smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1 ZINC000002396455 552110160 /nfs/dbraw/zinc/11/01/60/552110160.db2.gz WACUPPVBWRDISX-MZKUHISZSA-N -2 3 532.549 4.242 40 0 KIABHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)c3ccc([N-]S(=O)(=O)c4ccc(NC(C)=O)cc4)cc3)cc2)cc1 ZINC000004522186 552462309 /nfs/dbraw/zinc/46/23/09/552462309.db2.gz JENRIVYZOJDQRA-UHFFFAOYSA-N -2 3 642.737 4.038 40 0 KIABHL O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc([O-])cc2O[C@H]1c1ccc(O)cc1 ZINC000005838166 560203394 /nfs/dbraw/zinc/20/33/94/560203394.db2.gz RNQBLQALVMHBKH-ZDIDPRFDSA-N -2 3 542.496 4.486 40 0 biogenic,in-vitro KIABHL O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@H]1C(=O)c2c(O)cc([O-])cc2O[C@@H]1c1ccc(O)cc1 ZINC000005838168 560203391 /nfs/dbraw/zinc/20/33/91/560203391.db2.gz RNQBLQALVMHBKH-RPQLRNILSA-N -2 3 542.496 4.486 40 0 biogenic,in-vitro KIABHL O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@H]1C(=O)c2c(O)cc([O-])cc2O[C@H]1c1ccc(O)cc1 ZINC000005838170 560203384 /nfs/dbraw/zinc/20/33/84/560203384.db2.gz RNQBLQALVMHBKH-ATACATFBSA-N -2 3 542.496 4.486 40 0 biogenic,in-vitro KIABHL CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cc1 ZINC000014153632 553503601 /nfs/dbraw/zinc/50/36/01/553503601.db2.gz QSODVRZHNIMNTN-UHFFFAOYSA-N -2 3 514.412 4.418 40 0 KIABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000014155228 553504916 /nfs/dbraw/zinc/50/49/16/553504916.db2.gz WANFBIZKRVMLAU-UHFFFAOYSA-N -2 3 514.412 4.418 40 0 KIABHL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000020039079 553668231 /nfs/dbraw/zinc/66/82/31/553668231.db2.gz GFWKGXKINYMVMO-UHFFFAOYSA-N -2 3 520.032 4.377 40 0 KIABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1 ZINC000020046849 553670192 /nfs/dbraw/zinc/67/01/92/553670192.db2.gz ZZQXSXUABLQVFE-UHFFFAOYSA-N -2 3 509.005 4.178 40 0 KIABHL O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1 ZINC000020110347 553693341 /nfs/dbraw/zinc/69/33/41/553693341.db2.gz APNQYEQNXXZAOX-UHFFFAOYSA-N -2 3 506.005 4.068 40 0 KIABHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)c1 ZINC000020454070 553652207 /nfs/dbraw/zinc/65/22/07/553652207.db2.gz LGHCGDNZJQXRTN-UHFFFAOYSA-N -2 3 508.021 4.381 40 0 KIABHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000020454488 553652653 /nfs/dbraw/zinc/65/26/53/553652653.db2.gz OIPQWWDJRKDHKR-UHFFFAOYSA-N -2 3 520.032 4.377 40 0 KIABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)n1 ZINC000020456402 553653180 /nfs/dbraw/zinc/65/31/80/553653180.db2.gz WPPOYWGJKROHQE-UHFFFAOYSA-N -2 3 501.417 4.143 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)cc1C ZINC000020460739 553655538 /nfs/dbraw/zinc/65/55/38/553655538.db2.gz CAOFORYSBSOPQT-UHFFFAOYSA-N -2 3 508.021 4.381 40 0 KIABHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)c1 ZINC000020486630 553659227 /nfs/dbraw/zinc/65/92/27/553659227.db2.gz VDOJFLXYRPQXJK-UHFFFAOYSA-N -2 3 513.641 4.340 40 0 KIABHL Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)ccc1N1CCCC1=O ZINC000020490569 553660654 /nfs/dbraw/zinc/66/06/54/553660654.db2.gz WUUHDKGKYCQBJO-UHFFFAOYSA-N -2 3 520.032 4.377 40 0 KIABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)c(Cl)c1 ZINC000022524920 553744409 /nfs/dbraw/zinc/74/44/09/553744409.db2.gz AQULDBLPCYOFDU-UHFFFAOYSA-N -2 3 514.412 4.418 40 0 KIABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n1 ZINC000022530564 553745457 /nfs/dbraw/zinc/74/54/57/553745457.db2.gz XOBYMVMBDVTXCY-UHFFFAOYSA-N -2 3 501.417 4.143 