smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1S(=O)(=O)[N-]c1ccc(Cl)cc1O ZINC000160401409 525331788 /nfs/dbraw/zinc/33/17/88/525331788.db2.gz NWGRWXCOGLHOLA-UHFFFAOYSA-N -1 0 297.763 3.155 20 70 CGIDRM CC(C)CONC(=O)Nc1cc(Cl)ccc1N(C)C ZINC000160406534 372244786 /nfs/dbraw/zinc/24/47/86/372244786.db2.gz MRCWFVOJRZNAGT-UHFFFAOYSA-N -1 0 285.775 3.115 20 70 CGIDRM Cc1ccc(NC(=O)c2cccc(C)c2F)c(O)c1 ZINC000160401453 232245047 /nfs/dbraw/zinc/24/50/47/232245047.db2.gz QFJFGLMYQGTOMI-UHFFFAOYSA-N -1 0 259.280 3.400 20 70 CGIDRM C[C@@H]1CC[C@@H](NC(=O)NCc2ccc(O)c(F)c2)[C@H](C)C1 ZINC000159861564 346169225 /nfs/dbraw/zinc/16/92/25/346169225.db2.gz QDSWAGCZGDHZMI-JTNHKYCSSA-N -1 0 294.370 3.155 20 70 CGIDRM C[C@@H](NC(=O)c1cc(F)cc(Cl)c1[O-])c1cccnc1 ZINC000159544152 232242214 /nfs/dbraw/zinc/24/22/14/232242214.db2.gz GSTTZQYNFFKFCD-MRVPVSSYSA-N -1 0 294.713 3.071 20 70 CGIDRM C[C@H](NC(=O)c1cc(F)cc(Cl)c1[O-])c1cccnc1 ZINC000159544027 533744765 /nfs/dbraw/zinc/74/47/65/533744765.db2.gz GSTTZQYNFFKFCD-QMMMGPOBSA-N -1 0 294.713 3.071 20 70 CGIDRM Cc1cc2occ(CC(=O)Nc3ncccc3O)c2cc1C ZINC000216836202 376168164 /nfs/dbraw/zinc/16/81/64/376168164.db2.gz IBYIXKPSDHQERN-UHFFFAOYSA-N -1 0 296.326 3.331 20 70 CGIDRM O=C(N[C@@H]1[C@H]2Cc3ccccc3[C@@H]12)c1ccc([O-])c(Cl)c1 ZINC000160616251 526985079 /nfs/dbraw/zinc/98/50/79/526985079.db2.gz PKFMUGADDIZREN-APHBMKBZSA-N -1 0 299.757 3.114 20 70 CGIDRM C[C@@H]1CC[C@H](C)N1C(=O)c1cc(F)cc(Cl)c1[O-] ZINC000160406879 321851071 /nfs/dbraw/zinc/85/10/71/321851071.db2.gz XNDWWQSENSFXLM-OCAPTIKFSA-N -1 0 271.719 3.198 20 70 CGIDRM O=C(c1cc(F)cc(Cl)c1[O-])N1C[C@@H]2CCC[C@@H]2C1 ZINC000159422272 304494962 /nfs/dbraw/zinc/49/49/62/304494962.db2.gz CJWONRMOUHAVAL-DTORHVGOSA-N -1 0 283.730 3.057 20 70 CGIDRM O=C(N[C@@H]1C=CCCC1)c1cc(F)cc(Cl)c1[O-] ZINC000160381655 372242953 /nfs/dbraw/zinc/24/29/53/372242953.db2.gz JHSLYXYZDKVWIY-SECBINFHSA-N -1 0 269.703 3.023 20 70 CGIDRM CCC[C@H](C(=O)[N-]OCc1cccnc1)c1ccccc1 ZINC000160796387 372275721 /nfs/dbraw/zinc/27/57/21/372275721.db2.gz MWBFXMSWKSLWCT-INIZCTEOSA-N -1 0 284.359 3.213 20 70 CGIDRM C[C@H](NC(=O)c1ccc2ccccc2c1O)C1CCC1 ZINC000160224145 542154485 /nfs/dbraw/zinc/15/44/85/542154485.db2.gz YYPSMEUJVIHQEU-NSHDSACASA-N -1 0 269.344 3.464 20 70 CGIDRM CCn1nc(C)c([N-]c2nc(C(C)(C)C)ns2)c1C ZINC000159681175 372167941 /nfs/dbraw/zinc/16/79/41/372167941.db2.gz OPDISTKOYPZYHT-UHFFFAOYSA-N -1 0 279.413 3.412 