smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(C)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000013739370 348030003 /nfs/dbraw/zinc/03/00/03/348030003.db2.gz WBWLUMYOBKMJKZ-UHFFFAOYSA-N 0 2 264.306 0.970 50 10 CCCALN CC(=O)N/C=C1/C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000006450998 136394479 /nfs/dbraw/zinc/39/44/79/136394479.db2.gz DXZLLIVBHJMVAI-XFFZJAGNSA-N 0 2 287.275 0.598 50 10 CCCALN O=C1NC(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)C(=O)N1 ZINC000252614482 352521145 /nfs/dbraw/zinc/52/11/45/352521145.db2.gz JKDKZPYCVQEDIA-UHFFFAOYSA-N 0 2 277.196 0.413 50 10 CCCALN CC(=O)C(=NNc1cccc2c(=O)[nH][nH]c(=O)c12)C(C)=O ZINC000100082297 349655242 /nfs/dbraw/zinc/65/52/42/349655242.db2.gz XWZORHXCJSIQCY-CCEZHUSRSA-N 0 2 288.263 0.847 50 10 CCCALN CC(=O)N/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000109311819 411700806 /nfs/dbraw/zinc/70/08/06/411700806.db2.gz DXZLLIVBHJMVAI-YRNVUSSQSA-N 0 2 287.275 0.598 50 10 CCCALN O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12 ZINC000013152238 304819577 /nfs/dbraw/zinc/81/95/77/304819577.db2.gz VYKVZHXHVUVABA-UHFFFAOYSA-N 0 2 278.172 0.722 50 10 in-vitro CCCALN Nc1[nH][nH]c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000252629225 352520823 /nfs/dbraw/zinc/52/08/23/352520823.db2.gz UBPDTWKBVCHDJJ-UHFFFAOYSA-N 0 2 282.285 0.348 50 10 CCCALN NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000006093175 303219387 /nfs/dbraw/zinc/21/93/87/303219387.db2.gz NOWRMDFJTJFMBQ-YVMONPNESA-N 0 2 265.656 0.765 50 10 CCCALN CCOC(=O)c1ccc(N=Nc2c(N)[nH][nH]c2=O)cc1 ZINC000252620845 352520790 /nfs/dbraw/zinc/52/07/90/352520790.db2.gz MNHJFQMOBOBWAS-VIFPVBQESA-N 0 2 275.268 0.718 50 10 CCCALN CCNC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000019595416 348065913 /nfs/dbraw/zinc/06/59/13/348065913.db2.gz SRBCOGWPCIZVRX-HJWRWDBZSA-N 0 2 289.291 0.771 50 10 CCCALN O=C1NC(=O)C(=CN=c2[nH]c3ccccc3s2)C(=O)N1 ZINC000044827502 304656192 /nfs/dbraw/zinc/65/61/92/304656192.db2.gz KYHNGYMPVJXNBW-UHFFFAOYSA-N 0 2 288.288 0.958 50 10 CCCALN Cc1cccc(N2C(=O)NC(=O)C(=CNCCO)C2=O)c1 ZINC000019235102 348058834 /nfs/dbraw/zinc/05/88/34/348058834.db2.gz RWHUIEJFFJNPAJ-FLIBITNWSA-N 0 2 289.291 0.044 50 10 CCCALN Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1 ZINC000000969549 347952214 /nfs/dbraw/zinc/95/22/14/347952214.db2.gz KLXBSPXXUGSWGB-UHFFFAOYSA-N 0 2 250.283 0.860 50 10 CCCALN NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100427023 303219353 /nfs/dbraw/zinc/21/93/53/303219353.db2.gz NOWRMDFJTJFMBQ-VMPITWQZSA-N 0 2 265.656 0.765 50 10 CCCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1nn[nH]n1 ZINC000100149049 349655882 /nfs/dbraw/zinc/65/58/82/349655882.db2.gz FBSDCTWSBXDHAF-JXMROGBWSA-N 0 2 269.268 0.918 50 10 CCCALN CN1C(=O)NC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000015722982 348042898 /nfs/dbraw/zinc/04/28/98/348042898.db2.gz POHCYZRRRWXJDL-DAXSKMNVSA-N 0 2 291.219 0.596 50 10 CCCALN Cc1ccccc1NNC=C1C(=O)NC(=O)NC1=O ZINC000003090885 347977150 /nfs/dbraw/zinc/97/71/50/347977150.db2.gz LHYLUMRVMGTTOO-UHFFFAOYSA-N 0 2 260.253 0.161 50 10 CCCALN O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1O