smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CSc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1[O-] ZINC000000944523 555587548 /nfs/dbraw/zinc/58/75/48/555587548.db2.gz NIDRZGBFOJIVAJ-UHFFFAOYSA-N -3 3 439.514 4.676 50 10 IJCAHL O=C([O-])CN(Cc1cc(Cl)ccc1[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241004 557133005 /nfs/dbraw/zinc/13/30/05/557133005.db2.gz REZVAMOMQVTKNB-UHFFFAOYSA-N -2 3 437.879 4.881 50 10 IJCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1[O-] ZINC000038170039 569462232 /nfs/dbraw/zinc/46/22/32/569462232.db2.gz YOOWGBRISIQJBG-GHXNOFRVSA-N -2 3 435.263 4.913 50 10 IJCAHL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(-c3c(O)ccc4ccccc43)c2)c1 ZINC000008765757 569474777 /nfs/dbraw/zinc/47/47/77/569474777.db2.gz AQXLBLUOMOKDDC-UHFFFAOYSA-N -2 3 436.445 4.627 50 10 IJCAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(SCCC(=O)[O-])c(O)c3ccccc23)c(C)c1 ZINC000008870720 569480604 /nfs/dbraw/zinc/48/06/04/569480604.db2.gz XYRBEVSYGNKIGD-UHFFFAOYSA-N -2 3 445.562 4.838 50 10 IJCAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(SCCC(=O)[O-])c([O-])c3ccccc23)c(C)c1 ZINC000008870720 569480605 /nfs/dbraw/zinc/48/06/05/569480605.db2.gz XYRBEVSYGNKIGD-UHFFFAOYSA-N -3 3 445.562 4.838 50 10 IJCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2C1=Cc2ccccc2O[C@H]1C ZINC000085879305 568839006 /nfs/dbraw/zinc/83/90/06/568839006.db2.gz HWGGWIZIZXNCBV-LBPRGKRZSA-N -2 3 443.459 4.938 50 10 biogenic IJCAHL O=C([O-])CN1[C@@H](c2ccccc2[O-])Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000002829696 556146173 /nfs/dbraw/zinc/14/61/73/556146173.db2.gz FQKAXELYARETAI-VXKWHMMOSA-N -2 3 439.309 4.755 50 10 IJCAHL CC(=Nc1cc(C)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000108402208 557542737 /nfs/dbraw/zinc/54/27/37/557542737.db2.gz ZQXDEBXLZWPXDN-WJDWOHSUSA-N -2 3 432.427 4.961 50 10 IJCAHL O=C([O-])COc1ccccc1[C@H](Nc1cccnc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000006457189 556088977 /nfs/dbraw/zinc/08/89/77/556088977.db2.gz SWHHACCWYGBABA-NRFANRHFSA-N -2 3 435.867 4.654 50 10 IJCAHL Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(O)c(C(=O)[O-])c1 ZINC000012412812 520890313 /nfs/dbraw/zinc/89/03/13/520890313.db2.gz ILGNSMYEXSYDJK-GHXNOFRVSA-N -2 3 440.670 4.769 50 10 IJCAHL Cc1[n-]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1cc(C(=O)[O-])ccc1C ZINC000020036775 556970499 /nfs/dbraw/zinc/97/04/99/556970499.db2.gz FQJWFHDXOKXBNT-YBEGLDIGSA-N -2 3 442.313 4.791 50 10 IJCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2C1=Cc2ccccc2O[C@@H]1C ZINC000085879303 568838942 /nfs/dbraw/zinc/83/89/42/568838942.db2.gz HWGGWIZIZXNCBV-GFCCVEGCSA-N -2 3 443.459 4.938 50 10 biogenic IJCAHL Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cc(SCC(=O)[O-])c([O-])c3ccccc23)c1C ZINC000002685315 556118786 /nfs/dbraw/zinc/11/87/86/556118786.db2.gz LJIQXZNESICUSJ-UHFFFAOYSA-N -3 3 445.562 4.757 50 10 IJCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2)c(C)c1 ZINC000001200767 555678457 /nfs/dbraw/zinc/67/84/57/555678457.db2.gz KQQVZYSORKSIBH-UHFFFAOYSA-N -2 3 444.578 4.522 50 10 IJCAHL O=C([O-])COc1ccccc1[C@@H](Nc1cccnc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000006457193 556089358 /nfs/dbraw/zinc/08/93/58/556089358.db2.gz SWHHACCWYGBABA-OAQYLSRUSA-N -2 3 435.867 4.654 50 10 IJCAHL O=C([O-])COc1ccccc1[C@@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1[O-] ZINC000008685285 562962484 /nfs/dbraw/zinc/96/24/84/562962484.db2.gz VMEDTSNKTYMQLG-OAQYLSRUSA-N -2 3 435.867 4.654 50 10 IJCAHL COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)cc1 ZINC000002184830 555754923 /nfs/dbraw/zinc/75/49/23/555754923.db2.gz