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([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000059135181 554381125 /nfs/dbraw/zinc/38/11/25/554381125.db2.gz CZXBMOBXRVGUAO-NTUHNPAUSA-N -1 2 510.215 3.400 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059249617 554387178 /nfs/dbraw/zinc/38/71/78/554387178.db2.gz QLNHJAOZWCKZGS-VXLYETTFSA-N -1 2 516.462 3.368 40 10 KGCBLM O=C([O-])COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br ZINC000100215848 554250312 /nfs/dbraw/zinc/25/03/12/554250312.db2.gz KUGLRVOJAZBMNK-QPEQYQDCSA-N -1 2 524.121 3.341 40 10 KGCBLM O=C([O-])COc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br ZINC000100215870 554250336 /nfs/dbraw/zinc/25/03/36/554250336.db2.gz SGEAFRNXBKNBAA-SDQBBNPISA-N -1 2 524.121 3.341 40 10 KGCBLM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000100334450 554316567 /nfs/dbraw/zinc/31/65/67/554316567.db2.gz UYAPRZNKCXVOPG-MABPWNACSA-N -1 2 521.559 3.312 40 10 KGCBLM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000100334452 554316943 /nfs/dbraw/zinc/31/69/43/554316943.db2.gz UYAPRZNKCXVOPG-ILOQVAKNSA-N -1 2 521.559 3.312 40 10 KGCBLM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000100334456 554316964 /nfs/dbraw/zinc/31/69/64/554316964.db2.gz UYAPRZNKCXVOPG-ZUSALWDXSA-N -1 2 521.559 3.312 40 10 KGCBLM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000100334461 554316896 /nfs/dbraw/zinc/31/68/96/554316896.db2.gz UYAPRZNKCXVOPG-CUDYFHFOSA-N -1 2 521.559 3.312 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000103858820 571366736 /nfs/dbraw/zinc/36/67/36/571366736.db2.gz OUGGFJGYUSISHA-AWNIVKPZSA-N -1 2 554.147 3.350 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103858845 571366720 /nfs/dbraw/zinc/36/67/20/571366720.db2.gz SONHZJDFAYWZHB-AWNIVKPZSA-N -1 2 601.147 3.192 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000103858895 571366700 /nfs/dbraw/zinc/36/67/00/571366700.db2.gz DSGGNLHUBNBGOD-AWNIVKPZSA-N -1 2 554.147 3.350 40 10 KGCBLM O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000103859705 571367252 /nfs/dbraw/zinc/36/72/52/571367252.db2.gz ZMFLIYODSZXQCZ-RIYZIHGNSA-N -1 2 524.121 3.341 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103860052 571367402 /nfs/dbraw/zinc/36/74/02/571367402.db2.gz DTVQKXDCSRLDJI-WLRTZDKTSA-N -1 2 601.147 3.192 40 10 KGCBLM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1 ZINC000104090531 571373536 /nfs/dbraw/zinc/37/35/36/571373536.db2.gz DGXPIBLIIXYUQP-HNHDZATFSA-N -1 2 513.561 3.066 40 10 KGCBLM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1 ZINC000104090534 571373497 /nfs/dbraw/zinc/37/34/97/571373497.db2.gz DGXPIBLIIXYUQP-GSWFEHRJSA-N -1 2 513.561 3.066 40 10 KGCBLM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1 ZINC000104090539 571373572 /nfs/dbraw/zinc/37/35/72/571373572.db2.gz DGXPIBLIIXYUQP-TZFALNRWSA-N -1 2 513.561 3.066 40 10 KGCBLM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1 ZINC000104090544 571373577 /nfs/dbraw/zinc/37/35/77/571373577.db2.gz DGXPIBLIIXYUQP-LRDZBDLTSA-N -1 2 513.561 3.066 40 10 KGCBLM O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000150444575 571499820 /nfs/dbraw/zinc/49/98/20/571499820.db2.gz BLUAVULBWPZMKL-FMQUCBEESA-N -1 2 678.708 3.204 40 10 KGCBLM CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4CC)C3=O)cc2)s1 ZINC000408527251 572159786 /nfs/dbraw/zinc/15/97/86/572159786.db2.gz FOJCFPMDCYGBCD-GHRIWEEISA-N -1 2 526.600 3.043 40 10 KGCBLM COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)c(C)c4C)C3=O)cc2)nc(OC)n1 ZINC000408527738 572161529 /nfs/dbraw/zinc/16/15/29/572161529.db2.gz GIDWJRRKKTXRAY-SFQUDFHCSA-N -1 2 631.465 3.253 40 10 KGCBLM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4cccc(C)c4)N=C3C)cc2)nc(OC)n1 ZINC000408529680 572169252 /nfs/dbraw/zinc/16/92/52/572169252.db2.gz HOTXKXHNUUVOHF-ZHZULCJRSA-N -1 2 508.560 3.322 40 10 KGCBLM CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4c(C)cc(C)cc4C)C3=O)cc2)s1 ZINC000408532042 572178160 /nfs/dbraw/zinc/17/81/60/572178160.db2.gz LUUCQPYHBVDQIT-LDADJPATSA-N -1 2 540.627 3.405 40 10 KGCBLM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)C1=O ZINC000408534592 572186429 /nfs/dbraw/zinc/18/64/29/572186429.db2.gz WDVPRYSQQCQASW-QGOAFFKASA-N -1 2 631.465 3.198 40 10 KGCBLM O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000408741368 1059717914 /nfs/dbraw/zinc/71/79/14/1059717914.db2.gz LNRBPTHMRNUNAH-NYYWCZLTSA-N -1 2 511.082 3.492 40 10 KGCBLM O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000408741965 1059718103 /nfs/dbraw/zinc/71/81/03/1059718103.db2.gz TUKWSVZGODWZFK-VZUCSPMQSA-N -1 2 558.082 3.334 40 10 KGCBLM O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000408742636 1059717872 /nfs/dbraw/zinc/71/78/72/1059717872.db2.gz XHFJHSIXJMQSFZ-VZUCSPMQSA-N -1 2 511.082 3.492 40 10 KGCBLM O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000408744033 1059717792 /nfs/dbraw/zinc/71/77/92/1059717792.db2.gz YGYXTUJKBSWJMZ-NYYWCZLTSA-N -1 2 558.082 3.334 40 10 KGCBLM Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)ccc1Br ZINC000408760285 1059720506 /nfs/dbraw/zinc/72/05/06/1059720506.db2.gz WCULDHRZINUTKS-NTUHNPAUSA-N -1 2 585.148 3.492 40 10 KGCBLM Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C2=O)c1 ZINC000408769697 1059726624 /nfs/dbraw/zinc/72/66/24/1059726624.db2.gz ZOERYLAGJMGXAR-AWNIVKPZSA-N -1 2 632.148 3.334 40 10 KGCBLM CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C2=O)c1 ZINC000408770915 1059725530 /nfs/dbraw/zinc/72/55/30/1059725530.db2.gz AZXQQCLFDIPZFE-MKMNVTDBSA-N -1 2 662.174 3.424 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408771299 1059725568 /nfs/dbraw/zinc/72/55/68/1059725568.db2.gz FOXJIVGFHMAUBE-VIZOYTHASA-N -1 2 503.305 3.204 40 10 KGCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408771681 1059725003 /nfs/dbraw/zinc/72/50/03/1059725003.db2.gz AOESRAXCRGHJQV-OVCLIPMQSA-N -1 2 503.305 3.286 40 10 KGCBLM O=C([O-])COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1I