smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)COc1cc(C(=O)[O-])cc(F)c1F ZINC000095732436 187326242 /nfs/dbraw/zinc/32/62/42/187326242.db2.gz RHYBXBJGDLRTLI-UHFFFAOYSA-N -1 0 230.210 2.698 30 0 BFACRM O=C([O-])c1c(F)c(Cl)cc(F)c1Cl ZINC000067800177 383914059 /nfs/dbraw/zinc/91/40/59/383914059.db2.gz WPPSGZAMTMJKIJ-UHFFFAOYSA-N -1 0 226.993 2.970 30 0 BFACRM CC(C)COc1c(F)cc(F)cc1C(=O)[O-] ZINC000095732450 187326788 /nfs/dbraw/zinc/32/67/88/187326788.db2.gz MOJRQLVGMKMWSD-UHFFFAOYSA-N -1 0 230.210 2.698 30 0 BFACRM CC(C)[C@H](C(=O)[O-])c1ccc(F)c(F)c1 ZINC000034553162 187257117 /nfs/dbraw/zinc/25/71/17/187257117.db2.gz MZKVAEWLLCKSJX-JTQLQIEISA-N -1 0 214.211 2.789 30 0 BFACRM O=Cc1ccc(-c2ccc(C(=O)[O-])s2)s1 ZINC000002458579 388457583 /nfs/dbraw/zinc/45/75/83/388457583.db2.gz CENUSKFLSKYNJS-UHFFFAOYSA-N -1 0 238.289 2.987 30 0 BFACRM Cc1nn(Cc2ccccc2C)c(C)c1C(=O)[O-] ZINC000036778103 179294088 /nfs/dbraw/zinc/29/40/88/179294088.db2.gz SVACRVRNYPSOSD-UHFFFAOYSA-N -1 0 244.294 2.555 30 0 BFACRM Cc1ccc(C(=O)[O-])cc1OCC(C)C ZINC000042227774 383904141 /nfs/dbraw/zinc/90/41/41/383904141.db2.gz NVZDMSJKHMTRAF-UHFFFAOYSA-N -1 0 208.257 2.728 30 0 BFACRM CC(C)[C@@H](C(=O)[O-])c1ccc(F)c(F)c1 ZINC000034553163 167346827 /nfs/dbraw/zinc/34/68/27/167346827.db2.gz MZKVAEWLLCKSJX-SNVBAGLBSA-N -1 0 214.211 2.789 30 0 BFACRM COc1cccc([C@H](C(=O)[O-])C(C)C)c1 ZINC000019726451 175292663 /nfs/dbraw/zinc/29/26/63/175292663.db2.gz MJGOQSIKBQCAJZ-LLVKDONJSA-N -1 0 208.257 2.519 30 0 BFACRM CC(C)COc1cc(F)cc(C(=O)[O-])c1 ZINC000095732479 187326730 /nfs/dbraw/zinc/32/67/30/187326730.db2.gz OVKCZPSWSRIZGY-UHFFFAOYSA-N -1 0 212.220 2.559 30 0 BFACRM Cc1nc(-c2ccc(C(=O)[O-])cc2)oc1C ZINC000019726783 384535613 /nfs/dbraw/zinc/53/56/13/384535613.db2.gz FKNSFXRDSCZSIG-UHFFFAOYSA-N -1 0 217.224 2.657 30 0 BFACRM CC(C)[C@@H](C(=O)[O-])c1cc(F)ccc1F ZINC000055242356 491066760 /nfs/dbraw/zinc/06/67/60/491066760.db2.gz NCLGZIDSOVGCSN-SNVBAGLBSA-N -1 0 214.211 2.789 30 0 BFACRM O=C([O-])[C@@H](Nc1ccccc1)c1cccs1 ZINC000004244918 360460906 /nfs/dbraw/zinc/46/09/06/360460906.db2.gz QETJEIGOOSANOF-NSHDSACASA-N -1 0 233.292 2.986 30 0 BFACRM O=C([O-])[C@H](Nc1ccccc1)c1cccs1 ZINC000004244919 360461226 /nfs/dbraw/zinc/46/12/26/360461226.db2.gz QETJEIGOOSANOF-LLVKDONJSA-N -1 0 233.292 2.986 30 0 BFACRM CCCCc1onc(C(C)C)c1C(=O)[O-] ZINC000039315213 169032118 /nfs/dbraw/zinc/03/21/18/169032118.db2.gz GVZZRKSXALRIGU-UHFFFAOYSA-N -1 0 211.261 2.839 30 0 BFACRM COc1ccccc1NC1(C(=O)[O-])CCCCC1 ZINC000004244808 175337164 /nfs/dbraw/zinc/33/71/64/175337164.db2.gz AHLNXIFATXWNHW-UHFFFAOYSA-N -1 0 249.310 2.895 30 0 BFACRM CC(C)[C@H](C(=O)[O-])c1ccc(F)cc1F ZINC000055237954 491066707 /nfs/dbraw/zinc/06/67/07/491066707.db2.gz NGCCMALPMHCCDI-JTQLQIEISA-N -1 0 214.211 2.789 30 0 BFACRM CC(C)[C@@H](C(=O)[O-])c1cccc(F)c1F ZINC000069640289 357344523 /nfs/dbraw/zinc/34/45/23/357344523.db2.gz KCOCQKFNSXQYAL-SECBINFHSA-N -1 0 214.211 2.789 30 0 BFACRM CC(C)COc1cc(C(=O)[O-])ccc1F ZINC000095732462 387002421 /nfs/dbraw/zinc/00/24/21/387002421.db2.gz VNDLLMBRNSSSRT-UHFFFAOYSA-N -1 0 212.220 2.559 30 0 BFACRM COc1cccc(N[C@H](C(=O)[O-])C2CCCC2)c1 ZINC000050272732 357340319 /nfs/dbraw/zinc/34/03/19/357340319.db2.gz FOEZXCBDRODDLW-ZDUSSCGKSA-N -1 0 249.310 2.751 30 0 BFACRM Cc1cc(OCC(C)C)ccc1C(=O)[O-] ZINC000071453480 178209232 /nfs/dbraw/zinc/20/92/32/178209232.db2.gz VSODFLPOYKGWRP-UHFFFAOYSA-N -1 0 208.257 2.728 30 0 BFACRM O=C([O-])c1c(F)c(F)cc(Cl)c1Cl ZINC000067800190 187767897 /nfs/dbraw/zinc/76/78/97/187767897.db2.gz FJCBZAPTIBDPQA-UHFFFAOYSA-N -1 0 226.993 2.970 30 0 BFACRM O=C([O-])c1ccc(Cl)c(Cl)c1F ZINC000067802844 383949887 /nfs/dbraw/zinc/94/98/87/383949887.db2.gz HLDZSXDWETXHLY-UHFFFAOYSA-N -1 0 209.003 2.831 30 0 BFACRM Cc1ccc(OCC(C)C)c(C(=O)[O-])c1 ZINC000031892982 388610374 /nfs/dbraw/zinc/61/03/74/388610374.db2.gz KLVZWXIPCOTWIU-UHFFFAOYSA-N -1 0 208.257 2.728 30 0 BFACRM CC(C)[C@@H](C(=O)[O-])c1ccc(F)cc1F ZINC000055237957 491066799 /nfs/dbraw/zinc/06/67/99/491066799.db2.gz NGCCMALPMHCCDI-SNVBAGLBSA-N -1 0 214.211 2.789 30 0 BFACRM COc1cccc(N[C@@H](C(=O)[O-])C2CCCC2)c1 ZINC000050272733 357340807 /nfs/dbraw/zinc/34/08/07/357340807.db2.gz FOEZXCBDRODDLW-CYBMUJFWSA-N -1 0 249.310 2.751 30 0 BFACRM Cc1cc([S@](=O)[O-])c(C)cc1Cl ZINC000095483758 178275294 /nfs/dbraw/zinc/27/52/94/178275294.db2.gz IJWQILWXAHTXNE-UHFFFAOYSA-N -1 0 204.678 2.537 30 0 BFACRM Cc1nn(Cc2cccc(C)c2)c(C)c1C(=O)[O-] ZINC000036778107 179110015 /nfs/dbraw/zinc/11/00/15/179110015.db2.gz OPTGZLJSEDGOTK-UHFFFAOYSA-N -1 0 244.294 2.555 30 0 BFACRM CC(C)[C@H](C(=O)[O-])c1cccc(F)c1F ZINC000069640284 357344214 /nfs/dbraw/zinc/34/42/14/357344214.db2.gz KCOCQKFNSXQYAL-VIFPVBQESA-N -1 0 214.211 2.789 30 0 BFACRM COc1cccc([C@@H](C(=O)[O-])C(C)C)c1 ZINC000019726452 175285952 /nfs/dbraw/zinc/28/59/52/175285952.db2.gz MJGOQSIKBQCAJZ-NSHDSACASA-N -1 0 208.257 2.519 30 0 BFACRM CC(C)[C@H](C(=O)[O-])c1cc(F)ccc1F ZINC000055242353 491066756 /nfs/dbraw/zinc/06/67/56/491066756.db2.gz NCLGZIDSOVGCSN-JTQLQIEISA-N -1 0 214.211 2.789 30 0 BFACRM