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1Cl ZINC000030755954 553856914 /nfs/dbraw/zinc/85/69/14/553856914.db2.gz LMQBWCYXJILJDE-UHFFFAOYSA-N -2 3 520.032 4.377 40 0 KIABHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)cc1 ZINC000030756828 553856833 /nfs/dbraw/zinc/85/68/33/553856833.db2.gz WAGLOBJDCNBJSF-UHFFFAOYSA-N -2 3 508.021 4.381 40 0 KIABHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 ZINC000030869579 553860157 /nfs/dbraw/zinc/86/01/57/553860157.db2.gz VSFJWGXFHQCNDG-UHFFFAOYSA-N -2 3 513.641 4.340 40 0 KIABHL O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1 ZINC000038754563 554275962 /nfs/dbraw/zinc/27/59/62/554275962.db2.gz YGZOUKNNNILDFW-UHFFFAOYSA-N -2 3 506.005 4.068 40 0 KIABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1Cl ZINC000038755672 554276589 /nfs/dbraw/zinc/27/65/89/554276589.db2.gz GOFVPIFDYSJHDF-UHFFFAOYSA-N -2 3 514.412 4.418 40 0 KIABHL Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)ccc1N1CCCC1=O ZINC000038757269 554277009 /nfs/dbraw/zinc/27/70/09/554277009.db2.gz XGFQWFJFISKADD-UHFFFAOYSA-N -2 3 520.032 4.377 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)c(C)c1 ZINC000044841639 554304139 /nfs/dbraw/zinc/30/41/39/554304139.db2.gz UXUJPAISRZYKPY-UHFFFAOYSA-N -2 3 513.641 4.340 40 0 KIABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)cc1 ZINC000044850332 554305291 /nfs/dbraw/zinc/30/52/91/554305291.db2.gz MMFGCNFNCWWJQO-UHFFFAOYSA-N -2 3 509.005 4.178 40 0 KIABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 ZINC000044880600 554307356 /nfs/dbraw/zinc/30/73/56/554307356.db2.gz CKQZLUMXLSAFIC-UHFFFAOYSA-N -2 3 501.417 4.143 40 0 KIABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)n1 ZINC000044900045 554308536 /nfs/dbraw/zinc/30/85/36/554308536.db2.gz WHNDOMDWKLDDMU-UHFFFAOYSA-N -2 3 510.597 4.487 40 0 KIABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)cc1 ZINC000059852880 554453000 /nfs/dbraw/zinc/45/30/00/554453000.db2.gz DQHHTJURUBBPBD-UHFFFAOYSA-N -2 3 529.640 4.122 40 0 KIABHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)ccc2C)cc1 ZINC000059852976 554453317 /nfs/dbraw/zinc/45/33/17/554453317.db2.gz BZRXGBJGFXTNGF-UHFFFAOYSA-N -2 3 551.650 4.256 40 0 KIABHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)c2C)cc1 ZINC000059853088 554453504 /nfs/dbraw/zinc/45/35/04/554453504.db2.gz MTLZRNOMFQNAMM-UHFFFAOYSA-N -2 3 551.650 4.256 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1N1CCCC1=O ZINC000059923996 554474839 /nfs/dbraw/zinc/47/48/39/554474839.db2.gz QBNBNLNAOUANGN-UHFFFAOYSA-N -2 3 529.640 4.040 40 0 KIABHL Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000059924805 554476190 /nfs/dbraw/zinc/47/61/90/554476190.db2.gz QZQUTKAYKZSQIR-UHFFFAOYSA-N -2 3 522.608 4.244 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1N1CCCC1=O ZINC000060028161 554490444 /nfs/dbraw/zinc/49/04/44/554490444.db2.gz HEWBXHXMYGBHEQ-UHFFFAOYSA-N -2 3 580.482 4.186 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2C)c(C)c1 ZINC000060028163 554490874 /nfs/dbraw/zinc/49/08/74/554490874.db2.gz GHKHMTHSYPCYBI-UHFFFAOYSA-N -2 3 551.650 4.256 40 0 KIABHL O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000060028192 554491087 /nfs/dbraw/zinc/49/10/87/554491087.db2.gz UWAUVZIRADOOFZ-UHFFFAOYSA-N -2 3 550.456 4.178 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2C)cc1C ZINC000060028528 554493194 /nfs/dbraw/zinc/49/31/94/554493194.db2.gz OBJCWVRHPGYAPE-UHFFFAOYSA-N -2 3 551.650 4.256 40 0 