ZINC000408771889 1059021724 /nfs/dbraw/zinc/02/17/24/1059021724.db2.gz KWPWTYOFHHBSKS-UUILKARUSA-N -1 2 636.111 3.165 40 10 KGCBLM Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)c1 ZINC000408772375 1059724823 /nfs/dbraw/zinc/72/48/23/1059724823.db2.gz LGXIYBLLVOGTQR-OVCLIPMQSA-N -1 2 520.279 3.038 40 10 KGCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408774622 1059724129 /nfs/dbraw/zinc/72/41/29/1059724129.db2.gz CMJBDZGNTVDMSJ-OVCLIPMQSA-N -1 2 503.305 3.286 40 10 KGCBLM O=C([O-])COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1I ZINC000408775222 1059724256 /nfs/dbraw/zinc/72/42/56/1059724256.db2.gz FQMXTUHHLWEISE-BJMVGYQFSA-N -1 2 636.111 3.165 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408775257 1059724093 /nfs/dbraw/zinc/72/40/93/1059724093.db2.gz GFEVVXUKJMXDSQ-VIZOYTHASA-N -1 2 503.305 3.204 40 10 KGCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408775759 1059724219 /nfs/dbraw/zinc/72/42/19/1059724219.db2.gz JPKGQUMSEGXAPT-VGOFMYFVSA-N -1 2 570.723 3.473 40 10 KGCBLM Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(I)c(OCC(=O)[O-])c(I)c2)C1=O ZINC000408781014 1059728077 /nfs/dbraw/zinc/72/80/77/1059728077.db2.gz PVODGEQFPFKHCX-WUXMJOGZSA-N -1 2 632.148 3.334 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408781285 1059728126 /nfs/dbraw/zinc/72/81/26/1059728126.db2.gz BFGWLQWSKBQATC-AWNIVKPZSA-N -1 2 509.696 3.241 40 10 KGCBLM Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(I)c3)C2=O)cc1 ZINC000408782736 1059730095 /nfs/dbraw/zinc/73/00/95/1059730095.db2.gz YRMIUWJIEQCKNQ-AWNIVKPZSA-N -1 2 585.148 3.492 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408785104 1059022736 /nfs/dbraw/zinc/02/27/36/1059022736.db2.gz YFPYSIFUDROFRP-VIZOYTHASA-N -1 2 550.305 3.046 40 10 KGCBLM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000408786865 1059729524 /nfs/dbraw/zinc/72/95/24/1059729524.db2.gz ORZNGKKQXCKPQN-NTUHNPAUSA-N -1 2 526.670 3.074 40 10 KGCBLM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)cc1C ZINC000408845967 1059026869 /nfs/dbraw/zinc/02/68/69/1059026869.db2.gz OFGQWNZLBKCWLN-OVCLIPMQSA-N -1 2 520.279 3.038 40 10 KGCBLM CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)c1 ZINC000408847740 1059026824 /nfs/dbraw/zinc/02/68/24/1059026824.db2.gz OEBHCVGZUXBCJF-OVCLIPMQSA-N -1 2 518.906 3.276 40 10 KGCBLM O=C([O-])COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000408848821 1059746227 /nfs/dbraw/zinc/74/62/27/1059746227.db2.gz WBIOMKZWRXCUDR-LFYBBSHMSA-N -1 2 589.111 3.323 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408853300 1059027352 /nfs/dbraw/zinc/02/73/52/1059027352.db2.gz QURKCXSNYIMRTJ-VIZOYTHASA-N -1 2 503.305 3.204 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408854992 1059744016 /nfs/dbraw/zinc/74/40/16/1059744016.db2.gz CGELWSRIOZVFFK-VIZOYTHASA-N -1 2 550.305 3.046 40 10 KGCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408855129 1059744146 /nfs/dbraw/zinc/74/41/46/1059744146.db2.gz CHXMBBPHQWOUND-LZYBPNLTSA-N -1 2 564.332 3.437 40 10 KGCBLM Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)cc1C ZINC000408855455 1059744045 /nfs/dbraw/zinc/74/40/45/1059744045.db2.gz NEZHPGAXTCLLRE-AWNIVKPZSA-N -1 2 507.240 3.188 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408857878 1059027431 /nfs/dbraw/zinc/02/74/31/1059027431.db2.gz NEWWZXQAUFUSQD-VIZOYTHASA-N -1 2 503.305 3.204 40 10 KGCBLM CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cc([N+](=O)[O-])cc(I)c3[O-])C2=O)c1 ZINC000408857895 1059027474 /nfs/dbraw/zinc/02/74/74/1059027474.db2.gz PLNYTQZXDOCHRB-RIYZIHGNSA-N -1 2 567.292 3.369 40 10 KGCBLM O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c([O-])c(Br)c1 ZINC000408858568 1059748583 /nfs/dbraw/zinc/74/85/83/1059748583.db2.gz TYRVLLGSRXBSLU-XCVCLJGOSA-N -1 2 510.094 3.312 40 10 KGCBLM Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc([N+](=O)[O-])cc(I)c3[O-])C2=O)c1 ZINC000408895773 1059029920 /nfs/dbraw/zinc/02/99/20/1059029920.db2.gz FQEIKIPIHCTZDZ-VGOFMYFVSA-N -1 2 507.240 3.188 40 10 KGCBLM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I ZINC000408899596 1059030106 /nfs/dbraw/zinc/03/01/06/1059030106.db2.gz PKJJRPUEUIFVFP-NTUHNPAUSA-N -1 2 571.121 3.184 40 10 KGCBLM O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(I)c1[O-] ZINC000408900747 1059030194 /nfs/dbraw/zinc/03/01/94/1059030194.db2.gz UMALDHFAXDGMKS-WUXMJOGZSA-N -1 2 513.631 3.225 40 10 KGCBLM O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(I)c1[O-] ZINC000408903016 1059755285 /nfs/dbraw/zinc/75/52/85/1059755285.db2.gz NSXKZLGCVFITSL-WUXMJOGZSA-N -1 2 558.082 3.334 40 10 KGCBLM O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000408903084 1059755972 /nfs/dbraw/zinc/75/59/72/1059755972.db2.gz OWRSOCHLZGHMNF-WUXMJOGZSA-N -1 2 511.082 3.492 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904885 1059754813 /nfs/dbraw/zinc/75/48/13/1059754813.db2.gz PZEVXSYGHGHQAZ-VGOFMYFVSA-N -1 2 550.305 3.046 40 10 KGCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408915589 1059031701 /nfs/dbraw/zinc/03/17/01/1059031701.db2.gz YHLLVLZECOVOKL-MKMNVTDBSA-N -1 2 507.268 3.117 40 10 KGCBLM CCCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000408937149 1059765417 /nfs/dbraw/zinc/76/54/17/1059765417.db2.gz IIUFZMCGZDSSLU-OQLLNIDSSA-N -1 2 550.305 3.453 40 10 KGCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OC ZINC000408938377 1059036943 /nfs/dbraw/zinc/03/69/43/1059036943.db2.gz QGOVEUZXODXOGN-RIYZIHGNSA-N -1 2 536.278 3.063 40 10 KGCBLM Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(C(=O)[O-])cc4)C3=O)cc2)cc1 ZINC000408938557 1059781374 /nfs/dbraw/zinc/78/13/74/1059781374.db2.gz KWYXFPFUECVNAC-KGENOOAVSA-N -1 2 506.492 3.127 40 10 KGCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OCC ZINC000408940958 1059779010 /nfs/dbraw/zinc/77/90/10/1059779010.db2.gz VWHXEKDNTZIDFM-OQLLNIDSSA-N -1 2 550.305 3.453 40 10 KGCBLM CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000408943991 1059769618 /nfs/dbraw/zinc/76/96/18/1059769618.db2.gz