smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(O)c([C@H](C)N[C@@H](C)c2nc(C(F)(F)F)cs2)c1 ZINC000279524141 1091917918 /nfs/dbraw/zinc/91/79/18/1091917918.db2.gz OOQMUELZHRFEBN-IUCAKERBSA-N 0 2 374.384 4.066 20 10 FICDLN COC(=O)c1ccc([O-])c([C@H](C)[NH2+][C@@H](C)c2nc(C(F)(F)F)cs2)c1 ZINC000279524141 1091917920 /nfs/dbraw/zinc/91/79/20/1091917920.db2.gz OOQMUELZHRFEBN-IUCAKERBSA-N 0 2 374.384 4.066 20 10 FICDLN O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc(C(F)(F)F)cc1F ZINC000780397445 1115727047 /nfs/dbraw/zinc/72/70/47/1115727047.db2.gz LTJPOMGOCOFNKE-UHFFFAOYSA-N 0 2 369.723 4.004 20 10 FICDLN COCc1cccc(S(=O)(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1 ZINC000171147450 1115843623 /nfs/dbraw/zinc/84/36/23/1115843623.db2.gz QZPWEWDVWRELMB-UHFFFAOYSA-N 0 2 374.487 4.066 20 10 FICDLN O=S(=O)(Nc1nc(-c2cccc(Cl)c2)cs1)c1cccc(F)c1 ZINC000915221688 1120877309 /nfs/dbraw/zinc/87/73/09/1120877309.db2.gz 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/nfs/dbraw/zinc/47/57/83/1122475783.db2.gz LXMWXXNZNWOANG-UHFFFAOYSA-N 0 2 354.840 4.166 20 10 FICDLN Cc1cc(-c2csc(NS(=O)(=O)c3ccc(C)c(C)c3)n2)c(C)o1 ZINC000918196044 1122580493 /nfs/dbraw/zinc/58/04/93/1122580493.db2.gz KPSVKQGJMARFLS-UHFFFAOYSA-N 0 2 362.476 4.438 20 10 FICDLN Cc1cc(-c2csc(NS(=O)(=O)c3cc(C)sc3C)n2)c(C)o1 ZINC000918196431 1122581423 /nfs/dbraw/zinc/58/14/23/1122581423.db2.gz UNQSQWDBDSCFHC-UHFFFAOYSA-N 0 2 368.505 4.499 20 10 FICDLN CC[C@@H]([NH2+]C1CC[NH+]([C@@H](C)c2ccncc2)CC1)c1ccc(C)cc1O ZINC000280149080 1094297419 /nfs/dbraw/zinc/29/74/19/1094297419.db2.gz QBNNFRTWLIEROL-LAUBAEHRSA-N 0 2 353.510 4.362 20 10 FICDLN Cc1cc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)c(C)s1 ZINC000216472316 1095087156 /nfs/dbraw/zinc/08/71/56/1095087156.db2.gz GNDIHJJYEQJESY-UHFFFAOYSA-N 0 2 368.480 4.428 20 10 FICDLN Cc1ccccc1-c1csc(NS(=O)(=O)c2ccc3c(c2)CCC3)n1 ZINC000915222223 1120885438 /nfs/dbraw/zinc/88/54/38/1120885438.db2.gz HUTMAFRUHLNAPH-UHFFFAOYSA-N 0 2 370.499 4.408 20 10 FICDLN 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1125199580 /nfs/dbraw/zinc/19/95/80/1125199580.db2.gz LDMGCANTAPKURT-UHFFFAOYSA-N 0 2 371.896 4.029 20 10 FICDLN Cc1oc2c(ccc([O-])c2C[N@@H+]2CC[C@H](F)C2)c(=O)c1-c1ccccc1 ZINC000840102962 1093393184 /nfs/dbraw/zinc/39/31/84/1093393184.db2.gz IAKLNWQGGBYISR-HNNXBMFYSA-N 0 2 353.393 4.018 20 10 FICDLN Cc1oc2c(ccc([O-])c2C[N@H+]2CC[C@H](F)C2)c(=O)c1-c1ccccc1 ZINC000840102962 1093393194 /nfs/dbraw/zinc/39/31/94/1093393194.db2.gz IAKLNWQGGBYISR-HNNXBMFYSA-N 0 2 353.393 4.018 20 10 FICDLN CC(C)c1ccc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)cc1 ZINC000067744210 1099595499 /nfs/dbraw/zinc/59/54/99/1099595499.db2.gz LWHLUEHLFQMJHZ-UHFFFAOYSA-N 0 2 359.476 4.129 20 10 FICDLN CC(C)Cc1ccc(S(=O)(=O)Nc2nc(-c3cccnc3)cs2)cc1 ZINC000914791697 1120536695 /nfs/dbraw/zinc/53/66/95/1120536695.db2.gz UZWJPAGVSIOGID-UHFFFAOYSA-N 0 2 373.503 4.204 20 10 FICDLN O=S(=O)(Nc1nc(-c2ccco2)cs1)c1ccc2ccccc2c1 ZINC000917897663 1122475886 /nfs/dbraw/zinc/47/58/86/1122475886.db2.gz DPNRZFIFRGHAJA-UHFFFAOYSA-N 0 2 356.428 4.357 20 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