KIABHL Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)c(Cl)c3)cc2)n1 ZINC000060028570 554493473 /nfs/dbraw/zinc/49/34/73/554493473.db2.gz IWIDYVKVXMKBSN-UHFFFAOYSA-N -2 3 558.041 4.292 40 0 KIABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000060028692 554494827 /nfs/dbraw/zinc/49/48/27/554494827.db2.gz UVAKRVGEVMZSON-UHFFFAOYSA-N -2 3 528.530 4.235 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)cc1N1CCCC1=O ZINC000060028767 554495255 /nfs/dbraw/zinc/49/52/55/554495255.db2.gz ZRUDVMBGNALMAT-UHFFFAOYSA-N -2 3 550.058 4.385 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)cc1N1CCCC1=O ZINC000060028795 554495668 /nfs/dbraw/zinc/49/56/68/554495668.db2.gz XBFVNZIUYVOXBG-UHFFFAOYSA-N -2 3 529.640 4.040 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)ccc2C)cc1 ZINC000060028833 554495842 /nfs/dbraw/zinc/49/58/42/554495842.db2.gz JZIODJZJJGYWSR-UHFFFAOYSA-N -2 3 551.650 4.256 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1N1CCCC1=O ZINC000060028862 554496287 /nfs/dbraw/zinc/49/62/87/554496287.db2.gz ZORMXCSLRORKPT-UHFFFAOYSA-N -2 3 529.640 4.040 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1N1CCCC1=O ZINC000060028871 554496582 /nfs/dbraw/zinc/49/65/82/554496582.db2.gz IFAMKGQXPJCWGR-UHFFFAOYSA-N -2 3 536.031 4.077 40 0 KIABHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccnc4)cc3)cc2)cc1 ZINC000060028902 554496997 /nfs/dbraw/zinc/49/69/97/554496997.db2.gz BFGFBWGNNVZZKQ-UHFFFAOYSA-N -2 3 522.608 4.244 40 0 KIABHL Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)ccc1N1CCCC1=O ZINC000060060156 554498418 /nfs/dbraw/zinc/49/84/18/554498418.db2.gz XMYJVLCWGUIFIJ-UHFFFAOYSA-N -2 3 564.483 4.486 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1N1CCCC1=O ZINC000060060691 554500381 /nfs/dbraw/zinc/50/03/81/554500381.db2.gz YKGHYEBOKHDTPA-UHFFFAOYSA-N -2 3 569.583 4.442 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1N1CCCC1=O ZINC000060060842 554501088 /nfs/dbraw/zinc/50/10/88/554501088.db2.gz BWEVBXLTOIOYES-UHFFFAOYSA-N -2 3 536.031 4.077 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1N1CCCC1=O ZINC000060060918 554501358 /nfs/dbraw/zinc/50/13/58/554501358.db2.gz GFMKNJBXFZBIEJ-UHFFFAOYSA-N -2 3 550.058 4.385 40 0 KIABHL Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000060060980 554501486 /nfs/dbraw/zinc/50/14/86/554501486.db2.gz AOWIPMSMSHQASF-UHFFFAOYSA-N -2 3 522.608 4.244 40 0 KIABHL N[C@H](C(=O)[O-])[C@@H](O)c1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1 ZINC000094306998 553696690 /nfs/dbraw/zinc/69/66/90/553696690.db2.gz QIFVILYTCIFAPL-RYUDHWBXSA-N -2 3 792.871 4.048 40 0 in-vitro KIABHL N[C@H](C(=O)[O-])[C@H](O)c1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1 ZINC000094307000 553696575 /nfs/dbraw/zinc/69/65/75/553696575.db2.gz QIFVILYTCIFAPL-NWDGAFQWSA-N -2 3 792.871 4.048 40 0 in-vitro KIABHL CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[N-]c1cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc1N1CCOCC1)C(=O)C2 ZINC000096021985 553718632 /nfs/dbraw/zinc/71/86/32/553718632.db2.gz YSGRTKVMLVCSNB-QYBDOPJKSA-N -2 3 582.144 4.115 40 0 KIABHL CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[N-]c1cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc1N1CCOCC1)C(=O)C2 ZINC000096021986 553718743 /nfs/dbraw/zinc/71/87/43/553718743.db2.gz YSGRTKVMLVCSNB-WXTAPIANSA-N -2 3 582.144 4.115 40 0 KIABHL COc1ccc2c(c1)nc1n2[C@@H](CN(Cc2ccc(C(=O)[O-])cc2)Cc2ccc(C(=O)[O-])cc2)COC1 ZINC000096112416 553724286 /nfs/dbraw/zinc/72/42/86/553724286.db2.gz