SZPIHGLYYUGOQO-RIYZIHGNSA-N -1 2 536.278 3.063 40 10 KGCBLM Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408944403 1059037368 /nfs/dbraw/zinc/03/73/68/1059037368.db2.gz UQJBAGDNARWNTP-XSFVSMFZSA-N -1 2 506.492 3.127 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000408944784 1059774326 /nfs/dbraw/zinc/77/43/26/1059774326.db2.gz VDMRNUWJBJNCPV-DEDYPNTBSA-N -1 2 536.518 3.136 40 10 KGCBLM O=C([O-])COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br ZINC000408951823 1059785295 /nfs/dbraw/zinc/78/52/95/1059785295.db2.gz MSHCADWNTXOHTE-QDEBKDIKSA-N -1 2 568.130 3.070 40 10 KGCBLM Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)cc(Br)c3OCC(=O)[O-])C2=O)cc1 ZINC000408962383 1059797179 /nfs/dbraw/zinc/79/71/79/1059797179.db2.gz HXSFTYWKUWUPGH-VGOFMYFVSA-N -1 2 585.148 3.492 40 10 KGCBLM O=C([O-])COc1c(Br)cc(I)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000408967804 1059806174 /nfs/dbraw/zinc/80/61/74/1059806174.db2.gz XIXUNCYSTMPIAO-AWNIVKPZSA-N -1 2 589.111 3.323 40 10 KGCBLM CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OCC(=O)[O-])cc3Br)C2=O)cc1 ZINC000408982961 1059045638 /nfs/dbraw/zinc/04/56/38/1059045638.db2.gz JEDZFHDJZMHXJQ-NVNXTCNLSA-N -1 2 503.305 3.150 40 10 KGCBLM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)cc1Cl ZINC000408984050 1059808744 /nfs/dbraw/zinc/80/87/44/1059808744.db2.gz PMVTYGMVCCECLE-MLPAPPSSSA-N -1 2 540.697 3.383 40 10 KGCBLM CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000408984135 1059808977 /nfs/dbraw/zinc/80/89/77/1059808977.db2.gz PUDBQHDTYSSYPQ-NVNXTCNLSA-N -1 2 503.305 3.150 40 10 KGCBLM COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408985103 1059046062 /nfs/dbraw/zinc/04/60/62/1059046062.db2.gz VGNIQCPXVWWLNG-ACAGNQJTSA-N -1 2 570.723 3.391 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409020749 1059823498 /nfs/dbraw/zinc/82/34/98/1059823498.db2.gz STXPOHPJNJTUSX-DGGAMASNSA-N -1 2 503.305 3.284 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409020750 1059823635 /nfs/dbraw/zinc/82/36/35/1059823635.db2.gz STXPOHPJNJTUSX-KMHUVPDISA-N -1 2 503.305 3.284 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409041895 1059843514 /nfs/dbraw/zinc/84/35/14/1059843514.db2.gz KPZPYJMQHVZHDJ-IZZDOVSWSA-N -1 2 509.696 3.241 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409044050 1059054839 /nfs/dbraw/zinc/05/48/39/1059054839.db2.gz GKEUFWLRVIOICG-IZZDOVSWSA-N -1 2 556.696 3.083 40 10 KGCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409044424 1059840688 /nfs/dbraw/zinc/84/06/88/1059840688.db2.gz BZVJJVCZCNWSDX-KPKJPENVSA-N -1 2 570.723 3.473 40 10 KGCBLM O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Br)c([O-])c(Br)c1 ZINC000409044994 1059054925 /nfs/dbraw/zinc/05/49/25/1059054925.db2.gz WZSJAEUELGAMFT-NYYWCZLTSA-N -1 2 511.082 3.492 40 10 KGCBLM O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Br)c([O-])c(Br)c1 ZINC000409045684 1059840139 /nfs/dbraw/zinc/84/01/39/1059840139.db2.gz