 > 2 > C(c1ccccc1)c2ccccc2 > 316.35 > 1.92 > 6 > 5 > 129.8 > 0.11 > 1995.26 > 1995.26 > 794.33 > 79.43 > 1995.26 > 1258.93 > 1995.26 > 2511.89 > 1000.00 > 1258.93 > 1000.00 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 1258.93 > 1995.26 > 1258.93 > 3162.28 > 199.53 > 1258.93 > 1258.93 > 1584.89 > 1258.93 > 1258.93 > 2511.89 > 630.96 > 1995.26 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1258.93 > 794.33 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 794.33 > 3162.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 794.33 > 1995.26 > 1584.89 > 794.33 > 1258.93 > 1258.93 > 1584.89 > 3162.28 > 630.96 > 1995.26 > 1584.89 > 1258.93 > 1995.26 > 1995.26 $$$$ 103905178 Marvin 03131108150D 16 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 12 2 0 0 0 0 6 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 M END > 2995 > 103905178 > MFCD00003992 > ACD > 148 > 2 > C(c1ccccc1)c2ccccc2 > 239.25 > 1.08 > 5 > 3 > 100.62 > 1 > 251.19 > 79.43 $$$$ 103905179 Marvin 03131108150D 21 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 4 12 2 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 13 21 2 0 0 0 0 M END > 2996 > 103905179 > 5181561 > PubChem > 149 > 1 > C(c1ccccc1)c2ccccc2 > 637.87 > 6.43 > 2 > 2 > 40.46 > 0.09 > 3981.07 > 3981.07 > 1584.89 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 501.19 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 794.33 > 6309.57 > 2511.89 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 1000.00 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 1995.26 > 3981.07 > 3162.28 > 5011.87 > 398.11 > 1584.89 > 3981.07 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 15.85 > 3981.07 > 158.49 > 158.49 > 1584.89 > 6309.57 > 3162.28 > 1258.93 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905180 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 M END > 2997 > 103905180 > 150 > 1 > c1ccc(cc1)c2n[nH]cc2c3ccncn3 > 254.26 > 2.8 > 3 > 0 > 43.6 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 1584.89 > 1258.93 > 3162.28 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3981.07 > 3162.28 > 2511.89 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 125.89 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 $$$$ 103905181 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 10 20 1 0 0 0 0 14 20 2 0 0 0 0 M END > 2999 > 103905181 > 152 > 3 > O=C1Nc2ccccc2N1c3ccccc3 > 355.57 > 3.4 > 3 > 3 > 72.8 > 0 > 6309.57 > 5011.87 > 3162.28 > 7943.28 $$$$ 103905182 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 6 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 3002 > 103905182 > 24755603 > PubChem > 153 > 12 > c1ccc(cc1)c2cc3nccnc3[nH]2 > 281.35 > 3.18 > 3 > 2 > 61.8 > 0.15 > 3981.07 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 1584.89 > 5011.87 > 3162.28 > 3981.07 > 2511.89 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 2511.89 > 1995.26 > 1995.26 > 3162.28 > 630.96 > 3162.28 > 1995.26 > 1258.93 > 630.96 > 2511.89 > 3162.28 > 3981.07 > 316.23 > 398.11 > 3981.07 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 2511.89 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 2511.89 > 2511.89 > 1584.89 > 316.23 > 10000.00 > 5011.87 > 1584.89 > 794.33 > 3981.07 > 3162.28 > 2511.89 > 3162.28 > 3162.28 > 199.53 > 7943.28 > 50.12 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 794.33 > 2511.89 > 1584.89 > 316.23 > 1258.93 > 7943.28 > 10000.00 > 630.96 > 1584.89 > 3162.28 > 501.19 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 199.53 > 251.19 > 398.11 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 125.89 > 5011.87 > 7943.28 > 501.19 > 10000.00 > 6309.57 > 125.89 > 1258.93 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 251.19 > 1258.93 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 251.19 > 1995.26 > 10000.00 > 1584.89 > 1995.26 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 2511.89 > 3981.07 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 2511.89 > 7943.28 > 2511.89 > 1258.93 > 316.23 > 39.81 $$$$ 103905183 Marvin 03131108150D 33 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 30 31 1 0 0 0 0 22 31 1 0 0 0 0 14 32 2 0 0 0 0 32 33 1 0 0 0 0 11 33 2 0 0 0 0 M END > 3014 > 103905183 > 154 > 2 > S(c1ccc(cc1)c2nc3ccccc3[nH]2)c4ccc(cc4)c5nc6ccccc6[nH]5 > 450.51 > 6.35 > 5 > 4 > 97.82 > 0.13 > 3981.07 > 3162.28 > 794.33 > 3981.07 > 3981.07 > 5011.87 > 1000.00 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 316.23 > 501.19 > 398.11 > 3162.28 > 1584.89 > 794.33 > 5011.87 > 3981.07 > 2511.89 > 3981.07 > 3981.07 > 794.33 > 3981.07 > 3162.28 > 3981.07 > 1995.26 > 6309.57 > 3162.28 > 1584.89 > 1258.93 > 1000.00 > 6309.57 > 3162.28 > 1258.93 > 2511.89 > 2511.89 > 1258.93 > 3162.28 > 316.23 > 100000.00 > 6309.57 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 3981.07 $$$$ 103905184 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 10 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 3015 > 103905184 > 10592750 > PubChem > 154 > 2 > S(c1ccc(cc1)c2nc3ccccc3[nH]2)c4ccc(cc4)c5nc6ccccc6[nH]5 > 333.33 > 4.66 > 2 > 1 > 41.57 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 630.96 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 630.96 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 630.96 > 3162.28 > 501.19 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 630.96 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 63.10 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905185 Marvin 03131108150D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 M END > 3016 > 103905185 > 11846125 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 375.4 > 0.61 > 7 > 3 > 161.19 > 0.06 > 3981.07 > 7943.28 > 3981.07 > 630.96 > 3981.07 > 1258.93 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 1995.26 > 794.33 > 3981.07 > 3981.07 > 3981.07 > 1000.00 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 5011.87 > 10000.00 > 2511.89 > 2511.89 > 3162.28 > 3162.28 > 5011.87 > 3.98 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 3162.28 > 6309.57 > 10000.00 > 3981.07 > 794.33 > 2511.89 > 3162.28 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 2511.89 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 1995.26 > 6309.57 > 2511.89 > 0.79 > 5011.87 > 3981.07 > 158.49 > 3162.28 > 3981.07 > 2511.89 > 1000.00 > 1584.89 > 10000.00 > 1258.93 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 199.53 > 5011.87 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 794.33 > 1995.26 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 3981.07 > 10000.00 > 2511.89 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 3162.28 > 10000.00 > 630.96 > 3981.07 > 3981.07 $$$$ 103905186 Marvin 03131108150D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 3017 > 103905186 > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 297.31 > 0.75 > 6 > 2 > 113.92 > 0.03 > 7943.28 > 1584.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 7.94 > 39.81 > 10000.00 > 2511.89 > 3981.07 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 1995.26 > 3981.07 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905187 Marvin 03131108150D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 M END > 3018 > 103905187 > 44611456 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 375.4 > 0.61 > 7 > 3 > 161.19 > 0.05 > 7943.28 > 199.53 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3.16 > 6.31 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 630.96 > 3981.07 > 7943.28 > 7943.28 > 1258.93 > 1995.26 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905188 Marvin 03131108150D 19 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 M END > 3019 > 103905188 > 11658882 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 252.27 > 1.42 > 4 > 2 > 91.79 > 0.01 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 3981.07 > 501.19 > 1995.26 > 10000.00 > 10000.00 > 6309.57 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1000.00 > 1000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 5011.87 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 1000.00 > 10000.00 $$$$ 103905189 Marvin 03131108150D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 11 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 4 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 3 0 0 0 0 M END > 3020 > 103905189 > 11624601 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 356.38 > 2.01 > 7 > 2 > 119.49 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 2.00 > 3.98 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 10000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 794.33 > 5011.87 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 3162.28 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 630.96 $$$$ 103905190 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 2 0 0 0 0 M END > 3021 > 103905190 > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 302.33 > 2.33 > 4 > 2 > 91.79 > 0.03 > 7943.28 > 7943.28 > 6309.57 > 1258.93 > 1995.26 > 7943.28 > 1258.93 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 501.19 > 10000.00 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 5011.87 > 100000.00 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905191 Marvin 03131108150D 26 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 M END > 3022 > 103905191 > 11846124 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 374.41 > 1.43 > 7 > 2 > 135.16 > 0.04 > 3981.07 > 7943.28 > 5011.87 > 630.96 > 3981.07 > 1258.93 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 1995.26 > 794.33 > 3981.07 > 6309.57 > 5011.87 > 1000.00 > 3162.28 > 1995.26 > 3981.07 > 3981.07 > 3981.07 > 10000.00 > 2511.89 > 2511.89 > 3162.28 > 6309.57 > 6309.57 > 3.98 > 12.59 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 3162.28 > 6309.57 > 3981.07 > 5011.87 > 3162.28 > 2511.89 > 2511.89 > 5011.87 > 3162.28 > 5011.87 > 3981.07 > 6309.57 > 3162.28 > 5011.87 > 3162.28 > 3162.28 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3162.28 > 3162.28 > 5011.87 > 6309.57 > 2511.89 > 2.51 > 5011.87 > 5011.87 > 1995.26 > 3162.28 > 3981.07 > 5011.87 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 6309.57 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 630.96 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 3162.28 > 10000.00 > 630.96 > 3981.07 > 3981.07 $$$$ 103905192 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 M END > 3023 > 103905192 > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 258.3 > 1.08 > 4 > 2 > 91.79 > 0.03 > 7943.28 > 2511.89 > 1258.93 > 1995.26 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 79.43 > 501.19 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103905193 Marvin 03131108150D 30 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 11 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 4 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 3 0 0 0 0 M END > 3024 > 103905193 > 11539329 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 434.47 > 1.53 > 9 > 2 > 153.63 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3.16 > 6.31 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905194 Marvin 03131108150D 16 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 M END > 3025 > 103905194 > 11715520 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 220.23 > 0.34 > 5 > 2 > 101.03 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 5011.87 > 5011.87 > 199.53 > 398.11 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 10000.00 $$$$ 103905195 Marvin 03131108150D 17 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 M END > 3026 > 103905195 > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 234.25 > 0.87 > 5 > 2 > 101.03 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 251.19 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103905196 Marvin 03131108150D 31 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 15 27 2 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 M END > 3027 > 103905196 > 11640926 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 448.49 > 1.91 > 9 > 2 > 153.63 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3.16 > 3.16 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 3981.07 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905197 Marvin 03131108150D 29 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 11 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 4 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 3028 > 103905197 > 11590363 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 443.9 > 2.32 > 8 > 2 > 129.84 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3.98 > 10.00 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905198 Marvin 03131108150D 18 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 3 0 0 0 0 M END > 3029 > 103905198 > 11601246 > PubChem > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 248.28 > 1.47 > 5 > 2 > 101.03 > 0 > 1258.93 > 7943.28 $$$$ 103905199 Marvin 03131108150D 18 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 3 0 0 0 0 M END > 3030 > 103905199 > 155 > 15 > O=C(Cc1ccccc1)Nc2ccccn2 > 248.28 > 1.19 > 5 > 2 > 101.03 > 0 > 1584.89 > 6309.57 $$$$ 103905200 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 9 18 1 0 0 0 0 2 18 1 0 0 0 0 5 18 1 0 0 0 0 M END > 3032 > 103905200 > 156 > 6 > c1ccc(cc1)c2ccc3nncn3c2 > 236.27 > 2.9 > 3 > 1 > 56.21 > 0 > 3981.07 > 6309.57 > 12589.25 > 79432.82 > 100000.00 > 7943.28 > 31622.78 > 10000.00 > 12589.25 > 63095.73 > 25118.86 > 79432.82 > 12589.25 > 12589.25 > 15848.93 > 6309.57 > 10000.00 > 6309.57 > 50118.72 > 100000.00 > 50118.72 > 100000.00 > 31622.78 > 1995.26 > 100000.00 > 63095.73 > 100000.00 > 39810.72 $$$$ 103905201 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 11 1 0 0 0 0 M END > 3035 > 103905201 > 324449 > PubChem > 156 > 6 > c1ccc(cc1)c2ccc3nncn3c2 > 168.58 > 1.27 > 3 > 1 > 56.21 > 0 > 63095.73 > 79432.82 > 63095.73 > 50118.72 > 63095.73 > 100000.00 > 100000.00 > 50118.72 > 63095.73 $$$$ 103905202 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 9 18 2 0 0 0 0 M END > 3036 > 103905202 > 156 > 6 > c1ccc(cc1)c2ccc3nncn3c2 > 242.25 > 2.61 > 3 > 1 > 56.21 > 0.01 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3981.07 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 15.85 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905203 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 9 14 1 0 0 0 0 M END > 3037 > 103905203 > 157 > 3 > C(Sc1nnc2ccc3ccccc3n12)c4cn5ccccc5n4 > 191.19 > 0.65 > 4 > 1 > 69.62 > 0 > 63095.73 > 19952.62 > 39810.72 > 63095.73 > 79432.82 > 6309.57 > 50118.72 > 39810.72 > 19952.62 > 39810.72 > 79432.82 > 25118.86 > 2511.89 > 10000.00 > 31622.78 > 50118.72 > 12589.25 > 7943.28 > 31622.78 > 63095.73 > 79432.82 > 79432.82 > 10000.00 > 50118.72 > 100000.00 > 79432.82 > 63095.73 > 39810.72 > 63095.73 > 15848.93 > 63095.73 > 100000.00 > 25118.86 > 3981.07 > 79432.82 > 25118.86 > 100000.00 > 39810.72 > 100000.00 > 50118.72 $$$$ 103905204 Marvin 03131108150D 25 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 10 18 1 0 0 0 0 7 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 3038 > 103905204 > MFCD02073505 > ACD > 157 > 3 > C(Sc1nnc2ccc3ccccc3n12)c4cn5ccccc5n4 > 345.42 > 4.05 > 4 > 0 > 47.48 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 501.19 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 630.96 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 1995.26 > 1995.26 > 1584.89 > 10000.00 > 1995.26 > 7943.28 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 79.43 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 398.11 > 2511.89 > 1995.26 > 5011.87 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 501.19 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905205 Marvin 03131108150D 17 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 3040 > 103905205 > MFCD00624001 > ACD > 158 > 7 > O=C1NC(=Nc2ccccc2)SC1=Cc3ccccc3 > 267.32 > 2.58 > 5 > 2 > 58.56 > 0.13 > 7943.28 > 125.89 > 2511.89 > 6309.57 > 39.81 > 6.31 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1995.26 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 39.81 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 5011.87 > 3162.28 > 1584.89 > 6309.57 > 1995.26 > 25.12 > 3162.28 > 1584.89 > 3981.07 > 1995.26 > 7.94 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 25.12 > 2511.89 > 1995.26 > 7943.28 > 3162.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 2511.89 > 5011.87 > 10000.00 > 100.00 > 7943.28 > 1584.89 > 19.95 > 630.96 > 1258.93 > 100.00 > 3162.28 > 10000.00 > 7943.28 > 5011.87 > 398.11 > 1258.93 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 3981.07 > 1995.26 > 251.19 > 1584.89 > 1584.89 > 3981.07 > 10.00 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 125.89 > 1584.89 > 10000.00 > 2511.89 > 1584.89 > 10000.00 > 316.23 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905206 Marvin 03131108150D 21 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 5 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 3 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 3041 > 103905206 > MFCD01190942 > ACD > 158 > 7 > O=C1NC(=Nc2ccccc2)SC1=Cc3ccccc3 > 281.27 > 1.53 > 6 > 3 > 131.74 > 0.11 > 7943.28 > 2511.89 > 158.49 > 251.19 > 5011.87 > 398.11 > 2511.89 > 630.96 > 1584.89 > 1258.93 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 251.19 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 398.11 > 794.33 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 794.33 > 7943.28 > 10000.00 > 1258.93 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 3981.07 > 2511.89 > 5011.87 > 630.96 > 5.01 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1000.00 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 2511.89 > 630.96 $$$$ 103905207 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 4 18 2 0 0 0 0 M END > 3042 > 103905207 > MFCD00640699 > ACD > 158 > 7 > O=C1NC(=Nc2ccccc2)SC1=Cc3ccccc3 > 264.3 > 2.09 > 5 > 3 > 82.41 > 0.17 > 3981.07 > 630.96 > 630.96 > 398.11 > 398.11 > 2511.89 > 1995.26 > 251.19 > 31.62 > 15.85 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 501.19 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 398.11 > 3162.28 > 1258.93 > 2511.89 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 19.95 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 63.10 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905208 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 3043 > 103905208 > MFCD00652157 > ACD > 158 > 7 > O=C1NC(=Nc2ccccc2)SC1=Cc3ccccc3 > 326.37 > 3.52 > 5 > 2 > 70.92 > 0.14 > 1584.89 > 7943.28 > 199.53 > 2511.89 > 5011.87 > 25.12 > 19.95 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2511.89 > 3162.28 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 1258.93 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 125.89 > 1584.89 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 1258.93 > 7943.28 > 3162.28 > 3981.07 > 1584.89 > 7943.28 > 1584.89 > 1995.26 > 25.12 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 50.12 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 251.19 > 2511.89 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 1000.00 > 1995.26 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 10000.00 > 50.12 > 7943.28 > 1584.89 > 2511.89 > 398.11 > 3981.07 > 158.49 > 794.33 > 5011.87 > 7943.28 > 3162.28 > 125.89 > 6309.57 > 3981.07 > 316.23 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 1995.26 > 3162.28 > 1995.26 > 630.96 > 1258.93 > 794.33 > 6309.57 > 19.95 > 158.49 > 1258.93 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1258.93 > 2511.89 > 1584.89 > 10000.00 > 2511.89 > 2511.89 > 10000.00 > 1258.93 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 398.11 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905209 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 3044 > 103905209 > MFCD01309265 > ACD > 158 > 7 > O=C1NC(=Nc2ccccc2)SC1=Cc3ccccc3 > 326.37 > 3.52 > 5 > 2 > 70.92 > 0.11 > 7943.28 > 501.19 > 1584.89 > 6309.57 > 15.85 > 25.12 > 5011.87 > 398.11 > 794.33 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1000.00 > 3162.28 > 3162.28 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 158.49 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 6309.57 > 7943.28 > 3162.28 > 3162.28 > 10000.00 > 1995.26 > 31.62 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 1995.26 > 158.49 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 199.53 > 1584.89 > 1995.26 > 1258.93 > 158.49 > 2511.89 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1995.26 > 10000.00 > 79.43 > 7943.28 > 3162.28 > 2511.89 > 630.96 > 2511.89 > 1584.89 > 1995.26 > 5011.87 > 7943.28 > 7943.28 > 1584.89 > 6309.57 > 3981.07 > 794.33 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 1995.26 > 1995.26 > 501.19 > 1584.89 > 1000.00 > 6309.57 > 31.62 > 630.96 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 2511.89 > 1584.89 > 10000.00 > 3981.07 > 1000.00 > 10000.00 > 1995.26 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905210 Marvin 03131108150D 17 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 3045 > 103905210 > MFCD00442777 > ACD > 158 > 7 > O=C1NC(=Nc2ccccc2)SC1=Cc3ccccc3 > 251.26 > 1.68 > 5 > 2 > 75.63 > 0.09 > 7943.28 > 251.19 > 2511.89 > 6309.57 > 125.89 > 31.62 > 5011.87 > 398.11 > 2511.89 > 794.33 > 5011.87 > 3981.07 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 2511.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 158.49 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 100.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 39.81 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 125.89 > 2511.89 > 1995.26 > 7943.28 > 3981.07 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 251.19 > 7943.28 > 1584.89 > 1995.26 > 3162.28 > 630.96 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 501.19 > 3162.28 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 3.98 > 100.00 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 6309.57 > 1995.26 > 10000.00 > 1584.89 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905211 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 3046 > 103905211 > MFCD00389880 > ACD > 158 > 7 > O=C1NC(=Nc2ccccc2)SC1=Cc3ccccc3 > 340.4 > 3.75 > 5 > 1 > 59.92 > 0 > 6309.57 > 10000.00 > 3981.07 > 10000.00 > 1584.89 > 10000.00 > 10000.00 > 10000.00 > 1000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 6309.57 > 10000.00 > 10000.00 > 6309.57 > 10000.00 > 10000.00 > 10000.00 > 10000.00 $$$$ 103905212 Marvin 03131108150D 18 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 M END > 3047 > 103905212 > 159 > 1 > c1cc2cc(cnc2[nH]1)c3ccc4cn[nH]c4c3 > 234.26 > 2.33 > 2 > 2 > 57.36 > 0.25 > 3981.07 > 1258.93 > 2511.89 > 6309.57 > 1258.93 > 199.53 > 1258.93 > 316.23 > 316.23 > 316.23 > 5011.87 > 1995.26 > 158.49 > 1000.00 > 251.19 > 2511.89 > 6309.57 > 125.89 > 158.49 > 794.33 > 1584.89 > 10000.00 > 100.00 > 501.19 > 316.23 > 5011.87 > 1995.26 > 1584.89 > 7943.28 > 630.96 > 1584.89 > 1584.89 > 501.19 > 316.23 > 1584.89 > 125.89 > 1584.89 > 6309.57 > 1995.26 > 79.43 > 3162.28 > 100000.00 > 1258.93 > 7943.28 > 501.19 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 2511.89 > 1995.26 > 501.19 > 1584.89 > 158.49 > 1258.93 > 398.11 > 5011.87 > 2511.89 > 3162.28 > 6309.57 > 1258.93 > 1258.93 > 1584.89 > 6309.57 > 2511.89 > 3981.07 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 251.19 > 6309.57 > 3981.07 > 3162.28 > 1995.26 > 7943.28 > 7943.28 > 1258.93 > 1995.26 > 3981.07 > 1000.00 > 31.62 > 1584.89 > 1584.89 > 316.23 > 1584.89 > 1258.93 > 630.96 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 794.33 > 10000.00 > 794.33 > 3162.28 > 3981.07 > 2511.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 630.96 > 1995.26 > 1258.93 > 1584.89 > 199.53 > 7943.28 > 1584.89 > 31.62 > 3981.07 > 1258.93 > 1258.93 > 2511.89 > 50.12 $$$$ 103905213 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 13 23 1 0 0 0 0 17 23 2 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 3 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 3048 > 103905213 > 23536094 > PubChem > 160 > 15 > C1CCC(CC1)c2cc(Nc3ccnc(Nc4ccccc4)n3)on2 > 407.47 > 3.99 > 8 > 1 > 81.63 > 0.15 > 1995.26 > 3981.07 > 1995.26 > 1258.93 > 2511.89 > 1995.26 > 1995.26 > 3981.07 > 3162.28 > 1000.00 > 5011.87 > 1000.00 > 1584.89 > 2511.89 > 1995.26 > 2511.89 > 794.33 > 794.33 > 5011.87 > 2511.89 > 1584.89 > 1258.93 > 501.19 > 1584.89 > 1258.93 > 5011.87 > 2511.89 > 1000.00 > 794.33 > 794.33 > 630.96 > 630.96 > 1258.93 > 1584.89 > 2511.89 > 1258.93 > 1000.00 > 1258.93 > 1000.00 > 1000.00 > 2511.89 > 1584.89 > 3162.28 > 2511.89 > 794.33 > 1584.89 > 794.33 > 3162.28 > 1584.89 > 1000.00 > 2511.89 > 100000.00 > 1584.89 > 5011.87 > 1995.26 > 3981.07 > 2511.89 > 1995.26 > 2511.89 > 1258.93 $$$$ 103905214 Marvin 03131108150D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 26 27 1 0 0 0 0 18 28 1 0 0 0 0 14 28 2 0 0 0 0 12 29 2 0 0 0 0 29 30 1 0 0 0 0 9 30 2 0 0 0 0 M END > 3049 > 103905214 > 287131 > MDDR > 160 > 15 > C1CCC(CC1)c2cc(Nc3ccnc(Nc4ccccc4)n3)on2 > 448.35 > 3.88 > 7 > 3 > 82.54 > 0.21 > 3981.07 > 3162.28 > 630.96 > 3162.28 > 3981.07 > 1000.00 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 1995.26 > 501.19 > 3981.07 > 3981.07 > 3981.07 > 316.23 > 3162.28 > 125.89 > 2511.89 > 1584.89 > 199.53 > 1584.89 > 1258.93 > 79.43 > 3162.28 > 3162.28 > 1000.00 > 2511.89 > 3981.07 > 199.53 > 1584.89 > 3981.07 > 3162.28 > 3162.28 > 3162.28 > 3162.28 > 1258.93 > 1995.26 > 398.11 > 6309.57 > 3162.28 > 1258.93 > 1258.93 > 2511.89 > 3162.28 > 794.33 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 1584.89 > 316.23 > 3162.28 > 3162.28 > 794.33 > 2511.89 > 1000.00 > 3981.07 > 2511.89 > 3981.07 > 1258.93 > 199.53 > 251.19 > 50.12 $$$$ 103905215 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 11 24 1 0 0 0 0 7 24 2 0 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 3 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 3050 > 103905215 > 336907 > MDDR > 160 > 15 > C1CCC(CC1)c2cc(Nc3ccnc(Nc4ccccc4)n3)on2 > 425.48 > 4.51 > 8 > 2 > 103.56 > 0.19 > 7943.28 > 3162.28 > 25.12 > 6309.57 > 1258.93 > 3162.28 > 5011.87 > 199.53 > 199.53 > 15.85 > 1258.93 > 2511.89 > 199.53 > 398.11 > 1584.89 > 63.10 > 7.94 > 630.96 > 6309.57 > 5011.87 > 50.12 > 501.19 > 7943.28 > 1584.89 > 1000.00 > 1000.00 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 100.00 > 10000.00 > 7943.28 > 1258.93 > 630.96 > 2511.89 > 1995.26 > 3162.28 > 158.49 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 39.81 > 2511.89 > 398.11 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 7943.28 > 79.43 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 3162.28 > 1258.93 > 2511.89 > 7943.28 > 7943.28 > 6309.57 > 5011.87 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 50.12 > 1584.89 > 1584.89 > 3981.07 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 501.19 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 3981.07 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 1584.89 > 1995.26 > 1584.89 > 1000.00 > 3981.07 > 6309.57 > 79.43 > 3981.07 > 7943.28 > 39.81 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 630.96 $$$$ 103905216 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 11 18 1 0 0 0 0 7 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 3 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 3062 > 103905216 > 160 > 15 > C1CCC(CC1)c2cc(Nc3ccnc(Nc4ccccc4)n3)on2 > 343.34 > 1.75 > 9 > 3 > 119.1 > 0.5 > 3981.07 > 316.23 $$$$ 103905217 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 11 24 1 0 0 0 0 M END > 3063 > 103905217 > 161 > 2 > C1CCC2(CC1)NCCc3[nH]cnc23 > 333.47 > 1.08 > 4 > 2 > 64.26 > 0 > 2511.89 > 3162.28 $$$$ 103905218 Marvin 03131108150D 56 57 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 16 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 23 29 1 0 0 0 0 2 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 37 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 43 49 1 0 0 0 0 39 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 50 56 1 0 0 0 0 M END > 3065 > 103905218 > 162 > 2 > c1ccccc1 > 775.91 > -1.97 > 11 > 16 > 382.54 > 0.22 > 6309.57 > 2511.89 > 251.19 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 1584.89 > 3162.28 > 3981.07 > 5011.87 > 2511.89 > 5011.87 > 5011.87 > 251.19 > 10000.00 > 7943.28 > 630.96 > 794.33 > 3162.28 > 6309.57 > 3162.28 > 7943.28 > 3981.07 > 398.11 > 1995.26 > 398.11 > 5011.87 > 7943.28 > 1258.93 > 501.19 > 10000.00 > 6309.57 > 316.23 > 6309.57 > 501.19 > 1000.00 > 1584.89 > 1995.26 > 7943.28 > 3981.07 > 316.23 > 501.19 > 1000.00 > 501.19 > 5011.87 > 1258.93 > 6309.57 > 1584.89 > 251.19 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 7943.28 > 630.96 > 3162.28 > 1584.89 $$$$ 103905219 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 16 32 2 0 0 0 0 32 33 1 0 0 0 0 13 33 2 0 0 0 0 M END > 3071 > 103905219 > 15941392 > PubChem > 163 > 16 > O=C(Nc1ccccc1)Nc2ccc(cc2)C3=Nc4cncnc4NCC3 > 459.4 > 3.07 > 6 > 4 > 117.32 > 0.31 > 7943.28 > 501.19 > 630.96 > 6309.57 > 794.33 > 1584.89 > 3981.07 > 0.63 > 1.58 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 501.19 > 794.33 > 199.53 > 1258.93 > 199.53 > 125.89 > 3162.28 > 1584.89 > 1258.93 > 3.16 > 3.98 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 3162.28 > 1584.89 > 199.53 > 398.11 > 3162.28 > 3.98 > 25.12 > 6309.57 > 1995.26 > 199.53 > 251.19 > 1584.89 > 7943.28 > 125.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 199.53 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 2511.89 > 5011.87 > 100.00 > 251.19 > 316.23 > 199.53 > 5011.87 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 251.19 > 6309.57 > 7943.28 > 6309.57 > 398.11 > 125.89 > 6309.57 > 7943.28 > 316.23 > 25.12 > 1995.26 > 1995.26 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 1258.93 > 1258.93 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 501.19 > 5.01 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 1000.00 > 31.62 > 10000.00 > 1584.89 > 158.49 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 63.10 > 3981.07 > 1000.00 > 100.00 > 10000.00 > 5011.87 > 5011.87 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 7.94 > 1995.26 > 6.31 > 1000.00 > 3981.07 > 7943.28 > 19.95 > 1584.89 > 3.98 > 1258.93 > 10000.00 > 630.96 $$$$ 103905220 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 16 32 2 0 0 0 0 32 33 1 0 0 0 0 13 33 2 0 0 0 0 M END > 3082 > 103905220 > 15941395 > PubChem > 163 > 16 > O=C(Nc1ccccc1)Nc2ccc(cc2)C3=Nc4cncnc4NCC3 > 459.4 > 3.07 > 6 > 4 > 117.32 > 0.5 > 3162.28 > 125.89 $$$$ 103905221 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 2 23 1 0 0 0 0 11 23 2 0 0 0 0 M END > 3086 > 103905221 > 23647236 > PubChem > 165 > 3 > O=C1c2ccccc2Nc3c1cnn3c4ccccc4 > 325.75 > 4.27 > 4 > 1 > 58.36 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 158.49 > 501.19 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 2511.89 > 3162.28 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 5011.87 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 10000.00 $$$$ 103905222 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 M END > 3093 > 103905222 > 166 > 8 > O=C(Nc1ccccc1)c2coc3CCCC(=O)c23 > 298.34 > 1.82 > 3 > 2 > 85.33 > 0 > 1995.26 > 1995.26 $$$$ 103905223 Marvin 03131108150D 27 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 23 27 2 0 0 0 0 M END > 3096 > 103905223 > 11164323 > PubChem > 167 > 3 > O=C(NC1CCc2c1cccc2N3CCCC3)Nc4cccc5[nH]ncc45 > 361.44 > 3.36 > 3 > 3 > 73.05 > 0.5 > 2511.89 > 794.33 $$$$ 103905224 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 15 20 2 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 8 23 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 3098 > 103905224 > 227707 > MDDR > 168 > 1 > C(Oc1ccccc1)C2CN(Cc3c[nH]c4ncccc34)CCO2 > 357.83 > 3.26 > 4 > 1 > 50.38 > 0 > 1258.93 > 1995.26 $$$$ 103905225 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 23 29 2 0 0 0 0 17 30 1 0 0 0 0 13 30 2 0 0 0 0 9 31 1 0 0 0 0 2 31 1 0 0 0 0 5 31 2 0 0 0 0 M END > 3100 > 103905225 > 25176267 > PubChem > 169 > 2 > O=C(NCc1cccc(NC(=O)c2cccc3sncc23)c1)Nc4ccccc4 > 435.47 > 3.52 > 4 > 4 > 109.13 > 0 > 3981.07 > 100000.00 $$$$ 103905226 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 7 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 3101 > 103905226 > 170 > 2 > O=C1NC(=CC(=C1)c2cccs2)c3ccccc3 > 387.25 > 3.35 > 3 > 2 > 73.12 > 0.28 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 398.11 > 3981.07 > 5011.87 > 794.33 > 1000.00 > 3981.07 > 630.96 > 3162.28 > 1000.00 > 1584.89 > 316.23 > 794.33 > 3162.28 > 794.33 > 5011.87 > 630.96 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 1584.89 > 2511.89 > 5011.87 > 2511.89 > 794.33 > 3981.07 > 794.33 > 3162.28 > 630.96 > 3162.28 > 316.23 > 1995.26 > 2511.89 > 1584.89 > 1000.00 > 794.33 > 251.19 > 3981.07 > 3162.28 > 6309.57 > 794.33 > 1000.00 > 630.96 > 794.33 > 1584.89 > 6309.57 > 3162.28 > 794.33 > 2511.89 > 2511.89 > 100000.00 > 1995.26 > 6309.57 > 398.11 > 1584.89 > 3162.28 > 2511.89 > 2511.89 > 3981.07 $$$$ 103905227 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 15 19 1 0 0 0 0 M END > 3103 > 103905227 > 171 > 1 > c1ccc2ncc(cc2c1)n3cccc3 > 272.69 > 3.19 > 3 > 1 > 55.12 > 0 > 100000.00 > 3981.07 $$$$ 103905228 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 9 20 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 3 0 0 0 2 21 1 0 0 0 0 M END > 3119 > 103905228 > 4548096 > PubChem > 175 > 1 > O=C(NCc1ccccc1)C2=CNN3C(=O)C=CN=C23 > 282.3 > 6.70E-02 > 4 > 2 > 73.8 > 0 > 3981.07 > 2511.89 $$$$ 103905229 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 7 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 M END > 3120 > 103905229 > 43144460 > PubChem > 176 > 1 > c1ccc(cc1)c2nnc3ccncn23 > 230.65 > 2.49 > 3 > 0 > 43.08 > 0 > 19952.62 > 39810.72 > 79432.82 > 12589.25 > 15848.93 > 25118.86 > 63095.73 > 50118.72 > 63095.73 $$$$ 103905230 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 M END > 3121 > 103905230 > 177 > 7 > N(c1ccccc1)c2nc(cc3nccn23)c4ccccc4 > 237.26 > 1.79 > 3 > 0 > 47.26 > 0 > 31622.78 > 63095.73 > 63095.73 > 79432.82 > 79432.82 > 31622.78 > 63095.73 > 39810.72 > 25118.86 > 31622.78 > 63095.73 > 39810.72 > 63095.73 > 39810.72 > 63095.73 > 79432.82 > 79432.82 > 50118.72 > 63095.73 > 79432.82 > 79432.82 > 39810.72 > 63095.73 > 63095.73 > 50118.72 > 63095.73 > 50118.72 > 100000.00 > 5011.87 > 50118.72 > 63095.73 > 50118.72 > 63095.73 $$$$ 103905231 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 18 29 2 0 0 0 0 11 29 1 0 0 0 0 M END > 3125 > 103905231 > MFCD08276916 > ACD > 177 > 7 > N(c1ccccc1)c2nc(cc3nccn23)c4ccccc4 > 390.4 > 1.68 > 7 > 2 > 116.66 > 0.2 > 7943.28 > 125.89 > 630.96 > 6309.57 > 1258.93 > 501.19 > 5011.87 > 398.11 > 39.81 > 794.33 > 39.81 > 19.95 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 15.85 > 100.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 31.62 > 1584.89 > 1258.93 > 199.53 > 7943.28 > 251.19 > 1584.89 > 10000.00 > 1995.26 > 10.00 > 398.11 > 1584.89 > 7943.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 316.23 > 1000.00 > 2511.89 > 1995.26 > 31.62 > 10000.00 > 6309.57 > 1584.89 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 2511.89 > 10000.00 > 19.95 > 316.23 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 501.19 > 7943.28 > 10000.00 > 3162.28 > 1995.26 > 1000.00 > 25.12 > 3981.07 > 1000.00 > 100.00 > 7943.28 > 7943.28 > 125.89 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 501.19 > 6309.57 > 501.19 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 125.89 > 630.96 $$$$ 103905232 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 2 0 0 0 0 M END > 3126 > 103905232 > 177 > 7 > N(c1ccccc1)c2nc(cc3nccn23)c4ccccc4 > 214.2 > 1.49 > 3 > 0 > 43.08 > 0.05 > 63095.73 > 100000.00 > 19952.62 > 15848.93 > 79432.82 > 100000.00 > 79432.82 > 10000.00 > 79432.82 > 79432.82 > 79432.82 > 50118.72 > 100000.00 > 79432.82 > 79432.82 > 63095.73 > 794.33 > 100000.00 > 100000.00 > 100000.00 $$$$ 103905233 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 18 29 2 0 0 0 0 11 29 1 0 0 0 0 M END > 3127 > 103905233 > 10110877 > PubChem > 177 > 7 > N(c1ccccc1)c2nc(cc3nccn23)c4ccccc4 > 389.41 > 2.29 > 6 > 2 > 103.77 > 0.13 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 794.33 > 1584.89 > 79.43 > 79.43 > 125.89 > 3981.07 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 199.53 > 10000.00 > 2511.89 > 31.62 > 39.81 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 31.62 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 63.10 > 7943.28 > 39.81 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 1000.00 > 3981.07 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 158.49 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 316.23 > 100.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1000.00 > 199.53 > 7943.28 > 12.59 > 1258.93 > 158.49 > 10000.00 > 630.96 $$$$ 103905234 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 2 0 0 0 0 M END > 3130 > 103905234 > 179 > 2 > O=C1ON=C(C1=Cc2ccccc2)c3ccccc3 > 358.19 > 4.12 > 4 > 0 > 47.89 > 0 > 1584.89 > 1584.89 > 3981.07 > 1995.26 $$$$ 103905235 Marvin 03131108150D 19 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 2 0 0 0 0 M END > 3131 > 103905235 > 180 > 1 > c1ccccc1 > 280.34 > 2.17 > 4 > 2 > 81.41 > 0.5 > 5011.87 > 50.12 $$$$ 103905236 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 M END > 3132 > 103905236 > MFCD03697510 > ACD > 181 > 1 > O=C1NC(=S)N(C1=O)c2ccccc2 > 206.22 > 1.6 > 3 > 1 > 49.41 > 0 > 79432.82 > 79432.82 > 79432.82 $$$$ 103905237 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 12 21 1 0 0 0 0 8 21 2 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 3133 > 103905237 > 23646980 > PubChem > 182 > 4 > O=C1NC(=O)C2=C1c3cn(CCCOCCn4cc2c5ccccc45)c6ccccc36 > 354.45 > 2.79 > 3 > 1 > 56.73 > 0.06 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 1995.26 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 5011.87 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 1584.89 > 50.12 > 10000.00 > 1584.89 > 1258.93 > 316.23 > 5011.87 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 630.96 > 3162.28 > 5011.87 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 5011.87 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 794.33 > 3162.28 > 7943.28 > 10000.00 > 1995.26 > 1258.93 > 1995.26 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 39.81 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 5011.87 > 630.96 $$$$ 103905238 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 10 15 2 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 3134 > 103905238 > MFCD07370136 > ACD > 182 > 4 > O=C1NC(=O)C2=C1c3cn(CCCOCCn4cc2c5ccccc45)c6ccccc36 > 275.3 > 2.51 > 2 > 1 > 46.92 > 0.23 > 7943.28 > 398.11 > 2511.89 > 1584.89 > 1258.93 > 2511.89 > 5011.87 > 794.33 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 251.19 > 398.11 > 501.19 > 316.23 > 3162.28 > 1258.93 > 5011.87 > 316.23 > 794.33 > 25.12 > 5011.87 > 630.96 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 50.12 > 1258.93 > 3162.28 > 125.89 > 251.19 > 10000.00 > 1995.26 > 158.49 > 199.53 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1995.26 > 1584.89 > 1258.93 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1258.93 > 1584.89 > 1995.26 > 316.23 > 398.11 > 3162.28 > 3981.07 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 630.96 > 6309.57 > 7943.28 > 6309.57 > 2511.89 > 1584.89 > 158.49 > 7943.28 > 794.33 > 6309.57 > 3981.07 > 2511.89 > 2511.89 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 2511.89 > 501.19 > 125.89 > 1584.89 > 1584.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 794.33 > 199.53 > 10000.00 > 1258.93 > 1000.00 > 7943.28 > 125.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 398.11 > 15.85 > 1584.89 > 7943.28 > 501.19 > 794.33 > 10000.00 $$$$ 103905239 Marvin 03131108150D 35 40 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 18 29 1 0 0 0 0 24 29 2 0 0 0 0 10 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 8 35 1 0 0 0 0 30 35 2 0 0 0 0 M END > 3136 > 103905239 > MFCD00940226 > ACD > 182 > 4 > O=C1NC(=O)C2=C1c3cn(CCCOCCn4cc2c5ccccc45)c6ccccc36 > 468.55 > 3.48 > 4 > 1 > 68.5 > 0.17 > 2511.89 > 3981.07 > 1584.89 > 316.23 > 158.49 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 794.33 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3162.28 > 1995.26 > 794.33 > 2511.89 > 3162.28 > 2511.89 > 1995.26 > 1995.26 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 199.53 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 19.95 > 3162.28 > 630.96 > 3981.07 > 1.58 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 19.95 > 3981.07 > 1584.89 > 2511.89 > 501.19 > 3162.28 > 125.89 > 2511.89 > 3162.28 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905240 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 4 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 3 24 2 0 0 0 0 15 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 3137 > 103905240 > MFCD00895399 > ACD > 183 > 4 > O=C1C=CN(C2CC2)c3cc(ccc13)N4CCNCC4 > 375.39 > -0.91 > 7 > 2 > 82.11 > 0 > 7943.28 > 7943.28 > 3981.07 $$$$ 103905241 Marvin 03131108150D 26 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 12 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 5 26 1 0 0 0 0 M END > 3138 > 103905241 > 183 > 4 > O=C1C=CN(C2CC2)c3cc(ccc13)N4CCNCC4 > 381.4 > -0.25 > 7 > 2 > 86.87 > 0.01 > 7943.28 > 6309.57 > 6309.57 > 1995.26 > 1258.93 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 501.19 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905242 Marvin 03131108150D 25 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 5 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 20 25 1 0 0 0 0 M END > 3139 > 103905242 > 183 > 4 > O=C1C=CN(C2CC2)c3cc(ccc13)N4CCNCC4 > 363.41 > -0.46 > 7 > 2 > 86.87 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 3981.07 > 5011.87 > 2511.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 251.19 > 6309.57 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 10000.00 $$$$ 103905243 Marvin 03131108150D 26 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 12 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 5 26 1 0 0 0 0 M END > 3140 > 103905243 > 183 > 4 > O=C1C=CN(C2CC2)c3cc(ccc13)N4CCNCC4 > 381.4 > -0.25 > 7 > 2 > 86.87 > 0 > 1995.26 > 6309.57 > 3981.07 $$$$ 103905244 Marvin 03131108150D 13 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 1 0 0 0 0 2 13 1 0 0 0 0 M END > 3141 > 103905244 > MFCD08689683 > ACD > 184 > 2 > C1c2ccccc2c3ncsc13 > 188.25 > 2.04 > 2 > 1 > 38.9 > 0 > 79432.82 > 50118.72 > 39810.72 > 100000.00 > 39810.72 > 39810.72 > 50118.72 > 31622.78 > 50118.72 > 63095.73 > 15848.93 > 50118.72 $$$$ 103905245 Marvin 03131108150D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 22 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 3143 > 103905245 > 11626560 > PubChem > 185 > 4 > C(Oc1cncc(c1)c2cnn(c2)C3CCNCC3)c4ccccc4 > 450.34 > 3.69 > 5 > 2 > 77.99 > 0.38 > 630.96 > 3981.07 > 1584.89 > 3981.07 > 501.19 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3162.28 > 2511.89 > 1584.89 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 199.53 > 501.19 > 100.00 > 1995.26 > 1584.89 > 100.00 > 1995.26 > 2.51 > 3162.28 > 3981.07 > 251.19 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 316.23 > 501.19 > 158.49 > 316.23 > 3981.07 > 2511.89 > 1995.26 > 6309.57 > 794.33 > 1584.89 > 199.53 > 2511.89 > 3162.28 > 63.10 > 1000.00 > 1000.00 > 1995.26 > 39.81 > 316.23 > 100.00 > 1995.26 > 50.12 > 1995.26 > 0.63 > 39.81 > 1995.26 > 1258.93 > 1995.26 > 794.33 > 630.96 > 3162.28 > 794.33 > 3162.28 > 3981.07 > 794.33 > 3162.28 > 2511.89 > 7943.28 > 316.23 > 3162.28 > 6309.57 > 7943.28 > 199.53 > 39.81 > 39.81 > 31.62 > 125.89 > 5.01 > 3162.28 > 1584.89 > 1000.00 > 2511.89 > 3.16 > 5011.87 > 2511.89 > 7943.28 > 1584.89 > 79.43 > 398.11 > 158.49 $$$$ 103905246 Marvin 03131108150D 30 33 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 22 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 3144 > 103905246 > 185 > 4 > C(Oc1cncc(c1)c2cnn(c2)C3CCNCC3)c4ccccc4 > 450.34 > 3.69 > 5 > 2 > 77.99 > 0.1 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 2511.89 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 794.33 > 5011.87 > 2511.89 > 1000.00 > 2511.89 > 50.12 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3162.28 > 3162.28 > 2511.89 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 794.33 > 3162.28 > 3981.07 > 3981.07 > 316.23 > 1584.89 > 2511.89 > 3162.28 > 1258.93 > 2511.89 > 10.00 > 63.10 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 1584.89 > 3981.07 > 1258.93 $$$$ 103905247 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 22 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 3145 > 103905247 > 11597571 > PubChem > 185 > 4 > C(Oc1cncc(c1)c2cnn(c2)C3CCNCC3)c4ccccc4 > 450.34 > 3.69 > 5 > 2 > 77.99 > 0.23 > 1584.89 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 3981.07 > 125.89 > 1258.93 > 794.33 > 7943.28 > 6309.57 > 251.19 > 100.00 > 630.96 > 6309.57 > 50.12 > 100.00 > 316.23 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 1258.93 > 1000.00 > 5.01 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 630.96 > 1584.89 > 398.11 > 1258.93 > 10000.00 > 7943.28 > 50.12 > 79.43 > 199.53 > 1584.89 > 251.19 > 10000.00 > 15.85 > 251.19 > 7943.28 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 398.11 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1.58 > 3162.28 > 1000.00 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 199.53 > 5011.87 > 7943.28 > 1258.93 > 10000.00 > 3162.28 > 3981.07 > 3162.28 > 1995.26 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 630.96 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 316.23 > 50.12 > 10000.00 > 31.62 > 39.81 > 7943.28 > 7943.28 > 1584.89 > 7943.28 > 251.19 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 10.00 > 50.12 > 1584.89 > 1258.93 > 630.96 > 7943.28 > 158.49 > 794.33 > 1584.89 > 12.59 > 1258.93 > 10000.00 > 630.96 $$$$ 103905248 Marvin 03131108150D 26 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 14 25 2 0 0 0 0 25 26 1 0 0 0 0 11 26 2 0 0 0 0 M END > 3151 > 103905248 > 11221493 > PubChem > 186 > 10 > O=C1NCc2c1cccc2c3ccc(Nc4nc5ccccc5[nH]4)cc3 > 340.38 > 3.28 > 3 > 3 > 69.81 > 0.08 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 398.11 > 1584.89 > 794.33 > 3981.07 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 794.33 > 5011.87 > 3981.07 > 1258.93 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 199.53 > 7943.28 > 31.62 > 39.81 > 10000.00 > 1995.26 > 1995.26 > 3162.28 > 1000.00 > 7943.28 > 39.81 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 158.49 > 5011.87 > 6309.57 > 251.19 > 1995.26 > 1584.89 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 316.23 > 5011.87 > 3162.28 > 6309.57 > 2511.89 > 6309.57 > 7943.28 > 3981.07 > 2511.89 > 1995.26 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 158.49 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1000.00 > 10000.00 > 1584.89 > 1000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 794.33 > 1584.89 > 1258.93 > 1995.26 > 6309.57 > 1584.89 > 3162.