smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(OC2CCCC2)cc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464023083 1068591695 /nfs/dbraw/zinc/59/16/95/1068591695.db2.gz CRTXVZAAPWYMCP-UHFFFAOYSA-N -2 1 458.561 4.828 20 10 JJCDML C[C@@H]1C[C@H](c2ccccc2)[C@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001450700244 1067106662 /nfs/dbraw/zinc/10/66/62/1067106662.db2.gz FIYBRRONPSEMLC-GJYPPUQNSA-N -2 1 456.589 4.661 20 10 JJCDML CC(C)(C)[C@@H]1CCCC[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464653445 1068812518 /nfs/dbraw/zinc/81/25/18/1068812518.db2.gz VPRXWTDXQJSFTB-MAUKXSAKSA-N -2 1 450.626 4.837 20 10 JJCDML CC(C)[C@H]1CC[C@@H](C)C[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464602796 1068796523 /nfs/dbraw/zinc/79/65/23/1068796523.db2.gz FJAQFNQYXKUHAB-JFIYKMOQSA-N -2 1 450.626 4.693 20 10 JJCDML CC(C)(C)[C@@H]1CCCC[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464653437 1068812852 /nfs/dbraw/zinc/81/28/52/1068812852.db2.gz VPRXWTDXQJSFTB-CRAIPNDOSA-N -2 1 450.626 4.837 20 10 JJCDML CC(C)[C@@H]1C[C@H](NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])c2ccccc21 ZINC001454651635 1066315010 /nfs/dbraw/zinc/31/50/10/1066315010.db2.gz SPZBGOZARFTCFH-ICSRJNTNSA-N -2 1 456.589 4.869 20 10 JJCDML C[C@@H]1C[C@@H](c2ccccc2)[C@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001450700251 1067106727 /nfs/dbraw/zinc/10/67/27/1067106727.db2.gz FIYBRRONPSEMLC-JTDSTZFVSA-N -2 1 456.589 4.661 20 10 JJCDML C[C@@H](c1cccc(Cl)c1)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464063013 1068603508 /nfs/dbraw/zinc/60/35/08/1068603508.db2.gz COIVHWFYNBCSHW-ZDUSSCGKSA-N -2 1 450.969 4.741 20 10 JJCDML CC1(C)[C@H](c2ccccc2)CCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001451683132 1067186412 /nfs/dbraw/zinc/18/64/12/1067186412.db2.gz WEPIFNZOFJABBT-IBGZPJMESA-N -2 1 456.589 4.663 20 10 JJCDML CC(C)(C)[C@H]1CCCC[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464653458 1068812755 /nfs/dbraw/zinc/81/27/55/1068812755.db2.gz VPRXWTDXQJSFTB-YJBOKZPZSA-N -2 1 450.626 4.837 20 10 JJCDML C[C@H](c1ccc(Cl)cc1)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001455510012 1066400848 /nfs/dbraw/zinc/40/08/48/1066400848.db2.gz LYNZOWTXPHQPIK-CYBMUJFWSA-N -2 1 450.969 4.741 20 10 JJCDML O=C(Nc1cnccc1-c1ccccc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001447660877 1066838559 /nfs/dbraw/zinc/83/85/59/1066838559.db2.gz LUWPIXMWMSTEKL-UHFFFAOYSA-N -2 1 451.529 4.569 20 10 JJCDML CCN(Cc1ccc(Cl)s1)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001463916768 1068564786 /nfs/dbraw/zinc/56/47/86/1068564786.db2.gz FWDPEOJXXKHHCC-UHFFFAOYSA-N -2 1 456.998 4.632 20 10 JJCDML CCN(Cc1ccccc1Cl)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001441156506 1066011148 /nfs/dbraw/zinc/01/11/48/1066011148.db2.gz VUOCPXLRTWOZBF-UHFFFAOYSA-N -2 1 450.969 4.570 20 10 JJCDML O=C(Nc1ccccc1SC(F)F)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001463740903 1068508730 /nfs/dbraw/zinc/50/87/30/1068508730.db2.gz CWOBGKLFAFCGOZ-UHFFFAOYSA-N -2 1 456.517 4.822 20 10 JJCDML C[C@H](c1cccc(Cl)c1)N(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464063003 