smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000002865660 552205197 /nfs/dbraw/zinc/20/51/97/552205197.db2.gz ZWZYMIYZZHSEOS-UHFFFAOYSA-N -3 1 536.540 2.702 50 0 KFAAML COc1cc(OC)c(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000003181281 552300627 /nfs/dbraw/zinc/30/06/27/552300627.db2.gz CSEWGNILBDVHHT-UHFFFAOYSA-N -3 1 536.540 2.702 50 0 KFAAML CCc1nnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)s1 ZINC000012413628 553364521 /nfs/dbraw/zinc/36/45/21/553364521.db2.gz NVHUWGNLGDBGCT-UHFFFAOYSA-N -2 1 511.632 2.616 50 0 KFAAML O=C([O-])c1cc(N2CCN(c3ncccn3)CC2)nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc21 ZINC000032985145 553885511 /nfs/dbraw/zinc/88/55/11/553885511.db2.gz ROFGTDNMBHJMSZ-UHFFFAOYSA-N -2 1 508.535 2.990 50 0 KFAAML O=C([O-])c1cc(N2CCN(c3ncccn3)CC2)nc2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc21 ZINC000032985245 553886186 /nfs/dbraw/zinc/88/61/86/553886186.db2.gz BLJFBFSKZBUVKT-UHFFFAOYSA-N -2 1 508.535 2.990 50 0 KFAAML CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4)ccc3n2)CC1 ZINC000033256335 553915237 /nfs/dbraw/zinc/91/52/37/553915237.db2.gz VNQATFHHZWSTRP-UHFFFAOYSA-N -2 1 525.631 2.772 50 0 KFAAML CC(C)(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4)ccc3n2)CC1 ZINC000033256338 553915209 /nfs/dbraw/zinc/91/52/09/553915209.db2.gz VBKNHFHYMSESPK-UHFFFAOYSA-N -2 1 525.631 2.771 50 0 KFAAML Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(CC(=O)NC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033256380 553915545 /nfs/dbraw/zinc/91/55/45/553915545.db2.gz SQXMVUNZOLRVSS-UHFFFAOYSA-N -2 1 525.631 2.689 50 0 KFAAML CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4C)ccc3n2)CC1 ZINC000033256381 553915620 /nfs/dbraw/zinc/91/56/20/553915620.db2.gz QMSABPNKKAOGFN-UHFFFAOYSA-N -2 1 525.631 2.690 50 0 KFAAML CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(C)c4)ccc3n2)CC1 ZINC000033256395 553915657 /nfs/dbraw/zinc/91/56/57/553915657.db2.gz IGJXYONICWRXFU-UHFFFAOYSA-N -2 1 525.631 2.690 50 0 KFAAML COc1ccc(-c2oc3c(CC=C(C)C)c([O-])cc([O-])c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000070455423 553593926 /nfs/dbraw/zinc/59/39/26/553593926.db2.gz NGMYNFJANBHLKA-LVKFHIPRSA-N -2 1 514.527 2.595 50 0 biogenic,in-vitro KFAAML Cc1cccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CC(=O)NC(C)C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000096355849 553752904 /nfs/dbraw/zinc/75/29/04/553752904.db2.gz PTBJNHCXNUDRNF-UHFFFAOYSA-N -2 1 525.631 2.689 50 0 KFAAML CC(C)(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000101733169 554833508 /nfs/dbraw/zinc/83/35/08/554833508.db2.gz IPLPSETURKWSKM-UHFFFAOYSA-N -2 1 543.621 2.910 50 0 KFAAML CC(C)(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(F)c4)ccc3n2)CC1 ZINC000101733175 554833466 /nfs/dbraw/zinc/83/34/66/554833466.db2.gz ZQRVPTRZSCWBJC-UHFFFAOYSA-N -2 1 543.621 2.910 50 0 KFAAML Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CC(=O)NC(C)C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000101910067 554849425 /nfs/dbraw/zinc/84/94/25/554849425.db2.gz UBFQNUVQEKBMTA-UHFFFAOYSA-N -2 1 539.658 2.997 50 0 KFAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CC(=O)NC(C)C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000101910072 554849444 /nfs/dbraw/zinc/84/94/44/554849444.db2.gz XINYEYVMRKBWLI-UHFFFAOYSA-N -2 1 539.658 2.997 50 0 KFAAML CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1 ZINC000101910092 554849469 /nfs/dbraw/zinc/84/94/69/554849469.db2.gz JQAJEMRZJKLXIG-UHFFFAOYSA-N -2 1 547.584 2.659 50 0 KFAAML CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000101910096 554849456 /nfs/dbraw/zinc/84/94/56/554849456.db2.gz XHQHLIIDTMWKME-UHFFFAOYSA-N -2 1 529.594 2.520 50 0 KFAAML CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(F)c4)ccc3n2)CC1 ZINC000101910103 554849506 /nfs/dbraw/zinc/84/95/06/554849506.db2.gz HDPHACAKLVSYJP-UHFFFAOYSA-N -2 1 529.594 2.520 50 0 KFAAML CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000102314063 554910179 /nfs/dbraw/zinc/91/01/79/554910179.db2.gz XFROOCNMEYRNQR-UHFFFAOYSA-N -2 1 543.621 2.911 50 0 KFAAML CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000102314066 554910257 /nfs/dbraw/zinc/91/02/57/554910257.db2.gz CCARSHJGSUXWRN-UHFFFAOYSA-N -2 1 529.594 2.521 50 0 KFAAML CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(C)ccc4C)ccc3n2)CC1 ZINC000102314282 554910552 /nfs/dbraw/zinc/91/05/52/554910552.db2.gz RSCURNSFGRXNQP-UHFFFAOYSA-N -2 1 539.658 2.999 50 0 KFAAML CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(F)c4)ccc3n2)CC1 ZINC000102314558 554910831 /nfs/dbraw/zinc/91/08/31/554910831.db2.gz HWRGTSIVNOBKNR-UHFFFAOYSA-N -2 1 543.621 2.911 50 0 KFAAML CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(F)c4)ccc3n2)CC1 ZINC000102314563 554910724 /nfs/dbraw/zinc/91/07/24/554910724.db2.gz YNOHGSVDWOSQDC-UHFFFAOYSA-N -2 1 529.594 2.521 50 0 KFAAML O=C([O-])c1cc(N2CCN(CC(=O)N3CCCC3)CC2)nc2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc21 ZINC000102314568 554910800 /nfs/dbraw/zinc/91/08/00/554910800.db2.gz AHWBBOGRZZFYBA-UHFFFAOYSA-N -2 1 541.605 2.617 50 0 KFAAML Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000102314622 554911102 /nfs/dbraw/zinc/91/11/02/554911102.db2.gz NUHSTVRRYCPPHN-UHFFFAOYSA-N -2 1 537.642 2.787 50 0 KFAAML Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(CC(=O)NC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000102314695 554911060 /nfs/dbraw/zinc/91/10/60/554911060.db2.gz QJPWDKCJEXACFN-UHFFFAOYSA-N -2 1 543.621 2.828 50 0 KFAAML CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4C)ccc3n2)CC1 ZINC000102314701 554911039 /nfs/dbraw/zinc/91/10/39/554911039.db2.gz JLSDPSJFRXTEOH-UHFFFAOYSA-N -2 1 543.621 2.830 50 0 KFAAML CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1 ZINC000102314752 554911095 /nfs/dbraw/zinc/91/10/95/554911095.db2.gz NMPBDNWDCACXEW-UHFFFAOYSA-N -2 1 547.584 2.660 50 0 KFAAML CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(C)cc(C)c4)ccc3n2)CC1 ZINC000102314894 554911416 /nfs/dbraw/zinc/91/14/16/554911416.db2.gz NUVGKMRYKWZPMK-UHFFFAOYSA-N -2 1 539.658 2.999 50 0 KFAAML O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(S(=O)(=O)c3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)c(O)c3)cc1[O-])C2=O ZINC000150491140 1059763949 /nfs/dbraw/zinc/76/39/49/1059763949.db2.gz HPTWXSUJHIMJOY-UHFFFAOYSA-N -2 1 628.527 2.928 50 0 KFAAML COc1ccc([C@@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000888089898 1059077191 /nfs/dbraw/zinc/07/71/91/1059077191.db2.gz OLSRKKVEPIVIEE-GOSISDBHSA-N -2 1 540.525 2.655 50 0 KFAAML COc1ccc([C@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000888089899 1059077126 /nfs/dbraw/zinc/07/71/26/1059077126.db2.gz OLSRKKVEPIVIEE-SFHVURJKSA-N -2 1 540.525 2.655 50 0 KFAAML