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103905249 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 9 14 1 0 0 0 0 M END > 3159 > 103905249 > 112927 > PubChem > 188 > 1 > c1ccc2ccccc2c1 > 186.25 > 2.15 > 2 > 1 > 29.26 > 0.08 > 3981.07 > 3981.07 > 316.23 > 3981.07 > 3981.07 > 5011.87 > 1584.89 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 501.19 > 3981.07 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 794.33 > 6309.57 > 6309.57 > 3981.07 > 3981.07 > 3981.07 $$$$ 103905250 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 17 24 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 11 25 2 0 0 0 0 9 26 1 0 0 0 0 5 26 2 0 0 0 0 M END > 3160 > 103905250 > 189 > 4 > C(c1ccccc1)n2ccc3cnc(Nc4ccccc4)nc23 > 365.41 > 2.47 > 5 > 2 > 102.9 > 0.59 > 3981.07 > 2511.89 > 50.12 > 2511.89 > 6309.57 > 125.89 > 199.53 > 125.89 > 100.00 > 79.43 > 100.00 > 25.12 > 12.59 > 19.95 > 15.85 > 199.53 > 15.85 > 39.81 > 39.81 > 39.81 > 1584.89 > 1000.00 > 1584.89 > 100.00 > 501.19 > 3162.28 > 158.49 > 1258.93 > 63.10 > 1584.89 > 31.62 > 3162.28 > 199.53 > 2.51 > 251.19 > 158.49 > 794.33 > 5.01 > 100.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 7943.28 > 398.11 > 1584.89 > 1258.93 > 1584.89 > 15.85 > 1995.26 > 1258.93 > 316.23 > 1000.00 > 25.12 > 79.43 > 1584.89 > 1584.89 > 199.53 > 125.89 > 10000.00 > 39.81 > 25.12 > 251.19 > 1258.93 > 398.11 > 6309.57 > 199.53 > 31.62 > 50.12 > 6309.57 > 501.19 > 63.10 > 398.11 > 1584.89 > 199.53 > 1258.93 > 316.23 > 199.53 > 1995.26 > 501.19 > 125.89 > 31.62 > 1584.89 > 794.33 > 50.12 > 39.81 > 100.00 > 199.53 > 7943.28 > 6309.57 > 5011.87 > 39.81 > 158.49 > 10000.00 > 50.12 > 25.12 > 1995.26 > 5011.87 > 5011.87 > 3162.28 > 100.00 > 501.19 > 1000.00 > 3162.28 > 10000.00 > 3981.07 > 630.96 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 31.62 > 5.01 > 25.12 > 794.33 > 7943.28 > 39.81 > 316.23 > 50.12 $$$$ 103905251 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 17 25 1 0 0 0 0 14 25 2 0 0 0 0 25 26 1 0 0 0 0 11 26 2 0 0 0 0 9 27 1 0 0 0 0 5 27 2 0 0 0 0 M END > 3161 > 103905251 > 189 > 4 > C(c1ccccc1)n2ccc3cnc(Nc4ccccc4)nc23 > 379.44 > 2.47 > 5 > 2 > 102.9 > 0.38 > 7943.28 > 199.53 > 2511.89 > 6309.57 > 1258.93 > 1584.89 > 79.43 > 63.10 > 630.96 > 501.19 > 1258.93 > 5.01 > 7.94 > 63.10 > 100.00 > 79.43 > 251.19 > 3162.28 > 3162.28 > 10000.00 > 100.00 > 158.49 > 5.01 > 5011.87 > 10000.00 > 398.11 > 7943.28 > 1258.93 > 1584.89 > 158.49 > 10000.00 > 1258.93 > 15.85 > 125.89 > 316.23 > 1995.26 > 100.00 > 398.11 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1258.93 > 1584.89 > 1258.93 > 1584.89 > 158.49 > 3162.28 > 3981.07 > 316.23 > 1584.89 > 7.94 > 398.11 > 1584.89 > 3981.07 > 501.19 > 316.23 > 10000.00 > 1258.93 > 100.00 > 1584.89 > 3981.07 > 2511.89 > 6309.57 > 3162.28 > 501.19 > 1258.93 > 7943.28 > 1995.26 > 794.33 > 398.11 > 3981.07 > 100.00 > 3981.07 > 6309.57 > 1995.26 > 1995.26 > 6309.57 > 63.10 > 316.23 > 1584.89 > 1584.89 > 199.53 > 5011.87 > 1258.93 > 398.11 > 7943.28 > 10000.00 > 5011.87 > 10.00 > 501.19 > 10000.00 > 1000.00 > 251.19 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 199.53 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 2511.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1000.00 > 1995.26 > 25.12 > 39.81 > 501.19 > 7943.28 > 63.10 > 79.43 > 79.43 $$$$ 103905252 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 8 16 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 3165 > 103905252 > 190 > 6 > c1ccc(cc1)c2nc[nH]c2c3ccncn3 > 297.33 > 2.26 > 3 > 1 > 50.94 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 3162.28 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 3981.07 > 3162.28 > 794.33 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 1995.26 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 6309.57 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 79.43 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905253 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 2 0 0 0 0 M END > 3166 > 103905253 > MFCD02179213 > ACD > 190 > 6 > c1ccc(cc1)c2nc[nH]c2c3ccncn3 > 338.38 > 1.88 > 5 > 2 > 81.65 > 0.08 > 7943.28 > 1258.93 > 2511.89 > 12.59 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2511.89 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 5011.87 > 125.89 > 794.33 > 6309.57 > 794.33 > 3162.28 > 2511.89 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1000.00 > 6309.57 > 1584.89 > 251.19 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1995.26 > 10000.00 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1258.93 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 794.33 > 3162.28 > 1584.89 > 3162.28 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 3162.28 > 3162.28 > 6309.57 > 10000.00 > 3162.28 > 1258.93 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 6309.57 > 1258.93 > 1995.26 > 6309.57 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 794.33 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 501.19 > 10000.00 > 10000.00 > 12.59 > 10000.00 > 7943.28 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 316.23 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103905254 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 8 15 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 3167 > 103905254 > 190 > 6 > c1ccc(cc1)c2nc[nH]c2c3ccncn3 > 279.34 > 2.05 > 3 > 1 > 50.94 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 794.33 > 6309.57 > 5011.87 > 2511.89 > 3981.07 > 1995.26 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1995.26 > 3162.28 > 501.19 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1258.93 > 10000.00 > 10000.00 > 7943.28 > 158.49 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 1995.26 > 1995.26 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 3981.07 > 10000.00 $$$$ 103905255 Marvin 03131108150D 27 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 14 20 1 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 M END > 3168 > 103905255 > MFCD03792786 > ACD > 190 > 6 > c1ccc(cc1)c2nc[nH]c2c3ccncn3 > 368.4 > 3.66 > 5 > 1 > 73.06 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 501.19 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 1258.93 > 10000.00 > 6309.57 > 39.81 > 3162.28 > 630.96 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 3162.28 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 2511.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 794.33 > 251.19 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 25.12 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905256 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 M END > 3169 > 103905256 > 254150 > MDDR > 190 > 6 > c1ccc(cc1)c2nc[nH]c2c3ccncn3 > 353.39 > 2.61 > 5 > 1 > 64.86 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 794.33 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 1258.93 > 3162.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1584.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 19.95 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905257 Marvin 03131108150D 21 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 10 19 1 0 0 0 0 3 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 3 0 0 0 0 M END > 3174 > 103905257 > MFCD01935597 > ACD > 193 > 3 > N(c1ccccc1)c2cccc(n2)c3ccccc3 > 319.15 > 3.6 > 5 > 1 > 95.72 > 0 > 5011.87 > 2511.89 > 2511.89 > 7943.28 $$$$ 103905258 Marvin 03131108150D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 22 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 3176 > 103905258 > 10341154 > PubChem > 193 > 3 > N(c1ccccc1)c2cccc(n2)c3ccccc3 > 404.32 > 3.68 > 3 > 2 > 102.31 > 0 > 2511.89 > 2511.89 > 5011.87 $$$$ 103905259 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 15 24 1 0 0 0 0 11 24 2 0 0 0 0 M END > 3177 > 103905259 > 10313607 > PubChem > 194 > 6 > O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4 > 315.37 > 3.29 > 2 > 2 > 57.78 > 0.57 > 501.19 > 25.12 > 630.96 > 50.12 > 19.95 > 1995.26 > 199.53 > 794.33 > 794.33 > 630.96 > 3162.28 > 1258.93 > 630.96 > 501.19 > 316.23 > 251.19 > 1258.93 > 5.01 > 63.10 > 79.43 > 630.96 > 2511.89 > 5011.87 > 5011.87 > 251.19 > 31.62 > 7943.28 > 3.98 > 1584.89 > 1584.89 > 1258.93 > 251.19 > 2511.89 > 15.85 > 316.23 > 1000.00 > 6.31 > 12.59 > 100000.00 > 1584.89 > 501.19 > 31.62 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 398.11 > 1584.89 > 1995.26 > 1258.93 > 1258.93 > 2511.89 > 1258.93 > 398.11 > 1000.00 > 50.12 > 398.11 > 1584.89 > 501.19 > 6309.57 > 7943.28 > 100.00 > 1584.89 > 15.85 > 3.98 > 251.19 > 501.19 > 501.19 > 63.10 > 15.85 > 5.01 > 79.43 > 158.49 > 39.81 > 1995.26 > 3162.28 > 7.94 > 1995.26 > 794.33 > 3162.28 > 501.19 > 251.19 > 251.19 > 398.11 > 7.94 > 251.19 > 39.81 > 1258.93 > 10000.00 > 125.89 > 10000.00 > 501.19 > 31.62 > 10000.00 > 7943.28 > 3981.07 > 251.19 > 125.89 > 1258.93 > 316.23 > 158.49 > 63.10 > 1995.26 > 1584.89 > 50.12 > 125.89 > 501.19 > 1584.89 > 79.43 > 7943.28 > 630.96 > 158.49 > 3981.07 > 1258.93 > 1258.93 > 501.19 $$$$ 103905260 Marvin 03131108150D 26 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 M END > 3179 > 103905260 > 10389238 > PubChem > 194 > 6 > O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4 > 340.38 > 3 > 3 > 2 > 70.67 > 0.19 > 7943.28 > 1258.93 > 2511.89 > 1000.00 > 25.12 > 3.98 > 5011.87 > 398.11 > 1995.26 > 794.33 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 1995.26 > 158.49 > 316.23 > 398.11 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 79.43 > 1000.00 > 7943.28 > 251.19 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 630.96 > 1000.00 > 7943.28 > 1995.26 > 63.10 > 3162.28 > 3162.28 > 7943.28 > 63.10 > 31.62 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 398.11 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1258.93 > 1995.26 > 7943.28 > 1584.89 > 3981.07 > 794.33 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 158.49 > 251.19 > 316.23 > 3162.28 > 5011.87 > 10000.00 > 398.11 > 3162.28 > 1000.00 > 6309.57 > 3981.07 > 2511.89 > 6309.57 > 7943.28 > 7943.28 > 39.81 > 1995.26 > 1000.00 > 3981.07 > 63.10 > 1584.89 > 1584.89 > 3981.07 > 630.96 > 79.43 > 3981.07 > 2511.89 > 31.62 > 10000.00 > 5011.87 > 2511.89 > 6309.57 > 10000.00 > 1584.89 > 10000.00 > 6309.57 > 199.53 > 10000.00 > 316.23 > 5011.87 > 3981.07 > 5011.87 > 7943.28 > 158.49 > 3981.07 > 7943.28 > 63.10 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905261 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 10 23 2 0 0 0 0 23 24 1 0 0 0 0 12 24 2 0 0 0 0 17 24 1 0 0 0 0 M END > 3180 > 103905261 > 292526 > MDDR > 194 > 6 > O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4 > 323.36 > 2.96 > 2 > 3 > 56.92 > 0.02 > 7943.28 > 501.19 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 5011.87 > 1258.93 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 6309.57 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905262 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 M END > 3182 > 103905262 > 16720432 > PubChem > 194 > 6 > O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4 > 247.68 > 1.74 > 2 > 2 > 57.78 > 0.44 > 794.33 > 100.00 > 7943.28 > 10.00 > 6309.57 > 125.89 > 1995.26 > 1584.89 > 6309.57 $$$$ 103905263 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 3183 > 103905263 > 195 > 9 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 348.18 > 2.31 > 5 > 2 > 71.09 > 0.19 > 398.11 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 1995.26 > 5011.87 > 398.11 > 2511.89 > 794.33 > 199.53 > 63.10 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 316.23 > 158.49 > 7943.28 > 3.98 > 1584.89 > 1258.93 > 79.43 > 398.11 > 1000.00 > 1584.89 > 10000.00 > 1995.26 > 125.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 794.33 > 1258.93 > 1258.93 > 5011.87 > 1000.00 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 50.12 > 501.19 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 125.89 > 1258.93 > 7943.28 > 79.43 > 158.49 > 251.19 > 125.89 > 3162.28 > 7943.28 > 6309.57 > 7943.28 > 501.19 > 6309.57 > 3981.07 > 5011.87 > 398.11 > 7943.28 > 7943.28 > 7943.28 > 15.85 > 63.10 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 50.12 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 125.89 > 39.81 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103905264 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 10 22 1 0 0 0 0 2 22 2 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 M END > 3185 > 103905264 > 195 > 9 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 373.38 > 2.99 > 7 > 3 > 105.09 > 0.12 > 7943.28 > 6309.57 > 6309.57 > 1584.89 > 5011.87 > 1584.89 > 630.96 > 7943.28 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 398.11 > 7943.28 > 3981.07 > 10000.00 > 5011.87 > 398.11 > 3981.07 > 398.11 > 1000.00 > 3162.28 > 100000.00 > 1000.00 > 2511.89 > 7943.28 > 7943.28 > 3981.07 > 10000.00 > 5011.87 > 251.19 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 5011.87 > 1584.89 > 1258.93 > 10000.00 > 316.23 > 7943.28 > 6309.57 > 2511.89 > 1995.26 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 3981.07 > 794.33 > 7943.28 > 630.96 > 1995.26 > 7943.28 > 10000.00 > 1995.26 > 10000.00 > 5011.87 > 3981.07 > 10000.00 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 1584.89 > 398.11 > 6309.57 > 398.11 > 1000.00 > 794.33 > 6309.57 > 7943.28 > 7943.28 > 1584.89 > 501.19 > 6309.57 $$$$ 103905265 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 6 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 3 25 2 0 0 0 0 M END > 3187 > 103905265 > 195 > 9 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 339.35 > 0.95 > 7 > 2 > 89.55 > 0.04 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 501.19 > 6309.57 > 10000.00 > 10000.00 > 5011.87 > 10000.00 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 794.33 > 7943.28 > 6309.57 > 7943.28 > 3981.07 > 1000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905266 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 2 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 15 29 1 0 0 0 0 29 30 2 0 0 0 0 13 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 8 33 1 0 0 0 0 11 33 2 0 0 0 0 M END > 3189 > 103905266 > 195 > 9 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 487.34 > 4.67 > 7 > 2 > 102.32 > 0.07 > 7943.28 > 2511.89 > 1258.93 > 3981.07 > 5011.87 > 398.11 > 2511.89 > 794.33 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 794.33 > 158.49 > 316.23 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 25.12 > 6309.57 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 251.19 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 630.96 $$$$ 103905267 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 16 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 15 31 1 0 0 0 0 31 32 2 0 0 0 0 13 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 8 35 1 0 0 0 0 11 35 2 0 0 0 0 M END > 3190 > 103905267 > 195 > 9 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 497.52 > 2.04 > 9 > 3 > 162.47 > 0.03 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1584.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 7943.28 > 100.00 > 1584.89 > 1258.93 > 794.33 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 501.19 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 199.53 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 5011.87 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 1995.26 > 1584.89 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1000.00 > 1258.93 > 10000.00 $$$$ 103905268 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 4 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 20 28 2 0 0 0 0 28 29 1 0 0 0 0 17 29 2 0 0 0 0 M END > 3191 > 103905268 > 11646704 > PubChem > 195 > 9 > O=C1C(=C(Nc2ccc3[nH]ncc3c2)C1=O)NCc4ccccc4 > 385.42 > 2.86 > 6 > 2 > 80.32 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 794.33 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 794.33 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 63.10 > 1584.89 > 7943.28 > 1584.89 > 7943.28 > 1258.93 > 10000.00 > 630.96 $$$$ 103905269 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 10 20 2 0 0 0 0 20 21 1 0 0 0 0 7 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 M END > 3192 > 103905269 > MFCD08676575 > ACD > 196 > 3 > o1cccc1c2nc3ccccc3nc2c4occc4 > 348.36 > 3.3 > 3 > 1 > 84.4 > 0.05 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 1584.89 > 5011.87 > 2511.89 > 6309.57 > 630.96 > 1995.26 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1000.00 > 1584.89 > 3981.07 > 1995.26 > 6309.57 > 3162.28 > 7943.28 > 1995.26 > 7943.28 > 3981.07 > 3981.07 > 7943.28 > 5011.87 > 794.33 > 1995.26 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1258.93 > 3981.07 > 10000.00 > 398.11 > 7943.28 > 5011.87 > 3162.28 > 2511.89 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 7943.28 > 1584.89 > 2511.89 > 7943.28 > 10000.00 > 3162.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 3162.28 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 158.49 > 7943.28 > 251.19 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 10000.00 $$$$ 103905270 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 14 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 12 22 2 0 0 0 0 22 23 1 0 0 0 0 9 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 M END > 3193 > 103905270 > 2213120 > PubChem > 196 > 3 > o1cccc1c2nc3ccccc3nc2c4occc4 > 376.41 > 4 > 3 > 1 > 84.4 > 0.09 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 5011.87 > 398.11 > 501.19 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3162.28 > 3981.07 > 7943.28 > 5011.87 > 5011.87 > 3981.07 > 630.96 > 7943.28 > 6309.57 > 10000.00 > 6309.57 > 794.33 > 3981.07 > 1584.89 > 5011.87 > 3162.28 > 7943.28 > 1995.26 > 7943.28 > 3162.28 > 3981.07 > 5011.87 > 5011.87 > 1000.00 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 1995.26 > 3162.28 > 10000.00 > 501.19 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 7943.28 > 10000.00 > 1995.26 > 10000.00 > 5011.87 > 7943.28 > 3162.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 794.33 > 316.23 > 7943.28 > 794.33 > 6309.57 > 7943.28 > 7943.28 > 2511.89 > 10000.00 $$$$ 103905271 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 17 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 11 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 26 30 2 0 0 0 0 M END > 3194 > 103905271 > 5018815 > PubChem > 196 > 3 > o1cccc1c2nc3ccccc3nc2c4occc4 > 404.46 > 4.75 > 3 > 1 > 84.4 > 0.03 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 7943.28 > 5011.87 > 5011.87 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 1258.93 > 10000.00 > 7943.28 > 1000.00 > 3981.07 > 1584.89 > 3162.28 > 1258.93 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 5011.87 > 6309.57 > 10000.00 > 501.19 > 3162.28 > 5011.87 > 5011.87 > 7943.28 > 3162.28 > 2511.89 > 2511.89 > 10000.00 > 7943.28 > 1000.00 > 2511.89 > 1995.26 > 3162.28 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 5011.87 > 3981.07 > 7943.28 > 3981.07 > 1584.89 > 2511.89 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 3162.28 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 3162.28 > 1258.93 > 1584.89 > 630.96 > 6309.57 > 5011.87 > 7943.28 > 398.11 > 1584.89 > 3981.07 > 10000.00 $$$$ 103905272 Marvin 03131108150D 26 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 3 20 2 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 3196 > 103905272 > 197 > 3 > C(Nc1nc(Nc2cc([nH]n2)C3CC3)c4sccc4n1)c5ccccc5 > 362.45 > 4.12 > 5 > 3 > 78.52 > 1 > 39.81 > 398.11 > 5.01 > 31.62 > 10.00 > 7.94 > 79.43 > 2.00 > 31.62 > 251.19 > 10.00 > 63.10 > 79.43 > 50.12 > 3.98 > 63.10 > 199.53 > 5.01 > 7.94 > 501.19 > 100.00 > 125.89 > 125.89 > 630.96 > 3.98 > 794.33 > 3.16 > 1.00 > 1.58 > 158.49 > 63.10 > 100.00 > 12.59 > 63.10 > 630.96 > 10.00 > 158.49 $$$$ 103905273 Marvin 03131108150D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 19 23 2 0 0 0 0 M END > 3200 > 103905273 > 198 > 6 > C(C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34 > 306.37 > 2.88 > 4 > 1 > 83.18 > 0.25 > 3981.07 > 3162.28 > 1584.89 > 1995.26 > 2511.89 > 3981.07 > 125.89 > 1258.93 > 794.33 > 1584.89 > 3981.07 > 3162.28 > 5011.87 > 398.11 > 1584.89 > 2511.89 > 2511.89 > 2511.89 > 3.16 > 158.49 > 2511.89 > 3981.07 > 79.43 > 100.00 > 2511.89 > 3981.07 > 2511.89 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 1995.26 > 6309.57 > 1584.89 > 100.00 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 630.96 > 199.53 > 3162.28 > 794.33 > 1258.93 > 1995.26 > 3162.28 > 3162.28 > 125.89 > 2511.89 > 501.19 > 6309.57 > 501.19 > 316.23 > 3162.28 > 3162.28 > 79.43 > 3981.07 $$$$ 103905274 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 14 18 2 0 0 0 0 M END > 3201 > 103905274 > 198 > 6 > C(C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34 > 237.26 > 2.23 > 3 > 1 > 58.64 > 0 > 63095.73 > 50118.72 > 19952.62 > 63095.73 > 50118.72 > 63095.73 > 19952.62 > 19952.62 > 63095.73 > 39810.72 > 39810.72 > 63095.73 > 63095.73 > 100000.00 > 50118.72 > 79432.82 > 15848.93 > 12589.25 > 39810.72 > 79432.82 > 25118.86 > 50118.72 > 79432.82 > 79432.82 > 50118.72 > 31622.78 > 31622.78 > 79432.82 > 15848.93 > 39810.72 > 79432.82 > 39810.72 > 79432.82 > 39810.72 > 79432.82 > 63095.73 > 39810.72 > 63095.73 > 63095.73 > 2511.89 > 39810.72 > 63095.73 > 79432.82 > 50118.72 > 79432.82 $$$$ 103905275 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 13 17 2 0 0 0 0 M END > 3202 > 103905275 > 198 > 6 > C(C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34 > 227.24 > 3.18 > 2 > 1 > 41.57 > 0.06 > 6309.57 > 50118.72 > 63095.73 > 1995.26 > 3162.28 > 19952.62 > 3162.28 > 3981.07 > 794.33 > 7943.28 > 25118.86 > 25118.86 > 6309.57 > 6309.57 > 6309.57 > 7943.28 > 25118.86 > 2511.89 > 3981.07 > 1000.00 > 398.11 > 100000.00 > 1258.93 > 3981.07 > 63095.73 > 7943.28 > 39810.72 > 2511.89 > 79432.82 > 100000.00 > 7943.28 > 50118.72 > 12589.25 > 2511.89 > 63095.73 > 10000.00 > 12589.25 > 7943.28 > 2511.89 > 3981.07 > 10000.00 > 50118.72 > 25118.86 > 79.43 > 50118.72 > 100000.00 > 5011.87 > 50118.72 > 6309.57 > 15848.93 > 15848.93 > 12589.25 $$$$ 103905276 Marvin 03131108150D 23 26 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 19 23 2 0 0 0 0 M END > 3203 > 103905276 > 25126797 > PubChem > 198 > 6 > C(C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34 > 306.37 > 2.88 > 4 > 1 > 83.18 > 0.21 > 3981.07 > 3981.07 > 1584.89 > 1584.89 > 2511.89 > 3162.28 > 100.00 > 1995.26 > 1584.89 > 2511.89 > 3981.07 > 3162.28 > 6309.57 > 1000.00 > 3162.28 > 3981.07 > 2511.89 > 1258.93 > 0.79 > 100.00 > 2511.89 > 6309.57 > 100.00 > 31.62 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 1995.26 > 2511.89 > 2511.89 > 1995.26 > 6309.57 > 2511.89 > 199.53 > 3162.28 > 2511.89 > 3162.28 > 5011.87 > 316.23 > 100.00 > 3981.07 > 1584.89 > 1584.89 > 630.96 > 3162.28 > 3162.28 > 316.23 > 2511.89 > 1258.93 > 6309.57 > 398.11 > 158.49 > 3162.28 > 3981.07 > 199.53 > 3981.07 $$$$ 103905277 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 9 21 2 0 0 0 0 15 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 3211 > 103905277 > MFCD00894265 > ACD > 201 > 4 > O=C1C=C(Oc2c(cccc12)C3CCNCC3)c4ccccc4 > 401.84 > 3.11 > 6 > 3 > 90.23 > 0.15 > 100.00 > 2.00 > 0.63 > 6309.57 > 3162.28 > 2511.89 > 5011.87 > 3162.28 > 794.33 > 125.89 > 3981.07 > 1995.26 > 2511.89 > 3162.28 > 2511.89 > 794.33 > 398.11 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 5011.87 > 3981.07 > 3162.28 > 1000.00 > 630.96 > 3162.28 > 3981.07 > 1000.00 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 1995.26 > 794.33 > 2511.89 > 3981.07 > 316.23 > 79.43 > 3162.28 > 3981.07 > 1995.26 > 6309.57 > 1258.93 > 5011.87 > 1584.89 > 794.33 > 3162.28 > 2511.89 > 1258.93 > 2511.89 > 1584.89 > 3162.28 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1000.00 > 1995.26 > 6309.57 > 10000.00 > 6309.57 > 1995.26 > 251.19 > 3162.28 > 1584.89 > 3162.28 > 1995.26 > 1000.00 > 630.96 > 1258.93 > 39.81 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3981.07 > 2511.89 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 6309.57 > 3981.07 > 5011.87 > 5011.87 > 1258.93 > 7943.28 > 1258.93 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 31.62 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1000.00 > 1584.89 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 3981.07 > 398.11 > 501.19 > 10000.00 > 501.19 > 7943.28 > 1584.89 > 316.23 > 1995.26 > 1584.89 > 1584.89 > 1000.00 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 794.33 > 3981.07 > 630.96 > 3981.07 > 2511.89 > 3981.07 > 25.12 > 1584.89 > 3981.07 > 1995.26 $$$$ 103905278 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 13 20 2 0 0 0 0 20 21 1 0 0 0 0 9 21 1 0 0 0 0 M END > 3212 > 103905278 > MFCD00016936 > ACD > 201 > 4 > O=C1C=C(Oc2c(cccc12)C3CCNCC3)c4ccccc4 > 284.26 > 2.64 > 5 > 2 > 75.99 > 0.5 > 630.96 > 1258.93 $$$$ 103905279 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 9 21 2 0 0 0 0 15 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 3213 > 103905279 > MFCD00894265 > ACD > 201 > 4 > O=C1C=C(Oc2c(cccc12)C3CCNCC3)c4ccccc4 > 401.84 > 3.11 > 6 > 3 > 90.23 > 0.33 > 100.00 > 2.00 > 0.63 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 3162.28 > 1995.26 > 1000.00 > 630.96 > 1258.93 > 39.81 > 31.62 > 5011.87 > 1000.00 > 630.96 > 3981.07 > 2511.89 > 3981.07 > 25.12 > 1584.89 > 3981.07 > 1995.26 $$$$ 103905280 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 10 25 1 0 0 0 0 M END > 3214 > 103905280 > MFCD00016929 > ACD > 201 > 4 > O=C1C=C(Oc2c(cccc12)C3CCNCC3)c4ccccc4 > 344.32 > 2.6 > 7 > 2 > 94.45 > 0.67 > 794.33 > 39.81 > 1000.00 $$$$ 103905281 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 2 19 2 0 0 0 0 M END > 3215 > 103905281 > MFCD07784499 > ACD > 202 > 1 > c1ccc2c(c1)ncc3nccn23 > 255.32 > 1 > 4 > 2 > 68.23 > 0 > 7943.28 > 3981.07 > 1995.26 > 7943.28 > 1995.26 > 3981.07 > 3981.07 > 6309.57 $$$$ 103905282 Marvin 03131108150D 10 11 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 M END > 3222 > 103905282 > MFCD01316189 > ACD > 204 > 5 > c1ncc2ccsc2n1 > 151.19 > 0.9 > 3 > 1 > 51.8 > 0 > 39810.72 > 10000.00 > 7943.28 > 7943.28 > 50118.72 > 12589.25 > 7943.28 > 15848.93 > 3981.07 > 3162.28 > 31622.78 > 25118.86 > 79432.82 > 39810.72 > 15848.93 > 100000.00 > 39810.72 > 79432.82 > 50118.72 > 100000.00 > 3981.07 > 12589.25 > 19952.62 > 15848.93 > 63095.73 > 19952.62 > 25118.86 > 39810.72 > 25118.86 > 39810.72 > 15848.93 > 63095.73 > 25118.86 > 25118.86 > 19952.62 > 50118.72 > 31622.78 > 63095.73 > 25118.86 > 31622.78 > 31622.78 > 19952.62 > 19952.62 > 31622.78 > 1584.89 > 25118.86 > 39810.72 > 25118.86 > 63095.73 > 7943.28 > 19952.62 > 50118.72 $$$$ 103905283 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 3223 > 103905283 > 404051 > PubChem > 204 > 5 > c1ncc2ccsc2n1 > 210.23 > 1.68 > 3 > 1 > 56.21 > 0.03 > 79432.82 > 25118.86 > 10000.00 > 1584.89 > 794.33 > 19952.62 > 12589.25 > 15848.93 > 7943.28 > 100000.00 > 6309.57 > 31622.78 > 100000.00 > 15848.93 > 79432.82 > 25118.86 > 63095.73 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 19952.62 > 15848.93 > 19952.62 > 12589.25 > 15848.93 > 25118.86 > 19952.62 > 7943.28 $$$$ 103905284 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 6 15 1 0 0 0 0 9 15 2 0 0 0 0 M END > 3224 > 103905284 > 24203040 > PubChem > 204 > 5 > c1ncc2ccsc2n1 > 218.24 > 0.55 > 6 > 2 > 103.6 > 0.18 > 7943.28 > 199.53 > 2511.89 > 1000.00 > 398.11 > 79.43 > 5011.87 > 398.11 > 2511.89 > 794.33 > 199.53 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 2511.89 > 3981.07 > 1584.89 > 794.33 > 3162.28 > 3981.07 > 7943.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1584.89 > 6309.57 > 1584.89 > 794.33 > 1584.89 > 1584.89 > 794.33 > 316.23 > 2511.89 > 316.23 > 501.19 > 10000.00 > 1995.26 > 12.59 > 3162.28 > 1584.89 > 7943.28 > 398.11 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 398.11 > 158.49 > 3981.07 > 1584.89 > 1584.89 > 3162.28 > 1584.89 > 1584.89 > 2511.89 > 2511.89 > 10000.00 > 794.33 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 1000.00 > 1258.93 > 1995.26 > 7943.28 > 5011.87 > 630.96 > 6309.57 > 3981.07 > 1258.93 > 501.19 > 7943.28 > 6309.57 > 1000.00 > 1995.26 > 501.19 > 1995.26 > 39.81 > 1584.89 > 1584.89 > 2511.89 > 794.33 > 316.23 > 6309.57 > 1995.26 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 3981.07 > 1584.89 > 1000.00 > 3981.07 > 50.12 > 10000.00 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 251.19 > 3981.07 > 1995.26 > 1258.93 > 1584.89 > 3162.28 > 6309.57 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 1000.00 > 630.96 $$$$ 103905285 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 M END > 3225 > 103905285 > 21814735 > PubChem > 204 > 5 > c1ncc2ccsc2n1 > 187.2 > 1.1 > 5 > 2 > 90.71 > 0 > 19952.62 > 39810.72 $$$$ 103905286 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 17 27 1 0 0 0 0 9 27 2 0 0 0 0 13 27 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 M END > 3226 > 103905286 > 204 > 5 > c1ncc2ccsc2n1 > 444.44 > 2.76 > 8 > 2 > 123.53 > 0 > 1258.93 > 1258.93 $$$$ 103905287 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 6 17 2 0 0 0 0 17 18 1 0 0 0 0 3 18 2 0 0 0 0 M END > 3227 > 103905287 > 205 > 1 > O=C1NCCc2cc3ccccc3nc12 > 278.76 > 2.93 > 3 > 1 > 41.99 > 0.08 > 7943.28 > 2511.89 > 2511.89 > 2511.89 > 501.19 > 5011.87 > 5011.87 > 2511.89 > 158.49 > 398.11 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 100.00 > 398.11 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 2511.89 > 1584.89 > 1584.89 > 7943.28 > 501.19 > 630.96 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 794.33 > 3162.28 > 3981.07 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905288 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 16 2 0 0 0 0 7 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 17 23 1 0 0 0 0 M END > 3228 > 103905288 > 206 > 6 > O=C1C=CNc2nc(ccc12)N3CCCC3 > 336.77 > -1.64 > 7 > 3 > 108.55 > 0.01 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 125.89 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103905289 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 14 1 0 0 0 0 5 14 2 0 0 0 0 M END > 3229 > 103905289 > 206 > 6 > O=C1C=CNc2nc(ccc12)N3CCCC3 > 210.21 > 0.22 > 5 > 2 > 79.28 > 0.03 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 1584.89 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905290 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > 3230 > 103905290 > 206 > 6 > O=C1C=CNc2nc(ccc12)N3CCCC3 > 348.33 > 0.21 > 7 > 3 > 111.63 > 0 > 6309.57 > 1000.00 $$$$ 103905291 Marvin 03131108150D 22 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 2 16 2 0 0 0 0 7 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 17 22 1 0 0 0 0 M END > 3231 > 103905291 > 10470395 > PubChem > 206 > 6 > O=C1C=CNc2nc(ccc12)N3CCCC3 > 306.29 > -2.29 > 7 > 3 > 108.55 > 0 > 3162.28 > 6309.57 > 5011.87 > 1995.26 > 7943.28 > 1995.26 $$$$ 103905292 Marvin 03131108150D 25 27 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > 3232 > 103905292 > 206 > 6 > O=C1C=CNc2nc(ccc12)N3CCCC3 > 348.33 > 0.21 > 7 > 3 > 111.63 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 3162.28 > 100000.00 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 251.19 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905293 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 8 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 3233 > 103905293 > 9977114 > PubChem > 206 > 6 > O=C1C=CNc2nc(ccc12)N3CCCC3 > 381.22 > -1.54 > 7 > 3 > 94.56 > 0.02 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 794.33 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905294 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 15 29 2 0 0 0 0 M CHG 2 1 -1 2 1 M END > 3239 > 103905294 > MFCD00340537 > ACD > 210 > 1 > O=C(NN=Cc1oc(Sc2nc3ccccc3[nH]2)cc1)c4ccccc4 > 407.4 > 4.27 > 6 > 2 > 129.1 > 0.04 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 10000.00 > 794.33 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 501.19 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 251.19 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103905295 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 2 0 0 0 0 M END > 3240 > 103905295 > 44186879 > PubChem > 211 > 5 > C(c1cn(nn1)c2ccc3[nH]ncc3c2)n4nnc5ccccc45 > 243.26 > 1.64 > 4 > 2 > 79.62 > 0.04 > 10000.00 > 15848.93 > 10000.00 > 63095.73 > 6309.57 > 39810.72 > 10000.00 > 1995.26 > 5011.87 > 1995.26 > 39810.72 > 79432.82 > 50118.72 > 100000.00 > 19952.62 > 12589.25 > 12589.25 > 31622.78 > 31622.78 > 39810.72 > 15848.93 > 12589.25 > 15848.93 > 19952.62 > 25118.86 > 50118.72 > 39810.72 > 19952.62 > 39810.72 > 79432.82 > 25118.86 > 100000.00 > 63095.73 > 50118.72 > 50118.72 > 6309.57 > 10000.00 > 50118.72 > 39810.72 > 19952.62 > 50118.72 > 25118.86 > 794.33 > 39810.72 > 31622.78 > 25118.86 > 79432.82 > 79432.82 > 25118.86 > 79.43 > 39810.72 > 79432.82 > 25118.86 > 63095.73 > 5011.87 > 79432.82 $$$$ 103905296 Marvin 03131108150D 24 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 2 0 0 0 0 1 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 3242 > 103905296 > 44186884 > PubChem > 211 > 5 > C(c1cn(nn1)c2ccc3[nH]ncc3c2)n4nnc5ccccc45 > 316.32 > 2.84 > 5 > 1 > 90.1 > 0.09 > 7943.28 > 2511.89 > 1258.93 > 316.23 > 5011.87 > 2511.89 > 794.33 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 3981.07 > 501.19 > 50.12 > 2511.89 > 794.33 > 3162.28 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 5011.87 > 7943.28 > 1584.89 > 3981.07 > 1000.00 > 10000.00 > 10000.00 > 794.33 > 3981.07 > 1584.89 > 7943.28 > 10000.00 > 1995.26 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 630.96 $$$$ 103905297 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 M END > 3245 > 103905297 > 459567 > PubChem > 212 > 1 > O=C1NN(C=C1)c2ccccn2 > 176.18 > 0.18 > 4 > 2 > 71.25 > 0.02 > 19952.62 > 5011.87 > 3981.07 > 2511.89 > 50118.72 > 15848.93 > 19952.62 > 19952.62 > 1995.26 > 3981.07 > 31622.78 > 19952.62 > 15848.93 > 50118.72 > 15848.93 > 31622.78 > 19952.62 > 79432.82 > 15848.93 > 39810.72 > 39810.72 > 1584.89 > 6309.57 > 3981.07 > 79432.82 > 39810.72 > 10000.00 > 63095.73 > 39810.72 > 31622.78 > 50118.72 > 3162.28 > 15848.93 > 100000.00 > 25118.86 > 63095.73 > 12589.25 > 31622.78 > 50118.72 > 15848.93 > 15848.93 > 10000.00 > 19952.62 > 10000.00 > 39810.72 > 12589.25 > 79432.82 > 39810.72 > 25118.86 > 7943.28 > 7943.28 > 7943.28 > 501.19 > 6309.57 > 31622.78 > 31622.78 > 19952.62 > 15848.93 > 6309.57 > 12589.25 > 50118.72 > 15848.93 $$$$ 103905298 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 26 33 2 0 0 0 0 M END > 3246 > 103905298 > 213 > 7 > O=C1N(N=CC1=Cc2ccc3nc4ccccc4n3c2)c5ccccc5 > 476.31 > 5.53 > 5 > 1 > 93.99 > 0.11 > 7943.28 > 7943.28 > 6309.57 > 1000.00 > 5011.87 > 2511.89 > 7943.28 > 794.33 > 7943.28 > 10000.00 > 1995.26 > 1258.93 > 3162.28 > 3981.07 > 1995.26 > 1000.00 > 5011.87 > 5011.87 > 794.33 > 316.23 > 7943.28 > 6309.57 > 398.11 > 10000.00 > 1258.93 > 501.19 > 3981.07 > 2511.89 > 3162.28 > 7943.28 > 3981.07 > 1258.93 > 3981.07 > 3981.07 > 5011.87 > 5011.87 > 316.23 > 398.11 > 7943.28 > 10000.00 > 6309.57 > 1000.00 > 7943.28 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 1584.89 > 1000.00 > 5011.87 > 6309.57 > 1258.93 > 1995.26 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3162.28 > 2511.89 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 3981.07 > 794.33 > 1258.93 > 7943.28 > 1258.93 > 2511.89 > 2511.89 > 10000.00 > 1258.93 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 501.19 > 7943.28 > 501.19 > 6309.57 > 2511.89 > 7943.28 > 3981.07 > 501.19 > 6309.57 $$$$ 103905299 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 M END > 3247 > 103905299 > MFCD01363529 > ACD > 213 > 7 > O=C1N(N=CC1=Cc2ccc3nc4ccccc4n3c2)c5ccccc5 > 451.43 > 3.83 > 7 > 2 > 131.29 > 0.04 > 7943.28 > 7943.28 > 6309.57 > 3162.28 > 5011.87 > 7943.28 > 5011.87 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 7943.28 > 5011.87 > 5011.87 > 1584.89 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 5011.87 > 3981.07 > 10000.00 > 2511.89 > 3162.28 > 100000.00 > 316.23 > 2511.89 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 501.19 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 3981.07 > 7943.28 > 316.23 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 794.33 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 1258.93 > 3162.28 > 3981.07 > 10000.00 $$$$ 103905300 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 2 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 M END > 3248 > 103905300 > MFCD00425321 > ACD > 213 > 7 > O=C1N(N=CC1=Cc2ccc3nc4ccccc4n3c2)c5ccccc5 > 251.24 > 2.76 > 4 > 1 > 78.39 > 0.16 > 7943.28 > 2511.89 > 1000.00 > 501.19 > 5011.87 > 630.96 > 398.11 > 3981.07 > 3162.28 > 1000.00 > 1584.89 > 100.00 > 7943.28 > 2511.89 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 158.49 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 794.33 > 3162.28 > 398.11 > 1258.93 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 794.33 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 316.23 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 1258.93 > 1584.89 > 7943.28 > 63.10 > 7943.28 > 10000.00 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 794.33 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905301 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 26 31 2 0 0 0 0 M END > 3249 > 103905301 > 213 > 7 > O=C1N(N=CC1=Cc2ccc3nc4ccccc4n3c2)c5ccccc5 > 407.42 > 4.2 > 5 > 1 > 93.99 > 0.04 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 10000.00 > 5011.87 > 1000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3162.28 > 10000.00 > 1995.26 > 794.33 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 3162.28 > 2511.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 501.19 > 6309.57 > 3981.07 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 10000.00 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 $$$$ 103905302 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 26 32 2 0 0 0 0 M END > 3250 > 103905302 > MFCD01158124 > ACD > 213 > 7 > O=C1N(N=CC1=Cc2ccc3nc4ccccc4n3c2)c5ccccc5 > 486.32 > 4.95 > 5 > 1 > 93.99 > 0.04 > 7943.28 > 5011.87 > 6309.57 > 1995.26 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 1000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 630.96 > 3162.28 > 3162.28 > 794.33 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 5011.87 > 3162.28 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 7943.28 > 398.11 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 2511.89 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103905303 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 12 20 1 0 0 0 0 M END > 3251 > 103905303 > MFCD01102235 > ACD > 213 > 7 > O=C1N(N=CC1=Cc2ccc3nc4ccccc4n3c2)c5ccccc5 > 265.31 > 3.07 > 4 > 2 > 65.15 > 0.03 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 3981.07 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905304 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 9 22 2 0 0 0 0 22 23 1 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 M END > 3252 > 103905304 > 213 > 7 > O=C1N(N=CC1=Cc2ccc3nc4ccccc4n3c2)c5ccccc5 > 426.42 > 3.95 > 6 > 2 > 107.5 > 0 > 6309.57 > 5011.87 > 1584.89 $$$$ 103905305 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 2 0 0 0 0 22 23 1 0 0 0 0 15 23 2 0 0 0 0 M END > 3253 > 103905305 > 410942 > MDDR > 214 > 1 > O=C1SN(C(=O)N1Cc2ccccc2)c3ccc4OCOc4c3 > 328.34 > 3.49 > 5 > 0 > 59.08 > 0 > 3162.28 > 1258.93 > 1995.26 $$$$ 103905306 Marvin 03131108150D 12 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 6 12 1 0 0 0 0 M END > 3256 > 103905306 > MFCD09954861 > ACD > 216 > 7 > c1ccc2sccc2c1 > 180.59 > 1.41 > 2 > 1 > 41.46 > 0.04 > 19952.62 > 2511.89 > 7943.28 > 39810.72 > 10000.00 > 12589.25 > 1584.89 > 3162.28 > 10000.00 > 10000.00 > 5011.87 > 25118.86 > 19952.62 > 79432.82 > 12589.25 > 15848.93 > 10000.00 > 79432.82 > 1584.89 > 2511.89 > 50118.72 > 79432.82 > 10000.00 > 12589.25 > 19952.62 > 25118.86 > 63095.73 > 25118.86 > 25118.86 > 15848.93 > 1000.00 > 25118.86 > 31622.78 > 10000.00 > 6309.57 > 7943.28 > 3981.07 > 12589.25 > 5011.87 > 31622.78 > 10000.00 > 10000.00 > 79432.82 > 3162.28 > 501.19 > 15848.93 > 39810.72 > 25118.86 > 15848.93 > 15848.93 > 7943.28 > 39810.72 > 12589.25 > 316.23 $$$$ 103905307 Marvin 03131108150D 12 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 M END > 3257 > 103905307 > MFCD01219541 > ACD > 216 > 7 > c1ccc2sccc2c1 > 225.04 > 1.5 > 2 > 1 > 41.46 > 0 > 79432.82 > 25118.86 > 50118.72 > 19952.62 > 19952.62 > 15848.93 > 79432.82 > 7943.28 > 31622.78 > 79432.82 > 39810.72 > 1584.89 > 50118.72 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 19952.62 > 19952.62 > 25118.86 > 19952.62 $$$$ 103905308 Marvin 03131108150D 15 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 6 13 2 0 0 0 0 13 14 1 0 0 0 0 4 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 3258 > 103905308 > 216 > 7 > c1ccc2sccc2c1 > 305.58 > 2.65 > 2 > 2 > 69.11 > 0.16 > 7943.28 > 501.19 > 1995.26 > 5011.87 > 1258.93 > 125.89 > 5011.87 > 398.11 > 794.33 > 1995.26 > 2511.89 > 630.96 > 1584.89 > 1584.89 > 1584.89 > 2511.89 > 1584.89 > 6309.57 > 316.23 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1258.93 > 630.96 > 2511.89 > 630.96 > 1584.89 > 1584.89 > 1258.93 > 794.33 > 7943.28 > 1000.00 > 1584.89 > 2511.89 > 1995.26 > 79.43 > 3162.28 > 1584.89 > 7943.28 > 1000.00 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 630.96 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 1584.89 > 1995.26 > 251.19 > 3162.28 > 5011.87 > 1584.89 > 1995.26 > 2511.89 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 10000.00 > 316.23 > 501.19 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 3981.07 > 398.11 > 7943.28 > 7943.28 > 1258.93 > 501.19 > 1995.26 > 1995.26 > 1000.00 > 1584.89 > 1584.89 > 501.19 > 1258.93 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 794.33 > 1584.89 > 2511.89 > 3981.07 > 630.96 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1584.89 > 1995.26 > 1000.00 > 1000.00 > 1584.89 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 794.33 > 3162.28 > 1258.93 > 1995.26 $$$$ 103905309 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 7 16 2 0 0 0 0 M END > 3259 > 103905309 > 216 > 7 > c1ccc2sccc2c1 > 271.12 > 3.23 > 2 > 1 > 41.46 > 0.13 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 158.49 > 100.00 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1000.00 > 3981.07 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 794.33 > 5011.87 > 125.89 > 5011.87 > 7943.28 > 1995.26 > 630.96 > 1584.89 > 1258.93 > 3981.07 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 1000.00 > 100.