smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)c(=O)n(C)c(=O)n1C ZINC000001079720 210314059 /nfs/dbraw/zinc/31/40/59/210314059.db2.gz HSZROVAXDMJTDI-UHFFFAOYSA-N -1 1 367.383 -0.400 50 0 FBAAMM COc1ccc(CC[N-]S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1OC ZINC000001185724 483396130 /nfs/dbraw/zinc/39/61/30/483396130.db2.gz NGVDCSVKCFOUMB-UHFFFAOYSA-N -1 1 369.399 -0.090 50 0 FBAAMM CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000001575534 483397063 /nfs/dbraw/zinc/39/70/63/483397063.db2.gz AFWYPMDMDYCKMD-KBPBESRZSA-N -1 1 351.403 -0.006 50 0 FBAAMM C[C@@]1(NC(=O)CCN2CCCCC2)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000002262155 206154180 /nfs/dbraw/zinc/15/41/80/206154180.db2.gz PEQDDGMPOJSINM-WCQYABFASA-N -1 1 368.477 -0.578 50 0 FBAAMM C[C@]1(NC(=O)CCN2CCCCC2)CS(=O)(=O)C[C@@H]1S(=O)(=O)[O-] ZINC000002262156 206153880 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CC(=O)c1ccc([N-]S(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000004270194 206173523 /nfs/dbraw/zinc/17/35/23/206173523.db2.gz GGRIAWYKUPJIBU-UHFFFAOYSA-N -1 1 352.372 -0.330 50 0 FBAAMM Cn1cc(S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)c(=O)n(C)c1=O ZINC000004337551 206177337 /nfs/dbraw/zinc/17/73/37/206177337.db2.gz XGKOKVZFFBIVLO-UHFFFAOYSA-N -1 1 353.356 -0.709 50 0 FBAAMM COc1ccc(CC[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1 ZINC000004337598 483455583 /nfs/dbraw/zinc/45/55/83/483455583.db2.gz FJZUCMKBRYHZQO-UHFFFAOYSA-N -1 1 353.400 -0.386 50 0 FBAAMM C[C@]1(NC(=O)CCN2CCCCC2)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000004792791 483784616 /nfs/dbraw/zinc/78/46/16/483784616.db2.gz PEQDDGMPOJSINM-YPMHNXCESA-N -1 1 368.477 -0.578 50 0 FBAAMM C[C@@]1(NC(=O)CCN2CCCCC2)CS(=O)(=O)C[C@H]1S(=O)(=O)[O-] ZINC000004792796 483784924 /nfs/dbraw/zinc/78/49/24/483784924.db2.gz PEQDDGMPOJSINM-DGCLKSJQSA-N -1 1 368.477 -0.578 50 0 FBAAMM COc1ccc(C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC ZINC000005109023 483890511 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O=C(Cn1[n-]c(=O)ccc1=O)NCC1(N2CCOCC2)CCCCC1 ZINC000008708145 485063832 /nfs/dbraw/zinc/06/38/32/485063832.db2.gz OVEQPLAVYLPEQU-UHFFFAOYSA-N -1 1 350.419 -0.312 50 0 FBAAMM O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)NN1CC(=O)[N-]C1=O ZINC000008922028 204349353 /nfs/dbraw/zinc/34/93/53/204349353.db2.gz ICJCVLOHPIOSQC-UHFFFAOYSA-N -1 1 359.342 -0.874 50 0 FBAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000008990403 204352024 /nfs/dbraw/zinc/35/20/24/204352024.db2.gz KKTJCDDKABRFEX-OLZOCXBDSA-N -1 1 367.379 -0.376 50 0 FBAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000008990404 204351414 /nfs/dbraw/zinc/35/14/14/204351414.db2.gz KKTJCDDKABRFEX-STQMWFEESA-N -1 1 367.379 -0.376 50 0 FBAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000008990405 207253960 /nfs/dbraw/zinc/25/39/60/207253960.db2.gz KKTJCDDKABRFEX-CHWSQXEVSA-N -1 1 367.379 -0.376 50 0 FBAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@H]1CS(=O)(=O)C[C@H]1O ZINC000008990406 485104952 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FBAAMM CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](C(N)=O)C2)o1 ZINC000050848833 484034171 /nfs/dbraw/zinc/03/41/71/484034171.db2.gz RVPVNKKGHUSADI-SNVBAGLBSA-N -1 1 359.404 -0.317 50 0 FBAAMM CN(C)[C@@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccs1 ZINC000052782023 483677201 /nfs/dbraw/zinc/67/72/01/483677201.db2.gz ZLIFECFAKBBTHW-JTQLQIEISA-N -1 1 372.472 -0.273 50 0 FBAAMM CN(C)[C@H](C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccs1 ZINC000052782024 205186930 /nfs/dbraw/zinc/18/69/30/205186930.db2.gz ZLIFECFAKBBTHW-SNVBAGLBSA-N -1 1 372.472 -0.273 50 0 FBAAMM Cn1cc(S(=O)(=O)[N-]CCCOCc2ccccc2)c(=O)n(C)c1=O ZINC000052795112 205187797 /nfs/dbraw/zinc/18/77/97/205187797.db2.gz ZAWQCRGYEJCZCC-UHFFFAOYSA-N -1 1 367.427 -0.031 50 0 FBAAMM Cc1ccccc1OCC[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000056139332 205229103 /nfs/dbraw/zinc/22/91/03/205229103.db2.gz VUGVUEVEFQWEKC-UHFFFAOYSA-N -1 1 353.400 -0.250 50 0 FBAAMM CS(=O)(=O)Nc1cccc(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)c1 ZINC000058157725 221099641 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