BERJIZJHSVTFIS-QFIPXVFZSA-N -2 3 501.539 4.215 40 0 biogenic,in-vitro KIABHL COc1ccc2nc3n(c2c1)[C@@H](CN(Cc1ccc(C(=O)[O-])cc1)Cc1ccc(C(=O)[O-])cc1)COC3 ZINC000096112420 553724364 /nfs/dbraw/zinc/72/43/64/553724364.db2.gz MIUNUWXWWIEASX-QFIPXVFZSA-N -2 3 501.539 4.215 40 0 biogenic,in-vitro KIABHL CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1 ZINC000097954039 553820930 /nfs/dbraw/zinc/82/09/30/553820930.db2.gz WACUPPVBWRDISX-GNKBHMEESA-N -2 3 532.549 4.242 40 0 KIABHL CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1 ZINC000097954040 553820976 /nfs/dbraw/zinc/82/09/76/553820976.db2.gz WACUPPVBWRDISX-GSLIJJQTSA-N -2 3 532.549 4.242 40 0 KIABHL CC(=O)Nc1ccc2c(c1)nc1n2[C@@H](CN(Cc2ccc(C(=O)[O-])cc2)Cc2ccc(C(=O)[O-])cc2)COC1 ZINC000097971775 553962856 /nfs/dbraw/zinc/96/28/56/553962856.db2.gz ZOJSQAHKZFJOEE-DEOSSOPVSA-N -2 3 528.565 4.165 40 0 biogenic,in-vitro KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1C(=O)NC(C)C ZINC000100089964 554210345 /nfs/dbraw/zinc/21/03/45/554210345.db2.gz XVVUCQYULZXPNL-UHFFFAOYSA-N -2 3 552.074 4.397 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1C(=O)NC(C)C ZINC000100090575 554210731 /nfs/dbraw/zinc/21/07/31/554210731.db2.gz GPLJDGJJIARVST-UHFFFAOYSA-N -2 3 552.074 4.397 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1C(=O)NC(C)C ZINC000100090800 554211173 /nfs/dbraw/zinc/21/11/73/554211173.db2.gz QHCMKUSBUZKCIY-UHFFFAOYSA-N -2 3 538.047 4.088 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1C(=O)NC(C)C ZINC000100091183 554211333 /nfs/dbraw/zinc/21/13/33/554211333.db2.gz IFQCDJGVUPBDAM-UHFFFAOYSA-N -2 3 531.656 4.052 40 0 KIABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)ccc1OC ZINC000100092399 554212658 /nfs/dbraw/zinc/21/26/58/554212658.db2.gz DQLOFUXPEYFUJL-UHFFFAOYSA-N -2 3 538.047 4.008 40 0 KIABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)ccc1OC ZINC000100093838 554214208 /nfs/dbraw/zinc/21/42/08/554214208.db2.gz CNSISCJOSKGRFS-UHFFFAOYSA-N -2 3 558.465 4.353 40 0 KIABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)ccc1OC ZINC000100094228 554214779 /nfs/dbraw/zinc/21/47/79/554214779.db2.gz MUYXFPPMTUXDQP-UHFFFAOYSA-N -2 3 539.635 4.200 40 0 KIABHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)c2)cc1 ZINC000100096104 554217037 /nfs/dbraw/zinc/21/70/37/554217037.db2.gz POSQMKBJGDXUNP-UHFFFAOYSA-N -2 3 528.637 4.305 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1C(=O)NC(C)C ZINC000100096564 554217919 /nfs/dbraw/zinc/21/79/19/554217919.db2.gz UIMKTSPQWYJFPR-UHFFFAOYSA-N -2 3 531.656 4.052 40 0 KIABHL Cc1c([O-])ccc2c(C)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(=O)oc12 ZINC000100780898 554472527 /nfs/dbraw/zinc/47/25/27/554472527.db2.gz ZERQHRUJEVSVLF-JXALWOEJSA-N -2 3 569.054 4.046 40 0 KIABHL Cc1c([O-])ccc2c(C)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(=O)oc12 ZINC000100780902 554472558 /nfs/dbraw/zinc/47/25/58/554472558.db2.gz ZERQHRUJEVSVLF-ROKPMTFOSA-N -2 3 569.054 4.046 40 0 KIABHL O=S(=O)([N-]c1cccc(S(=O)(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)c1)c1ccccc1 ZINC000100979300 554547478 /nfs/dbraw/zinc/54/74/78/554547478.db2.gz FMSSQKMEVCEPTJ-UHFFFAOYSA-N -2 3 528.633 4.121 40 0 KIABHL CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2C(=O)[O-])cc1 ZINC000101088243 554581176 /nfs/dbraw/zinc/58/11/76/554581176.db2.gz WACUPPVBWRDISX-USZFVNFHSA-N -2 3 532.549 4.242 40 0 KIABHL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2)cc1 ZINC000101454172 554776308 /nfs/dbraw/zinc/77/63/08/554776308.db2.gz