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 12.59 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 158.49 > 2511.89 > 1995.26 > 1000.00 > 10000.00 > 6309.57 > 1584.89 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 5011.87 > 3981.07 > 5011.87 > 125.89 > 5011.87 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 199.53 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 794.33 > 794.33 > 1995.26 > 501.19 > 1258.93 > 1584.89 > 7943.28 > 125.89 > 1000.00 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 316.23 > 1584.89 > 10000.00 > 7943.28 > 2511.89 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1000.00 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 1000.00 > 3981.07 > 1000.00 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 316.23 > 2511.89 > 3981.07 > 1258.93 > 630.96 > 10000.00 > 630.96 $$$$ 103905310 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 4 14 1 0 0 0 0 7 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 M END > 3260 > 103905310 > 216 > 7 > c1ccc2sccc2c1 > 330.58 > 4.04 > 3 > 0 > 38.65 > 0.06 > 1584.89 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 251.19 > 251.19 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1995.26 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 251.19 > 1258.93 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 5011.87 > 1584.89 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 39.81 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 199.53 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 3162.28 > 5011.87 > 10000.00 > 1258.93 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 100.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 6309.57 > 50.12 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905311 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 1 0 0 0 0 6 15 2 0 0 0 0 M END > 3261 > 103905311 > 216 > 7 > c1ccc2sccc2c1 > 220.25 > 0.71 > 3 > 1 > 59.28 > 0 > 25118.86 > 63095.73 > 79432.82 > 63095.73 > 50118.72 > 50118.72 > 25118.86 > 12589.25 > 50118.72 > 50118.72 > 39810.72 > 79432.82 > 100000.00 > 100000.00 > 31622.78 > 50118.72 > 39810.72 > 79432.82 > 63095.73 > 3162.28 > 31622.78 > 79432.82 > 39810.72 > 2511.89 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 100000.00 > 79432.82 $$$$ 103905312 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 3262 > 103905312 > 216 > 7 > c1ccc2sccc2c1 > 296.27 > 3.46 > 2 > 1 > 41.46 > 0 > 1258.93 > 1995.26 > 2511.89 $$$$ 103905313 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 17 24 2 0 0 0 0 24 25 1 0 0 0 0 14 25 2 0 0 0 0 19 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 26 32 2 0 0 0 0 32 33 1 0 0 0 0 12 34 2 0 0 0 0 34 35 1 0 0 0 0 9 35 2 0 0 0 0 M END > 3263 > 103905313 > 240599 > MDDR > 217 > 1 > O=C1Nc2nc(Nc3ccccc3)ncc2C=C1c4ccccc4 > 512.43 > 5.28 > 6 > 1 > 70.59 > 0.53 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 0.63 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 5.01 > 39.81 > 794.33 > 1.58 > 3981.07 > 3981.07 > 3981.07 > 1995.26 > 2511.89 > 39.81 > 398.11 > 7.94 > 1.26 > 251.19 > 398.11 > 50.12 > 158.49 > 398.11 > 79.43 > 3.16 > 158.49 > 398.11 > 398.11 > 2511.89 > 1584.89 > 2511.89 > 630.96 > 2.00 > 0.79 > 6309.57 > 316.23 > 1000.00 > 63.10 > 2511.89 > 2511.89 > 501.19 > 7.94 > 1995.26 > 501.19 > 2511.89 > 1584.89 > 6.31 > 3162.28 > 3.98 > 2511.89 > 158.49 > 1995.26 > 794.33 > 3162.28 > 3162.28 > 3981.07 > 31.62 > 5011.87 > 1000.00 > 7.94 > 79.43 > 0.50 > 3981.07 > 10.00 > 2511.89 > 7943.28 > 3981.07 > 0.50 > 1.26 > 1.58 $$$$ 103905314 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 M END > 3265 > 103905314 > 219 > 1 > O=C(Nc1cccc2cnccc12)C=Cc3ccccc3 > 353.21 > 3.59 > 2 > 1 > 41.99 > 0 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 1995.26 > 3162.28 > 2511.89 > 3162.28 > 1584.89 $$$$ 103905315 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 17 25 2 0 0 0 0 25 26 1 0 0 0 0 8 27 2 0 0 0 0 27 28 1 0 0 0 0 6 28 2 0 0 0 0 28 29 1 0 0 0 0 2 29 2 0 0 0 0 M END > 3266 > 103905315 > 220 > 5 > O=C(Nc1ccc(cc1)c2nn(C3CCCCC3)c4ncncc24)c5cc6ccccc6[nH]5 > 390.41 > 3.76 > 4 > 3 > 107.17 > 0.12 > 7943.28 > 7943.28 > 398.11 > 6309.57 > 1258.93 > 6309.57 > 158.49 > 25.12 > 794.33 > 63.10 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 100.00 > 1000.00 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 501.19 > 316.23 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 100.00 > 1584.89 > 7943.28 > 398.11 > 1584.89 > 10000.00 > 1584.89 > 6309.57 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1995.26 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1258.93 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 1995.26 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 158.49 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 3981.07 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 79.43 > 3981.07 > 10000.00 > 1584.89 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 50.12 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 398.11 > 1995.26 > 794.33 > 1000.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 100.00 $$$$ 103905316 Marvin 03131108150D 46 52 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 24 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 22 46 1 0 0 0 0 40 46 2 0 0 0 0 M END > 3267 > 103905316 > 369043 > MDDR > 220 > 5 > O=C(Nc1ccc(cc1)c2nn(C3CCCCC3)c4ncncc24)c5cc6ccccc6[nH]5 > 621.73 > 3.92 > 8 > 2 > 136.43 > 0.22 > 7943.28 > 794.33 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 1.00 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 31.62 > 3162.28 > 3981.07 > 199.53 > 1995.26 > 5011.87 > 501.19 > 10000.00 > 10000.00 > 7943.28 > 398.11 > 7943.28 > 158.49 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 25.12 > 50.12 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 158.49 > 7943.28 > 794.33 > 10000.00 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3.16 > 7943.28 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 50.12 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 158.49 $$$$ 103905317 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 15 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 21 25 2 0 0 0 0 7 26 1 0 0 0 0 2 26 2 0 0 0 0 M END > 3273 > 103905317 > MFCD01339640 > ACD > 223 > 1 > O=C(Nc1ccccc1)c2cc(nc3ccccc23)c4occc4 > 342.39 > 5.12 > 2 > 1 > 55.13 > 0.14 > 3981.07 > 1000.00 > 398.11 > 316.23 > 3981.07 > 1995.26 > 5011.87 > 630.96 > 1000.00 > 1584.89 > 3162.28 > 3162.28 > 6309.57 > 794.33 > 3981.07 > 1584.89 > 3162.28 > 5011.87 > 6309.57 > 316.23 > 1584.89 > 1000.00 > 3162.28 > 3162.28 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 1258.93 > 1000.00 > 3981.07 > 2511.89 > 3981.07 > 1995.26 > 1258.93 > 1995.26 > 1584.89 > 1000.00 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 3162.28 > 1000.00 > 3981.07 > 3162.28 > 316.23 > 398.11 > 630.96 > 6309.57 > 3981.07 > 2511.89 > 3162.28 > 1000.00 > 3981.07 > 3162.28 $$$$ 103905318 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 20 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 19 29 1 0 0 0 0 M END > 3274 > 103905318 > 224 > 4 > C=C1SC2=CC(C=CN2C1=O)c3occc3 > 409.42 > 2.18 > 6 > 1 > 122.7 > 0.07 > 1584.89 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 794.33 > 398.11 > 2511.89 > 398.11 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 251.19 > 199.53 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 316.23 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 1584.89 > 5011.87 > 1584.89 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 6309.57 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 39.81 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3162.28 > 10000.00 > 7943.28 > 1995.26 > 6309.57 > 3162.28 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 630.96 > 3981.07 > 1584.89 > 100.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 1258.93 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1000.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 79.43 $$$$ 103905319 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 19 20 3 0 0 0 0 18 21 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 17 27 1 0 0 0 0 M END > 3275 > 103905319 > MFCD01105443 > ACD > 224 > 4 > C=C1SC2=CC(C=CN2C1=O)c3occc3 > 380.38 > 0.98 > 5 > 2 > 139.49 > 0.14 > 7943.28 > 6309.57 > 2511.89 > 6309.57 > 1995.26 > 5011.87 > 2511.89 > 1584.89 > 251.19 > 1995.26 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 316.23 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 158.49 > 7943.28 > 1995.26 > 316.23 > 10000.00 > 7943.28 > 251.19 > 1258.93 > 1995.26 > 630.96 > 3162.28 > 1000.00 > 3981.07 > 2511.89 > 7943.28 > 6309.57 > 10000.00 > 5011.87 > 630.96 > 1995.26 > 1995.26 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 1995.26 > 7943.28 > 5011.87 > 794.33 > 2511.89 > 10000.00 > 199.53 > 7943.28 > 1258.93 > 1995.26 > 1584.89 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 630.96 > 630.96 > 6309.57 > 1995.26 > 3981.07 > 1258.93 > 7943.28 > 1584.89 > 3981.07 > 7943.28 > 5011.87 > 794.33 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 3162.28 > 316.23 > 7943.28 > 316.23 > 1995.26 > 1995.26 > 1584.89 > 1995.26 > 6309.57 > 6309.57 > 7943.28 > 1584.89 > 398.11 > 5011.87 $$$$ 103905320 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 9 20 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 21 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > 3276 > 103905320 > MFCD01096740 > ACD > 224 > 4 > C=C1SC2=CC(C=CN2C1=O)c3occc3 > 459.56 > 2.42 > 6 > 2 > 115.72 > 0.07 > 7943.28 > 7943.28 > 6309.57 > 2511.89 > 5011.87 > 7943.28 > 1000.00 > 7943.28 > 10000.00 > 3981.07 > 1000.00 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 2511.89 > 630.96 > 7943.28 > 3162.28 > 1258.93 > 10000.00 > 6309.57 > 1000.00 > 3162.28 > 1995.26 > 7943.28 > 3981.07 > 794.33 > 7943.28 > 6309.57 > 10000.00 > 5011.87 > 794.33 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 794.33 > 5011.87 > 3162.28 > 3162.28 > 1584.89 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 3162.28 > 2511.89 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 1258.93 > 5011.87 > 6309.57 > 10000.00 > 1584.89 > 6309.57 > 5011.87 > 1258.93 > 3162.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 316.23 > 3981.07 > 630.96 > 6309.57 > 6309.57 > 7943.28 > 3162.28 > 1000.00 > 7943.28 $$$$ 103905321 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 20 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 3277 > 103905321 > 5793292 > PubChem > 224 > 4 > C=C1SC2=CC(C=CN2C1=O)c3occc3 > 441.55 > 3.3 > 6 > 1 > 96.41 > 0 > 6309.57 > 5011.87 $$$$ 103905322 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 3279 > 103905322 > 226 > 2 > O=C1NC=Cc2nc(cn12)c3ccccc3 > 337.12 > 2.03 > 2 > 1 > 46.92 > 0.01 > 7943.28 > 1000.00 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905323 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 1 0 0 0 0 6 11 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > 3285 > 103905323 > 228 > 7 > c1ccc(cc1)c2cc3nccnc3[nH]2 > 265.31 > 2.94 > 3 > 1 > 58.64 > 0.14 > 3162.28 > 199.53 > 794.33 > 3162.28 > 3981.07 > 2511.89 > 398.11 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 1000.00 > 794.33 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 6309.57 > 3162.28 > 1995.26 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 3162.28 > 3981.07 > 316.23 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 1258.93 > 3981.07 > 3981.07 > 1995.26 > 398.11 > 1995.26 > 3162.28 > 3162.28 > 251.19 > 2511.89 > 5011.87 > 6309.57 > 2511.89 > 7943.28 > 199.53 > 1995.26 > 3981.07 > 100.00 $$$$ 103905324 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 M END > 3288 > 103905324 > 228 > 7 > c1ccc(cc1)c2cc3nccnc3[nH]2 > 288.14 > 3.73 > 2 > 1 > 41.57 > 0.08 > 158.49 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1258.93 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 2511.89 > 3981.07 > 3981.07 > 794.33 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 100.00 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 7.94 > 794.33 > 3981.07 > 3981.07 $$$$ 103905325 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 7 24 1 0 0 0 0 2 24 2 0 0 0 0 M END > 3290 > 103905325 > 229 > 2 > O=C(NC1=NN(C(=O)C1)c2ccccc2)Nc3ccccc3 > 322.36 > 2.93 > 3 > 2 > 73.8 > 0 > 3162.28 > 3981.07 $$$$ 103905326 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 5 26 2 0 0 0 0 M END > 3291 > 103905326 > 230 > 2 > O=C(Cc1ccc(cc1)c2cccnc2)Nc3ccccc3 > 370.42 > 4.38 > 3 > 1 > 41.99 > 0.21 > 199.53 > 3981.07 > 1584.89 > 3162.28 > 2511.89 > 1584.89 > 3981.07 > 5011.87 > 1995.26 > 1258.93 > 794.33 > 316.23 > 3162.28 > 1584.89 > 3981.07 > 3981.07 > 3981.07 > 1258.93 > 1000.00 > 2511.89 > 5011.87 > 63.10 > 3162.28 > 3162.28 > 1584.89 > 1995.26 > 501.19 > 3981.07 > 251.19 > 1000.00 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 10000.00 > 251.19 > 630.96 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 199.53 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 6309.57 > 199.53 > 3162.28 > 251.19 > 2511.89 > 3162.28 > 2511.89 > 2511.89 > 3981.07 > 316.23 > 199.53 > 501.19 > 3981.07 $$$$ 103905327 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 3292 > 103905327 > 15504063 > PubChem > 230 > 2 > O=C(Cc1ccc(cc1)c2cccnc2)Nc3ccccc3 > 210.23 > 1.73 > 2 > 1 > 41.99 > 0 > 39810.72 > 25118.86 > 15848.93 > 3981.07 > 63095.73 > 39810.72 > 39810.72 > 39810.72 > 50118.72 > 50118.72 > 79432.82 > 79432.82 > 25118.86 > 15848.93 > 15848.93 > 100000.00 > 31622.78 > 63095.73 > 19952.62 > 15848.93 > 79432.82 > 50118.72 > 31622.78 > 79432.82 > 79432.82 > 39810.72 > 63095.73 > 100000.00 > 63095.73 > 39810.72 > 50118.72 > 50118.72 > 50118.72 > 50118.72 > 63095.73 > 63095.73 > 50118.72 > 63095.73 > 31622.78 > 19952.62 > 79432.82 > 19952.62 > 6309.57 > 25118.86 > 100000.00 > 63095.73 > 39810.72 > 25118.86 > 79432.82 $$$$ 103905328 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 M END > 3293 > 103905328 > 231 > 1 > O=C1NC(=CC(=N1)c2ccccc2)c3ccncc3 > 249.27 > 2.04 > 3 > 1 > 54.35 > 0.5 > 100000.00 > 158.49 $$$$ 103905329 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 16 1 0 0 0 0 2 16 1 0 0 0 0 6 16 1 0 0 0 0 M END > 3294 > 103905329 > 232 > 8 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3ccc(CN4CCOCC4)c5oncc35 > 210.23 > 1.66 > 3 > 1 > 56.21 > 0 > 6309.57 > 63095.73 > 79432.82 > 63095.73 > 1000.00 > 79432.82 > 79432.82 > 25118.86 > 10000.00 > 15848.93 > 19952.62 > 15848.93 > 15848.93 > 50118.72 > 31622.78 > 100000.00 > 5011.87 > 12589.25 > 10000.00 > 12589.25 > 50118.72 > 79432.82 > 63095.73 > 79432.82 > 100000.00 > 25118.86 > 100000.00 > 19952.62 > 50118.72 > 63095.73 > 100000.00 > 12589.25 > 31622.78 > 100000.00 > 15848.93 > 79432.82 > 39810.72 > 79432.82 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 19952.62 > 15848.93 > 19952.62 > 12589.25 > 15848.93 > 5011.87 > 19952.62 > 12589.25 > 100000.00 > 63095.73 > 25118.86 > 3162.28 $$$$ 103905330 Marvin 03131108150D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 26 30 1 0 0 0 0 21 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 18 36 1 0 0 0 0 31 36 2 0 0 0 0 7 37 1 0 0 0 0 2 37 2 0 0 0 0 M END > 3297 > 103905330 > 11375518 > PubChem > 232 > 8 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3ccc(CN4CCOCC4)c5oncc35 > 498.55 > 5.16 > 4 > 4 > 109.99 > 0.15 > 3981.07 > 19.95 > 1584.89 > 3162.28 > 3981.07 > 15.85 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 2511.89 > 79.43 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 12.59 > 6309.57 > 3162.28 > 2511.89 > 398.11 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 1258.93 > 316.23 > 5011.87 > 100.00 > 10.00 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 501.19 > 3981.07 > 3981.07 > 251.19 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 5011.87 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905331 Marvin 03131108150D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 9 30 2 0 0 0 0 M END > 3299 > 103905331 > 232 > 8 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3ccc(CN4CCOCC4)c5oncc35 > 440.78 > 4.4 > 3 > 3 > 82.59 > 0.14 > 3981.07 > 158.49 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 316.23 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 100.00 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 63.10 > 10.00 > 12.59 > 5011.87 > 199.53 > 158.49 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3.16 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905332 Marvin 03131108150D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 6 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 30 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 20 36 2 0 0 0 0 36 37 1 0 0 0 0 17 37 2 0 0 0 0 16 38 1 0 0 0 0 2 38 1 0 0 0 0 5 38 2 0 0 0 0 M END > 3301 > 103905332 > 11785860 > PubChem > 232 > 8 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3ccc(CN4CCOCC4)c5oncc35 > 529.49 > 4.4 > 5 > 3 > 105.65 > 0 > 1000.00 > 100000.00 $$$$ 103905333 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M END > 3305 > 103905333 > 234 > 2 > c1ccc(cc1)c2n[nH]c3ncccc23 > 347.22 > 4.65 > 3 > 2 > 61.8 > 0 > 5011.87 > 5011.87 > 5011.87 > 1995.26 > 7943.28 > 5011.87 $$$$ 103905334 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 10 21 1 0 0 0 0 2 21 1 0 0 0 0 7 21 2 0 0 0 0 M END > 3306 > 103905334 > 234 > 2 > c1ccc(cc1)c2n[nH]c3ncccc23 > 293.24 > 3.16 > 2 > 2 > 57.78 > 0.04 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 5011.87 > 398.11 > 5011.87 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 6309.57 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 3981.07 $$$$ 103905335 Marvin 03131108150D 26 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 1 0 0 0 0 12 17 2 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 M END > 3309 > 103905335 > MFCD04222008 > ACD > 236 > 1 > O=C1OC(c2cnn(c2)c3nc4ccccc4[nH]3)c5ccccc15 > 346.34 > 3.5 > 5 > 2 > 93.03 > 0.5 > 1995.26 > 199.53 $$$$ 103905336 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 2 0 0 0 0 M END > 3310 > 103905336 > MFCD01235557 > ACD > 237 > 1 > C1COc2cc(ccc2O1)C3CC(=NN3)c4ccccc4 > 330.77 > 3.09 > 5 > 2 > 63.08 > 0 > 3162.28 > 3162.28 > 2511.89 > 1995.26 > 1258.93 $$$$ 103905337 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 8 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 6 26 2 0 0 0 0 M END > 3312 > 103905337 > 239 > 1 > O=C(Nc1ccccc1c2ccccc2)Nc3nc4ccccc4s3 > 361.42 > 4.42 > 3 > 3 > 74.25 > 0.03 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 1258.93 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 125.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 79.43 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905338 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 6 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 24 30 1 0 0 0 0 M END > 3316 > 103905338 > MFCD07772346 > ACD > 241 > 9 > N(c1ccccc1)c2ncnc3ccccc23 > 475.35 > 5.09 > 6 > 1 > 59.51 > 0.2 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 1995.26 > 2511.89 > 3981.07 > 5011.87 > 1000.00 > 1258.93 > 1995.26 > 63.10 > 3162.28 > 630.96 > 3981.07 > 2511.89 > 1995.26 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 6.31 > 39.81 > 3162.28 > 1995.26 > 398.11 > 1000.00 > 1584.89 > 2511.89 > 158.49 > 2511.89 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 158.49 > 1000.00 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 19.95 > 3981.07 > 1995.26 > 2511.89 > 1584.89 > 6309.57 > 3162.28 > 63.10 > 1258.93 > 2511.89 > 100.00 > 5011.87 > 316.23 > 251.19 > 1584.89 > 1258.93 > 2511.89 > 6309.57 > 3162.28 > 31.62 > 3981.07 > 199.53 $$$$ 103905339 Marvin 03131108150D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 3 0 0 0 0 12 22 1 0 0 0 0 8 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 6 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 3317 > 103905339 > MFCD02089651 > ACD > 241 > 9 > N(c1ccccc1)c2ncnc3ccccc23 > 393.44 > 3.67 > 7 > 1 > 74.73 > 0.05 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 1584.89 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 630.96 > 6309.57 > 6309.57 > 2511.89 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 6309.57 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1584.89 > 3981.07 > 3981.07 > 794.33 > 1584.89 > 3981.07 > 3162.28 > 3162.28 > 2511.89 > 1000.00 > 100000.00 > 1258.93 > 7943.28 > 2511.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 19.95 > 1995.26 > 2511.89 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1000.00 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 1258.93 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 316.23 > 3981.07 > 10000.00 > 1584.89 > 50.12 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 794.33 > 158.49 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 2511.89 > 6309.57 > 2511.89 > 6309.57 > 3162.28 > 398.11 > 3981.07 > 3981.07 $$$$ 103905340 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 17 18 1 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 3 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 M END > 3318 > 103905340 > MFCD09954115 > ACD > 241 > 9 > N(c1ccccc1)c2ncnc3ccccc23 > 450.51 > 4.76 > 6 > 1 > 72.5 > 0.13 > 3981.07 > 1995.26 > 1584.89 > 6309.57 > 5011.87 > 79.43 > 5011.87 > 2511.89 > 3981.07 > 1258.93 > 25.12 > 7.94 > 1995.26 > 501.19 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1995.26 > 3162.28 > 199.53 > 6309.57 > 2511.89 > 1000.00 > 1995.26 > 3162.28 > 1584.89 > 1258.93 > 3981.07 > 3981.07 > 3981.07 > 1000.00 > 7943.28 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 10.00 > 15.85 > 7943.28 > 5011.87 > 3981.07 > 2511.89 > 2511.89 > 2511.89 > 3981.07 > 10.00 > 7943.28 > 5011.87 > 1258.93 > 3162.28 > 1584.89 > 3162.28 > 1000.00 > 3981.07 > 1995.26 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1000.00 > 398.11 > 12.59 > 1258.93 > 1584.89 > 39.81 > 1995.26 > 5011.87 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 3981.07 > 251.19 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 2511.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 6309.57 > 50.12 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 79.43 > 50.12 > 10000.00 > 1000.00 > 15.85 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 3981.07 > 1995.26 > 6.31 > 63.10 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 6309.57 > 7943.28 > 100.00 > 3981.07 > 1995.26 $$$$ 103905341 Marvin 03131108150D 38 42 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 11 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 2 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 3 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 M END > 3319 > 103905341 > MFCD08703125 > ACD > 241 > 9 > N(c1ccccc1)c2ncnc3ccccc23 > 513.59 > 3.48 > 8 > 2 > 97.84 > 0.19 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 2511.89 > 2511.89 > 3981.07 > 5011.87 > 1000.00 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 79.43 > 3981.07 > 2511.89 > 1995.26 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 398.11 > 63.10 > 3162.28 > 2511.89 > 398.11 > 158.49 > 199.53 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 3162.28 > 3162.28 > 5011.87 > 398.11 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 50.12 > 3981.07 > 1995.26 > 79.43 > 398.11 > 6309.57 > 3162.28 > 1584.89 > 1258.93 > 2511.89 > 501.19 > 5011.87 > 31.62 > 6309.57 > 3981.07 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 125.89 > 3981.07 $$$$ 103905342 Marvin 03131108150D 41 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 35 40 2 0 0 0 0 40 41 1 0 0 0 0 32 41 2 0 0 0 0 M END > 3320 > 103905342 > MFCD09954147 > ACD > 241 > 9 > N(c1ccccc1)c2ncnc3ccccc23 > 562.7 > 4.05 > 8 > 1 > 92.29 > 0.03 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3981.07 > 199.53 > 3981.07 > 3162.28 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 794.33 > 3162.28 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 5011.87 > 3162.28 > 3162.28 > 5011.87 > 63.10 > 50.12 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 3981.07 > 5011.87 > 3162.28 > 3162.28 > 398.11 > 2511.89 > 1258.93 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 1995.26 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 2511.89 > 3162.28 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 2511.89 > 5011.87 > 6309.57 > 2511.89 > 3981.07 > 1584.89 $$$$ 103905343 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 2 0 0 0 0 9 19 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 M END > 3321 > 103905343 > MFCD04307832 > ACD > 241 > 9 > N(c1ccccc1)c2ncnc3ccccc23 > 446.9 > 3.57 > 7 > 1 > 68.74 > 0.09 > 3981.07 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 3981.07 > 398.11 > 794.33 > 3981.07 > 6309.57 > 6309.57 > 1258.93 > 3162.28 > 1584.89 > 1584.89 > 398.11 > 3981.07 > 5011.87 > 1000.00 > 501.19 > 3162.28 > 2511.89 > 7943.28 > 2511.89 > 3981.07 > 1258.93 > 5011.87 > 1995.26 > 3981.07 > 5011.87 > 1258.93 > 1584.89 > 1584.89 > 1258.93 > 6309.57 > 3981.07 > 6309.57 > 1995.26 > 6309.57 > 7943.28 > 3981.07 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 25.12 > 1995.26 > 2511.89 > 6309.57 > 7943.28 > 2511.89 > 794.33 > 6309.57 > 5011.87 > 1995.26 > 316.23 > 1000.00 > 6309.57 > 2511.89 > 3162.28 > 10000.00 > 6309.57 > 630.96 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 316.23 > 1000.00 > 7943.28 > 5011.87 > 398.11 > 6309.57 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 5011.87 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 1258.93 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 251.19 > 1584.89 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 158.49 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 1995.26 > 6309.57 > 158.49 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 7943.28 > 3162.28 > 3981.07 $$$$ 103905344 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 11 18 2 0 0 0 0 9 19 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 M END > 3322 > 103905344 > MFCD04307832 > ACD > 241 > 9 > N(c1ccccc1)c2ncnc3ccccc23 > 446.9 > 3.57 > 7 > 1 > 68.74 > 0.08 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 2511.89 > 3981.07 > 2511.89 > 3981.07 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 1995.26 > 398.11 > 3981.07 > 2511.89 > 1584.89 > 3162.28 > 3981.07 > 5011.87 > 1000.00 > 501.19 > 3162.28 > 2511.89 > 3981.07 > 7943.28 > 3981.07 > 5011.87 > 1995.26 > 1995.26 > 1995.26 > 3981.07 > 5011.87 > 1258.93 > 2511.89 > 6309.57 > 3981.07 > 3162.28 > 6309.57 > 3162.28 > 6309.57 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 25.12 > 1995.26 > 1000.00 > 794.33 > 1995.26 > 1995.26 > 2511.89 > 3162.28 > 6309.57 > 7943.28 > 2511.89 > 794.33 > 6309.57 > 5011.87 > 1584.89 > 316.23 > 7943.28 > 1000.00 > 6309.57 > 2511.89 > 3162.28 > 10000.00 > 1258.93 > 6309.57 > 630.96 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 316.23 > 1000.00 > 7943.28 > 5011.87 > 398.11 > 6309.57 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 5011.87 > 1995.26 > 7943.28 > 6309.57 > 5011.87 > 1258.93 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 251.19 > 1584.89 > 10000.00 > 1584.89 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 158.49 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 1995.26 > 6309.57 > 158.49 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 2511.89 > 3981.07 > 7943.28 > 630.96 > 3162.28 > 3981.07 $$$$ 103905345 Marvin 03131108150D 37 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 24 30 2 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 17 32 2 0 0 0 0 15 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 14 36 2 0 0 0 0 36 37 1 0 0 0 0 11 37 2 0 0 0 0 M END > 3323 > 103905345 > 16007391 > PubChem > 241 > 9 > N(c1ccccc1)c2ncnc3ccccc23 > 507.56 > 3.13 > 8 > 4 > 128.29 > 0.11 > 3981.07 > 1995.26 > 1584.89 > 6309.57 > 2511.89 > 2511.89 > 3981.07 > 2511.89 > 3162.28 > 1258.93 > 3981.07 > 630.96 > 316.23 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 251.19 > 125.89 > 6309.57 > 2511.89 > 1995.26 > 1995.26 > 3981.07 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 3981.07 > 1995.26 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 251.19 > 630.96 > 6309.57 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 3162.28 > 6309.57 > 158.49 > 6309.57 > 3981.07 > 316.23 > 6309.57 > 3162.28 > 3162.28 > 1258.93 > 2511.89 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 501.19 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 3981.07 > 6309.57 > 7943.28 > 630.96 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 19.95 > 5011.87 > 3162.28 > 199.53 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1258.93 > 1000.00 > 7943.28 > 6309.57 > 3981.07 > 2511.89 > 6309.57 > 6309.57 > 1584.89 > 3981.07 > 3981.07 $$$$ 103905346 Marvin 03131108150D 41 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 21 27 2 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 14 29 2 0 0 0 0 12 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 11 33 2 0 0 0 0 33 34 1 0 0 0 0 8 34 2 0 0 0 0 3 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 M END > 3324 > 103905346 > 11497983 > PubChem > 241 > 9 > N(c1ccccc1)c2ncnc3ccccc23 > 587.54 > 3.06 > 11 > 5 > 174.82 > 0.08 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3162.28 > 1584.89 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 316.23 > 1000.00 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 1000.00 > 316.23 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 158.49 > 3981.07 > 3981.07 > 5.01 > 39.81 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 19.95 > 3162.28 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 3162.28 > 5011.87 > 5011.87 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103905347 Marvin 03131108150D 26 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 10 16 1 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 5 19 1 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 2 26 1 0 0 0 0 22 26 1 0 0 0 0 M END > 3325 > 103905347 > MFCD08499894 > ACD > 242 > 1 > O=C1NC(=Nc2scc(c3occc3)c12)CN4CCn5cccc5C4 > 366.44 > 2.8 > 3 > 1 > 62.77 > 0 > 1584.89 > 2511.89 > 3162.28 $$$$ 103905348 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 10 24 1 0 0 0 0 M END > 3328 > 103905348 > 244 > 5 > O=C1CC(CC2=C1C(=O)c3ccccc3N2)c4ccccc4 > 358.22 > 4.39 > 3 > 1 > 46.17 > 0 > 5011.87 > 6309.57 > 6309.57 > 1258.93 > 1584.89 > 1584.89 $$$$ 103905349 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 10 24 1 0 0 0 0 M END > 3329 > 103905349 > 244 > 5 > O=C1CC(CC2=C1C(=O)c3ccccc3N2)c4ccccc4 > 341.76 > 3.93 > 3 > 1 > 46.17 > 0 > 3981.07 > 6309.57 > 3981.07 $$$$ 103905350 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 3330 > 103905350 > 633805 > PubChem > 244 > 5 > O=C1CC(CC2=C1C(=O)c3ccccc3N2)c4ccccc4 > 392.66 > 5.06 > 3 > 1 > 46.17 > 0 > 5011.87 > 7943.28 $$$$ 103905351 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 9 21 1 0 0 0 0 21 22 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 2 23 2 0 0 0 0 M END > 3331 > 103905351 > 244 > 5 > O=C1CC(CC2=C1C(=O)c3ccccc3N2)c4ccccc4 > 323.77 > 3.73 > 3 > 1 > 46.17 > 0 > 2511.89 > 3981.07 > 100000.00 $$$$ 103905352 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 5 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 3332 > 103905352 > 613127 > PubChem > 244 > 5 > O=C1CC(CC2=C1C(=O)c3ccccc3N2)c4ccccc4 > 392.66 > 5.06 > 3 > 1 > 46.17 > 0.03 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 25.12 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 630.96 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905353 Marvin 03131108150D 15 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 M END > 3333 > 103905353 > 245 > 1 > c1ccc(cc1)c2ccn[nH]2 > 201.22 > 1.72 > 2 > 2 > 57.78 > 0 > 63095.73 > 50118.72 > 100000.00 > 79432.82 > 100000.00 > 1000.00 > 100000.00 > 100000.00 > 50118.72 > 100000.00 > 63095.73 > 63095.73 > 79432.82 > 50118.72 > 100000.00 > 79432.82 > 79432.82 > 63095.73 > 63095.73 > 39810.72 > 12589.25 > 100000.00 > 50118.72 $$$$ 103905354 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 3334 > 103905354 > 10363069 > PubChem > 246 > 7 > O=C1C=CN(c2ccccc2)c3cc(ccc13)c4ccncc4 > 391.81 > 2.91 > 5 > 2 > 96.52 > 0.3 > 7943.28 > 79.43 > 398.11 > 1995.26 > 398.11 > 125.89 > 3981.07 > 398.11 > 316.23 > 794.33 > 125.89 > 125.89 > 6309.57 > 2511.89 > 501.19 > 5011.87 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 316.23 > 5011.87 > 5011.87 > 1584.89 > 63.10 > 19.95 > 158.49 > 1584.89 > 12.59 > 398.11 > 3162.28 > 1584.89 > 1000.00 > 1995.26 > 19.95 > 1258.93 > 7943.28 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 6309.57 > 3162.28 > 6309.57 > 1995.26 > 1258.93 > 1584.89 > 3.16 > 7943.28 > 1258.93 > 1258.93 > 501.19 > 1995.26 > 1584.89 > 3981.07 > 1258.93 > 1000.00 > 251.19 > 630.96 > 251.19 > 1584.89 > 630.96 > 316.23 > 2511.89 > 3162.28 > 158.49 > 794.33 > 6309.57 > 2511.89 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 31.62 > 15.85 > 630.96 > 79.43 > 199.53 > 630.96 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 630.96 > 6309.57 > 39.81 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 794.33 > 2511.89 > 10000.00 > 1584.89 > 3981.07 > 3981.07 > 398.11 > 10000.00 > 7943.28 > 1995.26 > 3981.07 > 3981.07 > 2511.89 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 199.53 > 398.11 > 1584.89 > 1995.26 > 1995.26 > 1000.00 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1995.26 > 630.96 $$$$ 103905355 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 9 23 1 0 0 0 0 18 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 3336 > 103905355 > 246 > 7 > O=C1C=CN(c2ccccc2)c3cc(ccc13)c4ccncc4 > 386.4 > 2.24 > 6 > 3 > 108.55 > 0.13 > 7943.28 > 630.96 > 2511.89 > 6309.57 > 1258.93 > 1995.26 > 5011.87 > 398.11 > 630.96 > 794.33 > 794.33 > 630.96 > 7943.28 > 2511.89 > 5011.87 > 6309.57 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 794.33 > 1000.00 > 316.23 > 1584.89 > 50.12 > 2511.89 > 6309.57 > 1584.89 > 3162.28 > 1995.26 > 158.49 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 10.00 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 3981.07 > 794.33 > 5011.87 > 1584.89 > 3162.28 > 794.33 > 1258.93 > 630.96 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 1258.93 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 316.23 > 158.49 > 3981.07 > 3162.28 > 398.11 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 1584.89 > 6309.57 > 158.49 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 6309.57 > 10000.00 > 1584.89 > 10000.00 > 6309.57 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1584.89 > 630.96 $$$$ 103905356 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 9 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 3337 > 103905356 > 19959069 > PubChem > 246 > 7 > O=C1C=CN(c2ccccc2)c3cc(ccc13)c4ccncc4 > 371.39 > 2.73 > 5 > 2 > 96.52 > 0.07 > 7943.28 > 1000.00 > 1000.00 > 6309.57 > 1258.93 > 1258.93 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1584.89 > 3162.28 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 7943.28 > 1258.93 > 794.33 > 1258.93 > 1584.89 > 1258.93 > 100.00 > 5011.87 > 6309.57 > 5011.87 > 3981.07 > 1995.26 > 63.10 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 15.85 > 10000.00 > 6309.57 > 1000.00 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 3162.28 > 2511.89 > 1995.26 > 1258.93 > 1995.26 > 6309.57 > 3162.28 > 1995.26 > 6309.57 > 3162.28 > 398.11 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 199.53 > 251.19 > 5011.87 > 5011.87 > 501.19 > 5011.87 > 3162.28 > 3981.07 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 630.96 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 6309.57 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1000.00 > 1584.89 > 3162.28 > 3981.07 > 794.33 > 1258.93 > 1258.93 > 1995.26 > 630.96 $$$$ 103905357 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 3338 > 103905357 > 246 > 7 > O=C1C=CN(c2ccccc2)c3cc(ccc13)c4ccncc4 > 399.44 > 5.09 > 5 > 1 > 66.84 > 0 > 1258.93 > 3162.28 > 5011.87 > 3981.07 > 7943.28 > 5011.87 $$$$ 103905358 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 9 15 2 0 0 0 0 15 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 6 23 1 0 0 0 0 23 24 2 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 3339 > 103905358 > 246 > 7 > O=C1C=CN(c2ccccc2)c3cc(ccc13)c4ccncc4 > 400.43 > 3.94 > 6 > 1 > 79.73 > 0.05 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 1258.93 > 158.49 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 31.62 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 251.19 > 3981.07 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 501.19 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 3162.28 > 5011.87 > 630.96 $$$$ 103905359 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > 3341 > 103905359 > 349409 > MDDR > 247 > 2 > C1CCN(CC1)c2ccc3nnc(c4ccccc4)n3n2 > 324.34 > 2.67 > 6 > 0 > 92.13 > 0.7 > 39.81 > 630.96 > 31.62 > 7943.28 > 10.00 > 7943.28 > 6.31 > 630.96 > 12.59 > 10000.00 $$$$ 103905360 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 11 23 1 0 0 0 0 14 23 1 0 0 0 0 M END > 3342 > 103905360 > MFCD00219962 > ACD > 247 > 2 > C1CCN(CC1)c2ccc3nnc(c4ccccc4)n3n2 > 319.28 > 3.09 > 4 > 1 > 55.11 > 0.02 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 125.89 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 10000.00 $$$$ 103905361 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > 3343 > 103905361 > 22965813 > PubChem > 248 > 1 > C1Cc2ccccc2CN1c3ncccn3 > 315.32 > 2.44 > 7 > 1 > 84.78 > 0.5 > 794.33 > 2511.89 $$$$ 103905362 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 11 24 1 0 0 0 0 24 25 1 0 0 0 0 14 25 2 0 0 0 0 18 25 1 0 0 0 0 M END > 3344 > 103905362 > MFCD01943055 > ACD > 249 > 1 > N1N=C(c2ccccc2)c3cccc4cccc1c34 > 334.37 > 4.12 > 5 > 1 > 52.08 > 0.47 > 3981.07 > 3981.07 > 199.53 > 31.62 > 316.23 > 2511.89 > 12.59 > 794.33 > 79.43 > 316.23 > 3981.07 > 316.23 > 2511.89 > 6309.57 > 794.33 > 3981.07 > 3981.07 > 2511.89 > 501.19 > 1000.00 > 251.19 > 2511.89 > 6309.57 > 31.62 > 251.19 > 25.12 > 3162.28 > 3981.07 > 1995.26 > 398.11 > 501.19 > 5011.87 > 3162.28 > 501.19 > 199.53 > 3162.28 > 3981.07 > 3162.28 > 1995.26 > 199.53 > 1995.26 > 6309.57 > 794.33 > 1258.93 > 398.11 > 1584.89 > 398.11 > 794.33 > 501.19 > 501.19 > 1584.89 > 3981.07 > 1584.89 > 1000.00 > 630.96 > 1000.00 > 63.10 > 316.23 > 1584.89 > 630.96 > 2511.89 > 3981.07 > 251.19 > 2511.89 > 1258.93 > 630.96 $$$$ 103905363 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 8 25 2 0 0 0 0 6 26 1 0 0 0 0 4 26 1 0 0 0 0 M END > 3345 > 103905363 > 250 > 1 > C(Cc1ccc(CN2CCC2)cc1)c3ccccc3 > 363.37 > 1.7 > 3 > 1 > 40.54 > 0.5 > 3162.28 > 794.33 $$$$ 103905364 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 M CHG 2 1 -1 2 1 M END > 3349 > 103905364 > MFCD02069085 > ACD > 252 > 1 > o1cccc1c2nc3ccccc3[nH]2 > 229.19 > 2.56 > 3 > 1 > 87.63 > 0 > 2511.89 > 3162.28 > 1584.89 > 2511.89 $$$$ 103905365 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 14 22 2 0 0 0 0 M END > 3350 > 103905365 > 253 > 1 > O=C1CN=C(c2ccccc2)c3c4CCCCc4sc3N1 > 330.83 > 4.14 > 2 > 1 > 41.46 > 0 > 2511.89 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 6309.57 $$$$ 103905366 Marvin 03131108150D 54 55 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 31 37 1 0 0 0 0 27 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 38 44 1 0 0 0 0 10 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 8 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 48 54 1 0 0 0 0 M END > 3351 > 103905366 > 254 > 1 > c1ccccc1 > 746.87 > -0.68 > 10 > 16 > 379.29 > 0.34 > 794.33 > 2511.89 > 158.49 > 6309.57 > 5011.87 > 1995.26 > 7943.28 > 6309.57 > 1000.00 > 1000.00 > 7943.28 > 2511.89 > 1258.93 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 158.49 > 2511.89 > 7943.28 > 501.19 > 316.23 > 1258.93 > 5011.87 > 2511.89 > 7943.28 > 3981.07 > 398.11 > 794.33 > 398.11 > 5011.87 > 6309.57 > 1995.26 > 1995.26 > 199.53 > 1995.26 > 794.33 > 3162.28 > 1995.26 > 501.19 > 3162.28 > 316.23 > 501.19 > 794.33 > 1584.89 > 7943.28 > 3981.07 > 316.23 > 630.96 > 630.96 > 316.23 > 5011.87 > 630.96 > 6309.57 > 630.96 > 398.11 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 630.96 > 501.19 > 6309.57 > 1584.89 > 7943.28 > 398.11 > 3162.28 > 1995.26 $$$$ 103905367 Marvin 03131108150D 30 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 10 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 3352 > 103905367 > MFCD00871697 > ACD > 255 > 1 > O=C1C=CN(c2ccccc2)c3nc(ccc13)N4CC5CC5C4 > 416.35 > -0.89 > 7 > 2 > 99.76 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 31.62 > 1995.26 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 31.62 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 10000.00 > 630.96 $$$$ 103905368 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 2 23 1 0 0 0 0 17 23 2 0 0 0 0 M END > 3353 > 103905368 > 256 > 1 > N1c2ccccc2C(c3ccccc3)c4ccccc14 > 301.38 > 3.52 > 3 > 2 > 55.28 > 0.62 > 1000.00 > 1000.00 > 100.00 > 1.00 > 3981.07 > 1258.93 > 1258.93 > 794.33 > 63.10 > 158.49 > 1000.00 > 398.11 > 398.11 > 1995.26 > 1000.00 > 3981.07 > 1258.93 > 1995.26 > 1995.26 > 1000.00 > 398.11 > 1995.26 > 5011.87 > 25.12 > 251.19 > 125.89 > 794.33 > 1584.89 > 251.19 > 501.19 > 630.96 > 1584.89 > 2511.89 > 1000.00 > 125.89 > 630.96 > 1258.93 > 501.19 > 1258.93 > 100.00 > 398.11 > 1000.00 > 501.19 > 794.33 > 398.11 > 398.11 > 398.11 > 794.33 > 316.23 > 794.33 > 1000.00 > 630.96 > 501.19 > 1258.93 > 316.23 > 630.96 > 25.12 > 100.00 > 1000.00 > 794.33 > 501.19 > 501.19 > 79.43 > 630.96 > 630.96 > 501.19 $$$$ 103905369 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 7 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 2 0 0 0 0 M END > 3354 > 103905369 > MFCD01113393 > ACD > 257 > 1 > O=C(NN=Cc1occc1)c2nnn(c3cnon3)c2c4ccccc4 > 378.34 > 2.19 > 7 > 2 > 150.25 > 0.03 > 7943.28 > 3162.28 > 1995.26 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 794.33 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 10000.00 $$$$ 103905370 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 10 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 9 25 2 0 0 0 0 25 26 1 0 0 0 0 7 26 1 0 0 0 0 M END > 3357 > 103905370 > 18516203 > PubChem > 259 > 4 > O(c1ccccc1)c2cncc3sc(cc23)c4ocnn4 > 377.34 > 3.89 > 4 > 0 > 61.04 > 0.08 > 7943.28 > 6309.57 > 2511.89 > 3981.07 > 1258.93 > 630.96 > 5011.87 > 398.11 > 1258.93 > 794.33 > 6.31 > 3.98 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 125.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 316.23 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3981.07 > 3981.07 > 6309.57 > 10000.00 > 1258.93 > 1584.89 > 1584.89 > 251.19 > 199.53 > 501.19 > 2511.89 > 7943.28 > 7943.28 > 2511.89 > 10000.00 > 1000.00 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 630.96 > 3981.07 > 1995.26 > 398.11 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 3981.07 > 1584.89 > 5011.87 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 2511.89 > 630.96 $$$$ 103905371 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 2 23 2 0 0 0 0 M END > 3358 > 103905371 > 44580628 > PubChem > 259 > 4 > O(c1ccccc1)c2cncc3sc(cc23)c4ocnn4 > 437.21 > 3.48 > 6 > 1 > 72.81 > 0.2 > 1584.89 > 7943.28 > 1584.89 > 2511.89 > 5011.87 > 794.33 > 316.23 > 3981.07 > 398.11 > 2511.89 > 794.33 > 25.12 > 31.62 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 3981.07 > 398.11 > 398.11 > 2511.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 251.19 > 1584.89 > 3981.07 > 10000.00 > 158.49 > 1584.89 > 1258.93 > 6309.57 > 3981.07 > 2511.89 > 794.33 > 7943.28 > 1258.93 > 1995.26 > 125.89 > 3162.28 > 1584.89 > 3981.07 > 1000.00 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 630.96 > 2511.89 > 1995.26 > 3162.28 > 794.33 > 5011.87 > 501.19 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 2511.89 > 2511.89 > 501.19 > 39.81 > 7943.28 > 1584.89 > 1000.00 > 398.11 > 1995.26 > 251.19 > 794.33 > 10000.00 > 7943.28 > 2511.89 > 630.96 > 50.12 > 3981.07 > 5011.87 > 794.33 > 1995.26 > 7943.28 > 10000.00 > 1584.89 > 5011.87 > 1995.26 > 100.00 > 1584.89 > 1584.89 > 6309.57 > 100.00 > 125.89 > 12.59 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3162.28 > 10000.00 > 1584.89 > 794.33 > 3162.28 > 5011.87 > 10000.00 > 2511.89 > 3162.28 > 6309.57 > 6309.57 > 10000.00 > 1995.26 > 316.23 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 794.33 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905372 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 10 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 9 22 2 0 0 0 0 22 23 1 0 0 0 0 7 23 1 0 0 0 0 M END > 3359 > 103905372 > 9946124 > PubChem > 259 > 4 > O(c1ccccc1)c2cncc3sc(cc23)c4ocnn4 > 344.78 > 3.15 > 5 > 1 > 87.06 > 0.15 > 7943.28 > 501.19 > 2511.89 > 1258.93 > 1258.93 > 63.10 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3.98 > 3.16 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 398.11 > 251.