20 70 CGIDRM Cc1cc(NC(=O)c2cc(F)cc(Cl)c2[O-])ccn1 ZINC000160558544 301361845 /nfs/dbraw/zinc/36/18/45/301361845.db2.gz ZWLIKDPOGRVAKS-UHFFFAOYSA-N -1 0 280.686 3.140 20 70 CGIDRM Cc1cccc([C@@H]([N-]C(=O)C(F)(F)F)c2ccccn2)c1 ZINC000160017621 372205342 /nfs/dbraw/zinc/20/53/42/372205342.db2.gz WQZJQXZUCSCEJT-CYBMUJFWSA-N -1 0 294.276 3.158 20 70 CGIDRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccccn2)s1 ZINC000160349508 372241190 /nfs/dbraw/zinc/24/11/90/372241190.db2.gz VTVIVAKZXCPDFJ-UHFFFAOYSA-N -1 0 296.417 3.241 20 70 CGIDRM C[C@H](NC(=O)c1cc2ccccc2cc1O)C1CCC1 ZINC000160223874 542154194 /nfs/dbraw/zinc/15/41/94/542154194.db2.gz MSMUTZCJIRJOHE-NSHDSACASA-N -1 0 269.344 3.464 20 70 CGIDRM C[C@@H]1CC[C@H](NC(=O)NCc2ccc(O)c(F)c2)[C@H](C)C1 ZINC000159861296 346169099 /nfs/dbraw/zinc/16/90/99/346169099.db2.gz QDSWAGCZGDHZMI-GYSYKLTISA-N -1 0 294.370 3.155 20 70 CGIDRM COCCC1(C(=O)Nc2ccc(C)cc2O)CCCC1 ZINC000160400783 372244526 /nfs/dbraw/zinc/24/45/26/372244526.db2.gz MIELGFHWOCEEHR-UHFFFAOYSA-N -1 0 277.364 3.236 20 70 CGIDRM CCC[C@@H](C(=O)[N-]OCc1cccnc1)c1ccccc1 ZINC000160796527 372275211 /nfs/dbraw/zinc/27/52/11/372275211.db2.gz MWBFXMSWKSLWCT-MRXNPFEDSA-N -1 0 284.359 3.213 20 70 CGIDRM C[C@@H](NC(=O)c1ccc2ccccc2c1O)C1CCC1 ZINC000160224287 542154080 /nfs/dbraw/zinc/15/40/80/542154080.db2.gz YYPSMEUJVIHQEU-LLVKDONJSA-N -1 0 269.344 3.464 20 70 CGIDRM CC(C)Sc1ccccc1NC(=O)c1ccc(C[NH3+])o1 ZINC000160347669 542153791 /nfs/dbraw/zinc/15/37/91/542153791.db2.gz KLCUORMLSLINNK-UHFFFAOYSA-N -1 0 290.388 3.491 20 70 CGIDRM O=C(N[C@H]1C=CCCC1)c1cc(F)cc(Cl)c1[O-] ZINC000160381510 372243009 /nfs/dbraw/zinc/24/30/09/372243009.db2.gz JHSLYXYZDKVWIY-VIFPVBQESA-N -1 0 269.703 3.023 20 70 CGIDRM CC(C)CONC(=O)Nc1ccc(OC2CCC2)c(F)c1 ZINC000160785928 372275671 /nfs/dbraw/zinc/27/56/71/372275671.db2.gz IDFNQQSKLIHWHV-UHFFFAOYSA-N -1 0 296.342 3.466 20 70 CGIDRM Cc1cccc(NC(=O)c2nn(-c3ccccc3)cc2[O-])c1 ZINC000216916718 302004444 /nfs/dbraw/zinc/00/44/44/302004444.db2.gz STVXGVHECRXMQT-UHFFFAOYSA-N -1 0 293.326 3.139 20 70 CGIDRM COc1cc(NC(=O)c2ccc(C)cc2O)ccc1F ZINC000160408554 232245178 /nfs/dbraw/zinc/24/51/78/232245178.db2.gz ZJMOWEJMNTXUTD-UHFFFAOYSA-N -1 0 275.279 3.101 20 70 CGIDRM O=C(c1c([O-])cc(F)cc1F)N1CC[C@@H]2CCCC[C@@H]21 ZINC000160335879 542153998 /nfs/dbraw/zinc/15/39/98/542153998.db2.gz UENKYTCPBGTXDD-CABZTGNLSA-N -1 0 281.302 3.075 20 70 CGIDRM