KKPFLMOBHROYCH-UHFFFAOYSA-N -2 3 444.559 4.963 50 10 IJCAHL O=C([O-])CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1ccccc1[O-] ZINC000006473966 562946772 /nfs/dbraw/zinc/94/67/72/562946772.db2.gz FQKAXELYARETAI-YADHBBJMSA-N -2 3 439.309 4.755 50 10 IJCAHL CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc(Cl)c1[O-] ZINC000032099462 568780707 /nfs/dbraw/zinc/78/07/07/568780707.db2.gz JRYSSUIVCHCDTC-MLPAPPSSSA-N -2 3 435.263 4.602 50 10 IJCAHL O=C([O-])C1=Cc2ccccc2C(=NNc2c([O-])cc(S(=O)(=O)[O-])c3ccccc32)C1=O ZINC000003861030 555949272 /nfs/dbraw/zinc/94/92/72/555949272.db2.gz MVQBFZXBLLMXGS-GHVJWSGMSA-N -3 3 438.417 4.765 50 10 IJCAHL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000016671960 556621929 /nfs/dbraw/zinc/62/19/29/556621929.db2.gz CGHOWXZPGKBUGQ-KQWNVCNZSA-N -2 3 446.532 4.514 50 10 IJCAHL O=C([O-])CN1[C@H](c2ccccc2[O-])Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000006473969 557497021 /nfs/dbraw/zinc/49/70/21/557497021.db2.gz FQKAXELYARETAI-FGZHOGPDSA-N -2 3 439.309 4.755 50 10 IJCAHL O=C([O-])C1=Cc2ccccc2C(=NNc2c([O-])cc(S(=O)(=O)[O-])c3ccccc32)C1=O ZINC000252438254 568638991 /nfs/dbraw/zinc/63/89/91/568638991.db2.gz MVQBFZXBLLMXGS-UHFFFAOYSA-N -3 3 438.417 4.765 50 10 IJCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2cccc(C)c2)c1[O-] ZINC000012462747 521758712 /nfs/dbraw/zinc/75/87/12/521758712.db2.gz HQBVWQIQVXGGLD-UHFFFAOYSA-N -2 3 446.546 4.899 50 10 IJCAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cc(SCC(=O)[O-])c([O-])c3ccccc23)cc1 ZINC000000645681 557124441 /nfs/dbraw/zinc/12/44/41/557124441.db2.gz OPOQSWDNJPCXKP-UHFFFAOYSA-N -3 3 445.562 4.820 50 10 IJCAHL O=C([O-])CN1[C@H](c2ccccc2[O-])Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000038197118 563096926 /nfs/dbraw/zinc/09/69/26/563096926.db2.gz FQKAXELYARETAI-FCHUYYIVSA-N -2 3 439.309 4.755 50 10 IJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])c(Sc3nc(C)cc(C)n3)c2)cc1 ZINC000000948876 555588472 /nfs/dbraw/zinc/58/84/72/555588472.db2.gz NAPVDTGICJATMX-UHFFFAOYSA-N -2 3 435.958 4.713 50 10 IJCAHL O=C([O-])COc1ccccc1[C@H](Nc1ccccn1)c1cc(Cl)c2cccnc2c1[O-] ZINC000008685283 562962425 /nfs/dbraw/zinc/96/24/25/562962425.db2.gz VMEDTSNKTYMQLG-NRFANRHFSA-N -2 3 435.867 4.654 50 10 IJCAHL CC(=Nc1cc(C)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000103661185 557318026 /nfs/dbraw/zinc/31/80/26/557318026.db2.gz ZQXDEBXLZWPXDN-LFIBNONCSA-N -2 3 432.427 4.961 50 10 IJCAHL Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(O)c(C(=O)[O-])c1 ZINC000100148730 557335435 /nfs/dbraw/zinc/33/54/35/557335435.db2.gz ILGNSMYEXSYDJK-KPKJPENVSA-N -2 3 440.670 4.769 50 10 IJCAHL O=C([O-])Cc1c(-c2ccc(O)cc2)oc2c1c1oc(-c3ccccc3)cc(=O)c1c([O-])c2O ZINC000524731490 569126631 /nfs/dbraw/zinc/12/66/31/569126631.db2.gz ZRAPSGUZDLAWOO-UHFFFAOYSA-N -2 3 444.395 4.617 50 10 biogenic IJCAHL O=C([O-])Cc1c(-c2ccc([O-])cc2)oc2c1c1oc(-c3ccccc3)cc([O-])c-1c(=O)c2O ZINC000524731490 569126632 /nfs/dbraw/zinc/12/66/32/569126632.db2.gz ZRAPSGUZDLAWOO-UHFFFAOYSA-N -3 3 444.395 4.617 50 10 biogenic IJCAHL CC(C)c1ccc(S(=O)(=O)[N-]c2cc(SCC(=O)[O-])c([O-])c3ccccc23)cc1 ZINC000002184375 555755029 /nfs/dbraw/zinc/75/50/29/555755029.db2.gz RTQIUNNFOWTICU-UHFFFAOYSA-N -3 3 431.535 4.646 50 10 IJCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2C1=Cc2ccccc2OC1 ZINC000085877630 568838342 /nfs/dbraw/zinc/83/83/42/568838342.db2.gz CFVBSFRYGKCVMC-UHFFFAOYSA-N -2 3 429.432 4.549 50 10 biogenic IJCAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(SCCC(=O)[O-])c([O-])c3ccccc23)cc1C ZINC000008870728 562965457 /nfs/dbraw/zinc/96/54/57/562965457.db2.gz KXENAUPGZZIEGO-UHFFFAOYSA-N -3 3 445.562 4.838 50 10 IJCAHL