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 794.33 > 1584.89 > 7943.28 > 10000.00 > 19.95 > 1584.89 > 316.23 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 31.62 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 630.96 > 1584.89 > 63.10 > 39.81 > 100.00 > 251.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 316.23 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 251.19 > 2511.89 > 251.19 > 63.10 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1995.26 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 630.96 $$$$ 103905373 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 4 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 M END > 3360 > 103905373 > 9814184 > PubChem > 259 > 4 > O(c1ccccc1)c2cncc3sc(cc23)c4ocnn4 > 276.74 > 3.14 > 3 > 1 > 48.14 > 0 > 1000.00 > 1258.93 > 2511.89 > 2511.89 $$$$ 103905374 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 3364 > 103905374 > 261 > 5 > c1ccc(cc1)c2ccc3nncn3c2 > 210.23 > 1.92 > 3 > 1 > 56.21 > 0 > 79432.82 > 25118.86 > 10000.00 > 1995.26 > 5011.87 > 15848.93 > 10000.00 > 10000.00 > 31622.78 > 79432.82 > 39810.72 > 12589.25 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 25118.86 > 19952.62 > 12589.25 $$$$ 103905375 Marvin 03131108150D 21 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 7 12 2 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 M END > 3368 > 103905375 > MFCD00414973 > ACD > 262 > 2 > N(N=Cc1c[nH]c2ccccc12)c3nc4ccccc4[nH]3 > 275.31 > 3.16 > 3 > 3 > 68.86 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 1995.26 > 7943.28 > 6309.57 > 2511.89 > 2511.89 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 1995.26 > 10000.00 > 1995.26 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 398.11 > 3981.07 > 10000.00 $$$$ 103905376 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 5 11 2 0 0 0 0 M END > 3369 > 103905376 > MFCD00930489 > ACD > 263 > 1 > O=C1CCCc2[nH]ncc12 > 150.18 > 0.87 > 2 > 0 > 34.89 > 0 > 19952.62 > 25118.86 > 25118.86 > 10000.00 > 19952.62 > 19952.62 > 25118.86 > 1995.26 > 25118.86 > 19952.62 > 25118.86 > 19952.62 > 19952.62 > 19952.62 > 15848.93 > 19952.62 > 19952.62 > 19952.62 $$$$ 103905377 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 7 16 2 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 M END > 3370 > 103905377 > 264 > 1 > O=C(Nc1n[nH]c2nc3ccccc3cc12)c4ccncc4 > 289.29 > 2.03 > 4 > 2 > 83.56 > 0.04 > 7943.28 > 1258.93 > 2511.89 > 6309.57 > 1000.00 > 5011.87 > 2511.89 > 316.23 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 2511.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 316.23 > 3162.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 5011.87 > 1584.89 > 2511.89 > 10000.00 > 501.19 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 251.19 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 1584.89 $$$$ 103905378 Marvin 03131108150D 18 19 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 12 18 2 0 0 0 0 M END > 3372 > 103905378 > 265 > 2 > c1ncc2cc[nH]c2n1 > 363.15 > -0.73 > 6 > 4 > 123.21 > 0.04 > 1584.89 > 7943.28 > 251.19 > 2511.89 > 1584.89 > 1258.93 > 1584.89 > 5011.87 > 1258.93 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 3981.07 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1258.93 > 1995.26 > 63.10 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 5011.87 > 3981.07 > 1258.93 > 1995.26 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 3162.28 > 6309.57 > 3162.28 > 3162.28 > 1000.00 > 7943.28 > 6309.57 > 5011.87 > 6309.57 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 1995.26 > 794.33 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 5011.87 > 10000.00 > 1584.89 > 1584.89 > 7943.28 > 316.23 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 1258.93 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905379 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 19 1 0 0 0 0 7 20 2 0 0 0 0 20 21 1 0 0 0 0 4 21 2 0 0 0 0 M END > 3374 > 103905379 > 266 > 6 > N(c1ccccc1)c2cc([nH]n2)c3ccsc3 > 363.28 > 3.93 > 3 > 2 > 43.95 > 0.05 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 251.19 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 1258.93 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 501.19 > 158.49 > 6309.57 > 3162.28 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 1258.93 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905380 Marvin 03131108150D 18 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 14 18 2 0 0 0 0 M END > 3379 > 103905380 > MFCD00122855 > ACD > 267 > 1 > O=C1C2=C(CSC2)Nc3cc(nn13)c4occc4 > 259.28 > 1.87 > 4 > 1 > 60.06 > 0.02 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 10000.00 > 794.33 > 10000.00 > 1258.93 > 7943.28 > 1258.93 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 7943.28 > 7943.28 $$$$ 103905381 Marvin 03131108150D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 10 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 24 30 2 0 0 0 0 6 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 5 34 2 0 0 0 0 34 35 1 0 0 0 0 2 35 2 0 0 0 0 M END > 3380 > 103905381 > 25008215 > PubChem > 268 > 1 > C(Oc1ccc(Sc2ccccc2)c(Nc3ncnc4ncccc34)c1)c5ccccc5 > 545.45 > 6.36 > 7 > 2 > 80.16 > 0 > 5011.87 > 1995.26 $$$$ 103905382 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 7 19 1 0 0 0 0 10 19 2 0 0 0 0 M END > 3382 > 103905382 > 269 > 7 > c1ccc(cc1)c2cc3cn[nH]c3nn2 > 254.29 > 2.64 > 3 > 2 > 70.67 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 501.19 > 5011.87 > 398.11 > 2511.89 > 794.33 > 19.95 > 158.49 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 5011.87 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 630.96 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 1000.00 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 1258.93 > 630.96 $$$$ 103905383 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 7 23 1 0 0 0 0 14 23 2 0 0 0 0 M END > 3383 > 103905383 > 269 > 7 > c1ccc(cc1)c2cc3cn[nH]c3nn2 > 310.35 > 3.3 > 4 > 1 > 76.88 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 1000.00 > 5011.87 > 2511.89 > 794.33 > 50.12 > 125.89 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 3162.28 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 1584.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 316.23 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 5011.87 > 3981.07 > 1584.89 > 1584.89 > 501.19 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 1000.00 > 630.96 $$$$ 103905384 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 22 28 2 0 0 0 0 28 29 1 0 0 0 0 6 30 1 0 0 0 0 30 31 1 0 0 0 0 3 31 1 0 0 0 0 M END > 3384 > 103905384 > 269 > 7 > c1ccc(cc1)c2cc3cn[nH]c3nn2 > 429.47 > 2.95 > 6 > 2 > 90.04 > 0.03 > 7943.28 > 251.19 > 2511.89 > 6309.57 > 1258.93 > 158.49 > 5011.87 > 398.11 > 2511.89 > 794.33 > 25.12 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 3981.07 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 10000.00 > 1258.93 > 1000.00 > 5011.87 > 7943.28 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 2511.89 > 630.96 $$$$ 103905385 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 19 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 3385 > 103905385 > 6539560 > PubChem > 269 > 7 > c1ccc(cc1)c2cc3cn[nH]c3nn2 > 360.36 > 2.65 > 5 > 2 > 86.8 > 0.05 > 7943.28 > 316.23 > 2511.89 > 6309.57 > 1258.93 > 316.23 > 5011.87 > 2511.89 > 794.33 > 50.12 > 79.43 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 794.33 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 1000.00 > 630.96 $$$$ 103905386 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 3387 > 103905386 > 269 > 7 > c1ccc(cc1)c2cc3cn[nH]c3nn2 > 317.29 > 3.2 > 4 > 2 > 83.56 > 0.04 > 3981.07 > 7943.28 > 251.19 > 2511.89 > 6309.57 > 1258.93 > 25.12 > 5011.87 > 398.11 > 2511.89 > 794.33 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 2511.89 > 1995.26 > 158.49 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 25.12 > 3981.07 > 6309.57 > 7943.28 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 6309.57 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 5011.87 > 3162.28 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 63.10 > 630.96 $$$$ 103905387 Marvin 03131108150D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 3 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 21 26 1 0 0 0 0 14 26 2 0 0 0 0 9 27 1 0 0 0 0 3 27 2 0 0 0 0 M END > 3388 > 103905387 > 270 > 2 > O=C(NCc1ccccc1)c2ccccn2 > 370.4 > 2.25 > 7 > 2 > 119.49 > 0.04 > 7943.28 > 1584.89 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 501.19 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 7943.28 $$$$ 103905388 Marvin 03131108150D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 M END > 3389 > 103905388 > 270 > 2 > O=C(NCc1ccccc1)c2ccccn2 > 384.84 > 1.39 > 6 > 3 > 137.4 > 0.01 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6.31 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 1584.89 > 3981.07 > 7943.28 > 7943.28 > 1258.93 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905389 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 15 20 1 0 0 0 0 M END > 3390 > 103905389 > MFCD00153805 > ACD > 271 > 2 > O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 > 291.37 > 0.19 > 4 > 1 > 62.3 > 0.12 > 2511.89 > 1258.93 > 1258.93 > 10000.00 > 1995.26 > 2511.89 > 3162.28 > 10000.00 > 79.43 > 1000.00 > 630.96 > 50.12 > 31.62 > 1000.00 > 2511.89 > 316.23 > 7943.28 > 3981.07 > 3162.28 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 50.12 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 2511.89 > 3981.07 > 1258.93 > 1000.00 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 2511.89 $$$$ 103905390 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 11 20 2 0 0 0 0 15 20 1 0 0 0 0 M END > 3391 > 103905390 > MFCD00153805 > ACD > 271 > 2 > O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 > 291.37 > 0.19 > 4 > 1 > 62.3 > 0.06 > 2511.89 > 1258.93 > 1584.89 > 7943.28 > 3162.28 > 2511.89 > 3981.07 > 1258.93 > 1258.93 > 1258.93 > 3981.07 > 398.11 > 2511.89 > 794.33 > 3981.07 > 3162.28 > 2511.89 > 1000.00 > 3162.28 > 1584.89 > 1584.89 > 1995.26 > 2511.89 > 10000.00 > 1995.26 > 2511.89 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 79.43 > 1000.00 > 630.96 > 50.12 > 6309.57 > 3162.28 > 31.62 > 1000.00 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 316.23 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 3162.28 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 50.12 > 5011.87 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 2511.89 > 3981.07 > 1258.93 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 2511.89 > 630.96 > 3981.07 > 3981.07 $$$$ 103905391 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 17 1 0 0 0 0 5 17 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > 3393 > 103905391 > 23647201 > PubChem > 272 > 4 > O=C1c2ccccc2Nc3c1cnn3c4ccccc4 > 317.65 > 3.78 > 4 > 1 > 58.36 > 0.03 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 5011.87 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 158.49 > 316.23 > 10000.00 > 2511.89 > 5011.87 > 50.12 > 5011.87 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 5011.87 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905392 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 8 24 1 0 0 0 0 12 24 2 0 0 0 0 M END > 3394 > 103905392 > 272 > 4 > O=C1c2ccccc2Nc3c1cnn3c4ccccc4 > 339.78 > 4.75 > 4 > 1 > 58.36 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 3162.28 > 6309.57 > 10000.00 > 10000.00 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 1584.89 > 501.19 > 10000.00 > 10000.00 > 7943.28 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 1258.93 > 10000.00 $$$$ 103905393 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 9 25 1 0 0 0 0 13 25 2 0 0 0 0 M END > 3395 > 103905393 > 272 > 4 > O=C1c2ccccc2Nc3c1cnn3c4ccccc4 > 355.78 > 4.25 > 5 > 1 > 67.59 > 0 > 6309.57 > 1258.93 > 7943.28 $$$$ 103905394 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 M END > 3396 > 103905394 > 617753 > PubChem > 273 > 1 > O=C1NC2=C(C=C1)C(=O)N(N2)c3ccccc3 > 241.25 > 1.01 > 3 > 2 > 61.44 > 0 > 39810.72 > 39810.72 > 39810.72 > 63095.73 > 19952.62 > 12589.25 > 50118.72 > 50118.72 > 12589.25 > 39810.72 > 19952.62 > 50118.72 > 100000.00 > 79432.82 > 63095.73 > 50118.72 > 50118.72 > 50118.72 > 10000.00 > 50118.72 > 79432.82 $$$$ 103905395 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 17 21 1 0 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 M END > 3397 > 103905395 > 274 > 2 > c1ccc(cc1)c2ccc3ccccc3n2 > 400.22 > 4.49 > 5 > 2 > 87.49 > 1 > 501.19 > 158.49 > 79.43 $$$$ 103905396 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 22 1 0 0 0 0 9 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M END > 3398 > 103905396 > 274 > 2 > c1ccc(cc1)c2ccc3ccccc3n2 > 414.25 > 4.98 > 5 > 2 > 87.49 > 1 > 125.89 > 63.10 $$$$ 103905397 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 1 0 0 0 0 M END > 3399 > 103905397 > 275 > 2 > O=C1NN=CC1=Cc2cc3ccccc3[nH]2 > 268.31 > 2.04 > 3 > 3 > 69.28 > 0.3 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 794.33 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 2511.89 > 2511.89 > 158.49 > 501.19 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 199.53 > 794.33 > 1258.93 > 316.23 > 199.53 > 794.33 > 1000.00 > 2511.89 > 630.96 > 3981.07 > 3162.28 > 3981.07 > 1584.89 > 3162.28 > 15848.93 > 125.89 > 398.11 > 3981.07 > 630.96 > 199.53 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 398.11 > 3981.07 > 3981.07 > 501.19 > 501.19 > 6309.57 > 3162.28 > 794.33 > 2511.89 > 2511.89 > 794.33 > 1584.89 > 2511.89 > 3981.07 > 1000.00 > 251.19 > 398.11 > 3981.07 $$$$ 103905398 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 11 18 1 0 0 0 0 2 18 1 0 0 0 0 5 18 2 0 0 0 0 M END > 3401 > 103905398 > 276 > 3 > c1ccc(cc1)c2cccc(c2)c3n[nH]c4ncccc34 > 234.26 > 2.2 > 3 > 1 > 65.36 > 0.16 > 3981.07 > 63.10 > 1258.93 > 794.33 > 794.33 > 199.53 > 1000.00 > 794.33 > 316.23 > 1584.89 > 1000.00 > 1584.89 > 1584.89 > 501.19 > 2511.89 > 1000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 3981.07 > 10000.00 > 794.33 > 1995.26 > 7943.28 > 125.89 > 251.19 > 3162.28 > 1584.89 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1995.26 > 1584.89 > 794.33 > 1258.93 > 1584.89 > 1258.93 > 1584.89 > 3981.07 > 1584.89 > 2511.89 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 5011.87 > 501.19 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1995.26 > 316.23 > 1584.89 > 2511.89 > 7943.28 > 3162.28 > 1000.00 > 630.96 $$$$ 103905399 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 16 26 1 0 0 0 0 19 26 2 0 0 0 0 M END > 3402 > 103905399 > 276 > 3 > c1ccc(cc1)c2cccc(c2)c3n[nH]c4ncccc34 > 345.39 > 5.1 > 4 > 2 > 71.03 > 0.08 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 501.19 > 2511.89 > 6309.57 > 3162.28 > 1258.93 > 316.23 > 6309.57 > 63.10 > 3981.07 > 1584.89 > 63.10 > 3162.28 > 3162.28 > 2511.89 > 5011.87 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3981.07 $$$$ 103905400 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 3 0 0 0 0 10 25 1 0 0 0 0 2 25 1 0 0 0 0 7 25 2 0 0 0 0 M END > 3403 > 103905400 > 276 > 3 > c1ccc(cc1)c2cccc(c2)c3n[nH]c4ncccc34 > 326.35 > 4.65 > 4 > 2 > 85.59 > 0.02 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 1258.93 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 1.00 > 5011.87 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3981.07 $$$$ 103905401 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 16 1 0 0 0 0 2 16 1 0 0 0 0 5 16 1 0 0 0 0 M END > 3406 > 103905401 > 279 > 2 > c1ccc(cc1)c2cccc3cncn23 > 209.25 > 2.62 > 2 > 1 > 43.32 > 0 > 79432.82 > 39810.72 > 15848.93 > 50118.72 > 50118.72 > 39810.72 > 12589.25 > 63095.73 > 39810.72 > 19952.62 > 31622.78 > 79432.82 > 31622.78 > 63095.73 > 31622.78 > 50118.72 > 39810.72 > 63095.73 > 50118.72 > 50118.72 > 50118.72 > 63095.73 > 50118.72 > 63095.73 > 19952.62 > 39810.72 > 39810.72 > 15848.93 > 100000.00 > 31622.78 > 39810.72 > 50118.72 > 50118.72 > 100000.00 > 15848.93 > 15848.93 > 25118.86 > 25118.86 $$$$ 103905402 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 10 15 1 0 0 0 0 M END > 3407 > 103905402 > MFCD00208500 > ACD > 279 > 2 > c1ccc(cc1)c2cccc3cncn23 > 194.23 > 2.52 > 1 > 0 > 17.3 > 0 > 25118.86 > 100000.00 > 10000.00 > 50118.72 > 100000.00 $$$$ 103905403 Marvin 03131108150D 21 23 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 12 21 1 0 0 0 0 8 21 2 0 0 0 0 M END > 3411 > 103905403 > 22872612 > PubChem > 281 > 2 > C(Cc1cncc(OCC2CCCN2)c1)c3ccccc3 > 283.37 > 1.99 > 4 > 0 > 38.25 > 0.07 > 7943.28 > 251.19 > 5011.87 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 794.33 > 10000.00 > 7943.28 > 630.96 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1258.93 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 1584.89 > 398.11 > 3162.28 > 7943.28 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 6309.57 $$$$ 103905404 Marvin 03131108150D 22 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 13 22 1 0 0 0 0 9 22 2 0 0 0 0 M END > 3412 > 103905404 > 44371959 > PubChem > 281 > 2 > C(Cc1cncc(OCC2CCCN2)c1)c3ccccc3 > 296.41 > 3.72 > 3 > 0 > 25.36 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 398.11 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905405 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 14 2 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 2 21 2 0 0 0 0 M END > 3413 > 103905405 > 282 > 1 > C(=Nc1ccnc2ccccc12)c3ccccc3 > 278.31 > 3.41 > 4 > 2 > 65.71 > 1 > 6.31 > 25.12 $$$$ 103905406 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 13 30 2 0 0 0 0 24 30 1 0 0 0 0 M END > 3414 > 103905406 > 283 > 1 > C(Nc1nc(NC2CCCCC2)nc3ccccc13)c4ccccc4 > 426.94 > 5.19 > 6 > 2 > 68.3 > 0.29 > 1995.26 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 316.23 > 3981.07 > 3981.07 > 1995.26 > 794.33 > 1584.89 > 100.00 > 125.89 > 2511.89 > 3981.07 > 1995.26 > 1258.93 > 2511.89 > 1000.00 > 1258.93 > 1995.26 > 1.00 > 1000.00 > 3162.28 > 1258.93 > 1995.26 > 1000.00 > 1995.26 > 1000.00 > 1258.93 > 3981.07 > 3162.28 > 3981.07 > 794.33 > 1000.00 > 794.33 > 63.10 > 39.81 > 3162.28 > 79.43 > 10.00 > 1995.26 > 630.96 > 1258.93 > 1000.00 > 1000.00 > 1995.26 > 6309.57 > 7.94 > 1584.89 > 199.53 > 19.95 > 630.96 > 1995.26 > 3162.28 > 794.33 > 2511.89 > 501.19 > 1995.26 > 6309.57 > 2511.89 > 3162.28 > 3162.28 > 398.11 > 3162.28 > 3981.07 $$$$ 103905407 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 9 18 2 0 0 0 0 18 19 1 0 0 0 0 6 19 2 0 0 0 0 M END > 3415 > 103905407 > MFCD07371618 > ACD > 284 > 1 > O=C1NCCc2c1[nH]c3ccccc23 > 258.27 > 1.9 > 3 > 2 > 71.19 > 0.08 > 7943.28 > 794.33 > 2511.89 > 6309.57 > 501.19 > 501.19 > 5011.87 > 2511.89 > 794.33 > 3981.07 > 1995.26 > 398.11 > 1584.89 > 6309.57 > 2511.89 > 10000.00 > 6309.57 > 630.96 > 1995.26 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1000.00 > 1584.89 > 7943.28 > 501.19 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 630.96 > 1584.89 > 10000.00 > 1995.26 > 79.43 > 3162.28 > 1584.89 > 7943.28 > 3162.28 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 5011.87 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 79.43 > 1995.26 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 794.33 > 1995.26 > 1584.89 > 1995.26 > 158.49 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 2511.89 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905408 Marvin 03131108150D 23 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 13 23 2 0 0 0 0 18 23 1 0 0 0 0 M END > 3416 > 103905408 > 285 > 1 > c1ccc2cnccc2c1 > 313.39 > 2.13 > 4 > 3 > 88.24 > 0.33 > 5011.87 > 15.85 > 1584.89 $$$$ 103905409 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 16 22 2 0 0 0 0 M END > 3424 > 103905409 > MFCD00112725 > ACD > 289 > 1 > C(Oc1ccccc1)c2ncc(s2)c3ccncn3 > 332.81 > 3.23 > 5 > 1 > 73.92 > 0.1 > 7943.28 > 79.43 > 2511.89 > 1000.00 > 1258.93 > 63.10 > 5011.87 > 398.11 > 2511.89 > 794.33 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 1995.26 > 5011.87 > 1584.89 > 3162.28 > 3981.07 > 7943.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 199.53 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 398.11 > 7943.28 > 794.33 > 1584.89 > 10000.00 > 1995.26 > 3.98 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 398.11 > 1000.00 > 6309.57 > 1584.89 > 794.33 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 501.19 > 6309.57 > 2511.89 > 1584.89 > 7943.28 > 5011.87 > 1995.26 > 6309.57 > 3981.07 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 251.19 > 1995.26 > 316.23 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 501.19 > 398.11 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 6309.57 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 100.00 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905410 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 11 19 2 0 0 0 0 19 20 1 0 0 0 0 9 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 3427 > 103905410 > ZINC00598626 > ZINC > 292 > 2 > C1Oc2ccc(cc2O1)c3nc([nH]c3c4ccccn4)c5ccccc5 > 361.44 > 5 > 3 > 1 > 41.57 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 501.19 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3162.28 > 158.49 > 1584.89 > 1584.89 > 7943.28 > 1258.93 > 6309.57 > 630.96 > 3162.28 > 398.11 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 794.33 > 1584.89 > 1584.89 > 1000.00 > 7943.28 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 6309.57 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 5011.87 > 3981.07 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 5011.87 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 7943.28 > 10000.00 > 1584.89 > 3162.28 > 6309.57 > 25.12 > 10000.00 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1000.00 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905411 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 12 22 2 0 0 0 0 22 23 1 0 0 0 0 10 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 3428 > 103905411 > MFCD05865244 > ACD > 292 > 2 > C1Oc2ccc(cc2O1)c3nc([nH]c3c4ccccn4)c5ccccc5 > 384.39 > 3.45 > 5 > 2 > 103.12 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 100.00 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 1584.89 > 2511.89 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 3981.07 > 3162.28 > 5011.87 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3981.07 > 3981.07 $$$$ 103905412 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 13 2 0 0 0 0 6 13 1 0 0 0 0 M END > 3429 > 103905412 > 293 > 4 > O=C1Nc2ccccc2Nc3nnccc13 > 179.18 > -1.26 > 5 > 3 > 92.93 > 0 > 63095.73 > 100000.00 > 25118.86 > 79432.82 > 19952.62 > 15848.93 > 39810.72 > 100000.00 > 25118.86 > 19952.62 > 12589.25 > 19952.62 > 31622.78 > 39810.72 > 31622.78 > 100000.00 > 31622.78 > 79432.82 > 31622.78 > 50118.72 > 63095.73 > 25118.86 > 63095.73 > 50118.72 $$$$ 103905413 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 2 0 0 0 0 M END > 3430 > 103905413 > 293 > 4 > O=C1Nc2ccccc2Nc3nnccc13 > 246.65 > 2.13 > 4 > 2 > 66.91 > 0.09 > 7943.28 > 2511.89 > 1258.93 > 5011.87 > 5011.87 > 2511.89 > 100.00 > 199.53 > 1584.89 > 1584.89 > 2511.89 > 2511.89 > 10000.00 > 3162.28 > 3162.28 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 794.33 > 3162.28 > 1584.89 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 1584.89 > 5011.87 > 10000.00 > 316.23 > 2511.89 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 794.33 > 6309.57 > 7943.28 > 10000.00 > 158.49 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 398.11 $$$$ 103905414 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 2 0 0 0 0 M END > 3431 > 103905414 > 11993789 > PubChem > 293 > 4 > O=C1Nc2ccccc2Nc3nnccc13 > 338.1 > 2.36 > 4 > 2 > 66.91 > 0.13 > 1584.89 > 7943.28 > 794.33 > 2511.89 > 3162.28 > 1258.93 > 6309.57 > 1584.89 > 79.43 > 1000.00 > 794.33 > 79.43 > 100.00 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 2511.89 > 10000.00 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 125.89 > 5011.87 > 10000.00 > 398.11 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 794.33 > 10000.00 > 7943.28 > 1584.89 > 199.53 > 10000.00 > 1584.89 > 1995.26 > 251.19 > 3162.28 > 1584.89 > 7943.28 > 158.49 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 398.11 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 3981.07 > 6309.57 > 1584.89 > 501.19 > 2511.89 > 1584.89 > 1995.26 > 3162.28 > 5011.87 > 10000.00 > 1258.93 > 316.23 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 6309.57 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 5011.87 > 10000.00 > 501.19 > 2511.89 > 7943.28 > 794.33 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 794.33 > 1584.89 > 1258.93 > 1258.93 > 251.19 $$$$ 103905415 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 6 21 2 0 0 0 0 21 22 1 0 0 0 0 3 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 3433 > 103905415 > 294 > 1 > O=C1ON=C(C1=Cc2ccccc2)c3ccccc3 > 388.21 > 4.1 > 5 > 0 > 57.12 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 2511.89 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1584.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 251.19 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 158.49 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1995.26 > 316.23 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 5011.87 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 158.49 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 794.33 > 10000.00 $$$$ 103905416 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 3434 > 103905416 > 295 > 2 > c1ccc(cc1)c2cnc3ncnn3c2 > 211.22 > 1.53 > 4 > 1 > 69.09 > 0 > 100000.00 > 25118.86 > 50118.72 > 31622.78 > 39810.72 > 63095.73 > 79432.82 > 50118.72 > 50118.72 > 25118.86 > 100000.00 > 25118.86 > 50118.72 > 15848.93 > 39810.72 $$$$ 103905417 Marvin 03131108150D 10 11 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 1 0 0 0 0 M END > 3435 > 103905417 > MFCD03622473 > ACD > 295 > 2 > c1ccc(cc1)c2cnc3ncnn3c2 > 154.19 > 0.41 > 3 > 1 > 56.21 > 0 > 50118.72 > 31622.78 > 39810.72 > 79432.82 > 79432.82 > 31622.78 > 79432.82 $$$$ 103905418 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 7 23 1 0 0 0 0 2 23 2 0 0 0 0 M END > 3436 > 103905418 > 296 > 2 > O=C1NC(=NC(=C1)c2ccncc2)NCc3ccccc3 > 314.29 > 1.84 > 4 > 2 > 66.38 > 0.73 > 199.53 > 63.10 > 6309.57 > 6309.57 > 12.59 > 794.33 > 6.31 > 794.33 > 630.96 > 1995.26 > 398.11 $$$$ 103905419 Marvin 03131108150D 23 25 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 14 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 M END > 3438 > 103905419 > 306518 > MDDR > 297 > 2 > C1CNCC(C1)Nc2ncnc3[nH]ccc23 > 312.37 > 1.51 > 5 > 1 > 88.91 > 0.06 > 3981.07 > 1584.89 > 1584.89 > 3981.07 > 1995.26 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 1995.26 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 3.98 > 5.01 > 1000.00 > 6309.57 > 3162.28 > 199.53 > 1000.00 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 3162.28 > 1995.26 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 1995.26 > 3162.28 > 6309.57 > 3981.07 > 251.19 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 3162.28 > 2511.89 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 5011.87 > 1584.89 > 2511.89 > 50.12 > 3162.28 > 3162.28 > 398.11 > 6309.57 > 2511.89 > 3162.28 > 630.96 > 630.96 > 630.96 > 3162.28 > 1258.93 > 3162.28 > 1584.89 > 7943.28 > 1258.93 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 251.19 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 1584.89 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 630.96 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 1584.89 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 3981.07 $$$$ 103905420 Marvin 03131108150D 22 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 14 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 3439 > 103905420 > 297 > 2 > C1CNCC(C1)Nc2ncnc3[nH]ccc23 > 303.36 > 0.78 > 5 > 2 > 85.35 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 316.23 > 31.62 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 1995.26 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905421 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 M END > 3441 > 103905421 > MFCD00563895 > ACD > 299 > 1 > O=C1CCCC2=C1Sc3ccccc3N2 > 279.79 > 3.36 > 3 > 1 > 29.1 > 0.04 > 7943.28 > 630.96 > 1995.26 > 5011.87 > 3162.28 > 2511.89 > 7943.28 > 10000.00 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 316.23 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1258.93 > 3981.07 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 5011.87 > 10000.00 $$$$ 103905422 Marvin 03131108150D 12 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 M END > 3442 > 103905422 > MFCD00079113 > ACD > 300 > 2 > c1ncc2nc[nH]c2n1 > 163.18 > -0.15 > 4 > 1 > 57.7 > 0 > 12589.25 > 15848.93 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 7943.28 > 12589.25 > 7943.28 $$$$ 103905423 Marvin 03131108150D 12 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 8 12 2 0 0 0 0 M END > 3443 > 103905423 > 221159 > PubChem > 300 > 2 > c1ncc2nc[nH]c2n1 > 163.18 > -2.50E-02 > 4 > 1 > 57.7 > 0 > 5011.87 > 12589.25 $$$$ 103905424 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 M END > 3444 > 103905424 > 301 > 1 > c1ccc(cc1)c2n[nH]cc2c3ccncn3 > 291.14 > 3.72 > 3 > 1 > 54.46 > 0.04 > 7943.28 > 7943.28 > 2511.89 > 3981.07 > 1258.93 > 6309.57 > 5011.87 > 501.19 > 794.33 > 7943.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 630.96 > 3162.28 > 794.33 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 6309.57 > 6309.57 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 1584.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 50.12 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 316.23 > 1995.26 > 10000.00 > 1584.89 > 1995.26 > 7943.28 > 5011.87 > 3981.07 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905425 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 10 16 2 0 0 0 0 M END > 3455 > 103905425 > MFCD01104869 > ACD > 307 > 1 > c1cnc2sc3cncnc3c2c1 > 230.29 > 2.15 > 4 > 1 > 64.69 > 0.1 > 7943.28 > 2511.89 > 1258.93 > 501.19 > 5011.87 > 398.11 > 2511.89 > 630.96 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 3981.07 > 2511.89 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 5011.87 > 10000.00 > 1995.26 > 398.11 > 7943.28 > 1995.26 > 2511.89 > 3162.28 > 1258.93 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 63.10 > 3162.28 > 3162.28 > 5011.87 > 1584.89 > 1000.00 > 7943.28 > 31.62 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 501.19 > 398.11 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 31.62 > 3162.28 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 3981.07 > 1584.89 > 5011.87 > 7943.28 > 2511.89 > 10000.00 > 630.96 $$$$ 103905426 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 18 2 0 0 0 0 8 19 1 0 0 0 0 4 19 2 0 0 0 0 M END > 3456 > 103905426 > 308 > 1 > c1ccc(cc1)n2ccc3ccccc23 > 270.71 > 3.57 > 1 > 1 > 48.02 > 0 > 3981.07 > 3981.07 > 2511.89 $$$$ 103905427 Marvin 03131108150D 50 57 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 18 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 16 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 12 38 2 0 0 0 0 38 39 1 0 0 0 0 9 39 2 0 0 0 0 8 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 6 45 1 0 0 0 0 40 45 2 0 0 0 0 4 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 2 49 2 0 0 0 0 49 50 1 0 0 0 0 M END > 3458 > 103905427 > 310 > 2 > O=C1Nc2ccccc2Nc3cc(ccc13)c4cn(Cc5ccccc5)c6cnccc46 > 675.7 > 7.14 > 6 > 2 > 80.65 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 19.95 > 3981.07 > 2511.89 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1995.26 > 3162.28 > 5011.87 > 3981.07 > 10000.00 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 10000.00 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 3981.07 > 3981.07 > 2511.89 > 1000.00 > 6309.57 > 3162.28 > 6309.57 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 1000.00 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 100.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 6309.57 > 630.96 > 3981.07 > 3981.07 $$$$ 103905428 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 9 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 8 29 1 0 0 0 0 5 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 3461 > 103905428 > 25263111 > PubChem > 312 > 3 > C(Oc1csc(c1)n2cnc3ccccc23)c4ccccc4 > 478.44 > 5.31 > 6 > 1 > 82.81 > 0.29 > 3981.07 > 630.96 > 630.96 > 6309.57 > 2.51 > 794.33 > 501.19 > 50.12 > 2511.89 > 398.11 > 3981.07 > 1584.89 > 1258.93 > 794.33 > 398.11 > 158.49 > 199.53 > 794.33 > 5011.87 > 7943.28 > 3162.28 > 3981.07 > 630.96 > 2511.89 > 794.33 > 5011.87 > 125.89 > 25.12 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 125.89 > 794.33 > 7943.28 > 794.33 > 125.89 > 100000.00 > 1584.89 > 6.31 > 79.43 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 31.62 > 1995.26 > 1584.89 > 794.33 > 1258.93 > 1584.89 > 2511.89 > 1258.93 > 7943.28 > 10000.00 > 1995.26 > 1584.89 > 199.53 > 63.10 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 3162.28 > 1000.00 > 2511.89 > 5011.87 > 3162.28 > 7943.28 > 12.59 > 5011.87 > 7943.28 > 10000.00 > 1000.00 > 3981.07 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 3981.07 > 1995.26 > 39.81 > 1584.89 > 1584.89 > 1258.93 > 3981.07 > 158.49 > 3162.28 > 1000.00 > 251.19 > 1995.26 > 10000.00 > 398.11 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 251.19 > 3981.07 > 100.00 > 398.11 > 1000.00 > 7943.28 > 501.19 > 3162.28 > 3981.07 > 1584.89 > 630.96 > 10000.00 > 630.96 $$$$ 103905429 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 11 24 2 0 0 0 0 24 25 1 0 0 0 0 9 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 8 29 1 0 0 0 0 5 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 3 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 3462 > 103905429 > 364039 > MDDR > 312 > 3 > C(Oc1csc(c1)n2cnc3ccccc23)c4ccccc4 > 477.46 > 4.68 > 5 > 1 > 88.6 > 0.24 > 7943.28 > 501.19 > 6309.57 > 1258.93 > 5011.87 > 3981.07 > 125.89 > 50.12 > 794.33 > 7943.28 > 1995.26 > 1000.00 > 1258.93 > 199.53 > 251.19 > 1995.26 > 7943.28 > 6309.57 > 251.19 > 3162.28 > 3981.07 > 501.19 > 398.11 > 5011.87 > 5011.87 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 1000.00 > 501.19 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 398.11 > 3162.28 > 100000.00 > 1000.00 > 12.59 > 199.53 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7.94 > 251.19 > 1000.00 > 1995.26 > 125.89 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 158.49 > 199.53 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 251.19 > 6309.57 > 5011.87 > 63.10 > 199.53 > 7943.28 > 6309.57 > 7943.28 > 251.19 > 7943.28 > 10000.00 > 199.53 > 10000.00 > 12.59 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 63.10 > 316.23 > 1584.89 > 251.19 > 3981.07 > 100.00 > 1584.89 > 7943.28 > 7943.28 > 158.49 > 3162.28 > 3981.07 > 1584.89 > 10000.00 > 630.96 $$$$ 103905430 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 3463 > 103905430 > 10409707 > PubChem > 312 > 3 > C(Oc1csc(c1)n2cnc3ccccc23)c4ccccc4 > 417.4 > 4.72 > 3 > 1 > 70.14 > 0.03 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 7943.28 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 1584.89 > 10000.00 > 1995.26 > 1000.00 > 3162.28 > 100000.00 > 1584.89 > 39.81 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 125.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 1995.26 > 3981.07 > 3981.07 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 794.33 > 10000.00 > 1584.89 > 251.19 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905431 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 3476 > 103905431 > MFCD00104620 > ACD > 318 > 3 > c1cnc2ccnn2c1 > 238.04 > 0.52 > 4 > 1 > 80 > 0 > 100000.00 > 79432.82 $$$$ 103905432 Marvin 03131108150D 10 10 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 M END > 3477 > 103905432 > MFCD00052343 > ACD > 318 > 3 > c1cnc2ccnn2c1 > 154.56 > 0.58 > 4 > 1 > 75.59 > 0 > 100000.00 > 50118.72 $$$$ 103905433 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 M END > 3478 > 103905433 > 5356633 > PubChem > 318 > 3 > c1cnc2ccnn2c1 > 170.56 > 0.31 > 3 > 2 > 66.91 > 0 > 79432.82 > 79432.82 $$$$ 103905434 Marvin 03131108150D 35 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 7 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 29 35 2 0 0 0 0 M END > 3480 > 103905434 > 15042063 > PubChem > 320 > 1 > C(c1ccccc1)n2ccc3ccccc23 > 515.19 > 7.55 > 3 > 2 > 37.19 > 0 > 5011.87 > 7943.28 > 6309.57 > 2511.89 > 3981.07 > 1995.26 > 7943.28 $$$$ 103905435 Marvin 03131108150D 19 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 M END > 3481 > 103905435 > 321 > 1 > O=C(c1ccccc1)c2cncs2 > 275.37 > 2.98 > 4 > 2 > 68.01 > 0.09 > 3981.07 > 3981.07 > 199.53 > 3162.28 > 2511.89 > 2511.89 > 3981.07 > 5011.87 > 316.23 > 199.53 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 100.00 > 158.49 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 316.23 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905436 Marvin 03131108150D 19 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 3482 > 103905436 > 322 > 1 > c1ccc2nccnc2c1 > 280.75 > 2.39 > 5 > 2 > 59.07 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 501.19 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905437 Marvin 03131108150D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 8 15 2 0 0 0 0 7 16 2 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 17 29 2 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 30 35 1 0 0 0 0 M END > 3484 > 103905437 > 447873 > PubChem > 324 > 3 > C1CCC(CC1)Nc2nccc(n2)c3[nH]c(nc3c4ccccc4)C5CCNCC5 > 513.51 > 6.6 > 5 > 2 > 67.66 > 0.15 > 3981.07 > 1584.89 > 2511.89 > 316.23 > 1584.89 > 5011.87 > 398.11 > 1584.89 > 794.33 > 125.89 > 2511.89 > 1000.00 > 1584.89 > 1584.89 > 2511.89 > 2511.89 > 630.96 > 39.81 > 19.95 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 1258.93 > 3162.28 > 794.33 > 2511.89 > 7943.28 > 2511.89 > 6309.57 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 1584.89 > 7943.28 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 125.89 > 1995.26 > 7943.28 > 3162.28 > 3162.28 > 1995.26 > 1584.89 > 7943.28 > 3981.07 > 630.96 > 10000.00 > 2511.89 > 79.43 > 3981.07 > 1000.00 > 2511.89 > 7.94 > 6309.57 > 1995.26 > 1000.00 > 6309.57 > 7943.28 > 1995.26 > 125.89 > 7943.28 > 3981.07 > 1000.00 > 1995.26 > 10000.00 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 3981.07 > 3162.28 > 158.49 > 630.96 $$$$ 103905438 Marvin 03131108150D 16 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 3488 > 103905438 > 326 > 4 > O=C1NN=C(C=C1)c2ccccc2 > 215.25 > 0.26 > 3 > 1 > 58.69 > 0 > 31622.78 > 50118.72 $$$$ 103905439 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 M END > 3490 > 103905439 > 13811517 > PubChem > 326 > 4 > O=C1NN=C(C=C1)c2ccccc2 > 243.26 > 0.15 > 4 > 1 > 75.76 > 0 > 31622.78 > 63095.73 > 79432.82 > 50118.72 > 79432.82 > 79432.82 > 63095.73 > 100000.00 > 7943.28 > 1258.93 > 19952.62 > 79432.82 > 79432.82 > 50118.72 > 50118.72 > 63095.73 > 7943.28 > 100000.00 > 3162.28 $$$$ 103905440 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 M END > 3491 > 103905440 > 326 > 4 > O=C1NN=C(C=C1)c2ccccc2 > 245.28 > 0.19 > 4 > 3 > 87.71 > 0 > 50118.72 > 31622.78 > 50118.72 $$$$ 103905441 Marvin 03131108150D 20 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 13 18 2 0 0 0 0 8 19 1 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 2 20 2 0 0 0 0 M END > 3492 > 103905441 > MFCD09037522 > ACD > 327 > 1 > O=C1Cc2c([nH]c3ccccc23)c4ncccc4N1 > 328.16 > 2.95 > 2 > 2 > 57.78 > 0.08 > 7943.28 > 2511.89 > 1258.93 > 5011.87 > 5011.87 > 398.11 > 2511.89 > 100.00 > 5.01 > 10.00 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 630.96 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 6309.57 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 501.19 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 3981.07 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905442 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 16 1 0 0 0 0 2 16 1 0 0 0 0 5 16 2 0 0 0 0 M END > 3494 > 103905442 > 328 > 4 > c1ccc(cc1)c2ccc3ncccc3c2 > 210.23 > 2.33 > 2 > 2 > 41.13 > 0 > 10000.00 > 19952.62 > 39810.72 > 12589.25 > 25118.86 > 19952.62 > 39810.72 > 19952.62 > 19952.62 > 31622.78 > 12589.25 > 7943.28 > 12589.25 > 19952.62 > 1584.89 > 19952.62 > 12589.25 > 12589.25 > 19952.62 > 19952.62 > 19952.62 > 50118.72 > 15848.93 > 15848.93 > 19952.62 > 31622.78 > 15848.93 > 15848.93 > 31622.78 > 25118.86 > 1000.00 > 12589.25 > 100000.00 > 15848.93 > 79432.82 > 12589.25 > 79432.82 > 79432.82 > 79432.82 > 39810.72 > 50118.72 > 79432.82 > 19952.62 > 15848.93 > 19952.62 > 12589.25 > 15848.93 > 25118.86 > 19952.62 > 15848.93 > 50118.72 > 12589.25 > 12589.25 $$$$ 103905443 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 2 0 0 0 0 8 13 1 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 14 20 2 0 0 0 0 M END > 3495 > 103905443 > 328 > 4 > c1ccc(cc1)c2ccc3ncccc3c2 > 263.29 > 1.79 > 3 > 2 > 82 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 5011.87 > 5011.87 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1000.00 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 630.96 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 316.23 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 100.00 > 7943.28 > 1584.89 > 3162.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 501.19 > 7943.28 > 3981.07 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905444 Marvin 03131108150D 30 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 14 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 18 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > 3498 > 103905444 > 329 > 5 > C1Cc2nc(c3ccccc3)c(c4ccc5nncn5n4)n2C1 > 410.42 > 3.78 > 5 > 1 > 81.13 > 0.03 > 7943.28 > 501.19 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 3981.07 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 2511.89 > 6309.57 > 79.43 > 3162.28 > 1258.93 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 630.96 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 398.11 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 3981.07 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905445 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 5 13 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 14 21 1 0 0 0 0 17 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 22 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 3500 > 103905445 > 25167971 > PubChem > 329 > 5 > C1Cc2nc(c3ccccc3)c(c4ccc5nncn5n4)n2C1 > 396.39 > 3.44 > 5 > 1 > 81.13 > 0.03 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 501.19 > 10000.00 > 5011.87 > 10000.00 > 7943.28 > 2511.89 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 794.33 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905446 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 2 0 0 0 0 M END > 3502 > 103905446 > 330 > 3 > C(Nc1ccccc1)c2c[nH]nc2c3ccccc3 > 292.35 > 4.71 > 2 > 1 > 24.92 > 0.11 > 3981.07 > 316.23 > 1584.89 > 3162.28 > 3981.07 > 100.00 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 1258.93 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 1584.89 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 398.11 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 398.11 > 199.53 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1000.00 > 1584.89 > 3981.07 > 794.33 > 316.23 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 1995.26 > 3981.07 > 3981.07 $$$$ 103905447 Marvin 03131108150D 12 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 1 12 1 0 0 0 0 8 12 1 0 0 0 0 M END > 3503 > 103905447 > MFCD00090298 > ACD > 330 > 3 > C(Nc1ccccc1)c2c[nH]nc2c3ccccc3 > 156.18 > 2.37 > 1 > 1 > 28.68 > 0 > 19952.62 > 63095.73 > 63095.73 > 63095.73 > 63095.73 > 31622.78 > 63095.73 > 50118.72 > 50118.72 > 3981.07 > 19952.62 > 15848.93 > 15848.93 > 50118.72 > 10000.00 > 15848.93 > 39810.72 > 79432.82 > 100000.00 > 6309.57 > 79432.82 > 79432.82 > 100000.00 > 79432.82 > 79432.82 > 50118.72 > 100000.00 > 63095.73 > 31622.78 > 50118.72 > 1258.93 > 63095.73 > 19952.62 > 31622.78 > 15848.93 > 79432.82 > 15848.93 > 39810.72 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 19952.62 > 15848.93 > 19952.62 > 15848.93 > 25118.86 > 19952.62 > 39810.72 > 63095.73 > 39810.72 $$$$ 103905448 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 9 27 2 0 0 0 0 27 28 1 0 0 0 0 6 28 2 0 0 0 0 M END > 3504 > 103905448 > 330 > 3 > C(Nc1ccccc1)c2c[nH]nc2c3ccccc3 > 387.4 > 5.42 > 3 > 2 > 57.78 > 0 > 3981.07 > 3981.07 > 1995.26 > 1258.93 $$$$ 103905449 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 M END > 3506 > 103905449 > 331 > 4 > c1ccc(cc1)c2ccc3cnccc3c2 > 270.35 > 2.58 > 3 > 2 > 45.15 > 0.05 > 7943.28 > 5011.87 > 2511.89 > 6309.57 > 1258.93 > 794.33 > 5011.87 > 2511.89 > 6309.57 > 1995.26 > 794.33 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 398.11 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3162.28 > 1584.89 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 3162.28 > 1584.89 > 10000.00 > 1995.26 > 316.23 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 501.19 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 1000.00 > 3981.07 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 1258.93 > 6309.57 > 1995.26 > 100.00 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 1258.93 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 1000.00 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 3162.28 > 1258.93 > 7943.28 $$$$ 103905450 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 3507 > 103905450 > 331 > 4 > c1ccc(cc1)c2ccc3cnccc3c2 > 265.31 > 1.76 > 4 > 2 > 58.04 > 0.01 > 7943.28 > 5011.87 > 6309.57 > 1584.89 > 7943.28 > 6309.57 > 1258.93 > 6309.57 > 1258.93 > 10000.00 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 10000.00 > 501.19 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 3162.