HSWWZWHOIQKJNT-UHFFFAOYSA-N -3 3 568.585 4.477 40 0 KIABHL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2)cc1 ZINC000101454172 554776305 /nfs/dbraw/zinc/77/63/05/554776305.db2.gz HSWWZWHOIQKJNT-UHFFFAOYSA-N -4 3 568.585 4.477 40 0 KIABHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000101454179 554776293 /nfs/dbraw/zinc/77/62/93/554776293.db2.gz FXMQCRVAYPEZCF-UHFFFAOYSA-N -3 3 552.586 4.352 40 0 KIABHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000101454179 554776289 /nfs/dbraw/zinc/77/62/89/554776289.db2.gz FXMQCRVAYPEZCF-UHFFFAOYSA-N -4 3 552.586 4.352 40 0 KIABHL O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1C(c1ccccn1)c1c(=O)[n-]c(=S)n(-c2ccccc2)c1[O-] ZINC000101654876 554819084 /nfs/dbraw/zinc/81/90/84/554819084.db2.gz SXQBPHIDYWAZAJ-UHFFFAOYSA-N -4 3 529.603 4.090 40 0 KIABHL COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102553577 554963212 /nfs/dbraw/zinc/96/32/12/554963212.db2.gz YJAORXRYIKPBMF-GIWBLDEGSA-N -2 3 553.365 4.216 40 0 KIABHL COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000102553590 554963219 /nfs/dbraw/zinc/96/32/19/554963219.db2.gz YJAORXRYIKPBMF-FUDKSRODSA-N -2 3 553.365 4.216 40 0 KIABHL O=C(CN1C(=O)S/C(=C\c2cc(Br)c([O-])c(Br)c2[O-])C1=O)Nc1ccccc1 ZINC000106709966 571415155 /nfs/dbraw/zinc/41/51/55/571415155.db2.gz MIJBJENFAJGXSC-GHXNOFRVSA-N -2 3 528.178 4.298 40 0 KIABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCC(C)CC4)c3)cc2)c1 ZINC000112236698 571434753 /nfs/dbraw/zinc/43/47/53/571434753.db2.gz HABCHPNHILQVEU-UHFFFAOYSA-N -2 3 603.719 4.186 40 0 KIABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCC(C)CC4)c3)cc2)cc1 ZINC000112256978 571437689 /nfs/dbraw/zinc/43/76/89/571437689.db2.gz IKLJCJZARXUXBB-UHFFFAOYSA-N -2 3 573.693 4.178 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000112257108 571437745 /nfs/dbraw/zinc/43/77/45/571437745.db2.gz YCIRQVAYPONTAO-UHFFFAOYSA-N -2 3 557.694 4.477 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1N1CCCC1=O ZINC000139689504 571453554 /nfs/dbraw/zinc/45/35/54/571453554.db2.gz CATKMDCDMCKIBV-UHFFFAOYSA-N -2 3 529.640 4.040 40 0 KIABHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)c2)cc1 ZINC000139702335 571453512 /nfs/dbraw/zinc/45/35/12/571453512.db2.gz NIHANQVYCQIVCB-UHFFFAOYSA-N -2 3 551.650 4.256 40 0 KIABHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c2)cc1 ZINC000140028818 571454443 /nfs/dbraw/zinc/45/44/43/571454443.db2.gz CKEJBGBPTGUTIK-UHFFFAOYSA-N -2 3 558.041 4.292 40 0 KIABHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccnc4)cc3)c2)cc1 ZINC000140081485 571454882 /nfs/dbraw/zinc/45/48/82/571454882.db2.gz GHLWPPUFVYLQKF-UHFFFAOYSA-N -2 3 522.608 4.244 40 0 KIABHL Cc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000140359285 571455691 /nfs/dbraw/zinc/45/56/91/571455691.db2.gz SIDUSAIEOZTKSX-UHFFFAOYSA-N -2 3 522.608 4.244 40 0 KIABHL Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000140363551 571455675 /nfs/dbraw/zinc/45/56/75/571455675.db2.gz KOPCPPIMXHZMQH-UHFFFAOYSA-N -2 3 522.608 4.244 40 0 KIABHL O=C([N-]c1nnc2n1C(=O)C(C1(C3=Nc4nnc([N-]C(=O)Nc5ccc(Cl)cc5)n4C3=O)CCCC1=O)=N2)Nc1ccc(Cl)cc1 ZINC000150409753 571482124 /nfs/dbraw/zinc/48/21/24/571482124.db2.gz KOUGSBMKUZFIFP-UHFFFAOYSA-N -2 3 661.426 4.357 40 0 KIABHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)cc2Cl)cc1 ZINC000215953919 571589216 /nfs/dbraw/zinc/58/92/16/571589216.db2.gz SMMJCFIJTTZVSH-UHFFFAOYSA-N -2 3 558.041 4.292 40 0 KIABHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)cc1 ZINC000215976518 571590292 /nfs/dbraw/zinc/59/02/92/571590292.db2.gz RVVZFBJDOYVKFL-UHFFFAOYSA-N -2 3 524.020 4.163 40 0 KIABHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccn4)cc3)c2)cc1 ZINC000216014095 571591893 /nfs/dbraw/zinc/59/18/93/571591893.db2.gz ZZHYJWCKDVHAKK-UHFFFAOYSA-N -2 3 522.608 4.244 40 0 KIABHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(Cl)c2)cc1 ZINC000216130280 571593081 /nfs/dbraw/zinc/59/30/81/571593081.db2.gz WKNAKBCETCQKFJ-UHFFFAOYSA-N -2 3 524.020 4.082 40 0 KIABHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)cc1 ZINC000216281584 571594004 /nfs/dbraw/zinc/59/40/04/571594004.db2.gz CHNPGVDSUNASAR-UHFFFAOYSA-N -2 3 524.020 4.082 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1N1CCCC1=O ZINC000216314471 571594537 /nfs/dbraw/zinc/59/45/37/571594537.db2.gz PKRBHPYLCMHSSZ-UHFFFAOYSA-N -2 3 550.058 4.385 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)c(C)c1 ZINC000216366016 571595173 /nfs/dbraw/zinc/59/51/73/571595173.db2.gz SOYCSEDYDIMUQR-UHFFFAOYSA-N -2 3 508.021 4.381 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)cc1C ZINC000216372034 571595387 /nfs/dbraw/zinc/59/53/87/571595387.db2.gz CVMZNBMADQRCNO-UHFFFAOYSA-N -2 3 513.641 4.340 40 0 KIABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1 ZINC000216377065 571595400 /nfs/dbraw/zinc/59/54/00/571595400.db2.gz KQOLXLQLMWEZRJ-UHFFFAOYSA-N -2 3 509.005 4.178 40 0 KIABHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)c(Cl)c1 ZINC000216403938 571595852 /nfs/dbraw/zinc/59/58/52/571595852.db2.gz OZPZQWPVAFHLMY-UHFFFAOYSA-N -2 3 514.412 4.418 40 0 KIABHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 ZINC000216407405 571595848 /nfs/dbraw/zinc/59/58/48/571595848.db2.gz JXZXMGRFONKGLC-UHFFFAOYSA-N -2 3 529.640 4.040 40 0 KIABHL O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000216437204 571596243 /nfs/dbraw/zinc/59/62/43/571596243.db2.gz SPSXVGLHHHIJFZ-UHFFFAOYSA-N -2 3 539.557 4.434 40 0 KIABHL O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1 ZINC000225080554 571645136 /nfs/dbraw/zinc/64/51/36/571645136.db2.gz YZBJSGWIWDWAOU-UHFFFAOYSA-N -2 3 535.603 4.095 40 0 KIABHL O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000225081336 571645330 /nfs/dbraw/zinc/64/53/30/571645330.db2.gz KMFAXZIKTJSDQQ-UHFFFAOYSA-N -2 3 554.433 4.248 40 0 KIABHL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)[O-])c2)ccc1[N-]S(C)(=O)=O ZINC000225435162 571802351 /nfs/dbraw/zinc/80/23/51/571802351.db2.gz OXPUYSIGXQNZFH-DQEYMECFSA-N -2 3 563.661 4.128 40 0 KIABHL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)[O-])c2)ccc1[N-]S(C)(=O)=O ZINC000225435209 571802319 /nfs/dbraw/zinc/80/23/19/571802319.db2.gz OXPUYSIGXQNZFH-RPBOFIJWSA-N -2 3 563.661 4.128 40 0 KIABHL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)[O-])c2)ccc1[N-]S(C)(=O)=O ZINC000225435235 571802931 /nfs/dbraw/zinc/80/29/31/571802931.db2.gz OXPUYSIGXQNZFH-LOSJGSFVSA-N -2 3 563.661 4.128 40 0 KIABHL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(C(=O)[O-])c2)ccc1[N-]S(C)(=O)=O ZINC000225435273 571802827 /nfs/dbraw/zinc/80/28/27/571802827.db2.gz OXPUYSIGXQNZFH-JWQCQUIFSA-N -2 3 563.661 4.128 40 0 KIABHL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)ccc1[N-]S(C)(=O)=O ZINC000225435317 571802992 /nfs/dbraw/zinc/80/29/92/571802992.db2.gz SWFRVROOSWKPBB-DQEYMECFSA-N -2 3 563.661 4.128 40 0 KIABHL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)ccc1[N-]S(C)(=O)=O ZINC000225435357 