O=C(c1cc(F)cc(Cl)c1[O-])N1C[C@@H]2CCC[C@H]2C1 ZINC000159422595 372142833 /nfs/dbraw/zinc/14/28/33/372142833.db2.gz CJWONRMOUHAVAL-IUCAKERBSA-N -1 0 283.730 3.057 20 70 CGIDRM Cc1cccc([C@H]([N-]C(=O)C(F)(F)F)c2ccccn2)c1 ZINC000160017466 372205321 /nfs/dbraw/zinc/20/53/21/372205321.db2.gz WQZJQXZUCSCEJT-ZDUSSCGKSA-N -1 0 294.276 3.158 20 70 CGIDRM CCc1cc(=O)[nH]c(CN(C)Cc2ccccc2Cl)n1 ZINC000160526173 372253214 /nfs/dbraw/zinc/25/32/14/372253214.db2.gz RTMCDGORCIGVKY-UHFFFAOYSA-N -1 0 291.782 3.030 20 70 CGIDRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cccnc2)s1 ZINC000160332747 372239415 /nfs/dbraw/zinc/23/94/15/372239415.db2.gz YMFFAYJNQZIBRH-UHFFFAOYSA-N -1 0 296.417 3.241 20 70 CGIDRM CC(C)(C)c1nsc([N-]c2ccn(CC(F)F)n2)n1 ZINC000159834983 372185561 /nfs/dbraw/zinc/18/55/61/372185561.db2.gz YVWMLEXMHQEMGP-UHFFFAOYSA-N -1 0 287.339 3.041 20 70 CGIDRM C[C@@H](NC(=O)c1cc2ccccc2cc1O)C1CCC1 ZINC000160223985 542154046 /nfs/dbraw/zinc/15/40/46/542154046.db2.gz MSMUTZCJIRJOHE-LLVKDONJSA-N -1 0 269.344 3.464 20 70 CGIDRM COc1cc(NC(=O)c2cc(Cl)ccc2[O-])ccc1F ZINC000160408403 533016282 /nfs/dbraw/zinc/01/62/82/533016282.db2.gz YAZHRUBDVUZEHM-UHFFFAOYSA-N -1 0 295.697 3.446 20 70 CGIDRM CC(C)n1cc([N-]c2nnc(C(F)(F)F)s2)cn1 ZINC000160331723 542154026 /nfs/dbraw/zinc/15/40/26/542154026.db2.gz CBRDXCPZAFRXJC-UHFFFAOYSA-N -1 0 277.275 3.078 20 70 CGIDRM Cc1ccc(NC(=O)c2nn(-c3ccccc3)cc2[O-])cc1 ZINC000216916936 301646278 /nfs/dbraw/zinc/64/62/78/301646278.db2.gz PSAJODGKTDDTBU-UHFFFAOYSA-N -1 0 293.326 3.139 20 70 CGIDRM O=C(/C=C/c1cc2ccccc2o1)NOCc1cccnc1 ZINC000160752778 372273582 /nfs/dbraw/zinc/27/35/82/372273582.db2.gz ORINZDKPTJBDNF-BQYQJAHWSA-N -1 0 294.310 3.089 20 70 CGIDRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccncc2)s1 ZINC000160334853 372239572 /nfs/dbraw/zinc/23/95/72/372239572.db2.gz FUJGTKGVCLFGKH-UHFFFAOYSA-N -1 0 296.417 3.241 20 70 CGIDRM CC(C)CONC(=O)Nc1ccc(OC(C)C)cc1F ZINC000159727359 372174173 /nfs/dbraw/zinc/17/41/73/372174173.db2.gz MXEBBWICPBYJPO-UHFFFAOYSA-N -1 0 284.331 3.322 20 70 CGIDRM O=C(c1cc(F)cc(Cl)c1[O-])N1C[C@H]2CCC[C@@H]2C1 ZINC000159422470 372143247 /nfs/dbraw/zinc/14/32/47/372143247.db2.gz CJWONRMOUHAVAL-RKDXNWHRSA-N -1 0 283.730 3.057 20 70 CGIDRM O=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)c1ccc([O-])c(Cl)c1 ZINC000160616370 526983158 /nfs/dbraw/zinc/98/31/58/526983158.db2.gz PKFMUGADDIZREN-UHOFOFEASA-N -1 0 299.757 3.114 20 70 CGIDRM