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905451 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 3508 > 103905451 > 331 > 4 > c1ccc(cc1)c2ccc3cnccc3c2 > 264.32 > 2.91 > 3 > 2 > 45.15 > 0.04 > 7943.28 > 7943.28 > 7943.28 > 794.33 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905452 Marvin 03131108150D 14 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 6 14 1 0 0 0 0 M END > 3510 > 103905452 > 12666261 > PubChem > 333 > 1 > c1ccc2c(c1)nc3ncncn23 > 185.19 > 1.62 > 4 > 1 > 69.09 > 0 > 79432.82 > 39810.72 > 19952.62 > 39810.72 > 19952.62 > 79432.82 > 79432.82 > 79432.82 > 100000.00 > 63095.73 > 79432.82 > 100000.00 > 79432.82 > 79432.82 > 7943.28 > 79432.82 > 79432.82 $$$$ 103905453 Marvin 03131108150D 31 34 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 15 31 1 0 0 0 0 11 31 2 0 0 0 0 M END > 3513 > 103905453 > 394210 > MDDR > 336 > 1 > C(COc1cncc(c1)c2cc3cn[nH]c3cn2)Cc4ccccc4 > 427.42 > 3.43 > 5 > 2 > 89.71 > 0.49 > 12.59 > 3981.07 > 2511.89 > 2511.89 > 3.98 > 5011.87 > 398.11 > 1584.89 > 794.33 > 1995.26 > 1584.89 > 1258.93 > 7943.28 > 2511.89 > 63.10 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 398.11 > 12.59 > 1584.89 > 1258.93 > 7.94 > 15.85 > 3162.28 > 1584.89 > 31.62 > 1995.26 > 3162.28 > 1584.89 > 2511.89 > 6.31 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1.26 > 1995.26 > 19.95 > 63.10 > 63.10 > 15.85 > 398.11 > 79.43 > 1584.89 > 501.19 > 5.01 > 10.00 > 10.00 > 10.00 > 79.43 > 63.10 > 158.49 > 79.43 > 316.23 > 398.11 > 630.96 > 3.98 > 630.96 > 316.23 > 199.53 > 2511.89 > 25.12 > 251.19 > 79.43 > 12.59 > 1995.26 > 501.19 > 79.43 > 31.62 > 31.62 > 794.33 > 25.12 > 1995.26 > 1584.89 > 1995.26 > 251.19 > 2511.89 > 79.43 > 1584.89 > 199.53 > 100.00 > 316.23 > 794.33 > 125.89 > 3162.28 > 3981.07 > 1000.00 > 1584.89 > 10000.00 > 630.96 > 7943.28 > 1584.89 > 1995.26 > 15.85 > 31.62 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 79.43 > 398.11 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 63.10 > 630.96 $$$$ 103905454 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 7 22 2 0 0 0 0 22 23 1 0 0 0 0 4 23 2 0 0 0 0 M CHG 2 1 -1 2 1 M END > 3518 > 103905454 > 340 > 1 > O=C1N2C(=Nc3ccccc13)C(=O)c4ccccc24 > 372.13 > 2.97 > 5 > 0 > 95.56 > 0.09 > 1995.26 > 199.53 > 2511.89 > 3162.28 > 1995.26 > 1995.26 > 2511.89 > 3162.28 > 630.96 > 2511.89 > 1000.00 > 2511.89 > 2511.89 > 3162.28 > 3162.28 > 3162.28 > 1258.93 > 1258.93 > 3162.28 > 3162.28 > 1995.26 > 1995.26 $$$$ 103905455 Marvin 03131108150D 31 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 5 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 2 0 0 0 0 M END > 3519 > 103905455 > 16730109 > PubChem > 341 > 1 > O=C(Nc1ccon1)c2cccc(Nc3ncnc4c3cnn4c5ccccc5)c2 > 411.42 > 3.39 > 6 > 2 > 110.76 > 0.04 > 7943.28 > 7943.28 > 25.12 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 398.11 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 251.19 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 100000.00 > 1584.89 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 6309.57 > 1995.26 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1000.00 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 31.62 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 3.98 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 6.31 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 501.19 $$$$ 103905456 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 6 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 14 18 2 0 0 0 0 M END > 3521 > 103905456 > 342 > 3 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3cccc4oncc34 > 240.26 > 2.24 > 3 > 1 > 61.28 > 0 > 63095.73 > 3981.07 > 100000.00 > 79432.82 > 63095.73 > 50118.72 > 79432.82 > 100000.00 > 31622.78 > 79432.82 > 79432.82 > 3981.07 > 100000.00 > 63095.73 > 50118.72 > 15848.93 > 100000.00 > 79432.82 > 12589.25 > 79432.82 > 50118.72 > 79432.82 > 39810.72 > 63095.73 > 50118.72 > 100000.00 > 7943.28 > 79432.82 > 100000.00 > 79432.82 > 79432.82 > 63095.73 $$$$ 103905457 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 15 25 2 0 0 0 0 10 26 2 0 0 0 0 26 27 1 0 0 0 0 7 27 2 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 3 33 1 0 0 0 0 28 33 2 0 0 0 0 M END > 3522 > 103905457 > 11856995 > PubChem > 342 > 3 > O=C(Nc1ccccc1)Nc2ccc(cc2)c3cccc4oncc34 > 458.39 > 5.59 > 5 > 3 > 111.64 > 1 > 5.01 > 0.63 > 1.26 > 79.43 > 1.00 > 31.62 > 1.58 > 15.85 > 125.89 > 12.59 > 63.10 > 199.53 $$$$ 103905458 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > 3523 > 103905458 > 9820089 > PubChem > 343 > 1 > O=C1Nc2ccccc2C(=C1)c3ccccc3 > 356.59 > 3.94 > 3 > 3 > 69.56 > 0.03 > 7943.28 > 6309.57 > 6309.57 > 794.33 > 5011.87 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 3981.07 > 10000.00 > 5011.87 > 1258.93 > 5011.87 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 398.11 > 3162.28 > 3162.28 > 1995.26 > 1258.93 > 3162.28 > 3162.28 > 3981.07 > 5011.87 > 3162.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 3981.07 > 1258.93 > 1258.93 > 7943.28 > 5011.87 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 10000.00 > 7943.28 > 1584.89 > 1584.89 > 2511.89 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 3162.28 > 7943.28 > 3981.07 > 5011.87 > 1258.93 > 10000.00 > 7943.28 > 7943.28 > 2511.89 > 316.23 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 2511.89 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 1584.89 > 7943.28 $$$$ 103905459 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 14 23 2 0 0 0 0 11 23 1 0 0 0 0 M END > 3524 > 103905459 > MFCD01001103 > ACD > 344 > 1 > N(c1ccccc1)c2nc(cs2)c3cnc4ccccn34 > 322.38 > 2.9 > 4 > 2 > 62.45 > 0.09 > 7943.28 > 7943.28 > 6309.57 > 630.96 > 5011.87 > 1995.26 > 3981.07 > 3162.28 > 7943.28 > 6309.57 > 3981.07 > 630.96 > 1000.00 > 10000.00 > 5011.87 > 5011.87 > 794.33 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 5011.87 > 794.33 > 7943.28 > 3981.07 > 316.23 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 10000.00 > 794.33 > 6309.57 > 7943.28 > 6309.57 > 1000.00 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 2511.89 > 7943.28 > 398.11 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905460 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 2 0 0 0 0 18 19 1 0 0 0 0 4 19 2 0 0 0 0 M END > 3526 > 103905460 > 346 > 1 > O=C1c2ccccc2Nc3ncccc13 > 252.31 > 4.02 > 3 > 1 > 41.99 > 0.24 > 251.19 > 3981.07 > 158.49 > 3162.28 > 1584.89 > 794.33 > 3981.07 > 1584.89 > 501.19 > 630.96 > 3981.07 > 2511.89 > 3162.28 > 1584.89 > 3981.07 > 251.19 > 251.19 > 2511.89 > 3162.28 > 630.96 > 5011.87 > 125.89 > 794.33 > 1258.93 > 1000.00 > 1258.93 > 3162.28 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 251.19 > 2511.89 > 3981.07 > 3162.28 > 3162.28 > 1000.00 > 3162.28 > 1995.26 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 1000.00 > 1000.00 > 3981.07 > 3981.07 > 316.23 > 1258.93 > 3162.28 > 1258.93 > 2511.89 > 125.89 > 2511.89 > 100000.00 > 3162.28 > 5011.87 > 2511.89 > 3981.07 > 125.89 > 251.19 > 3981.07 > 158.49 $$$$ 103905461 Marvin 03131108150D 17 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 3528 > 103905461 > 348 > 1 > c1cnc2ccnn2c1 > 232.28 > 1.65 > 3 > 1 > 73.28 > 0.06 > 1995.26 > 63095.73 > 50118.72 > 3981.07 > 7943.28 > 79432.82 > 100000.00 > 63095.73 > 50118.72 > 100000.00 > 79432.82 > 50118.72 > 1000.00 > 100000.00 > 100000.00 > 630.96 > 15848.93 $$$$ 103905462 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 M END > 3529 > 103905462 > 349 > 3 > O=C1NC2=C(C=C1)C(=O)NN2 > 193.2 > -6.50E-02 > 3 > 3 > 70.22 > 0 > 50118.72 > 31622.78 > 39810.72 > 12589.25 > 50118.72 > 10000.00 > 19952.62 > 15848.93 > 15848.93 > 63095.73 > 79432.82 > 19952.62 > 63095.73 > 100000.00 > 3981.07 > 39810.72 > 15848.93 > 100000.00 > 100000.00 > 63095.73 > 50118.72 > 63095.73 > 79432.82 > 50118.72 > 50118.72 > 100000.00 > 79432.82 > 31622.78 > 63095.73 > 15848.93 > 31622.78 > 5011.87 > 63095.73 > 50118.72 > 100000.00 > 63095.73 > 15848.93 > 63095.73 > 25118.86 > 39810.72 $$$$ 103905463 Marvin 03131108150D 32 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 2 0 0 0 0 16 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 9 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 7 32 1 0 0 0 0 26 32 1 0 0 0 0 M END > 3532 > 103905463 > 350 > 3 > C(Oc1cccc(c1)c2nc(C3CC(CN4CCCC4)C3)n5ccncc25)c6ccccc6 > 421.49 > 3.76 > 5 > 2 > 89.33 > 0.09 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 31.62 > 1584.89 > 1584.89 > 1258.93 > 794.33 > 794.33 > 10000.00 > 3162.28 > 1995.26 > 1995.26 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 316.23 > 630.96 > 7943.28 > 630.96 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6.31 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 1995.26 > 7943.28 > 316.23 > 5011.87 > 6309.57 > 6309.57 > 3162.28 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 316.23 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 501.19 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 100.00 > 630.96 > 1995.26 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905464 Marvin 03131108150D 34 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 14 23 1 0 0 0 0 10 23 2 0 0 0 0 9 24 2 0 0 0 0 2 24 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 27 34 1 0 0 0 0 25 34 1 0 0 0 0 M END > 3533 > 103905464 > 11442386 > PubChem > 350 > 3 > C(Oc1cccc(c1)c2nc(C3CC(CN4CCCC4)C3)n5ccncc25)c6ccccc6 > 453.58 > 4.46 > 5 > 1 > 68.67 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 3981.07 > 630.96 > 7943.28 > 6309.57 > 100.00 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1000.00 > 3162.28 > 10000.00 > 6309.57 > 7943.28 > 2511.89 > 1584.89 > 1584.89 > 630.96 > 1258.93 > 7943.28 > 2511.89 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 79.43 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 794.33 > 1995.26 > 398.11 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 794.33 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 251.19 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 7943.28 > 5011.87 > 1258.93 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 1995.26 > 1000.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905465 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 10 22 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 3535 > 103905465 > MFCD00826536 > ACD > 351 > 3 > O=C(NN=Cc1cccs1)c2nnn(c3cnon3)c2c4ccccc4 > 375.34 > 1.67 > 8 > 2 > 150 > 0.02 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 1258.93 > 3981.07 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 3981.07 > 10000.00 > 5011.87 > 316.23 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 6309.57 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 630.96 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 5011.87 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1258.93 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 1258.93 > 10000.00 $$$$ 103905466 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 13 24 2 0 0 0 0 10 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 3536 > 103905466 > 351 > 3 > O=C(NN=Cc1cccs1)c2nnn(c3cnon3)c2c4ccccc4 > 422.42 > 2.64 > 7 > 2 > 140.19 > 0 > 3162.28 > 6309.57 > 10000.00 $$$$ 103905467 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 M END > 3537 > 103905467 > MFCD00464908 > ACD > 351 > 3 > O=C(NN=Cc1cccs1)c2nnn(c3cnon3)c2c4ccccc4 > 182.14 > -0.67 > 6 > 2 > 115.88 > 0 > 39810.72 > 63095.73 $$$$ 103905468 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 3538 > 103905468 > 352 > 3 > c1cc2[nH]cnc2s1 > 196.23 > 0.36 > 3 > 2 > 86.93 > 0 > 12589.25 > 10000.00 > 79432.82 > 79432.82 > 39810.72 > 25118.86 > 79432.82 $$$$ 103905469 Marvin 03131108150D 10 11 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 M END > 3539 > 103905469 > 352 > 3 > c1cc2[nH]cnc2s1 > 153.2 > 1.07 > 2 > 1 > 43.84 > 0 > 79432.82 > 50118.72 > 63095.73 > 79432.82 > 19952.62 $$$$ 103905470 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 3540 > 103905470 > 43237179 > PubChem > 352 > 3 > c1cc2[nH]cnc2s1 > 195.24 > 0.8 > 2 > 1 > 60.91 > 0 > 79432.82 > 25118.86 > 50118.72 > 25118.86 > 79432.82 > 100000.00 > 31622.78 > 79432.82 > 39810.72 > 50118.72 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 1995.26 > 25118.86 $$$$ 103905471 Marvin 03131108150D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 15 26 1 0 0 0 0 11 26 2 0 0 0 0 14 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M CHG 2 27 1 29 -1 M END > 3541 > 103905471 > 44440493 > PubChem > 353 > 2 > C(Nc1ccnc(NCc2ccccc2)n1)C3CCCCC3 > 416.54 > 2.8 > 8 > 3 > 121.68 > 0.13 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 1258.93 > 3162.28 > 5011.87 > 794.33 > 1258.93 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 316.23 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1995.26 > 501.19 > 7943.28 > 501.19 > 1584.89 > 1258.93 > 10000.00 > 199.53 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 3162.28 > 1584.89 > 398.11 > 2511.89 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 1584.89 > 1995.26 > 125.89 > 1584.89 > 1584.89 > 794.33 > 630.96 > 10000.00 > 1258.93 > 316.23 > 1584.89 > 630.96 > 1995.26 > 3981.07 > 3162.28 > 1000.00 > 10000.00 > 7943.28 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 1258.93 > 19.95 > 7943.28 > 2511.89 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 630.96 > 251.19 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 251.19 > 10000.00 > 1584.89 > 501.19 > 3162.28 > 1584.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1258.93 > 1584.89 $$$$ 103905472 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 9 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 3 28 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > 3542 > 103905472 > 10408604 > PubChem > 353 > 2 > C(Nc1ccnc(NCc2ccccc2)n1)C3CCCCC3 > 404.89 > 2.92 > 7 > 3 > 121.68 > 0.11 > 7943.28 > 794.33 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 2511.89 > 794.33 > 630.96 > 630.96 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 1000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3981.07 > 630.96 > 5011.87 > 1584.89 > 1258.93 > 10000.00 > 125.89 > 2511.89 > 1584.89 > 6309.57 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 3981.07 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 5011.87 > 6309.57 > 1584.89 > 1995.26 > 199.53 > 1584.89 > 1995.26 > 630.96 > 794.33 > 10000.00 > 1258.93 > 630.96 > 1584.89 > 2511.89 > 7943.28 > 6309.57 > 3162.28 > 794.33 > 10000.00 > 7943.28 > 630.96 > 1584.89 > 6309.57 > 3981.07 > 5011.87 > 5011.87 > 50.12 > 7943.28 > 1584.89 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 398.11 > 251.19 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 2511.89 > 630.96 $$$$ 103905473 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 M END > 3543 > 103905473 > MFCD00270881 > ACD > 354 > 1 > O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4 > 307.34 > 3.34 > 4 > 0 > 38.76 > 0 > 3162.28 > 100000.00 $$$$ 103905474 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 M END > 3548 > 103905474 > 356 > 3 > C1Cc2[nH]ncc2CC1c3ccccc3 > 198.26 > 2.94 > 1 > 1 > 28.68 > 0 > 39810.72 > 50118.72 > 79432.82 > 50118.72 > 79432.82 > 79432.82 > 50118.72 > 25118.86 > 31622.78 > 100000.00 > 63095.73 > 63095.73 > 39810.72 > 100000.00 > 79432.82 > 19952.62 > 39810.72 > 79432.82 > 63095.73 > 100000.00 > 79432.82 > 79432.82 > 100000.00 > 31622.78 > 100000.00 > 50118.72 > 39810.72 > 7943.28 > 50118.72 > 25118.86 > 25118.86 > 50118.72 > 63095.73 > 19952.62 $$$$ 103905475 Marvin 03131108150D 14 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 M END > 3549 > 103905475 > 356 > 3 > C1Cc2[nH]ncc2CC1c3ccccc3 > 184.24 > 2.49 > 1 > 1 > 28.68 > 0 > 39810.72 > 31622.78 > 39810.72 > 50118.72 > 79432.82 > 39810.72 > 19952.62 > 12589.25 $$$$ 103905476 Marvin 03131108150D 14 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 8 1 0 0 0 0 4 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 M END > 3550 > 103905476 > 356 > 3 > C1Cc2[nH]ncc2CC1c3ccccc3 > 184.24 > 2.49 > 1 > 1 > 28.68 > 0 > 15848.93 > 79432.82 $$$$ 103905477 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 15 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 3 0 0 0 13 27 1 0 0 0 0 M END > 3551 > 103905477 > MFCD08042188 > ACD > 357 > 1 > O=C1C=CC(=NN1Cc2ccccc2)c3ccccc3 > 366.41 > 3.67 > 5 > 0 > 60.36 > 0 > 1000.00 > 1000.00 > 3162.28 > 2511.89 > 1995.26 $$$$ 103905478 Marvin 03131108150D 28 31 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 18 28 2 0 0 0 0 M END > 3555 > 103905478 > 11280681 > PubChem > 359 > 4 > O=C(Cc1ccccc1)N2CCC3(CC2)NCCc4c3[nH]c5ccccc45 > 388.43 > 7 > 2 > 1 > 28.26 > 0 > 6309.57 > 1000.00 > 5011.87 > 3981.07 > 3162.28 > 7943.28 > 1000.00 > 2511.89 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 2511.89 > 1000.00 > 5011.87 > 3162.28 > 5011.87 > 10000.00 > 1000.00 > 2511.89 > 1995.26 > 3162.28 > 3981.07 > 7943.28 $$$$ 103905479 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 18 25 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 12 26 2 0 0 0 0 M END > 3556 > 103905479 > 359 > 4 > O=C(Cc1ccccc1)N2CCC3(CC2)NCCc4c3[nH]c5ccccc45 > 358.36 > 5.8 > 2 > 2 > 37.04 > 0.03 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 1000.00 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 3981.07 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 10000.00 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 10000.00 $$$$ 103905480 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 25 30 2 0 0 0 0 9 31 2 0 0 0 0 31 32 1 0 0 0 0 6 32 2 0 0 0 0 M END > 3557 > 103905480 > 359 > 4 > O=C(Cc1ccccc1)N2CCC3(CC2)NCCc4c3[nH]c5ccccc45 > 443.46 > 5.07 > 3 > 2 > 57.36 > 0.02 > 3981.07 > 12.59 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 7943.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905481 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 9 17 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 M END > 3558 > 103905481 > MFCD00565636 > ACD > 360 > 2 > O=C1Nc2ccccc2C(=C1C3=NNC(C3)c4ccccc4)c5ccccc5 > 341.2 > 2.5 > 4 > 2 > 58.2 > 0.14 > 1584.89 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 199.53 > 1000.00 > 5011.87 > 158.49 > 794.33 > 316.23 > 501.19 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 630.96 > 1000.00 > 1584.89 > 10000.00 > 2511.89 > 5011.87 > 199.53 > 5011.87 > 63.10 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 5011.87 > 7943.28 > 2511.89 > 501.19 > 5011.87 > 1584.89 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 6309.57 > 1258.93 > 50.12 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3162.28 > 1584.89 > 1584.89 > 1995.26 > 1258.93 > 251.19 > 2511.89 > 1995.26 > 794.33 > 1995.26 > 2511.89 > 630.96 > 1995.26 > 1995.26 > 1584.89 > 3162.28 > 1258.93 > 501.19 > 10000.00 > 1258.93 > 7943.28 > 1258.93 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 794.33 > 6309.57 > 3981.07 > 5011.87 > 2511.89 > 7943.28 > 7943.28 > 3162.28 > 1995.26 > 6309.57 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 7943.28 > 630.96 > 6309.57 > 630.96 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 5011.87 > 7943.28 > 1584.89 > 1258.93 > 1000.00 > 5011.87 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 794.33 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905482 Marvin 03131108150D 29 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 10 17 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 9 19 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 3559 > 103905482 > 360 > 2 > O=C1Nc2ccccc2C(=C1C3=NNC(C3)c4ccccc4)c5ccccc5 > 399.87 > 4.4 > 3 > 2 > 53.49 > 0.03 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 3162.28 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 1000.00 > 5011.87 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 100.00 > 7943.28 > 10000.00 > 10000.00 > 199.53 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103905483 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 3 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 8 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 2 32 1 0 0 0 0 7 32 2 0 0 0 0 M END > 3560 > 103905483 > MFCD01078956 > ACD > 361 > 1 > O=C1NNC(=O)c2c(NN=C3C(=O)N(N=C3c4ccccc4)c5ccccc5)cccc12 > 424.41 > 2.71 > 6 > 3 > 115.26 > 0.01 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 1258.93 > 10000.00 > 5011.87 > 6309.57 > 5011.87 > 7943.28 > 10000.00 > 10000.00 > 1000.00 > 6309.57 > 1995.26 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 2511.89 > 1995.26 > 5011.87 > 1258.93 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 7943.28 > 6309.57 > 3981.07 > 6309.57 > 7943.28 > 1000.00 > 5011.87 > 6309.57 > 7943.28 > 1584.89 > 3162.28 > 10000.00 > 7943.28 > 3162.28 > 10000.00 > 6309.57 > 2511.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 10000.00 > 1258.93 > 10000.00 > 7943.28 > 1258.93 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 10000.00 > 1258.93 > 3162.28 > 1258.93 > 6309.57 > 3162.28 > 7943.28 > 501.19 > 1584.89 > 10000.00 $$$$ 103905484 Marvin 03131108150D 25 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > 3561 > 103905484 > 10164041 > PubChem > 362 > 1 > N(c1ccccc1)c2ccccc2 > 465.21 > 3.23 > 4 > 3 > 62.39 > 0 > 1995.26 > 7943.28 $$$$ 103905485 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 M END > 3563 > 103905485 > 22402079 > PubChem > 364 > 2 > c1ccn2nccc2c1 > 175.19 > 0.72 > 2 > 1 > 46.4 > 0.02 > 63095.73 > 63095.73 > 79432.82 > 63095.73 > 31622.78 > 79432.82 > 63095.73 > 50118.72 > 3981.07 > 25118.86 > 19952.62 > 15848.93 > 15848.93 > 63095.73 > 25118.86 > 63095.73 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 100000.00 > 12589.25 > 50118.72 > 63095.73 > 63095.73 > 5011.87 > 31622.78 > 15848.93 > 79432.82 > 39810.72 > 79432.82 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 19952.62 > 15848.93 > 19952.62 > 12589.25 > 199.53 > 25118.86 > 19952.62 > 12589.25 > 100000.00 > 63095.73 $$$$ 103905486 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 3564 > 103905486 > 364 > 2 > c1ccn2nccc2c1 > 213.03 > 2.1 > 2 > 1 > 37.53 > 0.04 > 3981.07 > 630.96 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 1995.26 > 2511.89 > 2511.89 > 1584.89 > 2511.89 > 5011.87 > 3162.28 > 1995.26 > 3981.07 > 6309.57 > 2511.89 > 3162.28 > 5011.87 > 5011.87 > 3981.07 $$$$ 103905487 Marvin 03131108150D 20 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 13 18 2 0 0 0 0 8 19 1 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 2 20 2 0 0 0 0 M END > 3565 > 103905487 > MFCD02683595 > ACD > 365 > 1 > O=C1Cc2c([nH]c3ccccc23)c4ccccc4N1 > 327.18 > 3.67 > 1 > 2 > 44.89 > 0.18 > 3981.07 > 1995.26 > 1258.93 > 5011.87 > 5011.87 > 398.11 > 1584.89 > 63.10 > 7.94 > 19.95 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 2511.89 > 10000.00 > 7943.28 > 1995.26 > 7943.28 > 6309.57 > 1258.93 > 3162.28 > 1584.89 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 2511.89 > 10000.00 > 630.96 > 630.96 > 1584.89 > 7943.28 > 5011.87 > 100.00 > 100.00 > 630.96 > 10000.00 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1000.00 > 398.11 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 398.11 > 125.89 > 1000.00 > 7943.28 > 3162.28 > 1584.89 > 158.49 $$$$ 103905488 Marvin 03131108150D 34 38 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 12 24 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 11 27 1 0 0 0 0 27 28 2 0 0 0 0 4 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 M END > 3566 > 103905488 > 394129 > MDDR > 366 > 3 > O=C1NC=CC(=C1c2nc3ccc(cc3[nH]2)N4CCOCC4)NCCc5ccccc5 > 479.96 > 2.39 > 6 > 4 > 102.51 > 0.47 > 2511.89 > 316.23 > 25.12 > 6309.57 > 63.10 > 6309.57 > 100.00 > 199.53 > 50.12 > 25.12 > 794.33 > 3162.28 > 25.12 > 3.98 > 158.49 > 316.23 > 100.00 > 199.53 > 316.23 > 50.12 > 3162.28 > 3981.07 > 3162.28 > 7.94 > 15.85 > 3.16 > 158.49 > 10000.00 > 63.10 > 1000.00 > 7943.28 > 1584.89 > 125.89 > 3.16 > 794.33 > 1995.26 > 50.12 > 79.43 > 3162.28 > 1995.26 > 50.12 > 2511.89 > 100000.00 > 100.00 > 7943.28 > 12.59 > 7943.28 > 7943.28 > 7943.28 > 3981.07 > 25.12 > 7943.28 > 79.43 > 1584.89 > 63.10 > 1000.00 > 1584.89 > 1584.89 > 50.12 > 5011.87 > 10000.00 > 100.00 > 125.89 > 5.01 > 50.12 > 15.85 > 1000.00 > 1000.00 > 1000.00 > 5011.87 > 1258.93 > 3162.28 > 79.43 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 2511.89 > 630.96 > 7943.28 > 251.19 > 10000.00 > 6309.57 > 501.19 > 398.11 > 630.96 > 6309.57 > 501.19 > 10000.00 > 1995.26 > 199.53 > 7.94 > 316.23 > 1584.89 > 1258.93 > 6309.57 > 6309.57 > 3162.28 > 6309.57 > 1995.26 > 7943.28 > 3162.28 > 5011.87 > 12.59 > 50.12 > 10000.00 > 31.62 > 251.19 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 5011.87 > 1584.89 > 1000.00 > 398.11 > 501.19 > 158.49 > 19.95 > 3981.07 > 1995.26 > 100.00 > 25.12 > 79.43 > 7943.28 > 25.12 > 15.85 > 3162.28 > 3981.07 > 251.19 > 100.00 > 10000.00 > 251.19 $$$$ 103905489 Marvin 03131108150D 33 37 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 12 23 1 0 0 0 0 23 24 2 3 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 11 26 1 0 0 0 0 26 27 2 0 0 0 0 4 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 M END > 3567 > 103905489 > 366 > 3 > O=C1NC=CC(=C1c2nc3ccc(cc3[nH]2)N4CCOCC4)NCCc5ccccc5 > 445.51 > 1.72 > 6 > 4 > 102.51 > 1 > 31.62 > 50.12 > 251.19 > 79.43 $$$$ 103905490 Marvin 03131108150D 32 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 12 22 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 11 25 1 0 0 0 0 25 26 2 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 27 32 1 0 0 0 0 M END > 3568 > 103905490 > 366 > 3 > O=C1NC=CC(=C1c2nc3ccc(cc3[nH]2)N4CCOCC4)NCCc5ccccc5 > 429.51 > 2.55 > 5 > 3 > 82.28 > 0.75 > 1584.89 > 100.00 > 794.33 > 125.89 $$$$ 103905491 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 3573 > 103905491 > MFCD02579324 > ACD > 368 > 1 > c1ccc(cc1)c2n[nH]cc2c3ccncc3 > 221.26 > 2.59 > 2 > 1 > 41.57 > 0.06 > 19952.62 > 10000.00 > 251.19 > 12589.25 > 19952.62 > 25118.86 > 794.33 > 3981.07 > 6309.57 > 19952.62 > 7943.28 > 19952.62 > 10000.00 > 19952.62 > 5011.87 > 3162.28 > 7943.28 > 3981.07 > 1258.93 > 12589.25 > 25118.86 > 10000.00 > 2511.89 > 19952.62 > 2511.89 > 10000.00 > 15848.93 > 19952.62 > 19952.62 > 1000.00 > 1995.26 > 6309.57 > 12589.25 > 7943.28 $$$$ 103905492 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 15 22 1 0 0 0 0 2 22 1 0 0 0 0 5 22 2 0 0 0 0 M END > 3574 > 103905492 > MFCD00205069 > ACD > 369 > 1 > c1ccc(cc1)c2nnc3[nH]ncc3c2c4ccccc4 > 287.32 > 3.31 > 4 > 2 > 80.48 > 0.04 > 7943.28 > 501.19 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 398.11 > 2511.89 > 794.33 > 31.62 > 158.49 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 5011.87 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 2511.89 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 1584.89 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1258.93 > 6309.57 > 5011.87 > 3981.07 > 1584.89 > 1584.89 > 794.33 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 3162.28 > 630.96 $$$$ 103905493 Marvin 03131108150D 23 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 14 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 M END > 3575 > 103905493 > 370 > 1 > O=C(N=C1NC=CS1)c2ccccc2 > 370.92 > 3.81 > 6 > 0 > 41.9 > 0 > 6309.57 > 6309.57 > 5011.87 $$$$ 103905494 Marvin 03131108150D 14 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 5 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 2 0 0 0 0 M END > 3577 > 103905494 > 372 > 2 > c1ccc(cc1)c2c[nH]nc2c3ccccc3 > 206.24 > 2.72 > 2 > 1 > 28.68 > 0 > 10000.00 > 3981.07 > 5011.87 > 12589.25 > 19952.62 > 6309.57 > 15848.93 > 6309.57 > 3981.07 $$$$ 103905495 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 17 18 1 0 0 0 0 9 19 1 0 0 0 0 6 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 20 27 2 0 0 0 0 M END > 3578 > 103905495 > ZINC04617893 > ZINC > 372 > 2 > c1ccc(cc1)c2c[nH]nc2c3ccccc3 > 387.82 > 3.75 > 5 > 4 > 107.47 > 0 > 1258.93 > 2511.89 > 1584.89 > 3981.07 > 3162.28 > 2511.89 > 6309.57 > 1584.89 $$$$ 103905496 Marvin 03131108150D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 6 30 1 0 0 0 0 2 30 2 0 0 0 0 M END > 3579 > 103905496 > 373 > 1 > N(c1cccc(c1)c2ccccc2)c3ncncn3 > 438.79 > 3.31 > 7 > 4 > 126.04 > 0.12 > 100.00 > 7943.28 > 2511.89 > 3162.28 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1000.00 > 1584.89 > 1584.89 > 6309.57 > 1584.89 > 3162.28 > 1995.26 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 1258.93 > 1995.26 > 1995.26 > 7943.28 > 100.00 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 1995.26 > 5011.87 > 3981.07 > 1584.89 > 1995.26 > 1584.89 > 3162.28 > 3162.28 > 1584.89 > 6309.57 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 5011.87 > 7943.28 > 251.19 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1584.89 > 10000.00 > 2511.89 > 630.96 > 1995.26 > 3981.07 > 630.96 > 6309.57 > 1995.26 > 6309.57 > 3981.07 > 1258.93 > 3162.28 > 19.95 > 1995.26 > 2511.89 > 2511.89 > 3162.28 > 2511.89 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 501.19 > 1000.00 > 7943.28 > 7943.28 > 199.53 > 1000.00 > 2511.89 > 5011.87 > 501.19 > 501.19 > 79.43 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 5011.87 > 3981.07 > 2511.89 > 7943.28 > 5011.87 > 794.33 > 794.33 > 7943.28 > 7943.28 > 1584.89 > 7943.28 > 3162.28 > 630.96 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 794.33 > 1995.26 > 3981.07 > 1258.93 > 794.33 > 6309.57 > 630.96 $$$$ 103905497 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 14 24 1 0 0 0 0 10 24 2 0 0 0 0 12 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 6 31 1 0 0 0 0 2 31 2 0 0 0 0 M END > 3580 > 103905497 > MFCD09954108 > ACD > 374 > 2 > C(Cc1ccccn1)Oc2nc(NN=Cc3ccccc3)cc(n2)N4CCOCC4 > 418.49 > 3.87 > 8 > 1 > 84.76 > 0.03 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 1258.93 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 1258.93 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 7943.28 > 1584.89 > 794.33 $$$$ 103905498 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 7 17 1 0 0 0 0 3 17 2 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 M END > 3581 > 103905498 > MFCD04220755 > ACD > 374 > 2 > C(Cc1ccccn1)Oc2nc(NN=Cc3ccccc3)cc(n2)N4CCOCC4 > 316.36 > 1.04 > 8 > 2 > 98.42 > 0.01 > 3981.07 > 7943.28 > 5011.87 > 5011.87 > 3981.07 > 3981.07 > 7943.28 > 5011.87 > 5011.87 > 3981.07 > 5011.87 > 6309.57 > 10000.00 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 6309.57 > 6309.57 > 5011.87 > 6309.57 > 5011.87 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 3981.07 > 1584.89 > 5011.87 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 398.11 > 6309.57 > 7943.28 > 6309.57 > 3981.07 $$$$ 103905499 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 7 14 2 0 0 0 0 M END > 3582 > 103905499 > 375 > 2 > O=C1NCCNc2ccsc12 > 212.23 > 0.25 > 4 > 3 > 78.43 > 0 > 39810.72 > 10000.00 > 12589.25 > 2511.89 > 19952.62 > 100000.00 > 19952.62 > 25118.86 > 6309.57 > 10000.00 > 79432.82 > 25118.86 > 15848.93 > 50118.72 > 31622.78 > 100000.00 > 10000.00 > 19952.62 > 10000.00 > 39810.72 > 31622.78 > 79432.82 > 63095.73 > 10000.00 > 63095.73 > 63095.73 > 50118.72 > 79432.82 > 100000.00 > 19952.62 > 50118.72 > 31622.78 > 79432.82 > 25118.86 > 50118.72 > 39810.72 > 63095.73 > 79432.82 > 79432.82 > 31622.78 > 79432.82 > 12589.25 > 3981.07 > 12589.25 > 79432.82 > 100000.00 > 31622.78 > 12589.25 > 63095.73 > 100000.00 > 19952.62 $$$$ 103905500 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 7 13 2 0 0 0 0 M END > 3583 > 103905500 > 375 > 2 > O=C1NCCNc2ccsc12 > 196.23 > 0.27 > 3 > 2 > 72.19 > 0 > 63095.73 > 63095.73 > 63095.73 > 15848.93 > 31622.78 > 15848.93 > 100000.00 > 79432.82 > 79432.82 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 50118.72 > 100000.00 > 63095.73 > 5011.87 > 100000.00 > 79432.82 > 79432.82 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 100000.00 $$$$ 103905501 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 11 15 1 0 0 0 0 M END > 3586 > 103905501 > 18001010 > PubChem > 376 > 4 > c1ccc(cc1)c2cccc3nccn23 > 194.23 > 2.52 > 1 > 0 > 17.3 > 0 > 3162.28 > 63095.73 > 63095.73 > 79432.82 > 63095.73 > 63095.73 > 25118.86 > 63095.73 > 100000.00 > 31622.78 > 79432.82 > 10000.00 > 100000.00 > 6309.57 > 63095.73 > 63095.73 > 100000.00 > 100000.00 > 79432.82 $$$$ 103905502 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 12 16 1 0 0 0 0 M END > 3587 > 103905502 > 376 > 4 > c1ccc(cc1)c2cccc3nccn23 > 208.26 > 3 > 1 > 0 > 17.3 > 0 > 12589.25 > 39810.72 > 15848.93 > 79432.82 > 63095.73 > 79432.82 $$$$ 103905503 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 10 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 M END > 3588 > 103905503 > 12678237 > PubChem > 377 > 1 > O=C(C1C(CC(=CC1=O)c2ccccc2)c3ccccc3)c4ccccc4 > 411.88 > 5.94 > 3 > 0 > 57.93 > 0.23 > 1258.93 > 398.11 > 398.11 > 100.00 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1584.89 > 1000.00 > 1000.00 > 3162.28 > 2511.89 > 6309.57 > 1258.93 > 3981.07 > 501.19 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 158.49 > 2511.89 > 1584.89 > 1000.00 > 501.19 > 1000.00 > 5011.87 > 3981.07 > 398.11 > 316.23 > 3981.07 > 251.19 > 501.19 > 3162.28 > 1000.00 > 5011.87 > 1584.89 > 1995.26 > 501.19 > 2511.89 > 1258.93 > 3981.07 > 1584.89 > 3162.28 > 6309.57 > 3162.28 > 1584.89 > 1000.00 > 1258.93 > 316.23 > 2511.89 > 3162.28 > 1000.00 > 794.33 > 251.19 > 5011.87 > 2511.89 > 398.11 > 3162.28 > 3162.28 > 1258.93 > 3981.07 > 3981.07 $$$$ 103905504 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 11 20 1 0 0 0 0 6 20 2 0 0 0 0 4 21 2 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 M END > 3589 > 103905504 > 378 > 1 > C(Nc1ccnc(Nc2cc[nH]n2)n1)c3ccccc3 > 314.77 > 3.42 > 5 > 3 > 78.52 > 0.27 > 2511.89 > 3981.07 > 1258.93 > 3162.28 > 3981.07 > 1258.93 > 3981.07 > 501.19 > 1995.26 > 1584.89 > 794.33 > 1584.89 > 1995.26 > 1584.89 > 3981.07 > 50.12 > 50.12 > 2511.89 > 3162.28 > 12.59 > 100.00 > 199.53 > 2511.89 > 2511.89 > 1584.89 > 50.12 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 398.11 > 1995.26 > 630.96 > 3162.28 > 3162.28 > 316.23 > 794.33 > 1000.00 > 2511.89 > 1258.93 > 6309.57 > 1258.93 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 1258.93 > 199.53 > 3981.07 > 3981.07 > 794.33 > 125.89 > 1258.93 > 3162.28 > 3162.28 > 1258.93 > 2511.89 > 794.33 > 3981.07 > 1000.00 > 3981.07 > 31.62 > 794.33 > 1000.00 > 1000.00 $$$$ 103905505 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 M END > 3591 > 103905505 > MFCD00710300 > ACD > 379 > 2 > C1COc2cc(ccc2O1)c3c[nH]nc3c4ccccc4 > 352.38 > 4.13 > 5 > 3 > 87.6 > 0 > 2511.89 > 15848.93 > 1584.89 > 2511.89 > 100000.00 $$$$ 103905506 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 13 24 2 0 0 0 0 24 25 1 0 0 0 0 11 25 2 0 0 0 0 M END > 3593 > 103905506 > MFCD00809497 > ACD > 381 > 1 > O=C1NC(=S)NC(=O)C1=Cc2oc(cc2)c3ccccc3 > 358.33 > 2.36 > 6 > 4 > 128.87 > 0.67 > 5011.87 > 39.81 > 125.89 $$$$ 103905507 Marvin 03131108150D 26 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 25 26 1 0 0 0 0 8 26 2 0 0 0 0 M END > 3597 > 103905507 > 379953 > MDDR > 384 > 1 > C1CN(CCO1)c2nc(nc3c2oc4ncccc34)c5ccccc5 > 348.36 > 2.18 > 6 > 1 > 84.51 > 0.06 > 794.33 > 794.33 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 7943.28 $$$$ 103905508 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 M END > 3598 > 103905508 > 10705154 > PubChem > 385 > 3 > C1CC(=Nc2cncnc2N1)c3ccccc3 > 239.28 > 1.23 > 5 > 2 > 76.19 > 0.04 > 39810.72 > 12589.25 > 63095.73 > 25118.86 > 5011.87 > 100000.00 > 15848.93 > 7943.28 > 3162.28 > 1995.26 > 63095.73 > 12589.25 > 25118.86 > 63095.73 > 50118.72 > 31622.78 > 100000.00 > 1995.26 > 25118.86 > 12589.25 > 1995.26 > 3981.07 > 5011.87 > 6309.57 > 10000.00 > 794.33 > 79432.82 > 1995.26 > 31622.78 > 63095.73 > 100000.00 > 25118.86 > 50118.72 > 19952.62 > 15848.93 > 12589.25 > 12589.25 > 39810.72 > 79432.82 > 12589.25 > 25118.86 > 10000.00 > 1584.89 > 7943.28 > 79432.82 > 39810.72 > 15848.93 > 398.11 > 19952.62 > 100000.00 > 10000.00 > 100000.00 > 31622.78 > 6309.57 > 3981.07 > 39810.72 > 10000.00 $$$$ 103905509 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 12 20 1 0 0 0 0 16 20 1 0 0 0 0 5 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 2 23 2 0 0 0 0 M END > 3601 > 103905509 > MFCD00617446 > ACD > 386 > 1 > O=C(NN=Cc1ccccc1)Nc2cccc3nsnc23 > 329.33 > 2.24 > 6 > 4 > 119.73 > 0.15 > 7943.28 > 63.10 > 2511.89 > 6309.57 > 794.33 > 794.33 > 5011.87 > 398.11 > 2511.89 > 100.00 > 1000.00 > 5.01 > 1584.89 > 1584.89 > 1258.93 > 2511.89 > 10000.00 > 794.33 > 1000.00 > 3162.28 > 2511.89 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3162.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 39.81 > 2511.89 > 5011.87 > 1000.00 > 1584.89 > 3162.28 > 1995.26 > 12.59 > 3162.28 > 1584.89 > 7943.28 > 501.19 > 1995.26 > 3162.28 > 3162.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1258.93 > 1258.93 > 125.89 > 1584.89 > 1584.89 > 630.96 > 7943.28 > 1584.89 > 5011.87 > 3981.07 > 6309.57 > 10000.00 > 794.33 > 7943.28 > 1584.89 > 6309.57 > 1584.89 > 1584.89 > 251.19 > 501.19 > 7943.28 > 1584.89 > 1000.00 > 1258.93 > 3981.07 > 5011.87 > 1258.93 > 794.33 > 5011.87 > 630.96 > 1995.26 > 1258.93 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 501.19 > 1000.00 > 1995.26 > 2511.89 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 3162.28 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 398.11 > 1258.93 > 1584.89 > 1995.26 > 1000.00 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 398.11 > 1584.89 > 2511.89 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 7943.28 > 398.11 $$$$ 103905510 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 10 17 2 0 0 0 0 13 17 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 2 19 2 0 0 0 0 M END > 3602 > 103905510 > 387 > 2 > O=C(Cc1ccccc1)Nc2[nH]nc3CCCc23 > 275.73 > 2.95 > 2 > 2 > 57.78 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 5011.87 > 2511.89 > 100.00 > 199.53 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 7943.28 > 6309.57 > 10000.00 > 2511.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 2511.89 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 398.11 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 1000.00 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 6309.57 $$$$ 103905511 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 8 18 1 0 0 0 0 14 18 2 0 0 0 0 M END > 3603 > 103905511 > 387 > 2 > O=C(Cc1ccccc1)Nc2[nH]nc3CCCc23 > 244.22 > 1.08 > 3 > 2 > 70.14 > 0 > 100000.00 > 79432.82 > 63095.73 > 79432.82 $$$$ 103905512 Marvin 03131108150D 20 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 M END > 3604 > 103905512 > MFCD00424296 > ACD > 388 > 1 > O=C1Oc2ccccc2c3[nH]c(nc13)c4ccccc4 > 262.26 > 3.48 > 3 > 1 > 54.98 > 0 > 1584.89 > 5011.87 > 1000.00 > 1258.93 > 1584.89 > 1995.26 > 6309.57 $$$$ 103905513 Marvin 03131108150D 15 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 M END > 3605 > 103905513 > 13547088 > PubChem > 389 > 1 > O=C1NC=C(C(=O)O1)c2ccccc2 > 203.19 > 1.63 > 3 > 1 > 55.4 > 0 > 79432.82 > 63095.73 > 19952.62 > 63095.73 $$$$ 103905514 Marvin 03131108150D 15 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > 3606 > 103905514 > MFCD00848044 > ACD > 390 > 1 > c1cc2cn[nH]cc2c1 > 205.21 > 1.71 > 3 > 0 > 63.64 > 0 > 1584.89 > 3981.07 > 3981.07 > 1995.26 $$$$ 103905515 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 11 23 1 0 0 0 0 23 24 1 0 0 0 0 8 24 2 0 0 0 0 M END > 3607 > 103905515 > 391 > 1 > c1ccc2nc3c4ccccc4[nH]c3nc2c1 > 318.37 > 3.55 > 3 > 2 > 70.67 > 0.13 > 5011.87 > 2511.89 > 251.19 > 794.33 > 5011.87 > 398.11 > 2511.89 > 794.33 > 501.19 > 398.11 > 1000.00 > 1584.89 > 1584.89 > 3981.07 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 3981.07 > 501.19 > 7943.28 > 10000.00 > 7943.28 > 316.23 > 1995.26 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 125.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 501.19 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 1995.26 > 6.31 > 7943.28 > 10000.00 > 1258.93 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905516 Marvin 03131108150D 26 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 3 0 0 0 21 22 1 0 0 0 0 10 22 2 0 0 0 0 22 23 1 0 0 0 0 7 23 2 0 0 0 0 21 24 1 0 0 0 0 12 24 2 0 0 0 0 16 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 2 26 1 0 0 0 0 M END > 3609 > 103905516 > 390012 > MDDR > 393 > 1 > O=C1NN=C2c3cc(CN4CCNCC4)ccc3Oc5cccc1c25 > 348.4 > 2.26 > 5 > 1 > 57.17 > 0 > 5011.87 > 3162.28 $$$$ 103905517 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 19 20 2 3 0 0 0 10 20 1 0 0 0 0 14 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 3610 > 103905517 > 9907093 > PubChem > 394 > 1 > O=C1C=C(N=C2N1C=CC=C2CNc3ccccc3)N4CCOCC4 > 364.44 > 2.37 > 5 > 1 > 57.16 > 0 > 1995.26 > 2511.89 > 2511.89 $$$$ 103905518 Marvin 03131108150D 27 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 10 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 2 0 0 0 0 26 27 1 0 0 0 0 8 27 1 0 0 0 0 18 27 2 0 0 0 0 M END > 3611 > 103905518 > 395 > 1 > O=C1NC=Cc2ccccc12 > 374.47 > 3.17 > 4 > 1 > 67.87 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 50.12 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905519 Marvin 03131108150D 12 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 2 12 1 0 0 0 0 M END > 3612 > 103905519 > 396 > 1 > O=C1CN2C=CC=CC2=NN1 > 163.18 > -0.56 > 3 > 1 > 44.7 > 0 > 79432.82 > 19952.62 > 39810.72 > 12589.25 > 100000.00 > 79432.82 > 63095.73 > 12589.25 > 25118.86 > 50118.72 > 100000.00 > 100000.00 > 12589.25 > 31622.78 > 31622.78 > 79432.82 > 19952.62 > 79432.82 > 50118.72 > 100000.00 > 100000.00 > 79432.82 > 79432.82 > 50118.72 > 79432.82 > 31622.78 > 50118.72 > 3162.28 > 50118.72 > 100000.00 > 63095.73 > 50118.72 > 100000.00 > 39810.72 $$$$ 103905520 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 18 1 0 0 0 0 13 18 2 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 2 0 0 0 0 M END > 3613 > 103905520 > 10042438 > PubChem > 397 > 1 > C(Nc1cncc(n1)n2cnc3ccccc23)c4ccccc4 > 333.36 > 3.41 > 4 > 1 > 55.63 > 0.5 > 79.43 > 1258.93 $$$$ 103905521 Marvin 03131108150D 29 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 3615 > 103905521 > 18189414 > PubChem > 399 > 1 > c1ccc(cc1)c2ccccc2 > 425.45 > 1.78 > 8 > 1 > 109.39 > 0.35 > 1584.89 > 501.19 > 251.19 > 794.33 > 3981.07 > 630.96 > 3981.07 > 5011.87 > 316.23 > 630.96 > 630.96 > 3981.07 > 3162.28 > 1584.89 > 1584.89 > 630.96 > 398.11 > 1995.26 > 3162.28 > 1995.26 > 5011.87 > 1258.93 > 6309.57 > 199.53 > 2511.89 > 630.96 > 794.33 > 630.96 > 794.33 > 5011.87 > 3981.07 > 1258.93 > 3162.28 > 1584.89 > 3162.28 > 398.11 > 1584.89 > 630.96 > 5011.87 > 2511.89 > 630.96 > 158.49 > 1258.93 > 1000.00 > 3981.07 > 1258.93 > 3162.28 > 6309.57 > 1995.26 > 1995.26 > 1000.00 > 1584.89 > 398.11 > 6309.57 > 3162.28 > 199.53 > 501.19 > 199.53 > 1584.89 > 6309.57 > 630.96 > 1000.00 > 3162.28 > 1995.26 > 3981.07 > 3981.07 $$$$ 103905522 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 21 1 0 0 0 0 17 21 2 0 0 0 0 M END > 3616 > 103905522 > 3385348 > PubChem > 400 > 1 > O=C(CSc1ncc2[nH]cnc2n1)Nc3ncccn3 > 302.32 > -4.00E-03 > 8 > 3 > 135.36 > 0.33 > 3981.07 > 79.43 > 1995.26 $$$$ 103905523 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 20 32 1 0 0 0 0 17 32 2 0 0 0 0 M END > 3621 > 103905523 > 11270783 > PubChem > 404 > 1 > O=C1NC(=O)c2[nH]c(nc2N1)c3cnn(Cc4ccccc4)c3 > 446.43 > 4.02 > 4 > 1 > 87.12 > 0 > 6309.57 > 3981.07 > 7943.28 > 5011.87 > 6309.57 > 7943.28 $$$$ 103905524 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M CHG 2 13 1 15 -1 M END > 3622 > 103905524 > 405 > 1 > c1ccc(cc1)n2ccc(n2)c3ccncc3 > 282.25 > 2.63 > 5 > 1 > 96.76 > 0.5 > 100000.00 > 501.19 $$$$ 103905525 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 10 22 1 0 0 0 0 14 22 2 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 3 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 3623 > 103905525 > 406 > 1 > N(N=Cc1ccccc1)c2ncnc3c4ccccc4[nH]c23 > 347.37 > 3.46 > 6 > 2 > 84.42 > 0.2 > 7943.28 > 5011.87 > 10.00 > 6309.57 > 1258.93 > 6309.57 > 3162.28 > 398.11 > 316.23 > 12.59 > 158.49 > 125.89 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 125.89 > 79.43 > 6309.57 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 100.00 > 10000.00 > 398.11 > 79.43 > 1584.89 > 10000.00 > 1000.00 > 199.53 > 3162.28 > 501.19 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 316.23 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 2511.89 > 125.