PubChem SearchServerversion 0.0.1

Substructure Searching

Please use either the interactive sketcher or cut-and-paste your query structures below in the text area.

c1cnccc1 C1CCC(Oc2ccccc2)OC1 C(c1ccccc1)c1ccccc1 c1cncnc1 C1c2ccccc2Oc2ncncc12 N=c1ccncn1-c1ccccc1 C1COCCN1 S=P(c1ccccc1)c1ccccc1 O=c1cc[nH]cn1 c1c[c,n,o,s]cn1 N=c1ncn(Cc2ccccc2)cc1Cc1ccccc1 O=c1n(Cc2ccccc2)ncc2ccnc12 c1cc2nc3cnncc3c2s1 c1ccnnc1 c1cc2sccc2n1 O=c1nncc2c1nc1ccsc21 c1ccccc1 O=S(=O)(N1CCN(CC1)S(=O)(=O)c1ccc2OCCOc2c1)c1ccccc1 S1C=NC=C1 CP(O)(O)=O C34CCC1C(CCC2CC(=O)CCC12)C3CCC4 NC1=NN=C(S)S1 OC2=CC(=O)C1=C(C=CC=C1)O2 CNc1ncnc2[n](C)cnc12 Nc1ncnc2[nH]cnc12 CCCCCP(O)(O)=O CCCCCCCCCCCP(O)(O)=O Nc1ncnc2[n](cnc12)C3CCCC3 CC12CCC3C(CCC4=CC(O)CCC34C)C1CCC2 N2CCC13CCCCC1C2CC4=C3C=CC=C4 C1C2SCCN2C1 ONC1CC(C(O)C1O)[n]2cnc3c(NC4CC4)ncnc23

Note that search results are limited when run within a browser. For more complete results, please use the RESTful API below.

RESTful API

This server also supports access via basic RESTful syntax. Currently only GET method is supported. The syntax is as follows:

/search?s=QUERY&mode=text[&format=FORMAT][&max=N]

where the parameters s and mode are required and format and max are optional. QUERY is the query structure encoded as either SMILES or SMARTS. Be sure to escape special characters (e.g., [], $, etc.) if you're running on the command line (e.g., via curl). FORMAT can be any valid molecular formats as described here; if not specified, it's default to sdf. N specifies the maximum search results to return. The default value is 1000 if not specified. Here is an example using curl:

curl 'http://tripod.nih.gov/pcs/search?s=S=P(c1ccccc1)c1ccccc1&mode=text&format=smiles&max=0'

This example returns all search results in SMILES format. To quickly estimate the number of matches for a particular query, the count method can quite useful; e.g.,

curl 'http://tripod.nih.gov/pcs/count?s=S=P(c1ccccc1)c1ccccc1'

Note that since this estimate is based on molecular fingerprint screening, the value returned is a loose upper bound of the actual match count if one were to run the same query through the search method. (Of course, the degree of "looseness" here depends on a number of variables such as fingerprint algorithm, length, and so forth.)