571802885 /nfs/dbraw/zinc/80/28/85/571802885.db2.gz SWFRVROOSWKPBB-RPBOFIJWSA-N -2 3 563.661 4.128 40 0 KIABHL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)ccc1[N-]S(C)(=O)=O ZINC000225435398 571802753 /nfs/dbraw/zinc/80/27/53/571802753.db2.gz SWFRVROOSWKPBB-LOSJGSFVSA-N -2 3 563.661 4.128 40 0 KIABHL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C(=O)[O-])cc2)ccc1[N-]S(C)(=O)=O ZINC000225435431 571803030 /nfs/dbraw/zinc/80/30/30/571803030.db2.gz SWFRVROOSWKPBB-JWQCQUIFSA-N -2 3 563.661 4.128 40 0 KIABHL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1[N-]S(C)(=O)=O ZINC000225438983 571808416 /nfs/dbraw/zinc/80/84/16/571808416.db2.gz IPBNJDLEWIAZAW-DQEYMECFSA-N -3 3 608.654 4.295 40 0 KIABHL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1[N-]S(C)(=O)=O ZINC000225439019 571808435 /nfs/dbraw/zinc/80/84/35/571808435.db2.gz IPBNJDLEWIAZAW-RPBOFIJWSA-N -3 3 608.654 4.295 40 0 KIABHL COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1[N-]S(C)(=O)=O ZINC000225439067 571808459 /nfs/dbraw/zinc/80/84/59/571808459.db2.gz IPBNJDLEWIAZAW-LOSJGSFVSA-N -3 3 608.654 4.295 40 0 KIABHL COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1[N-]S(C)(=O)=O ZINC000225439103 571808240 /nfs/dbraw/zinc/80/82/40/571808240.db2.gz IPBNJDLEWIAZAW-JWQCQUIFSA-N -3 3 608.654 4.295 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)cc2)cc1 ZINC000226053195 572117740 /nfs/dbraw/zinc/11/77/40/572117740.db2.gz ITSMTIJJKOUSLE-UHFFFAOYSA-N -2 3 502.596 4.426 40 0 KIABHL Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3C)c2)n1 ZINC000226054106 572118208 /nfs/dbraw/zinc/11/82/08/572118208.db2.gz GFYUULCGTRSFKX-UHFFFAOYSA-N -2 3 522.558 4.011 40 0 KIABHL Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)c(C)c2)cc1 ZINC000226054854 572118911 /nfs/dbraw/zinc/11/89/11/572118911.db2.gz FNTMLDJQCPCXFZ-UHFFFAOYSA-N -2 3 518.595 4.180 40 0 KIABHL CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)c(C)c2)cc1 ZINC000226055996 572119172 /nfs/dbraw/zinc/11/91/72/572119172.db2.gz IYECHXGOJAJAOR-UHFFFAOYSA-N -2 3 548.621 4.271 40 0 KIABHL Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)cc3C)c2)n1 ZINC000226056138 572119566 /nfs/dbraw/zinc/11/95/66/572119566.db2.gz FEFYQQCOKQNGHU-UHFFFAOYSA-N -2 3 532.622 4.489 40 0 KIABHL Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3Cl)c2)n1 ZINC000226080411 572130432 /nfs/dbraw/zinc/13/04/32/572130432.db2.gz HJEYEVASESPXOA-UHFFFAOYSA-N -2 3 524.986 4.217 40 0 KIABHL COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)c(Cl)c2)cc1 ZINC000226080591 572130307 /nfs/dbraw/zinc/13/03/07/572130307.db2.gz BQWLDDDTGGINMX-UHFFFAOYSA-N -2 3 555.012 4.226 40 0 KIABHL COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)cc2)cc1Cl ZINC000226083435 572131810 /nfs/dbraw/zinc/13/18/10/572131810.db2.gz DCIFWOJQWKLGRJ-UHFFFAOYSA-N -2 3 555.012 4.226 40 0 KIABHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)cc2)c1 ZINC000226083782 572132106 /nfs/dbraw/zinc/13/21/06/572132106.db2.gz MARKEUPVKUOYQV-UHFFFAOYSA-N -2 3 518.595 4.180 40 0 KIABHL Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(Br)cc4)cc3)c2)n1 ZINC000226083952 572132120 /nfs/dbraw/zinc/13/21/20/572132120.db2.gz GFXIOQYPDZRBKM-UHFFFAOYSA-N -2 3 569.437 4.326 40 0 KIABHL Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)cc3)c2)n1 ZINC000226084415 572132211 /nfs/dbraw/zinc/13/22/11/572132211.db2.gz BLOPOKKWAFAEIJ-UHFFFAOYSA-N -2 3 524.986 4.217 40 0 KIABHL Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)cc3)c2)n1 