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 50.12 > 3981.07 > 1584.89 > 1584.89 > 501.19 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 7943.28 > 10000.00 > 794.33 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 12.59 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 316.23 > 158.49 > 1258.93 > 25.12 > 7943.28 > 7943.28 > 1584.89 > 100.00 > 3981.07 > 316.23 > 630.96 > 63.10 $$$$ 103905526 Marvin 03131108150D 16 17 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > 3624 > 103905526 > 407 > 1 > C1CC2CC(C1)C2 > 241.39 > 2.46 > 2 > 1 > 43.09 > 0 > 79432.82 > 100000.00 > 79432.82 $$$$ 103905527 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 10 15 2 0 0 0 0 M END > 3625 > 103905527 > MFCD01678807 > ACD > 408 > 1 > O=C1CN2C(=NN1)COc3ccccc23 > 203.2 > -5.90E-02 > 4 > 1 > 53.93 > 0 > 3981.07 > 63095.73 > 100000.00 > 10000.00 > 63095.73 > 31622.78 > 31622.78 > 50118.72 > 31622.78 > 100000.00 > 39810.72 > 3981.07 > 100000.00 > 50118.72 > 63095.73 > 3981.07 > 100000.00 > 100000.00 > 5011.87 > 25118.86 $$$$ 103905528 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 5 11 2 0 0 0 0 M END > 3626 > 103905528 > MFCD08059261 > ACD > 409 > 1 > c1cnc2[nH]ncc2c1 > 213.03 > 1.06 > 3 > 2 > 67.59 > 0 > 19952.62 > 6309.57 > 15848.93 > 1000.00 > 31622.78 > 31622.78 > 25118.86 > 19952.62 > 15848.93 > 12589.25 > 50118.72 > 39810.72 > 39810.72 > 79432.82 > 79432.82 > 10000.00 > 31622.78 > 19952.62 > 31622.78 > 3162.28 > 10000.00 > 19952.62 > 15848.93 > 79432.82 > 39810.72 > 31622.78 > 39810.72 > 63095.73 > 79432.82 > 79432.82 > 39810.72 > 39810.72 > 100000.00 > 19952.62 > 12589.25 > 63095.73 > 79432.82 > 1584.89 > 25118.86 > 79432.82 > 2511.89 > 63095.73 > 25118.86 > 1000.00 > 79432.82 > 39810.72 > 39810.72 $$$$ 103905529 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 3627 > 103905529 > MFCD03011512 > ACD > 410 > 1 > O=C1C=CN=C2SC=CN12 > 196.18 > -0.53 > 5 > 1 > 69.97 > 0 > 39810.72 > 63095.73 > 50118.72 > 39810.72 $$$$ 103905530 Marvin 03131108150D 13 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 8 13 2 0 0 0 0 M END > 3628 > 103905530 > MFCD00004956 > ACD > 411 > 1 > c1ccc2c(c1)[nH]c3cnccc23 > 168.19 > 2.17 > 1 > 1 > 28.68 > 0 > 6309.57 > 15848.93 > 7943.28 $$$$ 103905531 Marvin 03131108150D 35 42 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 27 32 2 0 0 0 0 32 33 1 0 0 0 0 5 33 1 0 0 0 0 33 34 1 0 0 0 0 26 34 2 0 0 0 0 34 35 1 0 0 0 0 12 35 1 0 0 0 0 19 35 2 0 0 0 0 M END > 3629 > 103905531 > MFCD00077402 > ACD > 412 > 2 > O=C1NCc2c1c3c4ccccc4n5C6CCCC(O6)n7c8ccccc8c2c7c35 > 466.53 > 3.82 > 4 > 2 > 69.44 > 0.88 > 63.10 > 19.95 > 12.59 > 2.51 > 19.95 > 7.94 > 1258.93 > 2.00 > 2.51 > 5.01 > 39.81 > 5.01 > 12.59 > 50.12 > 25.12 > 15.85 > 31.62 > 25.12 > 5.01 > 0.79 > 2.00 > 6.31 > 25.12 > 100.00 > 0.40 > 3.16 > 6.31 > 630.96 > 5.01 > 1.58 > 3981.07 > 100.00 > 1995.26 > 0.25 > 2511.89 > 6.31 > 0.79 > 2.00 > 7.94 > 7.94 > 0.79 > 3162.28 > 0.32 > 0.79 > 39.81 > 2.00 > 0.32 > 100.00 > 2.51 > 0.79 > 1.58 > 2.00 > 2.51 > 10.00 > 1.26 > 10.00 > 2.00 > 100.00 > 7.94 > 1258.93 > 7.94 > 2.51 > 10.00 > 6.31 > 12.59 > 1995.26 > 25.12 > 31.62 > 39.81 > 158.49 > 3.16 > 5.01 > 3.16 > 0.50 > 7.94 > 0.20 > 50.12 > 0.40 > 0.79 > 0.32 > 0.50 > 0.63 > 0.40 > 1.58 > 12.59 > 3.98 > 10.00 > 125.89 > 10.00 > 501.19 > 1.26 > 0.79 > 3.16 > 3.16 > 2.51 > 5.01 > 19.95 > 2.51 > 3.98 > 1584.89 > 79.43 > 5.01 > 0.63 > 3.16 > 2511.89 > 251.19 > 251.19 > 199.53 > 199.53 > 3981.07 > 50.12 > 6.31 > 6.31 > 7.94 > 50.12 > 3.16 > 251.19 > 1000.00 > 1995.26 > 5.01 > 79.43 > 3.98 > 3.16 > 3.98 > 100.00 > 1.58 > 63.10 $$$$ 103905532 Marvin 03131108150D 29 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 3 0 0 0 0 23 28 1 0 0 0 0 16 28 2 0 0 0 0 28 29 1 0 0 0 0 2 29 1 0 0 0 0 9 29 2 0 0 0 0 M END > 3630 > 103905532 > MFCD00236434 > ACD > 412 > 2 > O=C1NCc2c1c3c4ccccc4n5C6CCCC(O6)n7c8ccccc8c2c7c35 > 378.43 > 4.17 > 2 > 1 > 62.75 > 0.53 > 1584.89 > 1258.93 > 100.00 > 100.00 > 158.49 > 31.62 > 794.33 > 63.10 > 15.85 > 1000.00 > 0.63 > 125.89 > 1995.26 > 50.12 > 79.43 > 3981.07 > 10000.00 > 63.10 > 100.00 > 158.49 > 79.43 > 2.51 > 12.59 > 31.62 > 3162.28 > 25.12 > 7943.28 > 19.95 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 19.95 > 251.19 > 1995.26 > 1258.93 > 1584.89 > 3.16 > 316.23 > 10000.00 > 19.95 > 31.62 > 7943.28 > 10000.00 > 15.85 > 79.43 > 12.59 > 100.00 > 12.59 > 199.53 > 39.81 > 15.85 > 50.12 > 5011.87 > 15.85 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 125.89 > 251.19 > 25.12 > 7943.28 > 3162.28 > 15.85 > 630.96 $$$$ 103905533 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 M END > 3634 > 103905533 > 415 > 2 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 344.37 > 3.08 > 4 > 2 > 79.52 > 0.02 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 630.96 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 1995.26 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905534 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 3635 > 103905534 > MFCD00138880 > ACD > 415 > 2 > O=C(Nc1ccccc1)c2cnn3c(ccnc23)c4ccccc4 > 220.23 > 1.93 > 3 > 0 > 53.98 > 0 > 100000.00 > 100000.00 > 10000.00 > 100000.00 > 100000.00 $$$$ 103905535 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 9 25 2 0 0 0 0 M END > 3636 > 103905535 > MFCD00374755 > ACD > 416 > 1 > c1ccc(cc1)c2cc(c3ccccc3)c4ccccc4n2 > 345.82 > 6.13 > 2 > 0 > 22.12 > 1 > 251.19 > 50.12 $$$$ 103905536 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 14 15 1 0 0 0 0 7 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 5 19 2 0 0 0 0 19 20 1 0 0 0 0 2 20 2 0 0 0 0 M CHG 2 16 1 18 -1 M END > 3637 > 103905536 > 417 > 1 > N(c1ccccn1)c2nc3ccccc3[nH]2 > 269.26 > 2.57 > 5 > 2 > 99.42 > 0.17 > 199.53 > 3981.07 > 63.10 > 5011.87 > 251.19 > 794.33 > 3162.28 > 3981.07 > 398.11 > 158.49 > 3981.07 > 1995.26 > 1995.26 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 251.19 > 5011.87 > 3162.28 > 794.33 > 2511.89 > 2511.89 > 2511.89 > 1995.26 > 3981.07 > 3981.07 > 630.96 > 1995.26 > 3981.07 > 5011.87 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 794.33 > 6309.57 > 5011.87 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 5011.87 > 1995.26 > 5011.87 > 3981.07 > 1584.89 > 1258.93 > 1584.89 > 3162.28 > 3162.28 > 10.00 > 1995.26 > 398.11 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 794.33 > 1584.89 > 1584.89 > 5011.87 > 1584.89 > 6309.57 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 1258.93 > 1258.93 > 158.49 > 50.12 > 630.96 > 125.89 > 251.19 > 7943.28 > 1258.93 > 6309.57 > 794.33 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 6309.57 > 5011.87 > 1584.89 > 1584.89 > 398.11 > 5011.87 > 125.89 > 3162.28 > 10000.00 > 7943.28 > 10000.00 > 1258.93 > 10000.00 > 501.19 > 7943.28 > 794.33 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1000.00 > 1258.93 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 1000.00 > 1584.89 > 3981.07 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 316.23 > 794.33 > 3981.07 > 3981.07 $$$$ 103905537 Marvin 03131108150D 36 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 22 31 1 0 0 0 0 25 31 2 0 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 3638 > 103905537 > 418 > 1 > O=S(=O)(Nc1ccccc1)c2ccccc2 > 524.7 > 6.08 > 6 > 2 > 107.2 > 0 > 1995.26 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 3981.07 $$$$ 103905538 Marvin 03131108150D 20 22 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 10 20 1 0 0 0 0 13 20 2 0 0 0 0 M END > 3639 > 103905538 > MFCD00036785 > ACD > 419 > 1 > C1COC(C1)n2cnc3ccccc23 > 319.14 > 1.24 > 5 > 3 > 87.74 > 0.33 > 2511.89 > 1995.26 > 125.89 $$$$ 103905539 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 16 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 15 27 2 0 0 0 0 27 28 1 0 0 0 0 12 28 2 0 0 0 0 M END > 3641 > 103905539 > MFCD09837898 > ACD > 421 > 1 > S(c1ccccc1)c2ccc3c(C=Cc4ccccn4)n[nH]c3c2 > 386.47 > 4.49 > 4 > 2 > 70.67 > 0.21 > 3981.07 > 1995.26 > 1584.89 > 6309.57 > 3981.07 > 79.43 > 5011.87 > 3162.28 > 3162.28 > 1258.93 > 50.12 > 7.94 > 1584.89 > 1000.00 > 3981.07 > 5011.87 > 3162.28 > 1995.26 > 1995.26 > 1258.93 > 2511.89 > 3.98 > 1584.89 > 794.33 > 19.95 > 1995.26 > 2511.89 > 3981.07 > 316.23 > 158.49 > 3162.28 > 1584.89 > 3981.07 > 251.19 > 6309.57 > 1995.26 > 1258.93 > 3162.28 > 2511.89 > 6.31 > 0.63 > 6309.57 > 251.19 > 3162.28 > 5011.87 > 2511.89 > 2511.89 > 3981.07 > 158.49 > 5011.87 > 794.33 > 7.94 > 15.85 > 3981.07 > 1584.89 > 2511.89 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 19.95 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 63.10 > 10.00 > 1584.89 > 316.23 > 3162.28 > 10000.00 > 1000.00 > 1584.89 > 398.11 > 501.19 > 6309.57 > 5011.87 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 3162.28 > 6309.57 > 10000.00 > 7943.28 > 398.11 > 6309.57 > 6309.57 > 1995.26 > 3981.07 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 2511.89 > 1995.26 > 1584.89 > 1258.93 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 251.19 > 7943.28 > 10000.00 > 251.19 > 10000.00 > 251.19 > 7943.28 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 1258.93 > 1584.89 > 1995.26 > 1584.89 > 158.49 > 3981.07 > 19.95 > 316.23 > 501.19 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1995.26 > 6309.57 > 2511.89 > 6309.57 > 6309.57 > 3.16 > 3981.07 > 3981.07 $$$$ 103905540 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 16 22 2 0 0 0 0 M END > 3644 > 103905540 > 423 > 1 > c1ccc(cc1)c2n[nH]cc2c3ccncn3 > 314.77 > 3.13 > 4 > 0 > 52.83 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 25.12 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 3162.28 > 7943.28 > 316.23 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905541 Marvin 03131108150D 40 45 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 28 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 26 39 2 0 0 0 0 39 40 1 0 0 0 0 13 40 2 0 0 0 0 M END > 3648 > 103905541 > 25012088 > PubChem > 426 > 2 > C(CN1CCCC1)Oc2ccc3nc(nc(Nc4ccc5[nH]ncc5c4)c3c2)c6ccccc6 > 535.64 > 5.57 > 7 > 3 > 108.06 > 0.04 > 3981.07 > 3981.07 > 1584.89 > 7943.28 > 5011.87 > 2511.89 > 5011.87 > 2511.89 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 6309.57 > 3981.07 > 1995.26 > 3162.28 > 2511.89 > 5011.87 > 3981.07 > 3981.07 > 2511.89 > 2511.89 > 2511.89 > 3162.28 > 1584.89 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 10000.00 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 1995.26 > 5011.87 > 1584.89 > 3162.28 > 1584.89 > 630.96 > 1584.89 > 6309.57 > 2511.89 > 158.49 > 1995.26 > 1000.00 > 1584.89 > 3981.07 > 3162.28 > 2511.89 > 398.11 > 2511.89 > 7943.28 > 1995.26 > 3981.07 > 5011.87 > 7943.28 > 3162.28 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 25.12 > 501.19 > 5011.87 > 1584.89 > 1584.89 > 1584.89 > 2511.89 > 1000.00 > 3162.28 > 1000.00 > 1258.93 > 1258.93 > 1000.00 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 630.96 > 7943.28 > 3162.28 > 3981.07 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 5011.87 > 6309.57 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 2511.89 > 1000.00 > 5011.87 > 1584.89 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 6309.57 > 3981.07 > 2511.89 > 7943.28 > 6309.57 > 630.96 > 3981.07 > 3981.07 $$$$ 103905542 Marvin 03131108150D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 24 25 1 0 0 0 0 17 25 2 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 26 36 2 0 0 0 0 36 37 1 0 0 0 0 13 37 2 0 0 0 0 M END > 3649 > 103905542 > 25012250 > PubChem > 426 > 2 > C(CN1CCCC1)Oc2ccc3nc(nc(Nc4ccc5[nH]ncc5c4)c3c2)c6ccccc6 > 496.56 > 4.2 > 7 > 3 > 114.05 > 0 > 1258.93 > 2511.89 $$$$ 103905543 Marvin 03131108150D 33 36 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 2 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 25 33 1 0 0 0 0 M END > 3650 > 103905543 > MFCD08704581 > ACD > 427 > 1 > O=C(Nc1ccccc1)c2cnc(Nc3cc(ncn3)N4CCNCC4)s2 > 488.01 > 2.18 > 8 > 3 > 106.51 > 0.12 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 6.31 > 5011.87 > 2511.89 > 3981.07 > 2511.89 > 1995.26 > 1995.26 > 1995.26 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1258.93 > 3981.07 > 1258.93 > 251.19 > 2511.89 > 2511.89 > 630.96 > 1584.89 > 1584.89 > 3162.28 > 31.62 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 10.00 > 1.26 > 6309.57 > 5011.87 > 3981.07 > 3981.07 > 2511.89 > 2511.89 > 3981.07 > 1000.00 > 6309.57 > 3981.07 > 1258.93 > 1000.00 > 1000.00 > 3162.28 > 1258.93 > 2511.89 > 3162.28 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1000.00 > 158.49 > 1258.93 > 3162.28 > 1584.89 > 5.01 > 1995.26 > 0.32 > 2511.89 > 6309.57 > 7943.28 > 2511.89 > 3162.28 > 5011.87 > 5011.87 > 1995.26 > 2511.89 > 0.79 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 6309.57 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 5011.87 > 7943.28 > 794.33 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1258.93 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 15.85 > 10000.00 > 1584.89 > 630.96 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3.98 > 39.81 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 50.12 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 0.63 > 1995.26 > 3981.07 > 1995.26 > 5011.87 > 7943.28 > 7943.28 > 1584.89 > 199.53 > 3162.28 > 3981.07 > 5011.87 > 2511.89 > 5011.87 > 7943.28 > 2.51 > 79.43 $$$$ 103905544 Marvin 03131108150D 22 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 6 22 1 0 0 0 0 16 22 2 0 0 0 0 M END > 3651 > 103905544 > 428 > 2 > O=C1c2ccccc2Nc3[nH]ncc13 > 319.79 > 3.92 > 4 > 0 > 47.36 > 0.01 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 5011.87 > 3162.28 > 3162.28 > 5011.87 > 3981.07 > 6309.57 > 3162.28 > 3981.07 > 5011.87 > 3981.07 > 1995.26 > 3981.07 > 2511.89 > 6309.57 > 10000.00 > 251.19 > 5011.87 > 1995.26 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 2511.89 > 6309.57 > 5011.87 > 5011.87 > 3981.07 > 6309.57 > 3162.28 > 2511.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3162.28 > 5011.87 > 6309.57 > 1995.26 > 3981.07 > 6309.57 > 3981.07 > 3981.07 $$$$ 103905545 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 6 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 5 21 1 0 0 0 0 15 21 2 0 0 0 0 M END > 3652 > 103905545 > 23647212 > PubChem > 428 > 2 > O=C1c2ccccc2Nc3[nH]ncc13 > 305.76 > 3.6 > 4 > 0 > 47.36 > 0.01 > 7943.28 > 7943.28 > 630.96 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 1584.89 > 1000.00 > 2511.89 > 10000.00 > 3162.28 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905546 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 12 19 2 0 0 0 0 M END > 3655 > 103905546 > 25032704 > PubChem > 430 > 2 > O=C1ONC2=C1C(=O)c3ccccc3N2 > 280.66 > 1.9 > 6 > 2 > 78.87 > 0.06 > 7943.28 > 2511.89 > 31.62 > 39.81 > 5011.87 > 398.11 > 2511.89 > 794.33 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 3162.28 > 2511.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 6.31 > 1584.89 > 7943.28 > 10000.00 > 3162.28 > 6309.57 > 6309.57 > 2511.89 > 1584.89 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1995.26 > 7943.28 > 6309.57 > 398.11 > 1584.89 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 1000.00 > 7943.28 > 6309.57 > 3981.07 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 630.96 $$$$ 103905547 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 3 19 1 0 0 0 0 12 19 2 0 0 0 0 M END > 3656 > 103905547 > 25190453 > PubChem > 430 > 2 > O=C1ONC2=C1C(=O)c3ccccc3N2 > 282.65 > 2.35 > 5 > 1 > 58.64 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3981.07 > 6309.57 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 39.81 > 3981.07 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 1995.26 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 50.12 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 199.53 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905548 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 7 23 2 0 0 0 0 18 23 1 0 0 0 0 5 24 2 0 0 0 0 24 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 3657 > 103905548 > MFCD08435979 > ACD > 431 > 1 > C(c1ccncc1)c2nnc(Nc3ccccc3)c4ccccc24 > 346.81 > 4.07 > 4 > 1 > 50.7 > 0.04 > 3981.07 > 1995.26 > 1584.89 > 6309.57 > 5011.87 > 1000.00 > 5011.87 > 3162.28 > 3162.28 > 1258.93 > 3981.07 > 158.49 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 3981.07 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 12.59 > 5011.87 > 6309.57 > 2511.89 > 2511.89 > 1995.26 > 3981.07 > 5011.87 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 1258.93 > 79.43 > 6309.57 > 5011.87 > 3162.28 > 6309.57 > 2511.89 > 2511.89 > 3981.07 > 2511.89 > 6309.57 > 3981.07 > 3162.28 > 2511.89 > 7943.28 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 39.81 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3162.28 > 5011.87 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 316.23 > 6309.57 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 316.23 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 6309.57 > 6309.57 > 1584.89 > 3981.07 > 3981.07 $$$$ 103905549 Marvin 03131108150D 15 17 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 2 15 2 0 0 0 0 M END > 3658 > 103905549 > 432 > 1 > C1CCC2(CC1)Nc3ccccc3N2 > 222.71 > 3.42 > 2 > 2 > 24.06 > 0 > 2511.89 > 1995.26 $$$$ 103905550 Marvin 03131108150D 19 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 8 14 2 0 0 0 0 14 15 1 0 0 0 0 5 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 3659 > 103905550 > 433 > 2 > O=C1NC(=O)c2c1ncc3ccccc23 > 258.23 > 0.81 > 5 > 1 > 77.52 > 0.05 > 7943.28 > 5011.87 > 1584.89 > 6309.57 > 1258.93 > 1258.93 > 5011.87 > 2511.89 > 794.33 > 79.43 > 125.89 > 1000.00 > 1584.89 > 1584.89 > 1995.26 > 1258.93 > 10000.00 > 6309.57 > 3981.07 > 2511.89 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 794.33 > 2511.89 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 3981.07 > 1258.93 > 10000.00 > 1995.26 > 398.11 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 794.33 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 3981.07 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 398.11 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 1995.26 > 501.19 > 5011.87 > 3162.28 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 3162.28 > 10000.00 > 1584.89 > 1995.26 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 1000.00 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 1000.00 $$$$ 103905551 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 3 21 2 0 0 0 0 12 21 1 0 0 0 0 M END > 3660 > 103905551 > 23829003 > PubChem > 433 > 2 > O=C1NC(=O)c2c1ncc3ccccc23 > 286.28 > 1.76 > 5 > 1 > 77.52 > 0.1 > 7943.28 > 1995.26 > 1258.93 > 2511.89 > 5011.87 > 2511.89 > 794.33 > 50.12 > 79.43 > 1000.00 > 1584.89 > 1584.89 > 1995.26 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 1584.89 > 5011.87 > 5011.87 > 1000.00 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 630.96 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 398.11 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 3162.28 > 1000.00 > 1584.89 > 7943.28 > 10000.00 > 398.11 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 5011.87 > 630.96 > 5011.87 > 3162.28 > 6309.57 > 3162.28 > 10000.00 > 5011.87 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 794.33 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 794.33 > 630.96 $$$$ 103905552 Marvin 03131108150D 20 21 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 9 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 6 20 2 0 0 0 0 M END > 3664 > 103905552 > 437 > 1 > O=C(N1CCNCC1)c2ccccc2 > 277.32 > 0.21 > 4 > 3 > 81.67 > 0.74 > 630.96 > 251.19 > 50.12 > 398.11 > 3981.07 > 251.19 > 794.33 > 794.33 > 125.89 > 63.10 > 158.49 > 3981.07 > 316.23 > 794.33 > 79.43 > 316.23 > 100.00 > 398.11 > 2511.89 > 501.19 > 630.96 > 1584.89 > 1584.89 > 501.19 > 2511.89 > 79.43 > 398.11 > 199.53 > 398.11 > 5011.87 > 1000.00 > 630.96 > 398.11 > 630.96 > 501.19 > 125.89 > 794.33 > 125.89 > 794.33 > 1000.00 > 316.23 > 79.43 > 398.11 > 100.00 > 1995.26 > 794.33 > 630.96 > 3981.07 > 125.89 > 1000.00 > 501.19 > 501.19 > 158.49 > 2511.89 > 3162.28 > 100.00 > 39.81 > 50.12 > 630.96 > 1584.89 > 316.23 > 158.49 > 316.23 > 1000.00 > 630.96 > 3981.07 $$$$ 103905553 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 7 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 18 26 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 3665 > 103905553 > 45271242 > PubChem > 438 > 1 > C(Cc1ccccc1)Nc2cc(Nc3ncccn3)c4ncccc4c2 > 356.42 > 3.18 > 6 > 3 > 88.75 > 0.14 > 1995.26 > 630.96 > 2511.89 > 2511.89 > 3162.28 > 2511.89 > 1584.89 $$$$ 103905554 Marvin 03131108150D 26 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 6 25 2 0 0 0 0 25 26 1 0 0 0 0 9 26 2 0 0 0 0 21 26 1 0 0 0 0 M END > 3667 > 103905554 > 440 > 1 > O=C1NC(=O)c2cccc3cccc1c23 > 355.43 > 1.97 > 5 > 3 > 81.67 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 3981.07 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1995.26 > 39.81 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1995.26 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 10000.00 > 630.96 $$$$ 103905555 Marvin 03131108150D 43 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 6 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 28 42 1 0 0 0 0 24 42 2 0 0 0 0 42 43 1 0 0 0 0 M END > 3670 > 103905555 > 46894109 > PubChem > 442 > 2 > O=C(N1CCOCC1)c2ccc(NC3=CC(=CNC3=O)c4ccccc4)nc2 > 579.69 > 3.61 > 6 > 2 > 103.87 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 19.95 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905556 Marvin 03131108150D 44 48 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 6 22 1 0 0 0 0 2 22 1 0 0 0 0 22 23 2 0 0 0 0 4 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 32 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 28 42 1 0 0 0 0 24 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 3671 > 103905556 > 442 > 2 > O=C(N1CCOCC1)c2ccc(NC3=CC(=CNC3=O)c4ccccc4)nc2 > 595.69 > 2.52 > 7 > 3 > 124.1 > 0.03 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 630.96 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 3.16 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905557 Marvin 03131108150D 26 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 5 25 2 0 0 0 0 25 26 1 0 0 0 0 2 26 2 0 0 0 0 M END > 3672 > 103905557 > 10384072 > PubChem > 443 > 1 > O=C1NC(=O)c2c1c(cc3[nH]c4ccccc4c23)c5ccccc5 > 362.77 > 4.09 > 3 > 3 > 82.19 > 0.42 > 3981.07 > 3981.07 > 1584.89 > 1995.26 > 2511.89 > 251.19 > 501.19 > 199.53 > 1000.00 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 3981.07 > 630.96 > 1000.00 > 2511.89 > 2511.89 > 398.11 > 251.19 > 1995.26 > 3162.28 > 100.00 > 1000.00 > 25.12 > 39.81 > 125.89 > 7.94 > 3981.07 > 5011.87 > 3981.07 > 158.49 > 3162.28 > 3981.07 > 3162.28 > 1000.00 > 2511.89 > 1995.26 > 31.62 > 251.19 > 501.19 > 3981.07 > 630.96 > 1584.89 > 6309.57 > 3162.28 > 1995.26 > 316.23 > 501.19 > 1584.89 > 1584.89 > 3162.28 > 1995.26 > 1584.89 > 2511.89 > 1000.00 > 25.12 > 398.11 > 199.53 > 31.62 > 1.26 > 316.23 > 7.94 > 3.98 > 6.31 > 0.25 > 3162.28 > 6309.57 > 630.96 > 7943.28 > 398.11 > 158.49 > 1584.89 > 100.00 $$$$ 103905558 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 19 28 1 0 0 0 0 8 28 2 0 0 0 0 M END > 3673 > 103905558 > 16041424 > PubChem > 444 > 1 > C1CN(CCN1)c2cc(Nc3cc[nH]n3)nc(C=Cc4ccccc4)n2 > 375.47 > 3.38 > 6 > 2 > 72.97 > 0.34 > 50.12 > 3981.07 > 1584.89 > 630.96 > 5011.87 > 125.89 > 5011.87 > 19.95 > 1995.26 > 251.19 > 63.10 > 25.12 > 3.98 > 398.11 > 3981.07 > 1000.00 > 1258.93 > 1258.93 > 630.96 > 25.12 > 316.23 > 31.62 > 31.62 > 316.23 > 199.53 > 1995.26 > 501.19 > 316.23 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 398.11 > 6309.57 > 63.10 > 199.53 > 79.43 > 398.11 > 39.81 > 63.10 > 7943.28 > 501.19 > 3162.28 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 10.00 > 3162.28 > 3981.07 > 50.12 > 15.85 > 794.33 > 158.49 > 1000.00 > 501.19 > 1995.26 > 158.49 > 7943.28 > 25.12 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 7943.28 > 1995.26 > 1584.89 > 100.00 > 398.11 > 1584.89 > 1258.93 > 199.53 > 7943.28 > 10000.00 > 3162.28 > 1584.89 > 199.53 > 3981.07 > 63.10 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 158.49 > 5011.87 > 398.11 > 7943.28 > 3981.07 > 10000.00 > 6309.57 > 1258.93 > 5011.87 > 7943.28 > 7943.28 > 2511.89 > 10000.00 > 794.33 > 15.85 > 251.19 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 2511.89 > 5011.87 > 39.81 > 100.00 > 10000.00 > 316.23 > 501.19 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 7943.28 > 316.23 > 2511.89 > 501.19 > 2511.89 > 6309.57 > 6309.57 > 199.53 > 1000.00 > 31.62 $$$$ 103905559 Marvin 03131108150D 17 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 3674 > 103905559 > 11299662 > PubChem > 445 > 1 > c1ccc(nc1)n2cccn2 > 249.29 > 0.91 > 5 > 2 > 99.82 > 0.05 > 7943.28 > 1995.26 > 6309.57 > 630.96 > 5011.87 > 1000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 3981.07 > 3981.07 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 10000.00 > 316.23 > 7943.28 > 1000.00 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 630.96 > 3981.07 > 1258.93 > 1000.00 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 3981.07 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 1000.00 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 1000.00 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 5011.87 > 7943.28 > 5011.87 > 794.33 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1258.93 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 7943.28 $$$$ 103905560 Marvin 03131108150D 38 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 35 36 1 0 0 0 0 28 36 1 0 0 0 0 24 37 1 0 0 0 0 20 37 2 0 0 0 0 37 38 1 0 0 0 0 17 38 1 0 0 0 0 M END > 3675 > 103905560 > 46837054 > PubChem > 446 > 1 > O=C(Nc1nc2ccccc2s1)c3cccc4CCN(Cc34)c5ncc(s5)c6ccccc6 > 542.63 > 4.7 > 7 > 3 > 115.65 > 0.26 > 630.96 > 630.96 > 398.11 > 1000.00 > 3981.07 > 1584.89 > 1000.00 > 3981.07 > 630.96 > 794.33 > 1258.93 > 2511.89 > 501.19 > 1995.26 > 1000.00 > 630.96 > 630.96 > 1258.93 > 2511.89 > 1995.26 > 5011.87 > 1995.26 > 6309.57 > 199.53 > 630.96 > 1000.00 > 1000.00 > 630.96 > 1258.93 > 5011.87 > 1000.00 > 1258.93 > 3162.28 > 1584.89 > 1258.93 > 1000.00 > 2511.89 > 1584.89 > 5011.87 > 1258.93 > 1000.00 > 1995.26 > 1584.89 > 1000.00 > 3162.28 > 1258.93 > 2511.89 > 6309.57 > 1258.93 > 1000.00 > 2511.89 > 1000.00 > 199.53 > 316.23 > 3162.28 > 501.19 > 630.96 > 251.19 > 2511.89 > 3981.07 > 501.19 > 1000.00 > 2511.89 > 1584.89 > 3981.07 > 3162.28 $$$$ 103905561 Marvin 03131108150D 14 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 10 14 1 0 0 0 0 M END > 3676 > 103905561 > MFCD00179985 > ACD > 447 > 1 > c1ccc2c(c1)nnc3nnnn23 > 206.59 > 1.2 > 5 > 0 > 68.86 > 0.03 > 3981.07 > 3981.07 > 398.11 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 1584.89 > 3981.07 > 5011.87 > 3162.28 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 5011.87 > 6309.57 > 3981.07 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 2511.89 > 6309.57 > 6309.57 > 3981.07 > 3981.07 > 3981.07 $$$$ 103905562 Marvin 03131108150D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 9 18 2 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 M END > 3677 > 103905562 > 336991 > MDDR > 448 > 2 > O=C1NC(=NC(=C1c2ccc3ccccc3c2)c4ccncc4)NCCCc5ccccc5 > 461.56 > 3.54 > 5 > 2 > 83.61 > 0.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 5011.87 > 2511.89 > 2511.89 > 2511.89 > 3981.07 > 2511.89 > 3981.07 > 1995.26 > 2511.89 > 1995.26 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1995.26 > 3162.28 > 3981.07 > 3981.07 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 199.53 > 0.25 > 501.19 > 79.43 > 3981.07 > 7943.28 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 5011.87 > 1995.26 > 7.94 > 2511.89 > 2511.89 > 5011.87 > 2511.89 > 5011.87 > 5011.87 > 6309.57 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 6309.57 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 630.96 > 1258.93 > 1995.26 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 2511.89 > 6.31 > 6309.57 > 5011.87 > 1584.89 > 2511.89 > 3981.07 > 5011.87 > 1584.89 > 6309.57 > 6309.57 > 5011.87 > 2511.89 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 2511.89 > 5011.87 > 7943.28 > 6.31 > 1995.26 > 5011.87 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 1000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 158.49 > 3981.07 > 100.00 > 10000.00 > 7943.28 > 3162.28 > 501.19 > 6309.57 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 3162.28 > 316.23 > 7943.28 > 6309.57 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 5011.87 > 7943.28 > 1995.26 > 3981.07 > 3981.07 $$$$ 103905563 Marvin 03131108150D 32 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 27 32 2 0 0 0 0 M END > 3678 > 103905563 > 22091789 > PubChem > 448 > 2 > O=C1NC(=NC(=C1c2ccc3ccccc3c2)c4ccncc4)NCCCc5ccccc5 > 425.53 > 3.12 > 5 > 2 > 83.61 > 0.04 > 7943.28 > 5011.87 > 2511.89 > 794.33 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1995.26 > 3162.28 > 199.53 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 794.33 > 3981.07 > 10000.00 > 10000.00 > 7943.28 > 199.53 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 3981.07 > 1995.26 > 5011.87 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 10000.00 $$$$ 103905564 Marvin 03131108150D 38 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 22 27 1 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 2 29 2 0 0 0 0 28 30 2 0 0 0 0 4 30 1 0 0 0 0 9 30 1 0 0 0 0 6 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 33 38 1 0 0 0 0 M END > 3681 > 103905564 > 349298 > MDDR > 450 > 2 > O=C(N1CCCCC1)N2CCn3cc(C4=C(C(=O)NC4=O)c5cnc6ccccn56)c7cccc(C2)c37 > 512.53 > 2.71 > 4 > 1 > 91.94 > 0.1 > 7943.28 > 1000.00 > 6309.57 > 1584.89 > 5011.87 > 7943.28 > 316.23 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 794.33 > 630.96 > 7943.28 > 10000.00 > 10000.00 > 1258.93 > 6309.57 > 7943.28 > 630.96 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 10000.00 > 251.19 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 3162.28 > 5011.87 > 794.33 > 3162.28 > 2511.89 > 10000.00 > 6309.57 > 501.19 > 794.33 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 1258.93 $$$$ 103905565 Marvin 03131108150D 37 43 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 16 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 22 30 1 0 0 0 0 25 30 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 9 36 1 0 0 0 0 35 37 1 0 0 0 0 12 37 1 0 0 0 0 31 37 2 0 0 0 0 M END > 3682 > 103905565 > 349305 > MDDR > 450 > 2 > O=C(N1CCCCC1)N2CCn3cc(C4=C(C(=O)NC4=O)c5cnc6ccccn56)c7cccc(C2)c37 > 496.52 > 1.27 > 5 > 1 > 101.18 > 0.05 > 7943.28 > 794.33 > 6309.57 > 6309.57 > 5011.87 > 7943.28 > 1000.00 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 794.33 > 7943.28 > 10000.00 > 10000.00 > 2511.89 > 6309.57 > 1258.93 > 10000.00 > 316.23 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 5011.87 > 6309.57 > 3981.07 > 10000.00 > 316.23 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 1584.89 > 6309.57 > 5011.87 > 10000.00 > 6309.57 > 3981.07 > 1000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 1995.26 $$$$ 103905566 Marvin 03131108150D 41 47 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 16 2 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 22 29 1 0 0 0 0 20 30 2 0 0 0 0 30 31 1 0 0 0 0 17 31 2 0 0 0 0 5 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 3 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 36 41 2 0 0 0 0 M END > 3683 > 103905566 > 346400 > MDDR > 451 > 3 > C(N1CC2CC2C1)c3ccc(cc3)c4ccc5ncnc(Nc6ccccc6)c5c4 > 544.64 > 5.34 > 7 > 2 > 79.74 > 0.13 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 501.19 > 2.51 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 316.23 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 6.31 > 1.58 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 12.59 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 10000.00 > 7943.28 > 3981.07 > 2511.89 > 7943.28 > 501.19 > 6309.57 > 398.11 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 15.85 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 63.10 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905567 Marvin 03131108150D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 29 35 2 0 0 0 0 26 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 23 38 2 0 0 0 0 21 39 1 0 0 0 0 17 39 2 0 0 0 0 39 40 1 0 0 0 0 14 40 2 0 0 0 0 M END > 3684 > 103905567 > MFCD09264194 > ACD > 451 > 3 > C(N1CC2CC2C1)c3ccc(cc3)c4ccc5ncnc(Nc6ccccc6)c5c4 > 581.06 > 5.4 > 7 > 2 > 106.35 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 1258.93 > 1995.26 > 2511.89 > 398.11 > 2511.89 > 398.11 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 3162.28 > 2511.89 > 1258.93 > 1584.89 > 1584.89 > 1258.93 > 1995.26 > 1995.26 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1.58 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 10000.00 > 1584.89 > 1995.26 > 7943.28 > 794.33 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 630.96 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 25.12 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 1258.93 > 2511.89 > 6309.57 > 3162.28 > 630.96 > 3981.07 > 3981.07 $$$$ 103905568 Marvin 03131108150D 40 44 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 29 35 2 0 0 0 0 26 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 23 38 2 0 0 0 0 21 39 1 0 0 0 0 17 39 2 0 0 0 0 39 40 1 0 0 0 0 14 40 2 0 0 0 0 M END > 3685 > 103905568 > MFCD09264194 > ACD > 451 > 3 > C(N1CC2CC2C1)c3ccc(cc3)c4ccc5ncnc(Nc6ccccc6)c5c4 > 581.06 > 5.4 > 7 > 2 > 106.35 > 0.05 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3981.07 > 3981.07 > 1584.89 > 5011.87 > 3162.28 > 2511.89 > 1.58 > 3981.07 > 3162.28 > 5011.87 > 25.12 $$$$ 103905569 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 9 17 2 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 5 25 2 0 0 0 0 2 25 1 0 0 0 0 M END > 3687 > 103905569 > 452 > 2 > O=C(Nc1nccs1)c2cc3ccc(nc3s2)c4ccncc4 > 367.45 > 2.15 > 5 > 2 > 93.79 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 100.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 2511.89 > 3162.28 > 100000.00 > 1584.89 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 50.12 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905570 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 3 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 5 18 2 0 0 0 0 18 19 1 0 0 0 0 2 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 28 33 2 0 0 0 0 M END > 3688 > 103905570 > 25002232 > PubChem > 453 > 1 > O=C(N1CCN(CC1)c2ncccn2)c3cccc(CC4=NNC(=O)C5=C4CCCC5)c3 > 448.49 > 2.28 > 6 > 1 > 90.79 > 0.06 > 7943.28 > 501.19 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 316.23 > 501.19 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 398.11 > 1584.89 > 10000.00 > 1995.26 > 63.10 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 199.53 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 398.11 > 10000.00 > 1584.89 > 125.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905571 Marvin 03131108150D 12 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 M END > 3689 > 103905571 > 45121565 > PubChem > 454 > 1 > O=C1Nc2ccccc2N=C1 > 161.16 > 8.00E-03 > 3 > 2 > 67.47 > 0 > 7943.28 > 6309.57 > 12589.25 > 10000.00 $$$$ 103905572 Marvin 03131108150D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 13 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 19 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 25 29 2 0 0 0 0 M END > 3692 > 103905572 > 456 > 2 > N=C(CCCCCCC(=O)Nc1cccc(c1)c2ccccc2)c3occn3 > 391.46 > 4.28 > 4 > 2 > 87.72 > 0.33 > 5011.87 > 25.12 > 1995.26 $$$$ 103905573 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 3 0 0 0 0 M END > 3693 > 103905573 > 457 > 1 > O=C1Nc2ccccc2C1c3ccc4CCCCc4n3 > 305.33 > 1.89 > 4 > 2 > 86.01 > 0.33 > 39.81 > 3981.07 > 630.96 > 3162.28 > 398.11 > 125.89 > 39.81 > 1258.93 > 100.00 > 125.89 > 3162.28 > 1584.89 > 100.00 > 6309.57 > 398.11 > 79.43 > 31.62 > 2511.89 > 1995.26 > 2511.89 > 5011.87 > 158.49 > 6309.57 > 3162.28 > 1258.93 > 501.19 > 1000.00 > 794.33 > 1584.89 > 316.23 > 3981.07 > 1258.93 > 3981.07 > 316.23 > 3162.28 > 3162.28 > 1995.26 > 3162.28 > 5011.87 > 2511.89 > 316.23 > 6309.57 > 1258.93 > 1258.93 > 3162.28 > 2511.89 > 3162.28 > 6309.57 > 251.19 > 1995.26 > 158.49 > 501.19 > 1584.89 > 6309.57 > 794.33 > 2511.89 > 31.62 > 2511.89 > 2511.89 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 1995.26 $$$$ 103905574 Marvin 03131108150D 35 39 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 23 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 21 34 1 0 0 0 0 17 34 2 0 0 0 0 34 35 1 0 0 0 0 14 35 2 0 0 0 0 M END > 3694 > 103905574 > 46871637 > PubChem > 458 > 2 > C(N1CCNc2ncc(cc12)c3ccc(nc3)N4CCNCC4)c5ccccc5 > 502.96 > 4.75 > 6 > 1 > 47.53 > 0.29 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3162.28 > 316.23 > 3981.07 > 3981.07 > 1995.26 > 2511.89 > 1258.93 > 1584.89 > 1258.93 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 501.19 > 3162.28 > 39.81 > 501.19 > 251.19 > 1995.26 > 1995.26 > 1995.26 > 10.00 > 3162.28 > 3981.07 > 630.96 > 1995.26 > 3981.07 > 5011.87 > 3981.07 > 100.00 > 3162.28 > 1995.26 > 199.53 > 794.33 > 5011.87 > 1258.93 > 630.96 > 5011.87 > 794.33 > 1584.89 > 1258.93 > 794.33 > 2511.89 > 12.59 > 630.96 > 1000.00 > 1584.89 > 794.33 > 1000.00 > 794.33 > 3162.28 > 3162.28 > 1995.26 > 251.19 > 630.96 > 1000.00 > 3162.28 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 1584.89 > 501.19 > 1584.89 > 50.12 > 6309.57 > 2511.89 > 3981.07 > 3981.07 > 794.33 > 25.12 > 3162.28 $$$$ 103905575 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 23 30 2 0 0 0 0 30 31 1 0 0 0 0 21 32 1 0 0 0 0 17 32 2 0 0 0 0 32 33 1 0 0 0 0 14 33 2 0 0 0 0 M END > 3695 > 103905575 > 46906669 > PubChem > 458 > 2 > C(N1CCNc2ncc(cc12)c3ccc(nc3)N4CCNCC4)c5ccccc5 > 470.95 > 4.22 > 6 > 1 > 47.53 > 0.41 > 398.11 > 1258.93 > 794.33 > 3981.07 > 125.89 > 6309.57 > 2511.89 > 630.96 > 2511.89 > 2511.89 > 2.00 > 630.96 > 199.53 > 630.96 > 5011.87 > 3162.28 > 1258.93 > 125.89 > 199.53 > 1000.00 > 3981.07 > 2511.89 > 1584.89 > 1258.93 > 3162.28 > 100.00 > 125.89 > 501.19 > 1584.89 > 1258.93 > 316.23 > 3162.28 > 1584.89 > 794.33 > 10000.00 > 398.11 > 7943.28 > 7943.28 > 630.96 > 6309.57 > 7943.28 > 125.89 > 63.10 > 199.53 > 794.33 > 3162.28 > 1258.93 > 1000.00 > 1584.89 > 1584.89 > 2511.89 > 100.00 > 6309.57 > 100.00 $$$$ 103905576 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 10 15 2 0 0 0 0 7 16 1 0 0 0 0 3 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 3696 > 103905576 > 459 > 1 > c1cnc2c(c1)ccc3cnccc23 > 242.3 > 2.07 > 4 > 1 > 46.01 > 0.25 > 7943.28 > 2511.89 > 251.19 > 19.95 > 794.33 > 398.11 > 2511.89 > 794.33 > 398.11 > 125.89 > 1000.00 > 1258.93 > 1584.89 > 2511.89 > 2511.89 > 3162.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 398.11 > 10000.00 > 630.96 > 501.19 > 1584.89 > 1995.26 > 794.33 > 3162.28 > 1584.89 > 3162.28 > 3981.07 > 794.33 > 7943.28 > 1995.26 > 5011.87 > 2511.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 125.89 > 158.49 > 1584.89 > 7943.28 > 1584.89 > 7943.28 > 2511.89 > 125.89 > 1000.00 > 10000.00 > 1000.00 > 3981.07 > 794.33 > 7943.28 > 630.96 > 316.23 > 5011.87 > 125.89 > 501.19 > 7943.28 > 10000.00 > 794.33 > 3162.28 > 3981.07 > 3162.28 > 7943.28 > 10000.00 > 3981.07 > 2511.89 > 1584.89 > 3981.07 > 1000.00 > 3162.28 > 100.00 > 630.96 $$$$ 103905577 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 13 19 2 0 0 0 0 11 20 2 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 M END > 3697 > 103905577 > 460 > 2 > N(c1ccccc1)c2[nH]nc(c3ccccc3)c2c4ccccc4 > 377.82 > 5.59 > 4 > 4 > 81.17 > 0.12 > 7943.28 > 3981.07 > 2511.89 > 6309.57 > 1258.93 > 501.19 > 5011.87 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 3981.07 > 1584.89 > 1000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 7943.28 > 1584.89 > 2511.89 > 3981.07 > 398.11 > 1584.89 > 316.23 > 199.53 > 316.23 > 5011.87 > 1584.89 > 10000.00 > 1995.26 > 501.19 > 3162.28 > 1584.89 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 5011.87 > 6309.57 > 1258.93 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 63.10 > 630.96 > 3162.28 > 630.96 > 1995.26 > 5011.87 > 1584.89 > 3162.28 > 5011.87 > 2511.89 > 1584.89 > 1258.93 > 3162.28 > 1584.89 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 6309.57 > 1584.89 > 1258.93 > 6309.57 > 3981.07 > 5011.87 > 501.19 > 3162.28 > 7943.28 > 5011.87 > 251.19 > 1995.26 > 63.10 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 1000.00 > 1995.26 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 398.11 > 10000.00 > 630.96 > 10000.00 > 3162.28 > 2511.89 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 1258.93 > 2511.89 > 1584.89 > 794.33 > 1584.89 > 1584.89 > 1000.00 > 794.33 > 1995.26 > 6309.57 > 1584.89 > 3162.28 > 7943.28 > 1584.89 > 1000.00 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905578 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 10 18 1 0 0 0 0 7 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 2 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 2 27 2 0 0 0 0 M END > 3698 > 103905578 > 460 > 2 > N(c1ccccc1)c2[nH]nc(c3ccccc3)c2c4ccccc4 > 359.38 > 4.69 > 5 > 5 > 101.4 > 0.11 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 316.23 > 5011.87 > 794.33 > 251.19 > 398.11 > 794.33 > 3981.07 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 2511.89 > 6309.57 > 1995.26 > 251.19 > 3162.28 > 3981.07 > 10000.00 > 501.19 > 5011.87 > 1000.00 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 1584.89 > 1584.89 > 1584.89 > 316.23 > 501.19 > 15.85 > 2511.89 > 1584.89 > 3162.28 > 1995.26 > 1258.93 > 3162.28 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 50.12 > 100.00 > 5011.87 > 1000.00 > 1995.26 > 6309.57 > 1584.89 > 3981.07 > 1258.93 > 3162.28 > 10000.00 > 1258.93 > 1258.93 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 6309.57 > 3981.07 > 5011.87 > 1584.89 > 7943.28 > 7943.28 > 3981.07 > 1995.26 > 630.96 > 1995.26 > 125.89 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 1000.00 > 2511.89 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 199.53 > 10000.00 > 1258.93 > 10000.00 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 3162.28 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 1000.00 > 1258.93 > 1258.93 > 5011.87 > 630.96 $$$$ 103905579 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 16 2 0 0 0 0 9 17 1 0 0 0 0 2 17 1 0 0 0 0 5 17 2 0 0 0 0 M END > 3701 > 103905579 > 462 > 1 > o1ncc2c(cccc12)c3ccccc3 > 226.23 > 2.55 > 3 > 2 > 72.28 > 0.05 > 19952.62 > 501.19 > 15848.93 > 7943.28 > 19952.62 > 5011.87 > 5011.87 > 25118.86 > 1995.26 > 3162.28 > 15848.93 > 10000.00 > 10000.00 > 7943.28 > 79432.82 > 50118.72 > 50118.72 > 1995.26 > 39810.72 > 1584.89 > 1584.89 > 7943.28 > 25118.86 > 2511.89 > 3162.28 > 1258.93 > 1584.89 > 7943.28 > 15848.93 > 19952.62 > 25118.86 > 3981.07 > 19952.62 > 10000.00 > 2511.89 > 19952.62 > 31622.78 > 5011.87 > 6309.57 > 7943.28 > 12589.25 > 25118.86 > 2511.89 > 10000.00 > 19952.62 > 5011.87 > 39810.72 > 794.33 > 1000.00 > 19952.62 > 3981.07 > 31622.78 > 25118.86 > 7943.28 > 1258.93 > 12589.25 > 1584.89 > 7943.28 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 251.19 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 6309.57 > 1584.89 > 5011.87 > 2511.89 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 3162.28 > 1000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 630.96 > 125.89 > 1258.93 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 39.81 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 6309.57 > 39810.72 > 63095.73 > 50118.72 > 6309.57 > 1000.00 > 25118.86 > 630.96 $$$$ 103905580 Marvin 03131108150D 12 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 8 12 2 0 0 0 0 M END > 3702 > 103905580 > 463 > 2 > C1c2ccccc2c3[nH]ncc13 > 176.24 > 2.22 > 1 > 1 > 28.68 > 0.02 > 31622.78 > 5011.87 > 19952.62 > 79432.82 > 100000.00 > 39810.72 > 25118.86 > 3162.28 > 10000.00 > 6309.57 > 39810.72 > 19952.62 > 15848.93 > 10000.00 > 63095.73 > 19952.62 > 63095.73 > 50118.72 > 15848.93 > 50118.72 > 6309.57 > 31622.78 > 31622.78 > 6309.57 > 39810.72 > 1584.89 > 7943.28 > 63095.73 > 50118.72 > 12589.25 > 50118.72 > 15848.93 > 12589.25 > 100000.00 > 50.12 > 25118.86 > 12589.25 > 1584.89 > 39810.72 > 31622.78 > 25118.86 > 12589.25 > 3162.28 > 39810.72 > 15848.93 > 79432.82 > 15848.93 > 15848.93 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 31622.78 > 19952.62 > 15848.93 > 19952.62 > 12589.25 > 15848.93 > 25118.86 > 19952.62 > 15848.93 > 12589.25 > 50118.72 > 6309.57 > 63095.73 $$$$ 103905581 Marvin 03131108150D 13 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 2 0 0 0 0 M END > 3703 > 103905581 > 463 > 2 > C1c2ccccc2c3[nH]ncc13 > 235.08 > 2.98 > 1 > 1 > 28.68 > 0.01 > 10000.00 > 5011.87 > 31622.78 > 6309.57 > 6309.57 > 31622.78 > 5011.87 > 5011.87 > 31622.78 > 2511.89 > 5011.87 > 3162.28 > 3981.07 > 19952.62 > 5011.87 > 7943.28 > 3162.28 > 3162.28 > 5011.87 > 5011.87 > 3981.07 > 7943.28 > 3981.07 > 1995.26 > 3162.28 > 10000.00 > 5011.87 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 3981.07 > 7943.28 > 2511.89 > 3981.07 > 7943.28 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 31622.78 > 6309.57 > 50118.72 > 3162.28 > 3981.07 > 3162.28 > 6309.57 > 5011.87 > 251.19 > 25118.86 > 7943.28 > 3162.28 > 3981.07 > 12589.25 > 100000.00 > 3981.07 > 50118.72 > 5011.87 > 50118.72 > 50118.72 > 50118.72 > 15848.93 > 39810.72 > 10000.00 > 7943.28 > 3162.28 > 6309.57 > 7943.28 > 12589.25 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 1258.93 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 5011.87 > 7943.28 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 7943.28 > 3981.07 > 3981.07 $$$$ 103905582 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 3705 > 103905582 > 465 > 1 > c1cc(ccn1)c2ccc3ccncc3n2 > 223.23 > 1.42 > 4 > 1 > 58.9 > 0.5 > 100000.00 > 501.19 $$$$ 103905583 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 4 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 M END > 3706 > 103905583 > 466 > 1 > O=C1NSC2=C1C(=O)c3ccc(NCc4ccccc4)cc3N2C5CC5 > 399.41 > 4.05 > 5 > 2 > 61.44 > 0.04 > 7943.28 > 2511.89 > 501.19 > 6309.57 > 5011.87 > 2511.89 > 5011.87 > 6309.57 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 1995.26 > 2511.89 > 5011.87 > 5011.87 > 125.89 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 3162.28 > 1584.89 > 1584.89 > 3981.07 > 1995.26 > 1584.89 > 2511.89 > 5011.87 > 794.33 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 2511.89 > 1258.93 > 1584.89 > 7943.28 > 10000.00 > 3981.07 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 1995.26 > 5011.87 > 3981.07 > 6309.57 > 1995.26 > 7943.28 > 6309.57 > 1995.26 > 3162.28 > 7943.28 > 7943.28 > 3981.07 > 1584.89 > 5011.87 > 5011.87 > 2511.89 > 6309.57 > 1584.89 > 5011.87 > 7943.28 > 1258.93 > 1258.93 $$$$ 103905584 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 10 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 3708 > 103905584 > MFCD00941964 > ACD > 468 > 1 > c1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccncc4 > 331.34 > 4.21 > 3 > 2 > 61.8 > 0.06 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 1995.26 > 1000.00 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 2511.89 > 6309.57 > 3981.07 > 3981.07 > 2511.89 > 1258.93 > 3162.28 > 2511.89 > 5011.87 > 1995.26 > 5011.87 > 3162.28 > 2511.89 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 1000.00 > 5.01 > 501.19 > 251.19 > 3981.07 > 3162.28 > 3162.28 > 794.33 > 2511.89 > 5011.87 > 3162.28 > 1995.26 > 6309.57 > 3162.28 > 1000.00 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 63.10 > 5011.87 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3162.28 $$$$ 103905585 Marvin 03131108150D 20 24 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 5 20 1 0 0 0 0 13 20 2 0 0 0 0 M END > 3710 > 103905585 > MFCD00653178 > ACD > 470 > 1 > S=C1NN=C2N1C3=NNC(=S)N3c4sc5CCCc5c24 > 320.42 > 3.41 > 4 > 2 > 55.26 > 0.16 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 31.62 > 3981.07 > 2511.89 > 398.11 > 2511.89 > 100.00 > 316.23 > 1995.26 > 1584.89 > 1584.89 > 3162.28 > 2511.89 > 10000.00 > 1584.89 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 398.11 > 5011.87 > 1258.93 > 5011.87 > 25.12 > 1258.93 > 7943.28 > 5011.87 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 199.53 > 1258.93 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 2511.89 > 1584.89 > 398.11 > 3981.07 > 7.94 > 1995.26 > 3162.28 > 7943.28 > 5011.87 > 398.11 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 31.62 > 2511.