1068602934 /nfs/dbraw/zinc/60/29/34/1068602934.db2.gz COIVHWFYNBCSHW-CYBMUJFWSA-N -2 1 450.969 4.741 20 10 JJCDML CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464602803 1068796397 /nfs/dbraw/zinc/79/63/97/1068796397.db2.gz FJAQFNQYXKUHAB-NUJGCVRESA-N -2 1 450.626 4.693 20 10 JJCDML CN(Cc1csc2ccccc12)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001441353341 1066032112 /nfs/dbraw/zinc/03/21/12/1066032112.db2.gz VDUPTWNGEXMOFN-UHFFFAOYSA-N -2 1 458.586 4.741 20 10 JJCDML CC[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(C)(C)c1ccccc1 ZINC001444567400 1066477748 /nfs/dbraw/zinc/47/77/48/1066477748.db2.gz YEKBWUBUTOXZMV-HXUWFJFHSA-N -2 1 458.605 4.741 20 10 JJCDML C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001450700253 1067106967 /nfs/dbraw/zinc/10/69/67/1067106967.db2.gz FIYBRRONPSEMLC-MDZRGWNJSA-N -2 1 456.589 4.661 20 10 JJCDML O=C(Nc1cccc(NC2CCCC2)c1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001454193699 1066252488 /nfs/dbraw/zinc/25/24/88/1066252488.db2.gz MDKCTEAPLKSZPS-UHFFFAOYSA-N -2 1 457.577 4.861 20 10 JJCDML CC[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(C)(C)c1ccccc1 ZINC001444567391 1066477810 /nfs/dbraw/zinc/47/78/10/1066477810.db2.gz YEKBWUBUTOXZMV-FQEVSTJZSA-N -2 1 458.605 4.741 20 10 JJCDML Cc1ccc2c(c1)CN(C(=O)c1cc([N-]S(=O)(=O)c3cccs3)ccc1[O-])C(C)(C)C2 ZINC001450161918 1067056385 /nfs/dbraw/zinc/05/63/85/1067056385.db2.gz GSGYRPPQJDGFCW-UHFFFAOYSA-N -2 1 456.589 4.540 20 10 JJCDML CC1(C)[C@@H](c2ccccc2)CCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001451683135 1067186338 /nfs/dbraw/zinc/18/63/38/1067186338.db2.gz WEPIFNZOFJABBT-LJQANCHMSA-N -2 1 456.589 4.663 20 10 JJCDML O=C(Nc1csc(-c2ccccc2)n1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001452836563 1067256462 /nfs/dbraw/zinc/25/64/62/1067256462.db2.gz DGMFDFSOTUJQTA-UHFFFAOYSA-N -2 1 457.558 4.630 20 10 JJCDML CC(C)(C)[C@H]1CCCC[C@@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464653453 1068812660 /nfs/dbraw/zinc/81/26/60/1068812660.db2.gz VPRXWTDXQJSFTB-QAPCUYQASA-N -2 1 450.626 4.837 20 10 JJCDML CC1(C)C=Cc2cccc(NC(=O)c3cc([N-]S(=O)(=O)c4cccs4)ccc3[O-])c2O1 ZINC001454286478 1066265052 /nfs/dbraw/zinc/26/50/52/1066265052.db2.gz SRPNXZNGCPVFGW-UHFFFAOYSA-N -2 1 456.545 4.691 20 10 JJCDML C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001450700248 1067106905 /nfs/dbraw/zinc/10/69/05/1067106905.db2.gz FIYBRRONPSEMLC-GPMSIDNRSA-N -2 1 456.589 4.661 20 10 JJCDML O=C(Nc1ccc(-c2nccs2)cc1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001440708993 1065968663 /nfs/dbraw/zinc/96/86/63/1065968663.db2.gz XNVDOVZDUGKDAA-UHFFFAOYSA-N -2 1 457.558 4.630 20 10 JJCDML CC(C)[C@@H]1CC[C@@H](C)C[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464602807 1068796311 /nfs/dbraw/zinc/79/63/11/1068796311.db2.gz FJAQFNQYXKUHAB-RYRKJORJSA-N -2 1 450.626 4.693 20 10 JJCDML CC(C)[C@H]1CC[C@@H](C)C[C@H]1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC001464602810 1068796339 /nfs/dbraw/zinc/79/63/39/1068796339.db2.gz FJAQFNQYXKUHAB-SOLBZPMBSA-N -2 1 450.626 4.693 20 10 JJCDML