smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC[C@@H]1O[C@H](n2cnc3c2nc[n-]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000002083402 206257317 /nfs/dbraw/zinc/25/73/17/206257317.db2.gz SFEQTFDQPJQUJM-SDPXSBNPSA-N -1 3 394.340 -0.557 50 0 GBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2nccs2)C1 ZINC000002498900 203948310 /nfs/dbraw/zinc/94/83/10/203948310.db2.gz NISNGOWXHMKIRB-VIFPVBQESA-N -1 3 399.454 -0.132 50 0 GBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCC2)C1 ZINC000002498931 209368563 /nfs/dbraw/zinc/36/85/63/209368563.db2.gz LURCRMKVPMSXHX-NSHDSACASA-N -1 3 384.458 -0.169 50 0 GBAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccco2)C1 ZINC000002498933 209368072 /nfs/dbraw/zinc/36/80/72/209368072.db2.gz HYQZBEVISDBKSK-LLVKDONJSA-N -1 3 396.425 -0.318 50 0 GBAAHM COc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)CC1 ZINC000002926007 209399027 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/nfs/dbraw/zinc/33/17/56/570331756.db2.gz USQWVRSUDLEFLR-UHFFFAOYSA-N -1 3 396.477 -0.705 50 0 GBAAHM COc1ccc(S(=O)(=O)[N-]Cc2nc(OC)nc(OC)n2)cc1C(N)=O ZINC000575608830 570331867 /nfs/dbraw/zinc/33/18/67/570331867.db2.gz YQNYIPVHIWYBBY-UHFFFAOYSA-N -1 3 383.386 -0.525 50 0 GBAAHM COc1ccc(S(=O)(=O)N2CC(Cn3c([O-])coc3=O)C2)cc1C(N)=O ZINC000575615775 570355414 /nfs/dbraw/zinc/35/54/14/570355414.db2.gz HZVBDSUQXJWJCA-UHFFFAOYSA-N -1 3 383.382 -0.607 50 0 GBAAHM