ZINC000226085286 572133120 /nfs/dbraw/zinc/13/31/20/572133120.db2.gz GNJNZHHLZJJCGY-UHFFFAOYSA-N -2 3 518.595 4.180 40 0 KIABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1I ZINC000408543483 572212722 /nfs/dbraw/zinc/21/27/22/572212722.db2.gz DSKZRCXUCBVNBM-UHFFFAOYSA-N -2 3 558.419 4.210 40 0 KIABHL CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)cc1 ZINC000408544586 572215857 /nfs/dbraw/zinc/21/58/57/572215857.db2.gz HVSOMTSHGPCAPT-UHFFFAOYSA-N -2 3 514.412 4.418 40 0 KIABHL CCCc1nc(SC(=Cc2cc(Br)c([O-])c(I)c2)C(=O)[O-])n[n-]1 ZINC000408630519 572286359 /nfs/dbraw/zinc/28/63/59/572286359.db2.gz AXGJVPPQQGWQRW-POHAHGRESA-N -3 3 510.151 4.048 40 0 KIABHL COc1cc(OC)cc(-c2nc(SC(=Cc3cc(Br)c([O-])c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408631536 572287781 /nfs/dbraw/zinc/28/77/81/572287781.db2.gz FKWDWXDAEAKOLY-SOFYXZRVSA-N -2 3 508.350 4.183 40 0 KIABHL CCCc1nc(SC(=Cc2cc(I)c(OC)c(I)c2)C(=O)[O-])n[n-]1 ZINC000408631926 572288128 /nfs/dbraw/zinc/28/81/28/572288128.db2.gz NGXPFDGUGWVBCR-XFFZJAGNSA-N -2 3 571.178 4.193 40 0 KIABHL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c([O-])c(OC)c3)C(=O)[O-])o2)c1 ZINC000408632170 572288434 /nfs/dbraw/zinc/28/84/34/572288434.db2.gz HSTWXDSRBWYJHV-SOFYXZRVSA-N -2 3 509.334 4.448 40 0 KIABHL CCOc1c(I)cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])cc1I ZINC000408632885 572289434 /nfs/dbraw/zinc/28/94/34/572289434.db2.gz UQKJWSJXZXTSON-XFFZJAGNSA-N -2 3 571.178 4.193 40 0 KIABHL CCCc1nc(SC(=Cc2cc(I)cc(I)c2OC)C(=O)[O-])n[n-]1 ZINC000408633437 572290079 /nfs/dbraw/zinc/29/00/79/572290079.db2.gz YJDSFROQBCAFLF-WDZFZDKYSA-N -2 3 571.178 4.193 40 0 KIABHL COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(I)c([O-])c(OC)c3)C(=O)[O-])o2)c1 ZINC000408635140 572292201 /nfs/dbraw/zinc/29/22/01/572292201.db2.gz ZGMQECNETUWWPU-SOFYXZRVSA-N -2 3 556.334 4.290 40 0 KIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cc1OCC ZINC000408678297 572319669 /nfs/dbraw/zinc/31/96/69/572319669.db2.gz FCRSVPCUVYIVFW-UHFFFAOYSA-N -2 3 506.602 4.094 40 0 KIABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(C)C)c3)cc2)c1 ZINC000408679031 572320203 /nfs/dbraw/zinc/32/02/03/572320203.db2.gz HSAVYDRMRWNVDS-UHFFFAOYSA-N -2 3 520.629 4.437 40 0 KIABHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)cc1OCC ZINC000408680623 572321306 /nfs/dbraw/zinc/32/13/06/572321306.db2.gz OGGRQWMTRDWDCK-UHFFFAOYSA-N -2 3 536.628 4.103 40 0 KIABHL COC(=O)c1c(O)c2c(c(-c3c4cc(OC)cc(OC)c4c([O-])c4c3[C@@H](O)[C@@H](C)OC4)c1/C=C(\OC)C(=O)[O-])[C@H](OC(C)=O)[C@H](C)OC2 ZINC000514287723 565217923 /nfs/dbraw/zinc/21/79/23/565217923.db2.gz QZCVHADDUAKYSZ-GMMXWWLTSA-N -2 3 668.648 4.269 40 0 biogenic,in-vitro KIABHL COC(=O)c1c(O)c2c(c(-c3c4cc(OC)cc(OC)c4c([O-])c4c3[C@@H](O)[C@@H](C)OC4)c1/C=C(\OC)C(=O)[O-])[C@H](OC(C)=O)[C@@H](C)OC2 ZINC000514287724 565217864 /nfs/dbraw/zinc/21/78/64/565217864.db2.gz QZCVHADDUAKYSZ-NXFLZIPCSA-N -2 3 668.648 4.269 40 0 biogenic,in-vitro KIABHL COC(=O)c1c(O)c2c(c(-c3c4cc(OC)cc(OC)c4c([O-])c4c3[C@@H](O)[C@@H](C)OC4)c1/C=C(\OC)C(=O)[O-])[C@@H](OC(C)=O)[C@H](C)OC2 ZINC000514287725 565217887 /nfs/dbraw/zinc/21/78/87/565217887.db2.gz QZCVHADDUAKYSZ-TZGVLMFGSA-N -2 3 668.648 4.269 40 0 biogenic,in-vitro KIABHL COC(=O)c1c(O)c2c(c(-c3c4cc(OC)cc(OC)c4c([O-])c4c3[C@@H](O)[C@@H](C)OC4)c1/C=C(\OC)C(=O)[O-])[C@@H](OC(C)=O)[C@@H](C)OC2 ZINC000514287726 565217752 /nfs/dbraw/zinc/21/77/52/565217752.db2.gz QZCVHADDUAKYSZ-UMTFFOAYSA-N -2 3 668.648 4.269 40 0 biogenic,in-vitro KIABHL