ZINC000003121580 347978260 /nfs/dbraw/zinc/97/82/60/347978260.db2.gz SNQLRPZKPQENSA-UHFFFAOYSA-N 0 2 293.260 0.215 50 10 CCCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNn1cnnc1 ZINC000004831995 348000777 /nfs/dbraw/zinc/00/07/77/348000777.db2.gz XVQUAXFSIPUOPS-POHAHGRESA-N 0 2 298.262 0.829 50 10 CCCALN CN(C)/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000034781826 348151415 /nfs/dbraw/zinc/15/14/15/348151415.db2.gz KFBUNNIZNLDJEC-NTMALXAHSA-N 0 2 259.265 0.715 50 10 CCCALN O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2ccccc2O)[NH2+]1 ZINC000003984184 347988570 /nfs/dbraw/zinc/98/85/70/347988570.db2.gz WHUQCPQHHXPQDJ-KOLCDFICSA-N 0 2 259.265 0.804 50 10 biogenic CCCALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(O)c(O)c2)[nH]1 ZINC000016384239 348047532 /nfs/dbraw/zinc/04/75/32/348047532.db2.gz ZNSMTJOKJJTDCB-HNQUOIGGSA-N 0 2 291.219 0.965 50 10 CCCALN CCOC(=O)c1ccc(N=Nc2c(N)[nH][nH]c2=O)cc1 ZINC000252620844 352521307 /nfs/dbraw/zinc/52/13/07/352521307.db2.gz MNHJFQMOBOBWAS-SECBINFHSA-N 0 2 275.268 0.718 50 10 CCCALN Nc1[nH][nH]c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000097944938 534733029 /nfs/dbraw/zinc/73/30/29/534733029.db2.gz UBPDTWKBVCHDJJ-OUKQBFOZSA-N 0 2 282.285 0.760 50 10 CCCALN O=C1NC(=O)C(=Cc2cccc([N+](=O)[O-])c2O)C(=O)N1 ZINC000003897747 347987216 /nfs/dbraw/zinc/98/72/16/347987216.db2.gz AQJBPFFHRKLHMC-UHFFFAOYSA-N 0 2 277.192 0.050 50 10 CCCALN CC(=O)OCCN1c2ccccc2N=C2NNC(=O)C=C21 ZINC000085381251 544494457 /nfs/dbraw/zinc/49/44/57/544494457.db2.gz JHTHXASDHOVECP-UHFFFAOYSA-N 0 2 286.291 0.618 50 10 CCCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCCCO ZINC000002990161 347975487 /nfs/dbraw/zinc/97/54/87/347975487.db2.gz QFMJWGWHWSOMPX-LUAWRHEFSA-N 0 2 289.291 0.125 50 10 CCCALN O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccccc2O)[NH2+]1 ZINC000003984185 304151346 /nfs/dbraw/zinc/15/13/46/304151346.db2.gz WHUQCPQHHXPQDJ-GXSJLCMTSA-N 0 2 259.265 0.804 50 10 biogenic CCCALN O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)N1 ZINC000012428562 304656186 /nfs/dbraw/zinc/65/61/86/304656186.db2.gz RWQZDFKRLTZNJO-UHFFFAOYSA-N 0 2 277.192 0.050 50 10 CCCALN CN(C)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 ZINC000017174008 348053386 /nfs/dbraw/zinc/05/33/86/348053386.db2.gz QREUETLOROWYMU-UHFFFAOYSA-N 0 2 274.280 0.414 50 10 CCCALN O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccccc2O)[NH2+]1 ZINC000003984186 347988579 /nfs/dbraw/zinc/98/85/79/347988579.db2.gz WHUQCPQHHXPQDJ-ONGXEEELSA-N 0 2 259.265 0.804 50 10 biogenic CCCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1nn[nH]n1 ZINC000100149045 349655983 /nfs/dbraw/zinc/65/59/83/349655983.db2.gz FBSDCTWSBXDHAF-YFHOEESVSA-N 0 2 269.268 0.918 50 10 CCCALN Cc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](CO)C(=O)[O-] ZINC000001856860 347963493 /nfs/dbraw/zinc/96/34/93/347963493.db2.gz IYOFCNNMOBCILN-JTQLQIEISA-N 0 2 293.275 0.342 50 10 biogenic CCCALN O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2ccccc2O)[NH2+]1 ZINC000003984183 347988165 /nfs/dbraw/zinc/98/81/65/347988165.db2.gz WHUQCPQHHXPQDJ-MWLCHTKSSA-N 0 2 259.265 0.804 50 10 biogenic CCCALN