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 1584.89 > 251.19 > 7943.28 > 630.96 > 5011.87 > 199.53 > 1000.00 > 10000.00 > 794.33 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 3162.28 > 316.23 > 1258.93 > 7943.28 > 7943.28 > 1258.93 > 1995.26 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 501.19 > 501.19 > 398.11 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 79.43 > 5011.87 > 1000.00 > 3981.07 > 1995.26 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 1584.89 > 501.19 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1000.00 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 79.43 $$$$ 103905586 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 22 26 2 0 0 0 0 14 27 1 0 0 0 0 11 27 1 0 0 0 0 6 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 3712 > 103905586 > 24995523 > PubChem > 472 > 2 > O=C(Nc1ccccc1)Nc2ncc(CCNc3ncnc4ccsc34)s2 > 430.93 > 3.48 > 5 > 3 > 91.83 > 0.17 > 3981.07 > 1.58 > 1584.89 > 5011.87 > 3162.28 > 1000.00 > 5011.87 > 3981.07 > 1995.26 > 2511.89 > 3981.07 > 2511.89 > 630.96 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 199.53 > 3981.07 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 3981.07 > 1995.26 > 3981.07 > 2511.89 > 19.95 > 15.85 > 5.01 > 5011.87 > 794.33 > 251.19 > 5011.87 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 2511.89 > 501.19 > 1258.93 > 1995.26 > 2511.89 > 39.81 > 5011.87 > 3162.28 > 398.11 > 630.96 > 501.19 > 3981.07 > 1584.89 > 7943.28 > 50.12 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 316.23 > 1584.89 > 2511.89 > 1995.26 > 630.96 > 10000.00 > 5011.87 > 398.11 > 1584.89 > 6309.57 > 2511.89 > 5011.87 > 1995.26 > 1995.26 > 10000.00 > 1258.93 > 6309.57 > 125.89 > 6309.57 > 6309.57 > 6309.57 > 3162.28 > 794.33 > 251.19 > 7943.28 > 2511.89 > 50.12 > 251.19 > 1000.00 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 7943.28 > 158.49 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 1258.93 > 6.31 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 158.49 > 3162.28 > 10000.00 > 2511.89 > 316.23 > 1258.93 > 7943.28 > 10000.00 > 7943.28 > 398.11 > 3981.07 > 6309.57 > 794.33 > 10000.00 > 3162.28 > 1258.93 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 7943.28 > 1995.26 > 3981.07 > 3981.07 > 2511.89 > 6309.57 > 6309.57 > 1584.89 > 3981.07 > 3981.07 $$$$ 103905587 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 21 25 2 0 0 0 0 13 26 2 0 0 0 0 26 27 1 0 0 0 0 11 27 1 0 0 0 0 6 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 3713 > 103905587 > 472 > 2 > O=C(Nc1ccccc1)Nc2ncc(CCNc3ncnc4ccsc34)s2 > 430.93 > 4.09 > 5 > 3 > 91.83 > 0.02 > 3981.07 > 7.94 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 5011.87 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 1000.00 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905588 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 7 23 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END > 3714 > 103905588 > 473 > 1 > O=C1Nc2[nH]nc(c2C=C1)c3ccccc3 > 444.2 > 3.46 > 4 > 1 > 73.22 > 0.04 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 1258.93 > 1995.26 > 6309.57 > 19.95 > 3981.07 > 1584.89 > 25.12 > 3162.28 > 3162.28 > 2511.89 > 5011.87 > 5011.87 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3981.07 $$$$ 103905589 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 16 1 0 0 0 0 2 16 1 0 0 0 0 6 16 1 0 0 0 0 M END > 3715 > 103905589 > 474 > 1 > O=C1NC=Cc2cnc(c3ccccc3)n12 > 211.22 > 1.61 > 2 > 1 > 46.92 > 0 > 63095.73 > 79432.82 > 25118.86 > 39810.72 $$$$ 103905590 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 11 25 1 0 0 0 0 19 25 2 0 0 0 0 M END > 3717 > 103905590 > 23882428 > PubChem > 476 > 1 > O=C(N1c2ccccc2Sc3ccncc13)c4ccccc4 > 368.84 > 4.18 > 4 > 0 > 42.43 > 0.15 > 7943.28 > 1995.26 > 2511.89 > 6309.57 > 1258.93 > 501.19 > 5011.87 > 1000.00 > 794.33 > 6309.57 > 5011.87 > 1258.93 > 1584.89 > 1584.89 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 794.33 > 5011.87 > 3162.28 > 1584.89 > 1995.26 > 2511.89 > 125.89 > 1584.89 > 1258.93 > 1258.93 > 2511.89 > 63.10 > 501.19 > 10000.00 > 1995.26 > 125.89 > 3162.28 > 1584.89 > 7943.28 > 158.49 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 501.19 > 398.11 > 6309.57 > 1584.89 > 630.96 > 794.33 > 1584.89 > 1995.26 > 199.53 > 158.49 > 10000.00 > 1258.93 > 1995.26 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 501.19 > 1000.00 > 7943.28 > 7943.28 > 3162.28 > 199.53 > 794.33 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 794.33 > 2511.89 > 3981.07 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 7943.28 > 3162.28 > 1000.00 > 1995.26 > 199.53 > 6309.57 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 3162.28 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 794.33 > 630.96 $$$$ 103905591 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 6 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 11 21 2 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 25 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 3 0 0 0 0 24 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 3718 > 103905591 > 44352395 > PubChem > 477 > 1 > O=C1NC(=C(C=C1)c2ccccc2)COC(c3ccccc3)c4cnc[nH]4 > 519.47 > 4.71 > 6 > 0 > 104.17 > 0.05 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 316.23 > 5011.87 > 630.96 > 7943.28 > 2511.89 > 1995.26 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 158.49 > 3981.07 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1995.26 > 7943.28 > 10000.00 > 794.33 > 1584.89 > 7943.28 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 6309.57 > 316.23 > 7943.28 > 1584.89 > 6309.57 > 10000.00 $$$$ 103905592 Marvin 03131108150D 35 40 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 16 23 1 0 0 0 0 12 23 2 0 0 0 0 23 24 1 0 0 0 0 10 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 25 33 1 0 0 0 0 29 33 2 0 0 0 0 8 34 1 0 0 0 0 34 35 1 0 0 0 0 5 35 1 0 0 0 0 M END > 3719 > 103905592 > 17755052 > PubChem > 478 > 1 > C(N1CCNCC1)c2cc3nc(nc(N4CCOCC4)c3s2)c5cccc6[nH]ncc56 > 513.64 > 1.53 > 8 > 1 > 107.54 > 0 > 3981.07 > 2511.89 > 1584.89 > 1000.00 $$$$ 103905593 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 14 23 1 0 0 0 0 11 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 24 29 2 0 0 0 0 M END > 3720 > 103905593 > 10364560 > PubChem > 479 > 1 > C1CC(CCN1)c2[nH]nc(c3ccccc3)c2c4ccncn4 > 415.85 > 2.62 > 5 > 2 > 95 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 3981.07 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 1000.00 > 1995.26 > 1000.00 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 1258.93 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 199.53 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 501.19 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 100.00 > 10000.00 > 7943.28 > 5011.87 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 $$$$ 103905594 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 3 0 0 0 0 3 6 1 0 0 0 0 6 7 2 3 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 6 17 1 0 0 0 0 11 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 2 20 1 0 0 0 0 M END > 3721 > 103905594 > MFCD00275375 > ACD > 480 > 1 > N=C1Oc2ccccc2C3=C1C(=O)NC=C3 > 287.66 > 1.71 > 5 > 3 > 106.19 > 0.09 > 7943.28 > 398.11 > 1258.93 > 1584.89 > 5011.87 > 398.11 > 1584.89 > 100.00 > 251.19 > 1000.00 > 1258.93 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 5011.87 > 2511.89 > 5011.87 > 5011.87 > 794.33 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 5011.87 > 2511.89 > 3162.28 > 100000.00 > 1584.89 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 7943.28 > 5011.87 > 794.33 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 251.19 > 3981.07 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 5011.87 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 5011.87 $$$$ 103905595 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 8 14 2 0 0 0 0 M END > 3722 > 103905595 > 481 > 1 > O=C1Nc2ccsc2C=C1 > 209.22 > 1.06 > 3 > 1 > 55.4 > 0 > 15848.93 > 25118.86 > 63095.73 > 79432.82 > 15848.93 > 12589.25 > 79432.82 $$$$ 103905596 Marvin 03131108150D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 34 2 0 0 0 0 21 35 1 0 0 0 0 16 35 2 0 0 0 0 5 36 1 0 0 0 0 36 37 1 0 0 0 0 2 37 1 0 0 0 0 M END > 3724 > 103905596 > MFCD05662257 > ACD > 483 > 1 > O=C(Nc1cccc(Nc2nccc(n2)c3cccnc3)c1)c4ccccc4 > 493.6 > 3.58 > 7 > 2 > 86.28 > 0.04 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 5011.87 > 158.49 > 5011.87 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 3162.28 > 316.23 > 2511.89 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 3981.07 > 5011.87 > 3981.07 > 2511.89 > 3981.07 > 3981.07 > 7943.28 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 158.49 > 50.12 > 6309.57 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 2511.89 > 5011.87 > 3162.28 > 5011.87 > 5011.87 > 5011.87 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 1258.93 > 2511.89 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 2511.89 > 1995.26 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 2511.89 > 1000.00 > 6309.57 > 5011.87 > 1258.93 > 2511.89 > 3981.07 > 6309.57 > 1000.00 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 3981.07 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 316.23 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 199.53 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 5011.87 > 5011.87 > 2511.89 > 6309.57 > 6309.57 > 50.12 > 3981.07 > 3981.07 $$$$ 103905597 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 21 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 27 31 1 0 0 0 0 5 32 1 0 0 0 0 2 32 2 0 0 0 0 M END > 3725 > 103905597 > 23642173 > PubChem > 484 > 1 > O=C(CCNC(=O)Nc1ncc(s1)c2ccccc2)Nc3ccon3 > 451.5 > 2.29 > 5 > 3 > 126.97 > 0.04 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 1258.93 > 158.49 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 125.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 199.53 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 794.33 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 501.19 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 10000.00 $$$$ 103905598 Marvin 03131108150D 23 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 9 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 17 23 2 0 0 0 0 M END > 3726 > 103905598 > 24809769 > PubChem > 485 > 1 > c1ccc(cc1)c2ccc([nH]2)c3ccncn3 > 307.35 > 2.94 > 4 > 3 > 110.68 > 0.25 > 7943.28 > 2511.89 > 100.00 > 501.19 > 5011.87 > 398.11 > 2511.89 > 794.33 > 25.12 > 25.12 > 1995.26 > 1258.93 > 501.19 > 7943.28 > 2511.89 > 794.33 > 1258.93 > 3162.28 > 3162.28 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3981.07 > 1584.89 > 3981.07 > 199.53 > 1584.89 > 1258.93 > 1258.93 > 2511.89 > 1584.89 > 501.19 > 1995.26 > 3162.28 > 1584.89 > 6309.57 > 316.23 > 1258.93 > 7943.28 > 7943.28 > 7943.28 > 5011.87 > 5011.87 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 316.23 > 10000.00 > 1000.00 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 1995.26 > 5011.87 > 6.31 > 501.19 > 1584.89 > 79.43 > 63.10 > 79.43 > 79.43 > 316.23 > 1584.89 > 398.11 > 3162.28 > 199.53 > 794.33 > 1258.93 > 5011.87 > 25.12 > 794.33 > 1584.89 > 1000.00 > 6309.57 > 1995.26 > 199.53 > 1584.89 > 1584.89 > 1000.00 > 794.33 > 10.00 > 630.96 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1258.93 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 3981.07 > 158.49 > 10000.00 > 50.12 > 3162.28 > 3981.07 > 251.19 > 501.19 > 10000.00 > 2511.89 > 7943.28 > 1584.89 > 1995.26 > 794.33 > 1584.89 > 1584.89 > 1995.26 > 5011.87 > 1584.89 > 1258.93 > 1258.93 > 3981.07 > 630.96 $$$$ 103905599 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 11 18 2 0 0 0 0 18 19 1 0 0 0 0 8 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 20 24 2 0 0 0 0 M END > 3729 > 103905599 > 403942 > MDDR > 488 > 1 > N(c1cccnc1)c2ncc(c3ccncn3)c(n2)c4occc4 > 316.32 > 1.84 > 6 > 1 > 89.62 > 0 > 1258.93 > 6309.57 > 2511.89 > 3162.28 > 3981.07 > 1995.26 > 5011.87 $$$$ 103905600 Marvin 03131108150D 13 14 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 13 1 0 0 0 0 7 13 2 0 0 0 0 M END > 3730 > 103905600 > 46738105 > PubChem > 489 > 1 > c1ccc2[nH]ncc2c1 > 175.19 > 0.72 > 3 > 1 > 60.91 > 0.11 > 63095.73 > 1995.26 > 100000.00 > 19952.62 > 5011.87 > 79432.82 > 630.96 > 25118.86 > 79432.82 > 100000.00 > 3162.28 > 7943.28 > 79432.82 > 50118.72 > 100000.00 > 63095.73 > 6309.57 > 199.53 > 100000.00 $$$$ 103905601 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 7 11 2 0 0 0 0 M END > 3731 > 103905601 > 490 > 1 > O=C1Nc2sccc2C=N1 > 167.19 > 0.41 > 3 > 2 > 67.47 > 0 > 100000.00 > 19952.62 > 5011.87 > 63095.73 > 39810.72 > 31622.78 > 15848.93 > 10000.00 > 7943.28 > 50118.72 > 39810.72 > 50118.72 > 39810.72 > 63095.73 > 79432.82 > 63095.73 > 31622.78 > 50118.72 > 50118.72 > 50118.72 > 39810.72 > 63095.73 > 39810.72 > 63095.73 > 50118.72 > 63095.73 > 15848.93 > 50118.72 > 50118.72 > 63095.73 > 25118.86 > 79432.82 > 63095.73 > 31622.78 > 3162.28 > 79432.82 > 50118.72 > 100000.00 > 7943.28 > 63095.73 > 100000.00 $$$$ 103905602 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 7 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 3732 > 103905602 > 491 > 1 > N=C1C=C(Oc2ccccc12)c3ccccc3 > 277.32 > 4.21 > 3 > 1 > 41.82 > 0.27 > 3981.07 > 501.19 > 630.96 > 3162.28 > 794.33 > 2511.89 > 3981.07 > 3981.07 > 1995.26 > 794.33 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 501.19 > 794.33 > 2511.89 > 5011.87 > 1000.00 > 6309.57 > 3162.28 > 158.49 > 50.12 > 3162.28 > 3981.07 > 1258.93 > 630.96 > 3981.07 > 199.53 > 630.96 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 398.11 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 1995.26 > 1584.89 > 3981.07 > 3981.07 > 501.19 > 794.33 > 6309.57 > 2511.89 > 3162.28 > 25.12 > 316.23 > 251.19 > 6309.57 > 2511.89 > 3981.07 > 398.11 > 2511.89 > 3981.07 > 1258.93 $$$$ 103905603 Marvin 03131108150D 31 36 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 17 27 1 0 0 0 0 21 27 2 0 0 0 0 16 28 1 0 0 0 0 12 28 2 0 0 0 0 28 29 1 0 0 0 0 9 29 2 0 0 0 0 8 30 1 0 0 0 0 5 30 2 0 0 0 0 30 31 1 0 0 0 0 2 31 2 0 0 0 0 M END > 3733 > 103905603 > 45375955 > PubChem > 492 > 1 > O=C1Nc2cnc(nc2N1C3CCOc4ccccc34)n5cnc6ccccc56 > 420.37 > 3.37 > 5 > 1 > 85.17 > 0.28 > 7943.28 > 1000.00 > 2511.89 > 6309.57 > 1258.93 > 2511.89 > 316.23 > 398.11 > 251.19 > 251.19 > 5011.87 > 5011.87 > 1995.26 > 5.01 > 5.01 > 1258.93 > 398.11 > 125.89 > 2511.89 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 2511.89 > 79.43 > 5011.87 > 3162.28 > 158.49 > 7943.28 > 1584.89 > 1584.89 > 316.23 > 199.53 > 5011.87 > 3162.28 > 25.12 > 10.00 > 5011.87 > 1995.26 > 251.19 > 3162.28 > 794.33 > 7943.28 > 79.43 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 2511.89 > 63.10 > 1584.89 > 10000.00 > 199.53 > 1258.93 > 19.95 > 251.19 > 1584.89 > 1000.00 > 398.11 > 501.19 > 5011.87 > 1258.93 > 158.49 > 1258.93 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 1258.93 > 7943.28 > 5011.87 > 501.19 > 3981.07 > 2511.89 > 251.19 > 158.49 > 1258.93 > 6309.57 > 7943.28 > 630.96 > 1995.26 > 1995.26 > 398.11 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 6309.57 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 5011.87 > 125.89 > 1258.93 > 794.33 > 251.19 > 630.96 > 3981.07 > 7943.28 > 3162.28 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 6309.57 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 316.23 > 398.11 > 1258.93 > 79.43 > 7943.28 > 100.00 > 1258.93 > 3981.07 > 50.12 > 630.96 > 1584.89 > 630.96 $$$$ 103905604 Marvin 03131108150D 24 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 3 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 M END > 3734 > 103905604 > 493 > 1 > O=C1C=COc2ccc(cc12)c3nc4ccccc4[nH]3 > 322.31 > 3.08 > 5 > 2 > 84.44 > 0.55 > 501.19 > 316.23 > 158.49 > 39.81 > 3981.07 > 1995.26 > 1584.89 > 2511.89 > 199.53 > 398.11 > 501.19 > 1995.26 > 398.11 > 1995.26 > 630.96 > 1000.00 > 398.11 > 2511.89 > 1995.26 > 1995.26 > 3981.07 > 2511.89 > 6309.57 > 31.62 > 794.33 > 158.49 > 630.96 > 398.11 > 501.19 > 5011.87 > 3981.07 > 630.96 > 2511.89 > 1584.89 > 316.23 > 398.11 > 3162.28 > 630.96 > 5011.87 > 630.96 > 794.33 > 398.11 > 794.33 > 501.19 > 794.33 > 398.11 > 3162.28 > 2511.89 > 1258.93 > 3162.28 > 794.33 > 794.33 > 251.19 > 3981.07 > 1584.89 > 316.23 > 79.43 > 125.89 > 1258.93 > 1258.93 > 501.19 > 1000.00 > 794.33 > 794.33 > 3981.07 > 1258.93 $$$$ 103905605 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 5 15 1 0 0 0 0 8 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 3735 > 103905605 > 494 > 1 > c1ccc2sccc2c1 > 303.16 > 2.43 > 2 > 2 > 72.19 > 0.14 > 7943.28 > 398.11 > 2511.89 > 5011.87 > 1258.93 > 100.00 > 3162.28 > 398.11 > 1995.26 > 794.33 > 5011.87 > 1995.26 > 794.33 > 1584.89 > 630.96 > 2511.89 > 3162.28 > 1995.26 > 794.33 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 1584.89 > 1584.89 > 3981.07 > 1000.00 > 1584.89 > 1584.89 > 1258.93 > 630.96 > 7943.28 > 501.19 > 1584.89 > 10000.00 > 1995.26 > 79.43 > 3162.28 > 1584.89 > 7943.28 > 3162.28 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 251.19 > 3981.07 > 6309.57 > 1584.89 > 630.96 > 3981.07 > 1584.89 > 1258.93 > 2511.89 > 1584.89 > 10000.00 > 501.19 > 1995.26 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 251.19 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 3981.07 > 5011.87 > 630.96 > 6309.57 > 7943.28 > 1584.89 > 1995.26 > 5011.87 > 1995.26 > 125.89 > 1584.89 > 1584.89 > 794.33 > 3981.07 > 1258.93 > 7943.28 > 2511.89 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 6309.57 > 501.19 > 1584.89 > 10000.00 > 1258.93 > 1000.00 > 10000.00 > 7943.28 > 1258.93 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 501.19 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 3981.07 $$$$ 103905606 Marvin 03131108150D 22 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 9 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 3 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 M END > 3736 > 103905606 > 354516 > MDDR > 495 > 1 > C=C1NC(=O)C(=CNc2ccccc2)S1 > 315.35 > 1.55 > 6 > 2 > 93.43 > 0 > 1584.89 > 3981.07 > 5011.87 > 1584.89 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 1584.89 > 2511.89 $$$$ 103905607 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 5 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 3 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > 3737 > 103905607 > 496 > 1 > N1c2ccccc2C(=Nc3c[nH]nc13)c4ccccc4 > 356.78 > 4.14 > 4 > 2 > 62.3 > 0.39 > 630.96 > 3981.07 > 1584.89 > 501.19 > 2511.89 > 794.33 > 5011.87 > 1258.93 > 794.33 > 31.62 > 50.12 > 50.12 > 79.43 > 316.23 > 794.33 > 50.12 > 19.95 > 1258.93 > 2511.89 > 125.89 > 79.43 > 12.59 > 794.33 > 501.19 > 125.89 > 1258.93 > 1995.26 > 2511.89 > 398.11 > 3981.07 > 794.33 > 2511.89 > 2511.89 > 39.81 > 6309.57 > 794.33 > 100.00 > 100.00 > 79.43 > 316.23 > 50.12 > 5011.87 > 630.96 > 3162.28 > 3981.07 > 2511.89 > 1584.89 > 12.59 > 12.59 > 2511.89 > 158.49 > 25.12 > 3981.07 > 2511.89 > 2511.89 > 1000.00 > 2511.89 > 125.89 > 6309.57 > 12.59 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 6309.57 > 1584.89 > 1584.89 > 25.12 > 199.53 > 1584.89 > 2511.89 > 50.12 > 7943.28 > 7943.28 > 2511.89 > 1258.93 > 19.95 > 39.81 > 63.10 > 3162.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 158.49 > 125.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 630.96 > 794.33 > 1584.89 > 7943.28 > 6309.57 > 50.12 > 3162.28 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 1995.26 > 6309.57 > 125.89 > 2511.89 > 1000.00 > 1584.89 > 794.33 > 2511.89 > 7943.28 > 1258.93 > 7943.28 > 316.23 > 5011.87 > 79.43 > 2511.89 > 10000.00 > 125.89 > 39.81 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 50.12 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 199.53 > 7943.28 > 158.49 > 1258.93 > 199.53 > 1584.89 > 6309.57 > 158.49 > 501.19 > 1584.89 > 251.19 $$$$ 103905608 Marvin 03131108150D 35 39 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 21 27 1 0 0 0 0 11 28 1 0 0 0 0 8 28 2 0 0 0 0 28 29 1 0 0 0 0 6 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 30 35 2 0 0 0 0 M END > 3738 > 103905608 > 394773 > MDDR > 497 > 1 > O=C(Cc1ccccc1)N2Cc3[nH]nc(NC(=O)c4ccc(cc4)N5CCNCC5)c3C2 > 474.55 > 2.34 > 6 > 2 > 93.8 > 0.37 > 10.00 > 3981.07 > 1584.89 > 5011.87 > 1258.93 > 158.49 > 3981.07 > 794.33 > 3981.07 > 2511.89 > 12.59 > 39.81 > 1995.26 > 50.12 > 3981.07 > 3162.28 > 1995.26 > 1995.26 > 3162.28 > 199.53 > 501.19 > 100.00 > 63.10 > 100.00 > 794.33 > 31.62 > 3162.28 > 3981.07 > 398.11 > 1995.26 > 3981.07 > 3981.07 > 3981.07 > 63.10 > 6309.57 > 794.33 > 398.11 > 251.19 > 3162.28 > 1995.26 > 1000.00 > 6309.57 > 15.85 > 3162.28 > 501.19 > 2511.89 > 2511.89 > 25.12 > 1.58 > 6309.57 > 5011.87 > 15.85 > 7.94 > 3981.07 > 3162.28 > 2511.89 > 1584.89 > 2511.89 > 199.53 > 7943.28 > 6.31 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 398.11 > 1584.89 > 31.62 > 1258.93 > 1584.89 > 398.11 > 7943.28 > 10000.00 > 50.12 > 794.33 > 7.94 > 398.11 > 39.81 > 2511.89 > 1584.89 > 1995.26 > 10000.00 > 1258.93 > 501.19 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 794.33 > 5011.87 > 6309.57 > 7943.28 > 1258.93 > 1995.26 > 6309.57 > 5.01 > 1584.89 > 501.19 > 3162.28 > 6309.57 > 6309.57 > 7943.28 > 398.11 > 7943.28 > 10000.00 > 5011.87 > 1.26 > 15.85 > 10000.00 > 125.89 > 39.81 > 7943.28 > 7943.28 > 39.81 > 7943.28 > 31.62 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 50.12 > 19.95 > 158.49 > 31.62 > 63.10 > 7943.28 > 501.19 > 3981.07 > 25.12 > 199.53 > 2511.89 > 6309.57 > 1258.93 > 2.51 > 100.00 > 125.89 $$$$ 103905609 Marvin 03131108150D 28 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 8 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 4 28 2 0 0 0 0 M END > 3739 > 103905609 > 498 > 1 > C(C=Cc1cncnc1)c2ccccc2 > 392.46 > 4.61 > 4 > 2 > 49.84 > 0 > 1258.93 > 1995.26 > 1584.89 > 7943.28 > 1995.26 $$$$ 103905610 Marvin 03131108150D 23 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 3 0 0 0 20 21 1 0 0 0 0 15 21 1 0 0 0 0 21 22 2 0 0 0 0 7 22 1 0 0 0 0 22 23 1 0 0 0 0 5 23 1 0 0 0 0 M END > 3740 > 103905610 > MFCD06411425 > ACD > 499 > 1 > O=C1NC=Cc2c1c3ccccc3c4nc[nH]c24 > 309.34 > 3.16 > 2 > 2 > 57.78 > 0.39 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 1.00 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 398.11 > 3981.07 > 3981.07 > 2511.89 > 100.00 > 2.51 > 39.81 > 1584.89 > 6309.57 > 3162.28 > 25.12 > 25.12 > 100.00 > 398.11 > 2511.89 > 5011.87 > 3981.07 > 15.85 > 79.43 > 31.62 > 3162.28 > 3162.28 > 1000.00 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 630.96 > 158.49 > 501.19 > 79.43 > 794.33 > 3162.28 > 794.33 > 199.53 > 501.19 > 398.11 > 50.12 > 1584.89 > 6309.57 > 199.53 > 3162.28 > 79.43 > 2511.89 > 158.49 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 125.89 > 3981.07 $$$$ 103905611 Marvin 03131108150D 10 11 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 M END > 3742 > 103905611 > 501 > 1 > c1nc2[nH]ncc2s1 > 174.61 > 1.09 > 3 > 2 > 67.59 > 0 > 39810.72 > 15848.93 > 12589.25 > 39810.72 > 63095.73 > 19952.62 > 31622.78 > 6309.57 > 15848.93 > 63095.73 > 25118.86 > 39810.72 > 100000.00 > 12589.25 > 15848.93 > 15848.93 > 50118.72 > 63095.73 > 19952.62 > 25118.86 > 79432.82 > 50118.72 > 79432.82 > 63095.73 > 39810.72 > 31622.78 > 63095.73 > 79432.82 > 50118.72 > 39810.72 > 50118.72 > 25118.86 > 50118.72 > 5011.87 > 79432.82 > 39810.72 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 100000.00 > 63095.73 > 7943.28 > 79432.82 > 6309.57 $$$$ 103905612 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 21 30 2 0 0 0 0 25 30 1 0 0 0 0 19 31 1 0 0 0 0 31 32 1 0 0 0 0 5 32 1 0 0 0 0 12 32 2 0 0 0 0 M END > 3743 > 103905612 > 5282539 > PubChem > 502 > 1 > O=C1NC(=O)c2cc(Cc3cccc4ccccc34)sc2N1 > 468.63 > 4.77 > 4 > 1 > 60.85 > 0 > 7943.28 > 7943.28 > 3981.07 $$$$ 103905613 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 2 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 3744 > 103905613 > 503 > 1 > c1cnc2ccc(cc2c1)c3ccncc3 > 222.24 > 2.14 > 3 > 1 > 46.01 > 0.11 > 3981.07 > 316.23 > 1000.00 > 3162.28 > 1995.26 > 2511.89 > 3981.07 > 5011.87 > 125.89 > 50.12 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 1000.00 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 1000.00 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 316.23 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 25.12 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 501.19 > 2511.89 > 3981.07 > 630.96 $$$$ 103905614 Marvin 03131108150D 21 23 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 13 21 1 0 0 0 0 17 21 2 0 0 0 0 M END > 3745 > 103905614 > 195385 > MDDR > 504 > 1 > O=C(Nc1ccnc2[nH]ccc12)C3CCCCC3 > 286.37 > 1.6 > 3 > 3 > 83.8 > 0.13 > 1000.00 > 501.19 > 1584.89 > 7943.28 > 1258.93 > 2511.89 > 3981.07 > 1258.93 > 1258.93 > 158.49 > 3981.07 > 1995.26 > 3162.28 > 3981.07 > 630.96 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1584.89 > 3981.07 > 5011.87 > 3981.07 > 1000.00 > 19.95 > 398.11 > 2511.89 > 1995.26 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3981.07 > 1995.26 > 10000.00 > 2511.89 > 3162.28 > 2511.89 > 1584.89 > 2511.89 > 1995.26 > 6309.57 > 2511.89 > 79.43 > 398.11 > 7.94 > 501.19 > 3162.28 > 2511.89 > 158.49 > 1258.93 > 1000.00 > 1995.26 > 7943.28 > 3162.28 > 2511.89 > 158.49 > 2511.89 > 5011.87 > 7943.28 > 1584.89 > 7943.28 > 1258.93 > 7943.28 > 2511.89 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 25.12 > 10000.00 > 5011.87 > 1584.89 > 1995.26 > 2511.89 > 1584.89 > 1584.89 > 3162.28 > 6309.57 > 3981.07 > 1258.93 > 1000.00 > 1584.89 > 7943.28 > 3162.28 > 7943.28 > 2511.89 > 3162.28 > 1995.26 > 6309.57 > 630.96 > 5011.87 > 199.53 > 158.49 > 2511.89 > 1000.00 > 630.96 > 501.19 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 630.96 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 7943.28 > 10000.00 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 1584.89 > 5011.87 > 3981.07 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 630.96 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1995.26 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 630.96 > 3981.07 > 1000.00 $$$$ 103905615 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 9 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 6 27 1 0 0 0 0 17 27 1 0 0 0 0 M END > 3747 > 103905615 > MFCD01954471 > ACD > 506 > 1 > c1ccc(cc1)n2ccc3ccc4ccccc4c23 > 471.29 > 5.5 > 3 > 1 > 51.46 > 0.08 > 3981.07 > 1000.00 > 794.33 > 50.12 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1000.00 > 2511.89 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 1258.93 > 3981.07 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 1995.26 > 2511.89 > 6309.57 > 316.23 > 2511.89 > 1995.26 > 3162.28 > 3981.07 > 1995.26 > 5011.87 > 3162.28 > 1258.93 > 2511.89 > 3981.07 > 1258.93 > 1584.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1584.89 > 5011.87 > 2511.89 > 1258.93 > 3981.07 > 1000.00 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 630.96 > 6309.57 > 3162.28 > 1258.93 > 794.33 > 2511.89 > 2511.89 > 1258.93 > 2511.89 > 3981.07 > 1995.26 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905616 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 4 16 2 0 0 0 0 16 17 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 3748 > 103905616 > 344094 > MDDR > 507 > 1 > O=C(c1ccccc1)n2cnc(Nc3ccccc3)n2 > 394.36 > 1.59 > 7 > 3 > 145.98 > 0.43 > 630.96 > 3981.07 > 15.85 > 3162.28 > 630.96 > 1258.93 > 3981.07 > 1995.26 > 1995.26 > 1995.26 > 316.23 > 1000.00 > 1995.26 > 6309.57 > 1000.00 > 158.49 > 158.49 > 2511.89 > 3162.28 > 100.00 > 199.53 > 251.19 > 2511.89 > 199.53 > 79.43 > 1584.89 > 1995.26 > 3981.07 > 1584.89 > 3981.07 > 3981.07 > 630.96 > 3981.07 > 100.00 > 3162.28 > 3162.28 > 1995.26 > 3162.28 > 1258.93 > 1995.26 > 1995.26 > 6309.57 > 501.19 > 3162.28 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 630.96 > 125.89 > 1000.00 > 39.81 > 50.12 > 25.12 > 3162.28 > 794.33 > 199.53 > 398.11 > 79.43 > 3162.28 > 3162.28 > 63.10 > 6309.57 > 63.10 > 316.23 > 794.33 > 100.00 > 630.96 > 501.19 > 251.19 > 199.53 > 1258.93 > 6309.57 > 2511.89 > 3162.28 > 0.50 > 398.11 > 3162.28 > 3162.28 $$$$ 103905617 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 7 16 1 0 0 0 0 10 16 2 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 2 0 0 0 0 M END > 3749 > 103905617 > 10571017 > PubChem > 508 > 1 > C1Cc2sc3ncncc3c2C=C1C=Cc4ccccc4 > 367.9 > 5.33 > 3 > 1 > 51.8 > 1 > 125.89 > 199.53 > 100.00 $$$$ 103905618 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 3 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 10 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 3 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 3750 > 103905618 > MFCD01065886 > ACD > 509 > 1 > C(=Cc1nc2ccccc2[nH]1)c3ccccc3 > 384.23 > 4.55 > 4 > 2 > 81.93 > 0.26 > 316.23 > 794.33 > 1258.93 > 6309.57 > 7.94 > 5.01 > 5011.87 > 398.11 > 501.19 > 794.33 > 1258.93 > 1584.89 > 1258.93 > 1000.00 > 794.33 > 1995.26 > 2511.89 > 10000.00 > 398.11 > 39.81 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 630.96 > 1000.00 > 7943.28 > 3162.28 > 1584.89 > 1584.89 > 1258.93 > 5011.87 > 316.23 > 199.53 > 1258.93 > 7943.28 > 125.89 > 3162.28 > 1584.89 > 7943.28 > 158.49 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 251.19 > 2511.89 > 1000.00 > 7943.28 > 5011.87 > 5011.87 > 1258.93 > 6309.57 > 794.33 > 6309.57 > 10000.00 > 316.23 > 7943.28 > 199.53 > 6309.57 > 100.00 > 12.59 > 1995.26 > 7943.28 > 316.23 > 1258.93 > 125.89 > 3981.07 > 316.23 > 6309.57 > 7943.28 > 7943.28 > 2511.89 > 1995.26 > 501.19 > 1995.26 > 1584.89 > 1584.89 > 794.33 > 501.19 > 1258.93 > 3162.28 > 7943.28 > 10000.00 > 79.43 > 10000.00 > 398.11 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 25.12 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 398.11 > 3981.07 > 398.11 > 1584.89 > 5011.87 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 10000.00 > 630.96 $$$$ 103905619 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 8 19 2 0 0 0 0 19 20 1 0 0 0 0 5 20 2 0 0 0 0 M END > 3751 > 103905619 > 510 > 1 > O=C1CCCC2=C1C(=O)c3ccccc3O2 > 282.21 > 2.9 > 3 > 0 > 43.37 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 125.89 > 6309.57 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 3981.07 > 1995.26 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 10000.00 $$$$ 103905620 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 11 20 1 0 0 0 0 M END > 3753 > 103905620 > 512 > 1 > c1ccc(cc1)n2nc3cccnc3n2 > 268.27 > 1.13 > 5 > 2 > 98.72 > 0.09 > 2511.89 > 2511.89 > 1000.00 > 794.33 > 1995.26 > 1000.00 > 1258.93 > 1258.93 > 2511.89 > 1995.26 > 3162.28 > 794.33 > 3162.28 > 1258.93 > 1995.26 > 1995.26 > 6309.57 > 1258.93 > 794.33 > 2511.89 > 1584.89 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 3162.28 > 1258.93 > 3162.28 > 1995.26 > 3981.07 > 1258.93 > 1258.93 > 3162.28 > 5011.87 > 1584.89 > 3162.28 > 3162.28 > 1584.89 > 5011.87 > 1258.93 > 794.33 > 1000.00 > 1995.26 > 1258.93 > 1258.93 > 1000.00 $$$$ 103905621 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 9 20 1 0 0 0 0 15 20 2 0 0 0 0 10 21 1 0 0 0 0 7 21 2 0 0 0 0 21 22 1 0 0 0 0 4 22 2 0 0 0 0 M CHG 2 1 -1 2 1 M END > 3754 > 103905621 > MFCD02683579 > ACD > 513 > 1 > O=C1Cc2c([nH]c3ccccc23)c4ccccc4N1 > 293.28 > 2.82 > 3 > 2 > 90.71 > 0.19 > 3981.07 > 794.33 > 12.59 > 1584.89 > 6309.57 > 1000.00 > 6309.57 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 1995.26 > 2511.89 > 3162.28 > 3981.07 > 15.85 > 1995.26 > 3162.28 > 1584.89 > 2511.89 > 1584.89 > 3162.28 > 5011.87 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 125.89 > 39.81 > 3981.07 > 3981.07 > 3981.07 > 1000.00 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 794.33 > 2511.89 > 1995.26 > 2511.89 > 1584.89 > 3981.07 > 2511.89 > 2511.89 > 1995.26 > 3162.28 > 1995.26 > 1584.89 > 5011.87 > 1995.26 > 1995.26 > 3162.28 > 3162.28 > 3162.28 > 1258.93 > 1995.26 > 10000.00 > 1584.89 > 7943.28 > 158.49 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1000.00 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 1995.26 > 10000.00 > 630.96 > 1584.89 > 199.53 > 1258.93 > 3981.07 > 1995.26 > 6309.57 > 199.53 > 398.11 > 31.62 > 19.95 > 1995.26 > 3981.07 > 3162.28 > 794.33 > 10000.00 > 2511.89 > 79.43 > 10000.00 > 6309.57 > 125.89 > 1258.93 > 794.33 > 3162.28 > 7943.28 > 10000.00 > 1584.89 > 3981.07 > 398.11 > 1000.00 > 1584.89 > 31.62 > 398.11 > 6309.57 > 7943.28 > 158.49 > 7943.28 > 10000.00 > 79.43 > 6309.57 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 6309.57 > 1258.93 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 158.49 > 501.19 > 398.11 > 7943.28 > 1584.89 > 1995.26 > 3981.07 > 398.11 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 12.59 > 1584.89 > 3981.07 > 63.10 $$$$ 103905622 Marvin 03131108150D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 24 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > 3755 > 103905622 > 283989 > MDDR > 514 > 1 > C(Oc1ccsn1)c2ccccc2 > 532.4 > 3.59 > 5 > 3 > 109.58 > 0.19 > 3981.07 > 1995.26 > 1584.89 > 6309.57 > 5011.87 > 1995.26 > 5011.87 > 2511.89 > 3981.07 > 1258.93 > 15.85 > 25.12 > 1995.26 > 501.19 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1995.26 > 3162.28 > 2.51 > 100.00 > 1995.26 > 2511.89 > 199.53 > 1995.26 > 3981.07 > 1584.89 > 158.49 > 316.23 > 2511.89 > 1000.00 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 398.11 > 398.11 > 7943.28 > 5011.87 > 2511.89 > 5011.87 > 2511.89 > 2511.89 > 3981.07 > 31.62 > 7943.28 > 3162.28 > 251.19 > 630.96 > 316.23 > 3162.28 > 2511.89 > 6309.57 > 1995.26 > 100000.00 > 398.11 > 7943.28 > 251.19 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1584.89 > 1584.89 > 7.94 > 1258.93 > 1584.89 > 316.23 > 1995.26 > 5011.87 > 10000.00 > 5011.87 > 1584.89 > 1000.00 > 7943.28 > 316.23 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 251.19 > 10000.00 > 6309.57 > 3981.07 > 2511.89 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 1995.26 > 6309.57 > 125.89 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 25.12 > 251.19 > 10000.00 > 1584.89 > 10.00 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 501.19 > 3162.