smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000013948186 556343776 /nfs/dbraw/zinc/34/37/76/556343776.db2.gz VGDZTYKHWDWWTR-UHFFFAOYSA-N -2 3 448.526 2.785 40 0 IFABHL COc1ccccc1[N-]S(=O)(=O)CCCCS(=O)(=O)[N-]c1ccccc1OC ZINC000016248147 556594195 /nfs/dbraw/zinc/59/41/95/556594195.db2.gz QCFZZDDBUHABJL-UHFFFAOYSA-N -2 3 428.532 2.668 40 0 IFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1C ZINC000020112062 556986522 /nfs/dbraw/zinc/98/65/22/556986522.db2.gz PNNSLKDOZPQXRZ-UHFFFAOYSA-N -2 3 448.526 2.704 40 0 IFABHL CCc1nc(SC(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])n[n-]1 ZINC000408630894 556001710 /nfs/dbraw/zinc/00/17/10/556001710.db2.gz DOUIFWNISQYFHD-IZZDOVSWSA-N -3 3 428.264 2.811 40 0 IFABHL CCc1cc(=O)n2[n-]c([C@@H]3CCCN(C(=O)c4c[n-]c5c(OC)cccc5c4=O)C3)cc2n1 ZINC000100138282 557242210 /nfs/dbraw/zinc/24/22/10/557242210.db2.gz CSHWPLXPKLLBBE-CQSZACIVSA-N -2 3 447.495 2.867 40 0 IFABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000044900383 556677202 /nfs/dbraw/zinc/67/72/02/556677202.db2.gz PTZFXMGMFVAQNV-UHFFFAOYSA-N -2 3 446.510 2.506 40 0 IFABHL CCOC(=O)[C@]([N-]c1ccccc1C(=O)[O-])(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000003067632 569439722 /nfs/dbraw/zinc/43/97/22/569439722.db2.gz DEGHIKUGYZECCM-KRWDZBQOSA-N -2 3 446.403 2.597 40 0 IFABHL CCOC(=O)[C@@]([N-]c1ccccc1C(=O)[O-])(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000003067631 569439735 /nfs/dbraw/zinc/43/97/35/569439735.db2.gz DEGHIKUGYZECCM-QGZVFWFLSA-N -2 3 446.403 2.597 40 0 IFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1F ZINC000030849876 556508467 /nfs/dbraw/zinc/50/84/67/556508467.db2.gz XWDPNZSIWVHVCH-UHFFFAOYSA-N -2 3 437.474 2.831 40 0 IFABHL CC1CCN(c2nc3c(c(=O)[n-]2)CCN(Cc2cn(CC(=O)[O-])c4ccccc24)C3)CC1 ZINC000012117826 521046231 /nfs/dbraw/zinc/04/62/31/521046231.db2.gz MMSRXSJPRMPWPP-UHFFFAOYSA-N -2 3 435.528 2.604 40 0 IFABHL O=C1C(=Cc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)N1Nc1nc([O-])cc(=O)[n-]1 ZINC000001651115 555708221 /nfs/dbraw/zinc/70/82/21/555708221.db2.gz PGWSHZXVGCVESQ-OQLLNIDSSA-N -2 3 442.262 2.530 40 0 IFABHL COc1cccc2c(=O)c(C(=O)N3CCC[C@H](c4cc5nc(C)cc(=O)n5[n-]4)C3)c[n-]c12 ZINC000019116781 556699840 /nfs/dbraw/zinc/69/98/40/556699840.db2.gz HNZBLHVTFXDXRD-AWEZNQCLSA-N -2 3 433.468 2.613 40 0 IFABHL O=S(=O)(Cc1ccccc1Cl)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000059291779 556797287 /nfs/dbraw/zinc/79/72/87/556797287.db2.gz QMIKZPALFILDHZ-UHFFFAOYSA-N -2 3 438.918 2.873 40 0 IFABHL CCc1nc(SC(=Cc2cc(I)c([O-])c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630498 556001414 /nfs/dbraw/zinc/00/14/14/556001414.db2.gz ANVJVTXLCAGJPY-POHAHGRESA-N -2 3 447.254 2.904 40 0 IFABHL O=c1cc([O-])n(-n2c([O-])cc(=O)n(-c3ccccc3)c2=S)c(=S)n1-c1ccccc1 ZINC000008873425 569291726 /nfs/dbraw/zinc/29/17/26/569291726.db2.gz PNSVUBWQWVPMCX-UHFFFAOYSA-N -2 3 438.490 2.773 40 0 IFABHL O=c1cc([O-])n(-n2c(=O)cc([O-])n(-c3ccccc3)c2=S)c(=S)n1-c1ccccc1 ZINC000008873425 569291727 /nfs/dbraw/zinc/29/17/27/569291727.db2.gz PNSVUBWQWVPMCX-UHFFFAOYSA-N -2 3 438.490 2.773 40 0 IFABHL O=c1cc([O-])n(-c2ccccc2)c(=S)n1-n1c(=O)cc([O-])n(-c2ccccc2)c1=S ZINC000008873425 569291729 /nfs/dbraw/zinc/29/17/29/569291729.db2.gz PNSVUBWQWVPMCX-UHFFFAOYSA-N -2 3 438.490 2.773 40 0 IFABHL O=C1C(=Cc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)N1Nc1nc([O-])cc(=O)[n-]1 ZINC000005838666 556067665 /nfs/dbraw/zinc/06/76/65/556067665.db2.gz PGWSHZXVGCVESQ-DHDCSXOGSA-N -2 3 442.262 2.530 40 0 IFABHL O=S(=O)(Cc1ccc(Cl)cc1)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000059244738 556795538 /nfs/dbraw/zinc/79/55/38/556795538.db2.gz NYOKMAYQUKWEFQ-UHFFFAOYSA-N -2 3 438.918 2.873 40 0 IFABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000019933575 556949920 /nfs/dbraw/zinc/94/99/20/556949920.db2.gz CNIJIPPXWCLYIO-UHFFFAOYSA-N -2 3 446.510 2.506 40 0 IFABHL CCc1cc(=O)n2[n-]c([C@H]3CCCN(C(=O)c4c[n-]c5c(OC)cccc5c4=O)C3)cc2n1 ZINC000100138287 557242311 /nfs/dbraw/zinc/24/23/11/557242311.db2.gz CSHWPLXPKLLBBE-AWEZNQCLSA-N -2 3 447.495 2.867 40 0 IFABHL COc1cccc2c(=O)c(C(=O)N3CCC[C@@H](c4cc5nc(C)cc(=O)n5[n-]4)C3)c[n-]c12 ZINC000019116778 556699932 /nfs/dbraw/zinc/69/99/32/556699932.db2.gz HNZBLHVTFXDXRD-CQSZACIVSA-N -2 3 433.468 2.613 40 0 IFABHL CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020454953 525227379 /nfs/dbraw/zinc/22/73/79/525227379.db2.gz OIPYOZJWBYWPBI-UHFFFAOYSA-N -2 3 446.510 2.506 40 0 IFABHL CCc1nc(SC(=Cc2cc(Br)c(N3CCOCC3)o2)C(=O)[O-])n[n-]1 ZINC000408632865 556004897 /nfs/dbraw/zinc/00/48/97/556004897.db2.gz ULMJBWJUHUHXOL-FLIBITNWSA-N -2 3 429.296 2.777 40 0 IFABHL CCOC(=O)[C@@]([N-]c1ccccc1OC)([N-]S(=O)(=O)c1ccccc1)C(F)(F)F ZINC000003103511 556522811 /nfs/dbraw/zinc/52/28/11/556522811.db2.gz RBZARVNOGWPRCS-QGZVFWFLSA-N -2 3 432.420 2.907 40 0 IFABHL COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(I)c1[O-] ZINC000408631811 556003325 /nfs/dbraw/zinc/00/33/25/556003325.db2.gz LWOMHSJMGJZTSB-YHYXMXQVSA-N -2 3 434.211 2.915 40 0 IFABHL CCOC(=O)[C@]([N-]c1ccccc1OC)([N-]S(=O)(=O)c1ccccc1)C(F)(F)F ZINC000003103512 556522926 /nfs/dbraw/zinc/52/29/26/556522926.db2.gz RBZARVNOGWPRCS-KRWDZBQOSA-N -2 3 432.420 2.907 40 0 IFABHL Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccccc3F)cc2)n1 ZINC000044885903 556675571 /nfs/dbraw/zinc/67/55/71/556675571.db2.gz BLYXJXQVFZEXKA-UHFFFAOYSA-N -2 3 436.490 2.667 40 0 IFABHL O=S(=O)(Cc1cccc(Cl)c1)[N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000022523241 527192827 /nfs/dbraw/zinc/19/28/27/527192827.db2.gz XXTMRFYFVUNWMA-UHFFFAOYSA-N -2 3 438.918 2.873 40 0 IFABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1OC ZINC000030853286 556509293 /nfs/dbraw/zinc/50/92/93/556509293.db2.gz ZCRDVBYSBYPMGJ-UHFFFAOYSA-N -2 3 449.510 2.700 40 0 IFABHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000020108919 556984596 /nfs/dbraw/zinc/98/45/96/556984596.db2.gz JGLSYFLJRXKFSC-UHFFFAOYSA-N -2 3 446.510 2.642 40 0 IFABHL COc1ccc(CCNC(=O)CSc2nc([O-])c(CCC(C)C)c(=O)[n-]2)cc1OC ZINC000008677545 556844229 /nfs/dbraw/zinc/84/42/29/556844229.db2.gz DUGAITCMAKNUMW-UHFFFAOYSA-N -2 3 435.546 2.532 40 0 IFABHL