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1258.93 > 630.96 > 3981.07 > 1995.26 > 100.00 > 100.00 > 3981.07 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 794.33 > 3162.28 > 2511.89 > 6309.57 > 7943.28 > 79.43 > 3981.07 > 398.11 $$$$ 103905623 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 12 22 2 0 0 0 0 22 23 1 0 0 0 0 9 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 6 26 2 0 0 0 0 26 27 1 0 0 0 0 3 27 2 0 0 0 0 M END > 3757 > 103905623 > 411608 > MDDR > 516 > 1 > C(Oc1ccc(Cc2cncnc2)cc1)c3ccccc3 > 366.41 > 3.13 > 7 > 2 > 105.51 > 0.05 > 3981.07 > 3981.07 > 1584.89 > 3981.07 > 39.81 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 1584.89 > 158.49 > 316.23 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103905624 Marvin 03131108150D 30 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 2 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 22 28 2 0 0 0 0 28 29 1 0 0 0 0 13 30 1 0 0 0 0 M END > 3761 > 103905624 > 398790 > MDDR > 520 > 1 > O=C1C=C(OCc2ccccc2)C=CN1c3ccccc3 > 477.3 > 3.8 > 3 > 1 > 58.64 > 0 > 5011.87 > 6309.57 $$$$ 103905625 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 10 18 2 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 7 19 2 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 21 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 3762 > 103905625 > 11406590 > PubChem > 521 > 1 > O=C1Nc2nc(NC3CCOCC3)ncc2C=C1Oc4ccccc4 > 388.37 > 1.59 > 6 > 1 > 76.58 > 0.01 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 2511.89 > 100.00 > 25.12 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 10000.00 > 6309.57 > 7943.28 > 1995.26 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 3162.28 > 1995.26 > 10000.00 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 6309.57 > 1995.26 > 6309.57 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 1000.00 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 3162.28 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905626 Marvin 03131108150D 34 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 11 22 2 0 0 0 0 15 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 29 34 2 0 0 0 0 M END > 3763 > 103905626 > 24988873 > PubChem > 522 > 1 > O=C(CNc1ncnc2ccccc12)N3CCC(C3)N4CCC(CC4)c5ccccc5 > 498.45 > 4.79 > 5 > 1 > 61.36 > 0 > 6309.57 > 3162.28 $$$$ 103905627 Marvin 03131108150D 29 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 22 27 2 0 0 0 0 20 28 1 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 M CHG 1 17 1 M END > 3764 > 103905627 > MFCD00050314 > ACD > 523 > 1 > C(c1ccccc1)n2cc[nH+]c2 > 397.66 > 9.14 > 0 > 0 > 8.8 > 0.19 > 7943.28 > 1258.93 > 794.33 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1584.89 > 630.96 > 1584.89 $$$$ 103905628 Marvin 03131108150D 30 33 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 18 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 3765 > 103905628 > 9630066 > PubChem > 524 > 1 > O=C(NN=Cc1ccccc1)c2nnn(c3cnon3)c2N4CCCC4 > 411.42 > 2.09 > 9 > 2 > 149.57 > 0.05 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 6.31 > 39.81 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 158.49 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 6309.57 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 794.33 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 > 630.96 $$$$ 103905629 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 8 20 1 0 0 0 0 15 20 1 0 0 0 0 M END > 3766 > 103905629 > 525 > 1 > c1ccc(cc1)c2ccnc3ccnn23 > 263.3 > 2.49 > 4 > 1 > 80 > 0.67 > 3981.07 > 100.00 > 501.19 $$$$ 103905630 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 3 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 3 0 0 0 7 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 5 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 2 28 2 0 0 0 0 M END > 3767 > 103905630 > MFCD09834070 > ACD > 526 > 1 > O=C1N=CN2N=C(Sc3ccccc3)C=CC2=C1c4ccccc4 > 436.26 > 5.34 > 5 > 0 > 45.03 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3981.07 > 2511.89 > 3981.07 > 3162.28 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 6309.57 > 5011.87 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 5011.87 > 5011.87 > 6309.57 > 2511.89 > 1995.26 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 5.01 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 6309.57 > 3162.28 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 5011.87 > 5011.87 > 5011.87 > 3981.07 > 5011.87 > 3162.28 > 3162.28 > 2511.89 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 1995.26 > 3162.28 > 3162.28 > 6309.57 > 7943.28 > 2511.89 > 3162.28 > 6309.57 > 5011.87 > 1995.26 > 398.11 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 1995.26 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 6309.57 > 6309.57 > 2511.89 > 5011.87 > 6309.57 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905631 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 16 23 2 0 0 0 0 23 24 1 0 0 0 0 14 24 2 0 0 0 0 24 25 1 0 0 0 0 11 25 1 0 0 0 0 7 26 2 0 0 0 0 26 27 1 0 0 0 0 4 27 2 0 0 0 0 M CHG 2 1 -1 2 1 M END > 3769 > 103905631 > 528 > 1 > O=C(Nc1ccccc1)N2CCc3[nH]c4ccccc4c3C2 > 405.23 > 4.33 > 3 > 2 > 93.94 > 0.02 > 3981.07 > 1584.89 > 1584.89 > 1000.00 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 2511.89 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3162.28 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 1000.00 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 125.89 > 15848.93 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 2511.89 > 1995.26 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 1000.00 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 1995.26 > 6309.57 > 6309.57 > 1000.00 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3162.28 $$$$ 103905632 Marvin 03131108150D 37 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 18 28 2 0 0 0 0 16 29 2 0 0 0 0 29 30 1 0 0 0 0 13 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 10 37 1 0 0 0 0 31 37 2 0 0 0 0 M END > 3770 > 103905632 > 24771867 > PubChem > 529 > 1 > C1N=C(c2ccccc2)c3ccccc3c4nc(Nc5ccccc5)ncc14 > 518.92 > 5.32 > 8 > 2 > 105.93 > 0.17 > 3981.07 > 3162.28 > 1584.89 > 6309.57 > 3162.28 > 1995.26 > 5011.87 > 3162.28 > 3162.28 > 2511.89 > 316.23 > 794.33 > 2511.89 > 1000.00 > 3981.07 > 5011.87 > 3162.28 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 316.23 > 316.23 > 1000.00 > 794.33 > 398.11 > 1995.26 > 3981.07 > 5011.87 > 5011.87 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 1584.89 > 1000.00 > 398.11 > 5011.87 > 1000.00 > 1000.00 > 6309.57 > 1258.93 > 630.96 > 6309.57 > 2511.89 > 2511.89 > 125.89 > 398.11 > 6309.57 > 794.33 > 3.16 > 0.50 > 7943.28 > 3162.28 > 1258.93 > 3162.28 > 2511.89 > 1584.89 > 7943.28 > 39.81 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 199.53 > 1258.93 > 199.53 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 10000.00 > 6309.57 > 1584.89 > 158.49 > 7943.28 > 39.81 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 100.00 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 316.23 > 3981.07 > 1584.89 > 1584.89 > 7943.28 > 1995.26 > 6309.57 > 7943.28 > 1995.26 > 7943.28 > 10000.00 > 5011.87 > 100.00 > 6309.57 > 10000.00 > 100.00 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 31.62 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 1995.26 > 630.96 > 2511.89 > 6309.57 > 6309.57 > 501.19 > 794.33 > 3981.07 $$$$ 103905633 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 14 25 2 0 0 0 0 18 25 1 0 0 0 0 M END > 3772 > 103905633 > 531 > 1 > C(Cc1cccc2ncncc12)c3ccccc3 > 336.43 > 4.7 > 5 > 2 > 87.05 > 0 > 1584.89 > 10000.00 > 5011.87 > 3162.28 > 5011.87 > 3162.28 > 2511.89 > 3981.07 $$$$ 103905634 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 8 17 2 0 0 0 0 17 18 1 0 0 0 0 5 18 2 0 0 0 0 M END > 3773 > 103905634 > 45268640 > PubChem > 532 > 1 > O=C1Nc2ccccc2N3CCCC13 > 245.32 > 1.47 > 3 > 1 > 35.58 > 0 > 1584.89 > 3162.28 $$$$ 103905635 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 12 19 2 0 0 0 0 19 20 1 0 0 0 0 8 20 2 0 0 0 0 20 21 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 3 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 3774 > 103905635 > 17754396 > PubChem > 533 > 1 > c1ccc2c(c1)ncc3cnc4ccccc4c23 > 334.37 > 2.61 > 6 > 2 > 96.28 > 0.05 > 3981.07 > 1584.89 > 3981.07 > 2511.89 > 3981.07 > 3981.07 > 1995.26 > 2511.89 > 3981.07 > 3162.28 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 63.10 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 2511.89 > 6309.57 > 3162.28 > 1258.93 > 158.49 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 501.19 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 100000.00 > 3981.07 > 5011.87 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 > 3981.07 $$$$ 103905636 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 4 20 2 0 0 0 0 8 20 1 0 0 0 0 M END > 3777 > 103905636 > 15986273 > PubChem > 536 > 1 > O=C1Nc2ccccc2Nc3nnccc13 > 289.68 > 1.13 > 5 > 3 > 110 > 0.1 > 7943.28 > 2511.89 > 1000.00 > 1258.93 > 3162.28 > 398.11 > 2511.89 > 794.33 > 25.12 > 100.00 > 1000.00 > 1584.89 > 1584.89 > 1995.26 > 2511.89 > 5011.87 > 3162.28 > 3981.07 > 10000.00 > 794.33 > 5011.87 > 5011.87 > 2511.89 > 2511.89 > 7943.28 > 10000.00 > 7943.28 > 1000.00 > 316.23 > 3162.28 > 1584.89 > 7943.28 > 398.11 > 6309.57 > 7943.28 > 10000.00 > 5011.87 > 1995.26 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 7943.28 > 7943.28 > 6309.57 > 2511.89 > 1584.89 > 3162.28 > 10000.00 > 630.96 > 1995.26 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 5011.87 > 1584.89 > 1995.26 > 7943.28 > 10000.00 > 630.96 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 6309.57 > 3162.28 > 1000.00 > 630.96 $$$$ 103905637 Marvin 03131108150D 29 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 23 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 3779 > 103905637 > 538 > 1 > N(c1ccccc1)c2nc(c3ccccc3)c4cc[nH]c4n2 > 397.35 > 4.53 > 3 > 1 > 77.04 > 0 > 7943.28 > 3162.28 > 1995.26 > 1258.93 > 3162.28 $$$$ 103905638 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 12 28 1 0 0 0 0 22 28 2 0 0 0 0 M END > 3781 > 103905638 > MFCD02068923 > ACD > 540 > 1 > C1CN(CCN1)C2Cc3ccccc3Sc4ccccc24 > 419.94 > 4.05 > 4 > 1 > 49.57 > 0 > 1584.89 > 1584.89 $$$$ 103905639 Marvin 03131108150D 17 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 3 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 3 0 0 0 9 10 1 0 0 0 0 10 11 2 3 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 3 0 0 0 5 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 3782 > 103905639 > 2827827 > PubChem > 541 > 1 > O=C1C=CN=C2C=CC=CN12 > 233.27 > -0.23 > 4 > 1 > 56.14 > 1 > 199.53 > 50.12 > 19.95 > 31.62 > 79.43 > 125.89 > 125.89 > 100.00 > 25.12 > 15.85 > 63.10 > 79.43 > 63.10 > 251.19 > 79.43 > 398.11 > 79.43 > 251.19 > 50.12 > 79.43 > 199.53 > 501.19 > 316.23 > 100.00 > 100.00 > 19.95 > 100.00 > 125.89 > 79.43 > 158.49 > 199.53 > 125.89 > 79.43 > 100.00 > 31.62 > 100.00 > 316.23 > 79.43 > 158.49 > 50.12 > 63.10 > 79.43 > 50.12 > 79.43 > 199.53 > 125.89 > 199.53 > 158.49 > 50.12 > 158.49 > 125.89 > 79.43 > 39.81 > 398.11 > 125.89 > 39.81 > 7.94 > 7.94 > 100.00 > 158.49 > 50.12 > 39.81 > 39.81 > 79.43 > 63.10 > 125.89 $$$$ 103905640 Marvin 03131108150D 32 35 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 3 0 0 0 0 10 23 2 0 0 0 0 23 24 1 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 25 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > 3785 > 103905640 > 305197 > MDDR > 544 > 1 > C(CNc1ncc(c2ncc[nH]2)c(n1)c3ccccc3)Nc4ccccn4 > 465.34 > 3.53 > 7 > 3 > 115.2 > 0.02 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 10.00 > 3.98 > 1258.93 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 3981.07 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 3162.28 > 3981.07 > 1584.89 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1584.89 > 7943.28 > 1584.89 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 1584.89 > 3981.07 > 3162.28 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3162.28 > 5011.87 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 1258.93 > 10000.00 > 630.96 $$$$ 103905641 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 9 26 1 0 0 0 0 19 26 2 0 0 0 0 M END > 3786 > 103905641 > 545 > 1 > O=C1c2ccccc2N(c3ccccc3)c4ncncc14 > 367.79 > 3.97 > 7 > 3 > 118.36 > 0.19 > 7943.28 > 158.49 > 1258.93 > 630.96 > 1000.00 > 125.89 > 630.96 > 1995.26 > 1995.26 > 1000.00 > 1584.89 > 1258.93 > 630.96 > 794.33 > 1995.26 > 398.11 > 794.33 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 794.33 > 10000.00 > 1258.93 > 2511.89 > 7943.28 > 1258.93 > 1000.00 > 3162.28 > 100000.00 > 1584.89 > 7943.28 > 1258.93 > 7943.28 > 7943.28 > 10000.00 > 2511.89 > 6309.57 > 316.23 > 1584.89 > 1258.93 > 1258.93 > 1584.89 > 1995.26 > 1000.00 > 5011.87 > 1995.26 > 3162.28 > 251.19 > 5011.87 > 1258.93 > 794.33 > 10000.00 > 1584.89 > 7943.28 > 3162.28 > 1000.00 > 6309.57 > 2511.89 > 1258.93 > 5011.87 > 630.96 > 6309.57 > 7943.28 > 10000.00 > 3162.28 > 7943.28 > 100.00 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 100.00 > 1584.89 > 1258.93 > 3162.28 > 3162.28 > 1258.93 $$$$ 103905642 Marvin 03131108150D 31 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 2 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 20 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 18 31 1 0 0 0 0 14 31 2 0 0 0 0 M END > 3790 > 103905642 > 334209 > MDDR > 549 > 1 > N(c1ccc2c[nH]nc2c1)c3ccnc(Nc4ccccc4)n3 > 437.52 > 2.47 > 7 > 2 > 119.02 > 0.21 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 19.95 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 158.49 > 15.85 > 3162.28 > 1995.26 > 3981.07 > 3981.07 > 3981.07 > 1995.26 > 3162.28 > 2511.89 > 5011.87 > 3.16 > 501.19 > 1258.93 > 2511.89 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 316.23 > 3981.07 > 501.19 > 1995.26 > 3981.07 > 398.11 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 630.96 > 3.98 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 5011.87 > 79.43 > 3981.07 > 3981.07 > 1258.93 > 630.96 > 794.33 > 3162.28 > 3162.28 > 2511.89 > 1584.89 > 1584.89 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 316.23 > 3162.28 > 3981.07 $$$$ 103905643 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 6 21 1 0 0 0 0 16 21 2 0 0 0 0 M END > 3792 > 103905643 > MFCD00082459 > ACD > 551 > 1 > C=C1c2ccccc2CCc3ccccc13 > 277.4 > 4.62 > 1 > 0 > 3.24 > 0 > 1258.93 > 3162.28 $$$$ 103905644 Marvin 03131108150D 27 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 8 27 1 0 0 0 0 22 27 2 0 0 0 0 M END > 3793 > 103905644 > 552 > 1 > C1CCC(CC1)n2cncc2c3c[nH]c4ccccc34 > 365.47 > 5.45 > 3 > 0 > 49.05 > 0.02 > 7943.28 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 10000.00 > 10000.00 > 7943.28 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 5011.87 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 7943.28 > 10000.00 $$$$ 103905645 Marvin 03131108150D 16 18 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 2 16 1 0 0 0 0 11 16 2 0 0 0 0 M END > 3796 > 103905645 > MFCD01111455 > ACD > 555 > 1 > O=C1Nc2ccccc2c3[nH]ncc13 > 213.24 > 1.53 > 2 > 1 > 48.99 > 0.67 > 630.96 > 50.12 > 1000.00 $$$$ 103905646 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 14 18 1 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 6 25 1 0 0 0 0 2 25 2 0 0 0 0 M END > 3798 > 103905646 > MFCD02577502 > ACD > 557 > 1 > C1CN(CCO1)c2nc(Nc3ccccc3)nc(n2)n4cccn4 > 357.8 > 2.54 > 7 > 1 > 80.99 > 0 > 3162.28 > 3162.28 > 2511.89 $$$$ 103905647 Marvin 03131108150D 27 30 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 3 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 20 27 2 0 0 0 0 M END > 3799 > 103905647 > 381919 > MDDR > 558 > 1 > C1CCC(CC1)Nc2cc(Nc3ccccc3)n4nccc4n2 > 388.87 > 3.76 > 5 > 3 > 80.27 > 0 > 7943.28 > 3981.07 > 7943.28 > 3981.07 > 1995.26 > 10000.00 $$$$ 103905648 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 30 1 0 0 0 0 24 31 2 0 0 0 0 31 32 1 0 0 0 0 21 32 2 0 0 0 0 19 33 1 0 0 0 0 8 33 2 0 0 0 0 M END > 3803 > 103905648 > 330736 > MDDR > 562 > 1 > O=C(Nc1ccc(Sc2nc(Nc3ccn[nH]3)cc(n2)N4CCNCC4)cc1)C5CC5 > 464.59 > 3.53 > 8 > 3 > 102.07 > 0.21 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 794.33 > 1258.93 > 398.11 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 251.19 > 5011.87 > 316.23 > 125.89 > 794.33 > 630.96 > 501.19 > 1258.93 > 1995.26 > 3162.28 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 794.33 > 3981.07 > 316.23 > 316.23 > 630.96 > 3981.07 > 501.19 > 398.11 > 6309.57 > 2511.89 > 3981.07 > 3981.07 > 1995.26 > 3162.28 > 6309.57 > 12.59 > 3981.07 > 3981.07 > 5.01 > 3.16 > 79.43 > 1995.26 > 1258.93 > 3162.28 > 794.33 > 199.53 > 63.10 > 7943.28 > 25.12 > 7943.28 > 7943.28 > 10000.00 > 1000.00 > 7943.28 > 1584.89 > 1584.89 > 630.96 > 5011.87 > 1584.89 > 199.53 > 3162.28 > 398.11 > 3981.07 > 6309.57 > 2511.89 > 1995.26 > 3981.07 > 1000.00 > 39.81 > 158.49 > 1000.00 > 2511.89 > 31.62 > 7943.28 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 7943.28 > 2511.89 > 6309.57 > 7943.28 > 3162.28 > 7943.28 > 2511.89 > 7943.28 > 6309.57 > 10000.00 > 6309.57 > 2511.89 > 5011.87 > 5011.87 > 7943.28 > 7943.28 > 5011.87 > 1995.26 > 3162.28 > 158.49 > 1584.89 > 1584.89 > 7943.28 > 6309.57 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 7943.28 > 158.49 > 10000.00 > 501.19 > 7943.28 > 7943.28 > 10000.00 > 630.96 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 199.53 > 3981.07 > 1584.89 > 251.19 > 1000.00 > 7943.28 > 1584.89 > 3162.28 > 3981.07 > 1584.89 > 2511.89 > 1584.89 > 2511.89 > 3981.07 > 3162.28 > 15.85 > 3981.07 > 1258.93 $$$$ 103905649 Marvin 03131108150D 28 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 17 24 2 0 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 11 26 2 0 0 0 0 26 27 1 0 0 0 0 9 28 1 0 0 0 0 2 28 1 0 0 0 0 5 28 2 0 0 0 0 M END > 3805 > 103905649 > 11524200 > PubChem > 564 > 1 > N(c1ccc(Oc2ccnc3[nH]ccc23)cc1)c4ccncn4 > 402.79 > 4.59 > 6 > 3 > 101.74 > 0.2 > 3981.07 > 199.53 > 1584.89 > 794.33 > 1995.26 > 2511.89 > 3162.28 > 3162.28 > 1000.00 > 1258.93 > 3162.28 > 2511.89 > 1584.89 > 3162.28 > 3981.07 > 3162.28 > 1584.89 > 1995.26 > 3162.28 > 2511.89 > 3981.07 > 2511.89 > 5011.87 > 2511.89 > 2511.89 > 2511.89 > 3981.07 > 1584.89 > 1995.26 > 3981.07 > 3981.07 > 3981.07 > 3981.07 > 10000.00 > 1584.89 > 2511.89 > 1995.26 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 125.89 > 3162.28 > 2511.89 > 794.33 > 6309.57 > 2511.89 > 1258.93 > 199.53 > 1584.89 > 3981.07 > 3162.28 > 2511.89 > 125.89 > 2511.89 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 1000.00 > 1000.00 > 501.19 > 7943.28 > 1995.26 > 316.23 > 1584.89 > 316.23 > 1584.89 > 1995.26 > 251.19 > 2511.89 > 1000.00 > 398.11 > 501.19 > 251.19 > 5011.87 > 3981.07 > 3162.28 > 79.43 > 199.53 > 398.11 > 1584.89 > 6309.57 > 2511.89 > 6309.57 > 3162.28 > 316.23 > 199.53 > 7943.28 > 501.19 > 10000.00 > 6309.57 > 1995.26 > 5011.87 > 398.11 > 630.96 > 7943.28 > 1995.26 > 79.43 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 79.43 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 2511.89 > 10000.00 > 398.11 > 501.19 > 3162.28 > 1995.26 > 10000.00 > 7943.28 > 3162.28 > 2511.89 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 39.81 > 316.23 > 1584.89 > 398.11 > 199.53 > 1258.93 > 7943.28 > 1584.89 > 3981.07 > 3981.07 > 2511.89 > 7943.28 > 6309.57 > 630.96 > 3981.07 > 3981.07 $$$$ 103905650 Marvin 03131108150D 23 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 4 18 1 0 0 0 0 18 19 2 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 3806 > 103905650 > 9839880 > PubChem > 565 > 1 > O=C1C=C(Nc2ccncc2)C1=O > 315.37 > 0.75 > 5 > 1 > 79.37 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 39.81 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 3162.28 > 5011.87 > 1995.26 > 1584.89 > 1584.89 > 6309.57 > 2511.89 > 10000.00 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 5011.87 > 6309.57 > 7943.28 > 10000.00 > 398.11 > 1584.89 > 1258.93 > 158.49 > 6309.57 > 5011.87 > 3981.07 > 10000.00 > 1995.26 > 1584.89 > 3162.28 > 1584.89 > 5011.87 > 1995.26 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 1000.00 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 39.81 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 794.33 > 630.96 > 7943.28 > 1000.00 > 794.33 > 1000.00 > 630.96 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 501.19 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 1995.26 > 158.49 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 1584.89 > 1995.26 > 3981.07 > 1995.26 > 2511.89 > 1584.89 > 7943.28 > 1000.00 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905651 Marvin 03131108150D 14 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 14 1 0 0 0 0 6 14 2 0 0 0 0 M END > 3807 > 103905651 > 566 > 1 > c1cc2cn[nH]c2s1 > 210.26 > 4.90E-02 > 3 > 2 > 86.93 > 0.02 > 19952.62 > 31622.78 > 79432.82 > 39810.72 > 63095.73 > 398.11 > 63095.73 > 7943.28 > 6309.57 > 50118.72 > 3981.07 > 25118.86 > 19952.62 > 15848.93 > 15848.93 > 50118.72 > 79432.82 > 10000.00 > 39810.72 > 100000.00 > 50118.72 > 79432.82 > 100000.00 > 39810.72 > 50118.72 > 63095.73 > 12589.25 > 12589.25 > 63095.73 > 1000.00 > 31622.78 > 15848.93 > 79432.82 > 39810.72 > 50118.72 > 79432.82 > 79432.82 > 100000.00 > 50118.72 > 79432.82 > 19952.62 > 15848.93 > 19952.62 > 12589.25 > 15848.93 > 25118.86 > 19952.62 > 12589.25 > 100000.00 > 7943.28 > 25118.86 $$$$ 103905652 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 2 11 1 0 0 0 0 5 11 1 0 0 0 0 M END > 3808 > 103905652 > 567 > 1 > c1cn2cnnc2cn1 > 169.57 > 0.12 > 4 > 1 > 69.09 > 0.02 > 31622.78 > 63095.73 > 1584.89 > 31622.78 > 79432.82 > 12589.25 > 6309.57 > 1584.89 > 3162.28 > 39810.72 > 25118.86 > 63095.73 > 7943.28 > 19952.62 > 31622.78 > 19952.62 > 31622.78 > 19952.62 > 31622.78 > 1995.26 > 50118.72 > 79432.82 > 50118.72 > 25118.86 > 63095.73 > 2511.89 > 63095.73 > 50118.72 > 19952.62 > 50118.72 > 31622.78 > 25118.86 > 12589.25 > 25118.86 > 10000.00 > 50118.72 > 31622.78 > 63095.73 > 7943.28 > 501.19 > 39810.72 > 100000.00 > 31622.78 > 100000.00 > 19952.62 > 25118.86 > 39810.72 > 12589.25 $$$$ 103905653 Marvin 03131108150D 20 22 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 3810 > 103905653 > 202966 > MDDR > 569 > 1 > C1COC(C1)n2ncc3cncnc23 > 393.14 > -0.65 > 8 > 4 > 139.54 > 0.03 > 7943.28 > 794.33 > 2511.89 > 3162.28 > 1000.00 > 398.11 > 5011.87 > 398.11 > 1000.00 > 794.33 > 7943.28 > 6309.57 > 1995.26 > 1584.89 > 1584.89 > 2511.89 > 6309.57 > 10000.00 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1000.00 > 5011.87 > 10000.00 > 1584.89 > 7943.28 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 7943.28 > 6309.57 > 1584.89 > 10000.00 > 1995.26 > 31.62 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7943.28 > 10000.00 > 6309.57 > 1000.00 > 794.33 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 10000.00 > 1258.93 > 3162.28 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 3162.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 1995.26 > 3162.28 > 1995.26 > 3981.07 > 1584.89 > 1584.89 > 6309.57 > 6309.57 > 1258.93 > 3981.07 > 10000.00 > 7943.28 > 10000.00 > 5011.87 > 2511.89 > 6309.57 > 10000.00 > 1584.89 > 2511.89 > 7943.28 > 1000.00 > 7943.28 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1995.26 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3981.07 > 1258.93 > 1258.93 > 7943.28 > 630.96 $$$$ 103905654 Marvin 03131108150D 15 16 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 6 11 2 0 0 0 0 5 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 3 0 0 0 0 M END > 3811 > 103905654 > 570 > 1 > c1ccc(cc1)c2cncnn2 > 196.21 > 1.79 > 4 > 0 > 62.46 > 0 > 63095.73 > 63095.73 > 63095.73 > 79432.82 > 79432.82 > 39810.72 > 79432.82 > 100000.00 > 31622.78 > 39810.72 > 19952.62 > 79432.82 > 79432.82 > 50118.72 > 63095.73 > 79432.82 > 39810.72 > 79432.82 > 79432.82 > 100000.00 > 63095.73 > 79432.82 > 79432.82 > 79432.82 > 100000.00 > 100000.00 $$$$ 103905655 Marvin 03131108150D 25 28 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 4 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 11 17 2 0 0 0 0 17 18 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 M END > 3814 > 103905655 > 573 > 1 > N1C(c2ccccc2)c3ccccc3c4ccccc14 > 331.41 > 3.34 > 4 > 3 > 75.5 > 0.06 > 3981.07 > 3981.07 > 1995.26 > 3981.07 > 5011.87 > 794.33 > 2511.89 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 1995.26 > 1995.26 > 3162.28 > 3981.07 > 5011.87 > 1995.26 > 5011.87 > 1258.93 > 6309.57 > 3981.07 > 1995.26 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 398.11 > 2511.89 > 6309.57 > 3981.07 > 3981.07 > 3981.07 $$$$ 103905656 Marvin 03131108150D 31 35 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 19 27 1 0 0 0 0 22 27 2 0 0 0 0 17 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 13 31 1 0 0 0 0 16 31 2 0 0 0 0 M END > 3817 > 103905656 > 16720766 > PubChem > 576 > 1 > C1CCC(C1)n2ccc3c(NC4CCc5ccccc45)ncnc23 > 443.52 > 1.54 > 7 > 3 > 132.35 > 0 > 3162.28 > 2511.89 $$$$ 103905657 Marvin 03131108150D 27 29 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 9 24 2 0 0 0 0 24 25 1 0 0 0 0 7 26 2 0 0 0 0 26 27 1 0 0 0 0 5 27 1 0 0 0 0 M END > 3819 > 103905657 > 578 > 1 > C(Nc1nccc(Nc2cc[nH]n2)n1)c3ccccn3 > 391.83 > 3.18 > 7 > 3 > 100.64 > 0.4 > 316.23 > 3981.07 > 501.19 > 2511.89 > 2511.89 > 1000.00 > 5011.87 > 1995.26 > 2511.89 > 25.12 > 1584.89 > 316.23 > 398.11 > 3981.07 > 3981.07 > 3981.07 > 1258.93 > 3162.28 > 100.00 > 1995.26 > 501.19 > 398.11 > 1000.00 > 31.62 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 199.53 > 3.98 > 1.00 > 1.58 > 5011.87 > 2511.89 > 6309.57 > 158.49 > 1258.93 > 3981.07 > 501.19 > 3162.28 > 31.62 > 39.81 > 1995.26 > 3981.07 > 630.96 > 2511.89 > 3162.28 > 3162.28 > 501.19 > 2511.89 > 125.89 > 1000.00 > 158.49 > 316.23 > 50.12 > 25.12 > 1584.89 $$$$ 103905658 Marvin 03131108150D 25 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 13 23 1 0 0 0 0 10 23 1 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 5 25 2 0 0 0 0 M END > 3820 > 103905658 > 306651 > MDDR > 579 > 1 > O=C(Nc1ncc(SCc2occn2)s1)C3CCNCC3 > 380.53 > 2.07 > 5 > 2 > 80.05 > 0.13 > 125.89 > 199.53 > 10.00 > 3162.28 > 3162.28 > 1584.89 > 3981.07 > 5011.87 > 1584.89 > 251.19 > 3981.07 > 3981.07 > 2511.89 > 6309.57 > 3981.07 > 125.89 > 251.19 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 5011.87 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1995.26 > 1584.89 > 2511.89 > 2511.89 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 794.33 > 3162.28 > 3162.28 > 398.11 > 2511.89 > 6309.57 > 3162.28 > 3162.28 > 3981.07 > 6309.57 > 2511.89 > 3162.28 > 5011.87 > 5011.87 > 158.49 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 5011.87 > 50.12 > 3162.28 > 3981.07 > 3981.07 $$$$ 103905659 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 10 16 2 0 0 0 0 16 17 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > 3822 > 103905659 > 581 > 1 > O=C1NC(=O)c2cccnc2N1C3CC3 > 289.29 > -2.00E-03 > 5 > 2 > 122.62 > 0.17 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 794.33 $$$$ 103905660 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 7 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 1 0 0 0 0 26 32 1 0 0 0 0 4 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > 3823 > 103905660 > 345543 > MDDR > 582 > 2 > O=C1C=Cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N1C5CCCC5 > 447.53 > 2.16 > 8 > 2 > 103.35 > 0.16 > 5011.87 > 3981.07 > 398.11 > 2511.89 > 316.23 > 2511.89 > 3981.07 > 125.89 > 794.33 > 100.00 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 2511.89 > 1995.26 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1995.26 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 1995.26 > 3981.07 > 2511.89 > 1258.93 > 3981.07 > 1584.89 > 3981.07 > 3162.28 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 3981.07 > 2511.89 > 1995.26 > 6309.57 > 1000.00 > 1258.93 > 398.11 > 2511.89 > 2511.89 > 6309.57 > 2511.89 > 3981.07 > 794.33 > 3981.07 > 1584.89 > 501.19 > 3162.28 > 3162.28 > 19.95 > 2511.89 > 125.89 > 5011.87 > 1584.89 > 1584.89 > 6309.57 > 2511.89 > 3981.07 > 316.23 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905661 Marvin 03131108150D 33 37 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 3 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 1 0 0 0 0 10 24 2 0 0 0 0 24 25 1 0 0 0 0 7 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 27 31 1 0 0 0 0 26 32 1 0 0 0 0 4 32 1 0 0 0 0 32 33 2 0 0 0 0 M END > 3824 > 103905661 > 345543 > MDDR > 582 > 2 > O=C1C=Cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2N1C5CCCC5 > 447.53 > 2.16 > 8 > 2 > 103.35 > 0.83 > 125.89 > 100.00 > 19.95 > 125.89 > 3162.28 > 316.23 $$$$ 103905662 Marvin 03131108150D 26 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 13 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 2 0 0 0 0 M END > 3825 > 103905662 > MFCD00372513 > ACD > 583 > 1 > O=C(Nc1nc[nH]n1)c2ccc3c(ccn3Cc4ccccc4)c2 > 345.4 > 3.61 > 3 > 2 > 75.59 > 0.08 > 7943.28 > 2511.89 > 1258.93 > 6309.57 > 5011.87 > 2511.89 > 1584.89 > 630.96 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 10000.00 > 251.19 > 794.33 > 7943.28 > 6309.57 > 3981.07 > 3162.28 > 1584.89 > 7943.28 > 3981.07 > 1258.93 > 7943.28 > 6309.57 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 125.89 > 10000.00 > 6309.57 > 7943.28 > 1584.89 > 7943.28 > 398.11 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 125.89 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 3981.07 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 3162.28 > 10000.00 $$$$ 103905663 Marvin 03131108150D 12 13 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 3 0 0 0 10 11 1 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 2 12 2 0 0 0 0 M END > 3826 > 103905663 > MFCD00089490 > ACD > 584 > 1 > O=C1NC=Nc2ccccc12 > 160.17 > 1.24 > 2 > 1 > 41.46 > 0 > 15848.93 > 7943.28 > 5011.87 $$$$ 103905664 Marvin 03131108150D 27 29 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 15 20 2 0 0 0 0 20 21 1 0 0 0 0 12 21 2 0 0 0 0 21 22 1 0 0 0 0 8 22 1 0 0 0 0 22 23 1 0 0 0 0 6 23 2 0 0 0 0 23 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > 3827 > 103905664 > 23295827 > PubChem > 585 > 1 > O=C1Nc2ccccc2n3ccnc13 > 373.32 > 0.65 > 7 > 2 > 148.13 > 0.05 > 3981.07 > 1995.26 > 1000.00 > 3981.07 > 3981.07 > 3981.07 > 794.33 > 1000.00 > 3981.07 > 1995.26 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 2511.89 > 1584.89 > 5011.87 > 6309.57 > 2511.89 > 1995.26 > 398.11 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 1995.26 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 1258.93 > 6309.57 > 2511.89 > 1995.26 > 1584.89 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 1995.26 > 251.19 > 2511.89 > 6309.57 > 6309.57 > 3981.07 > 1258.93 > 3981.07 > 2511.89 $$$$ 103905665 Marvin 03131108150D 28 30 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 15 21 2 0 0 0 0 21 22 1 0 0 0 0 7 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 3828 > 103905665 > 586 > 1 > O=C(NN=Cc1ccccc1)c2cnnn2c3cnon3 > 388.34 > 0.39 > 10 > 4 > 186.79 > 0.24 > 7943.28 > 2511.89 > 158.49 > 3981.07 > 5011.87 > 398.11 > 2511.89 > 794.33 > 100.00 > 398.11 > 1000.00 > 1584.89 > 794.33 > 3162.28 > 2511.89 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1995.26 > 199.53 > 2511.89 > 19.95 > 501.19 > 100.00 > 1995.26 > 100.00 > 3162.28 > 1584.89 > 7943.28 > 1000.00 > 158.49 > 501.19 > 630.96 > 5011.87 > 1584.89 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1584.89 > 630.96 > 6309.57 > 398.11 > 5011.87 > 1584.89 > 7943.28 > 3162.28 > 1995.26 > 398.11 > 10000.00 > 7943.28 > 1584.89 > 158.49 > 316.23 > 1584.89 > 316.23 > 2511.89 > 7943.28 > 1584.89 > 1995.26 > 2511.89 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 6309.57 > 7943.28 > 3162.28 > 6309.57 > 1584.89 > 501.19 > 1258.93 > 1584.89 > 12589.25 > 6309.57 > 630.96 $$$$ 103905666 Marvin 03131108150D 28 32 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 20 25 2 0 0 0 0 25 26 1 0 0 0 0 17 26 2 0 0 0 0 15 27 1 0 0 0 0 12 27 2 0 0 0 0 27 28 1 0 0 0 0 9 28 2 0 0 0 0 M END > 3829 > 103905666 > 17754438 > PubChem > 587 > 1 > C(c1ccc2ncccc2c1)n3nnc4ncc(nc34)c5cn[nH]c5 > 372.38 > 1.56 > 7 > 1 > 107.43 > 0.02 > 3981.07 > 3981.07 > 1584.89 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 2511.89 > 0.63 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905667 Marvin 03131108150D 18 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M END > 3832 > 103905667 > 590 > 1 > c1ccc2sncc2c1 > 265.29 > 1.1 > 5 > 2 > 82.53 > 0.07 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 199.53 > 6309.57 > 5011.87 > 398.11 > 2511.89 > 794.33 > 2511.89 > 398.11 > 1000.00 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 10000.00 > 6309.57 > 7943.28 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 501.19 > 3981.07 > 6309.57 > 10000.00 > 1584.89 > 1584.89 > 1258.93 > 10000.00 > 3162.28 > 501.19 > 1258.93 > 10000.00 > 1995.26 > 2511.89 > 3162.28 > 1584.89 > 7943.28 > 199.53 > 2511.89 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 5011.87 > 10000.00 > 6309.57 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 6309.57 > 6309.57 > 6309.57 > 7943.28 > 39.81 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 251.19 > 5011.87 > 7943.28 > 10000.00 > 1995.26 > 6309.57 > 5011.87 > 398.11 > 1584.89 > 1584.89 > 7943.28 > 501.19 > 6309.57 > 7943.28 > 630.96 > 7943.28 > 10000.00 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 1000.00 > 7943.28 > 3981.07 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 1995.26 > 1584.89 > 1584.89 > 1000.00 > 3981.07 > 1995.26 > 6309.57 > 1584.89 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 3162.28 > 3981.07 > 5011.87 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905668 Marvin 03131108150D 20 22 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 4 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > 3833 > 103905668 > 591 > 1 > o1cccc1c2cn3ccccc3n2 > 272.22 > 0.93 > 4 > 1 > 119.35 > 0.76 > 630.96 > 125.89 > 39.81 > 50.12 > 199.53 > 1258.93 > 125.89 > 251.19 > 31.62 > 79.43 > 398.11 > 199.53 > 2511.89 > 1995.26 > 158.49 > 1000.00 > 398.11 > 2511.89 > 125.89 > 1258.93 > 794.33 > 2511.89 > 6309.57 > 158.49 > 125.89 > 79.43 > 1584.89 > 1000.00 > 251.19 > 398.11 > 3162.28 > 1584.89 > 398.11 > 501.19 > 63.10 > 199.53 > 3981.07 > 398.11 > 794.33 > 199.53 > 1000.00 > 630.96 > 158.49 > 501.19 > 398.11 > 251.19 > 630.96 > 316.23 > 316.23 > 1000.00 > 630.96 > 251.19 > 125.89 > 1258.93 > 501.19 > 100.00 > 19.95 > 50.12 > 630.96 > 398.11 > 501.19 > 199.53 > 125.89 > 398.11 > 251.19 > 199.53 $$$$ 103905669 Marvin 03131108150D 25 28 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 13 18 1 0 0 0 0 10 19 1 0 0 0 0 3 19 1 0 0 0 0 6 19 2 0 0 0 0 4 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 3834 > 103905669 > 16095343 > PubChem > 592 > 1 > O=C(N1CCCC1)c2cncc3nc([nH]c23)c4cnon4 > 342.36 > -0.81 > 7 > 2 > 141.98 > 0.24 > 2511.89 > 3981.07 > 1584.89 > 1000.00 > 2511.89 > 3981.07 > 79.43 > 100.00 > 31.62 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 398.11 > 501.19 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 1995.26 > 6309.57 > 630.96 > 2511.89 > 2511.89 > 3981.07 > 2511.89 > 3162.28 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 19.95 > 3162.28 > 3.16 > 630.96 > 100.00 > 19.95 > 6309.57 > 3162.28 > 0.79 > 39.81 > 1584.89 > 6309.57 > 3162.28 > 3162.28 > 63.10 > 2511.89 > 0.63 > 1995.26 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 7943.28 > 3162.28 > 3981.07 > 3981.07 $$$$ 103905670 Marvin 03131108150D 29 31 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 17 27 1 0 0 0 0 21 27 2 0 0 0 0 15 28 2 0 0 0 0 11 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 3835 > 103905670 > MFCD09260778 > ACD > 593 > 1 > O=C1Nc2ccccc2C1=Cc3ccc[nH]3 > 398.47 > 3 > 3 > 3 > 77.23 > 0.36 > 19.95 > 3981.07 > 1584.89 > 1258.93 > 2511.89 > 2.51 > 3162.28 > 199.53 > 1995.26 > 1995.26 > 1584.89 > 1258.93 > 1.58 > 251.19 > 3981.07 > 6309.57 > 2511.89 > 630.96 > 2511.89 > 1995.26 > 3981.07 > 12.59 > 31.62 > 2511.89 > 1584.89 > 2511.89 > 39.81 > 50.12 > 1584.89 > 31.62 > 3981.07 > 3981.07 > 3981.07 > 25.12 > 2511.89 > 794.33 > 1000.00 > 794.33 > 3162.28 > 794.33 > 1.00 > 6309.57 > 63.10 > 1995.26 > 1584.89 > 2511.89 > 3162.28 > 316.23 > 2.51 > 2511.89 > 1258.93 > 630.96 > 630.96 > 3981.07 > 3162.28 > 1000.00 > 1000.00 > 2511.89 > 100000.00 > 25.12 > 7943.28 > 316.23 > 1584.89 > 5011.87 > 7943.28 > 6309.57 > 199.53 > 7943.28 > 1995.26 > 1584.89 > 398.11 > 3162.28 > 1584.89 > 2511.89 > 1258.93 > 199.53 > 3162.28 > 1000.00 > 316.23 > 630.96 > 3162.28 > 199.53 > 5011.87 > 1258.93 > 2511.89 > 316.23 > 100.00 > 63.10 > 1258.93 > 25.12 > 39.81 > 10000.00 > 1258.93 > 7943.28 > 31.62 > 1000.00 > 630.96 > 501.19 > 251.19 > 125.89 > 1000.00 > 7943.28 > 79.43 > 10000.00 > 6309.57 > 1000.00 > 15.85 > 2511.89 > 5011.87 > 6309.57 > 398.11 > 398.11 > 398.11 > 630.96 > 794.33 > 630.96 > 199.53 > 7943.28 > 5011.87 > 1000.00 > 1584.89 > 158.49 > 7943.28 > 10000.00 > 5011.87 > 125.89 > 15.85 > 10000.00 > 63.10 > 79.43 > 1258.93 > 100.00 > 3981.07 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1584.89 > 1995.26 > 1584.89 > 1584.89 > 15.85 > 3981.07 > 125.89 > 25.12 > 79.43 > 199.53 > 7943.28 > 125.89 > 1584.89 > 3162.28 > 3981.07 > 63.10 > 1584.89 > 3981.07 > 1995.26 > 158.49 > 3162.28 > 316.23 > 3162.28 > 3981.07 $$$$ 103905671 Marvin 03131108150D 17 19 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 3 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 3836 > 103905671 > 594 > 1 > C(=Cc1ccc2nccn2n1)c3ccccc3 > 221.26 > 2.52 > 2 > 0 > 30.19 > 0 > 12589.25 > 63095.73 > 100000.00 > 79432.82 > 100000.00 > 3981.07 > 7943.28 > 100000.00 > 79432.82 > 5011.87 > 100000.00 > 63095.73 > 3981.07 > 100000.00 > 100000.00 $$$$ 103905672 Marvin 03131108150D 21 23 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 17 20 1 0 0 0 0 2 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 3839 > 103905672 > 597 > 1 > O=C1CC2(CCCCC2)Oc3ccccc13 > 284.35 > 3.11 > 4 > 1 > 76.11 > 0 > 1584.89 > 5011.87 $$$$ 103905673 Marvin 03131108150D 32 34 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 26 32 2 0 0 0 0 M END > 3842 > 103905673 > 21700057 > PubChem > 600 > 1 > O=S(=O)(CCc1ccccc1)c2ccc(cc2)c3ccccc3 > 465.44 > 4.31 > 5 > 2 > 94.91 > 0.04 > 1258.93 > 1584.89 > 1584.89 > 1258.93 > 2511.89 > 3981.07 > 1995.26 > 3162.28 > 1584.89 > 794.33 > 1258.93 > 1995.26 > 1995.26 > 3981.07 > 3162.28 > 1995.26 > 2511.89 > 2511.89 > 1258.93 > 1995.26 > 3162.28 > 3162.28 > 1000.00 > 1000.00 > 6309.57 > 1584.89 > 2511.89 $$$$ 103905674 Marvin 03131108150D 42 47 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 22 32 2 0 0 0 0 32 33 1 0 0 0 0 19 33 2 0 0 0 0 15 34 1 0 0 0 0 11 34 2 0 0 0 0 9 35 2 0 0 0 0 35 36 1 0 0 0 0 3 36 1 0 0 0 0 6 36 2 0 0 0 0 4 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 3843 > 103905674 > 16095342 > PubChem > 601 > 1 > O=C(Nc1cccc(Oc2cc3[nH]c(nc3cn2)c4cnon4)c1)c5ccccc5 > 570.6 > 3.39 > 10 > 2 > 155.67 > 0.24 > 7943.28 > 7943.28 > 2511.89 > 6309.57 > 501.19 > 6309.57 > 5011.87 > 398.11 > 1584.89 > 794.33 > 50.12 > 63.10 > 1995.26 > 1584.89 > 1584.89 > 7943.28 > 2511.89 > 6309.57 > 10000.00 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 316.23 > 1584.89 > 31.62 > 2511.89 > 50.12 > 1258.93 > 39.81 > 794.33 > 501.19 > 10000.00 > 1995.26 > 630.96 > 3162.28 > 1584.89 > 7943.28 > 316.23 > 1584.89 > 501.19 > 630.96 > 1995.26 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 1995.26 > 199.53 > 1584.89 > 1584.89 > 1995.26 > 7943.28 > 1584.89 > 5011.87 > 6309.57 > 6309.57 > 158.49 > 79.43 > 794.33 > 1584.89 > 6309.57 > 7943.28 > 6309.57 > 794.33 > 7943.28 > 10000.00 > 7943.28 > 630.96 > 6309.57 > 3981.07 > 5011.87 > 25.12 > 5.01 > 251.19 > 1995.26 > 63.10 > 3.16 > 1995.26 > 158.49 > 1584.89 > 50.12 > 7943.28 > 6309.57 > 5011.87 > 10000.00 > 7943.28 > 10000.00 > 31.62 > 2511.89 > 1584.89 > 10000.00 > 1584.89 > 1584.89 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1995.26 > 158.49 > 39.81 > 1584.89 > 1995.26 > 3162.28 > 1584.89 > 1258.93 > 25.12 > 1584.89 > 1258.93 > 1258.93 > 10000.00 > 630.96 $$$$ 103905675 Marvin 03131108150D 17 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 9 17 1 0 0 0 0 12 17 2 0 0 0 0 M END > 3844 > 103905675 > MFCD00022289 > ACD > 602 > 1 > O=C1c2ccccc2c3n[nH]c4cccc1c34 > 220.23 > 2.99 > 2 > 1 > 45.75 > 0.47 > 1258.93 > 630.96 > 125.89 > 316.23 > 398.11 > 125.89 > 251.19 > 199.53 > 50.12 > 794.33 > 1258.93 > 316.23 > 1995.26 > 630.96 > 1995.26 > 50.12 > 316.23 > 125.89 > 50.12 > 6309.57 > 1258.93 > 794.33 > 7.94 > 5011.87 > 501.19 > 1584.89 > 7943.28 > 100.00 > 1584.89 > 63.10 > 1995.26 > 398.11 > 10.00 > 5011.87 > 1000.00 > 63.10 > 501.19 > 7943.28 > 199.53 > 199.53 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 1995.26 > 158.49 > 1258.93 > 316.23 > 1258.93 > 3162.28 > 251.19 > 3.98 > 398.11 > 316.23 > 199.53 > 1584.89 > 1000.00 > 1584.89 > 10000.00 > 1000.00 > 79.43 > 501.19 > 6309.57 > 1995.26 > 1000.00 > 199.53 > 158.49 > 5011.87 > 199.53 > 316.23 > 1000.00 > 630.96 > 630.96 > 7943.28 > 7943.28 > 316.23 > 158.49 > 125.89 > 1995.26 > 39.81 > 1584.89 > 1584.89 > 1000.00 > 501.19 > 316.23 > 1995.26 > 794.33 > 7943.28 > 10000.00 > 5011.87 > 63.10 > 1000.00 > 50.12 > 3162.28 > 6309.57 > 31.62 > 10000.00 > 7943.28 > 3162.28 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 501.19 > 1584.89 > 501.19 > 1995.26 > 1584.89 > 1584.89 > 79.43 > 15.85 > 1000.00 > 7943.28 > 63.10 > 1258.93 > 1000.00 > 630.96 $$$$ 103905676 Marvin 03131108150D 22 24 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 12 22 2 0 0 0 0 16 22 1 0 0 0 0 M END > 3845 > 103905676 > MFCD06411451 > ACD > 603 > 1 > O=S(=O)(N1CCCNCC1)c2cccc3cnccc23 > 319.42 > 1.05 > 4 > 1 > 62.3 > 0.15 > 7943.28 > 2511.89 > 2511.89 > 6309.57 > 1258.93 > 6309.57 > 794.33 > 398.11 > 2511.89 > 794.33 > 7943.28 > 6309.57 > 1258.93 > 1000.00 > 1258.93 > 1995.26 > 1995.26 > 251.19 > 2511.89 > 1258.93 > 3162.28 > 3981.07 > 10000.00 > 2511.89 > 5011.87 > 5011.87 > 10000.00 > 251.19 > 199.53 > 2511.89 > 15.85 > 1584.89 > 1258.93 > 39.81 > 7943.28 > 39.81 > 398.11 > 10000.00 > 1000.00 > 3162.28 > 1584.89 > 7943.28 > 158.49 > 3981.07 > 7943.28 > 3162.28 > 5011.87 > 7943.28 > 1995.26 > 1584.89 > 1995.26 > 1258.93 > 1584.89 > 2511.89 > 1995.26 > 7.94 > 2511.89 > 316.23 > 1584.89 > 630.96 > 1584.89 > 630.96 > 10000.00 > 1258.93 > 2511.89 > 1000.00 > 7943.28 > 3162.28 > 7943.28 > 10000.00 > 7943.28 > 6309.57 > 3162.28 > 6309.57 > 794.33 > 316.23 > 794.33 > 316.23 > 7943.28 > 3981.07 > 1995.26 > 6309.57 > 3981.07 > 1584.89 > 1584.89 > 3162.28 > 6309.57 > 6309.57 > 7943.28 > 79.43 > 7943.28 > 10000.00 > 1995.26 > 10000.00 > 3162.28 > 7943.28 > 1584.89 > 5011.87 > 3981.07 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 1584.89 > 1000.00 > 1000.00 > 1995.26 > 3981.07 > 1995.26 > 1584.89 > 199.53 > 3162.28 > 1584.89 > 3162.28 > 3981.07 > 1258.93 > 2511.89 > 630.96 $$$$ 103905677 Marvin 03131108150D 13 15 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 5 13 1 0 0 0 0 M END > 3847 > 103905677 > 21392812 > PubChem > 605 > 1 > c1ccc2c(c1)sc3nncn23 > 190.23 > 1.76 > 3 > 1 > 56.21 > 0 > 39810.72 > 39810.72 > 63095.73 > 79432.82 > 63095.73 > 31622.78 > 39810.72 $$$$ 103905678 Marvin 03131108150D 24 26 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 6 24 1 0 0 0 0 19 24 2 0 0 0 0 M END > 3848 > 103905678 > 606 > 1 > O=C(Nc1cc2ccncc2s1)C3CC3 > 346.44 > 2.66 > 4 > 1 > 68.28 > 0 > 3981.07 > 6309.57 > 1000.00 > 2511.89 > 6309.57 $$$$ 103905679 Marvin 03131108150D 29 32 0 0 1 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 10 16 2 0 0 0 0 7 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 3 20 2 0 0 0 0 6 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > 3849 > 103905679 > 46926350 > PubChem > 607 > 1 > C(Nc1cc(nc2ccnn12)N3CCCCC3)c4ccc[nH+]c4 > 396.49 > 1.53 > 6 > 2 > 91.15 > 0.08 > 39.81 > 3981.07 > 0.79 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 316.23 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 1584.89 > 1258.93 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 2511.89 > 3162.28 > 3162.28 > 501.19 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 0.32 > 2511.89 > 3981.07 > 3981.07 $$$$ 103905680 Marvin 03131108150D 22 25 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 2 0 0 0 0 13 14 1 0 0 0 0 5 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 2 20 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 21 22 3 0 0 0 0 M END > 3852 > 103905680 > 610 > 1 > c1ccc2c(c[nH]c2c1)c3cc4nccnc4[nH]3 > 352.19 > 3.62 > 3 > 1 > 70.28 > 0.18 > 251.19 > 1995.26 > 1258.93 > 3162.28 > 3981.07 > 1995.26 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 1258.93 > 3981.07 > 630.96 > 3162.28 > 3981.07 > 794.33 > 630.96 > 1995.26 > 3162.28 > 501.19 > 2511.89 > 2511.89 > 5011.87 > 3162.28 > 2511.89 > 2511.89 > 1000.00 > 3981.07 > 1584.89 > 5011.87 > 1995.26 > 1995.26 > 1584.89 > 2511.89 > 3162.28 > 794.33 > 1995.26 > 794.33 > 3981.07 > 2511.89 > 794.33 > 1258.93 > 1584.89 > 1258.93 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 1000.00 > 3981.07 > 1000.00 > 1000.00 > 794.33 > 6309.57 > 3162.28 > 1995.26 > 2511.89 > 794.33 > 3162.28 > 6309.57 > 2511.89 > 3981.07 > 50.12 > 794.33 > 3981.07 > 3981.07 $$$$ 103905681 Marvin 03131108150D 11 12 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 3853 > 103905681 > 611 > 1 > c1ccc2[nH]nnc2c1 > 188.01 > 2.76 > 2 > 1 > 41.57 > 0.01 > 7943.28 > 7943.28 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 6309.57 > 10000.00 > 3981.07 > 10000.00 > 5011.87 > 5011.87 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 6309.57 > 3981.07 > 10000.00 > 3162.28 > 7943.28 > 3981.07 > 3981.07 > 7943.28 > 7943.28 > 10000.00 > 5011.87 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 7943.28 > 6309.57 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 5011.87 > 6309.57 > 7943.28 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 3981.07 > 5011.87 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 6309.57 > 5011.87 > 3981.07 > 316.23 > 6309.57 > 6309.57 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 7943.28 > 10000.00 > 10000.00 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 3981.07 > 6309.57 > 6309.57 > 10000.00 > 7943.28 > 7943.28 > 3981.07 > 6309.57 > 7943.28 > 7943.28 > 3981.07 > 10000.00 $$$$ 103905682 Marvin 03131108150D 38 41 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 21 28 2 0 0 0 0 19 29 2 0 0 0 0 29 30 1 0 0 0 0 16 30 2 0 0 0 0 11 31 2 0 0 0 0 31 32 1 0 0 0 0 8 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 6 37 1 0 0 0 0 37 38 1 0 0 0 0 3 38 1 0 0 0 0 M END > 3855 > 103905682 > 397066 > MDDR > 613 > 1 > O=C(Nc1ccc(CN2CCNCC2)cc1)Nc3ccc(Oc4ccncn4)cc3 > 529.56 > 4.51 > 7 > 3 > 94.65 > 0.3 > 5011.87 > 3.16 > 1584.89 > 3162.28 > 3162.28 > 50.12 > 3981.07 > 3981.07 > 1995.26 > 2511.89 > 501.19 > 31.62 > 1000.00 > 158.49 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 1000.00 > 5011.87 > 2.51 > 15.85 > 3162.28 > 1000.00 > 630.96 > 3162.28 > 3981.07 > 79.43 > 158.49 > 10.00 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 1584.89 > 251.19 > 1000.00 > 5011.87 > 79.43 > 7.94 > 6309.57 > 3162.28 > 199.53 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 6.31 > 3981.07 > 3981.07 > 3981.07 > 1584.89 > 501.19 > 3162.28 > 1584.89 > 316.23 > 2511.89 > 1584.89 > 100.00 > 3162.28 > 501.19 > 6309.57 > 794.33 > 125.89 > 5011.87 > 5011.87 > 125.89 > 1995.26 > 3981.07 > 2511.89 > 3981.07 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 3162.28 > 25.12 > 3981.07 > 3981.07 $$$$ 103905683 Marvin 03131108150D 27 27 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 17 22 2 0 0 0 0 22 23 1 0 0 0 0 14 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M END > 3856 > 103905683 > MFCD00866798 > ACD > 614 > 1 > c1ccccc1 > 376.54 > 4.72 > 3 > 6 > 133.03 > 0.05 > 7943.28 > 316.23 > 6309.57 > 5011.87 > 7943.28 > 6309.57 > 1000.00 > 794.33 > 7943.28 > 1995.26 > 3162.28 > 3981.07 > 10000.00 > 1995.26 > 5011.87 > 1258.93 > 10000.00 > 7943.28 > 2511.89 > 3981.07 > 6309.57 > 6309.57 > 7943.28 > 3981.07 > 3981.07 > 6309.57 > 10000.00 > 5011.87 > 7943.28 > 3162.28 > 10000.00 > 6309.57 > 3981.07 > 1000.00 > 3981.07 > 2511.89 > 5011.87 > 10000.00 > 3981.07 > 7943.28 > 3981.07 > 630.96 > 2511.89 > 5011.87 > 1258.93 > 5011.87 > 3981.07 > 6309.57 > 3981.07 > 1258.93 > 7943.28 > 1584.89 > 6309.57 > 7943.28 > 1584.89 > 1258.93 > 6309.57 > 7943.28 > 1258.93 > 3162.28 > 10000.00 $$$$ 103905684 Marvin 03131108150D 35 38 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 18 23 2 0 0 0 0 23 24 1 0 0 0 0 15 24 2 0 0 0 0 13 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 11 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 M END > 3857 > 103905684 > 11713159 > PubChem > 615 > 1 > O=C1Cc2cc(Nc3nccc(NCc4cccnc4)n3)ccc2N1 > 507.49 > 1.38 > 8 > 3 > 129.2 > 0.43 > 19.95 > 3981.07 > 63.10 > 3162.28 > 125.89 > 2511.89 > 5011.87 > 1000.00 > 1258.93 > 1258.93 > 630.96 > 794.33 > 398.11 > 1995.26 > 2511.89 > 79.43 > 100.00 > 794.33 > 3162.28 > 79.43 > 1000.00 > 398.11 > 501.19 > 3162.28 > 158.49 > 316.23 > 3162.28 > 2511.89 > 1584.89 > 630.96 > 3981.07 > 1995.26 > 1584.89 > 251.19 > 6309.57 > 398.11 > 39.81 > 794.33 > 199.53 > 1995.26 > 1000.00 > 6309.57 > 398.11 > 158.49 > 1258.93 > 398.11 > 794.33 > 0.63 > 316.23 > 1995.26 > 501.19 > 63.10 > 125.89 > 199.53 > 1995.26 > 1584.89 > 63.10 > 251.19 > 79.43 > 630.96 > 7943.28 > 7943.28 > 7943.28 > 10000.00 > 501.19 > 1995.26 > 1584.89 > 630.96 > 3981.07 > 1584.89 > 316.23 > 3162.28 > 199.53 > 1995.26 > 2511.89 > 316.23 > 251.19 > 199.53 > 50.12 > 79.43 > 12.59 > 199.53 > 501.19 > 398.11 > 3162.28 > 3981.07 > 2511.89 > 6309.57 > 1258.93 > 79.43 > 794.33 > 3981.07 > 3981.07 > 6309.57 > 199.53 > 1995.26 > 398.11 > 63.10 > 630.96 > 10000.00 > 6309.57 > 1000.00 > 5011.87 > 794.33 > 1584.89 > 6309.57 > 1258.93 > 1995.26 > 3162.28 > 501.19 > 1258.93 > 1584.89 > 1584.89 > 63.10 > 1000.00 > 501.19 > 5011.87 > 7943.28 > 3981.07 > 5011.87 > 39.81 > 125.89 > 1584.89 > 251.19 > 7943.28 > 7943.28 > 10000.00 > 7943.28 > 1258.93 > 3981.07 > 2511.89 > 7943.28 > 10000.00 > 1584.89 > 5011.87 > 1584.89 > 100.00 > 1995.26 > 1584.89 > 1584.89 > 199.53 > 251.19 > 100.00 > 316.23 > 7943.28 > 3.16 > 1584.89 > 3981.07 > 199.53 > 1995.26 > 2511.89 > 3981.07 > 15.85 > 1258.93 > 1258.93 > 3981.07 $$$$ 103905685 Marvin 03131108150D 18 20 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 8 16 2 0 0 0 0 16 17 1 0 0 0 0 5 17 2 0 0 0 0 17 18 1 0 0 0 0 2 18 2 0 0 0 0 M END > 3858 > 103905685 > 616 > 1 > N(c1ccncn1)c2cc3ccccc3cn2 > 301.14 > 3.19 > 4 > 1 > 50.7 > 0.05 > 3981.07 > 3981.07 > 794.33 > 3162.28 > 3981.07 > 2511.89 > 3981.07 > 5011.87 > 1995.26 > 2511.89 > 3981.07 > 3981.07 > 3162.28 > 6309.57 > 3981.07 > 3981.07 > 3981.07 > 2511.89 > 3162.28 > 2511.89 > 5011.87 > 2511.89 > 6309.57 > 3162.28 > 2511.89 > 2511.89 > 3162.28 > 3981.07 > 2511.89 > 5011.87 > 3981.07 > 5011.87 > 3981.07 > 3981.07 > 3162.28 > 3162.28 > 3981.07 > 3162.28 > 5011.87 > 2511.89 > 1995.26 > 6309.57 > 3162.28 > 3981.07 > 2511.89 > 3162.28 > 6309.57 > 3162.28 > 3981.07 > 3981.07 > 3981.07 > 6309.57 > 3162.28 > 3162.28 > 398.11 > 2511.89 > 6309.57 > 6309.57 > 2511.89 > 3981.07 > 158.49 > 2511.89 > 3981.07 > 3981.07 $$$$