HCUWAYLDEYEVTI-VZUCSPMQSA-N -1 2 511.082 3.492 40 10 KGCBLM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(OCC)c3)C2=O)cc1 ZINC000409046180 1059839350 /nfs/dbraw/zinc/83/93/50/1059839350.db2.gz JIBMDISKYIUTKU-CXUHLZMHSA-N -1 2 580.331 3.218 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409047252 1059839214 /nfs/dbraw/zinc/83/92/14/1059839214.db2.gz NURINEWTIPDUJD-WLRTZDKTSA-N -1 2 556.696 3.083 40 10 KGCBLM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409047630 1059850756 /nfs/dbraw/zinc/85/07/56/1059850756.db2.gz OYBZLNIYCVKGIZ-MKMNVTDBSA-N -1 2 570.723 3.473 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409049051 1059055420 /nfs/dbraw/zinc/05/54/20/1059055420.db2.gz PYCNRIWCFFQTFP-WUXMJOGZSA-N -1 2 570.723 3.391 40 10 KGCBLM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(OCC)c3)C2=O)cc1 ZINC000409049506 1059847069 /nfs/dbraw/zinc/84/70/69/1059847069.db2.gz XGRDNOQFTBFEOW-CXUHLZMHSA-N -1 2 533.331 3.376 40 10 KGCBLM COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c([O-])c(Br)c3)C2=O)cc1 ZINC000409049525 1059055301 /nfs/dbraw/zinc/05/53/01/1059055301.db2.gz XKLCOBBSZPGQKY-WUXMJOGZSA-N -1 2 524.121 3.370 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409050061 1059850470 /nfs/dbraw/zinc/85/04/70/1059850470.db2.gz ZTVACINODDICEH-WLRTZDKTSA-N -1 2 570.723 3.391 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000409053305 1059849018 /nfs/dbraw/zinc/84/90/18/1059849018.db2.gz BVDZESCFIUWDMT-FYJGNVAPSA-N -1 2 502.479 3.404 40 10 KGCBLM COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409053883 1059848510 /nfs/dbraw/zinc/84/85/10/1059848510.db2.gz DFFAVDZAMVUVRK-WLRTZDKTSA-N -1 2 509.696 3.241 40 10 KGCBLM O=C([O-])COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br ZINC000409064315 1059852939 /nfs/dbraw/zinc/85/29/39/1059852939.db2.gz GNEBHTKIDVOAPB-LFYBBSHMSA-N -1 2 540.120 3.047 40 10 KGCBLM O=C([O-])COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000409065340 1059852773 /nfs/dbraw/zinc/85/27/73/1059852773.db2.gz KQLSQPJPUURTAV-LFYBBSHMSA-N -1 2 569.118 3.250 40 10 KGCBLM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(OCc2ccc(I)cc2)c1 ZINC000409067298 1059855411 /nfs/dbraw/zinc/85/54/11/1059855411.db2.gz XJKQGXYWAZVMNJ-UHFFFAOYSA-N -1 2 519.339 3.466 40 10 KGCBLM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(OCc2ccc(I)cc2)c1 ZINC000409067298 1059855385 /nfs/dbraw/zinc/85/53/85/1059855385.db2.gz XJKQGXYWAZVMNJ-UHFFFAOYSA-N -1 2 519.339 3.466 40 10 KGCBLM COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000409068375 1059858940 /nfs/dbraw/zinc/85/89/40/1059858940.db2.gz SKYKPHRUNDZADA-FYJGNVAPSA-N -1 2 530.489 3.425 40 10 KGCBLM COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc(C(=O)[O-])cc4)c3)C2=O)cc1 ZINC000409070564 1059857559 /nfs/dbraw/zinc/85/75/59/1059857559.db2.gz ZOVCJWSYLCWHQO-HMAPJEAMSA-N -1 2 500.463 3.417 40 10 KGCBLM O=C([O-])COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br ZINC000409074558 1059857109 /nfs/dbraw/zinc/85/71/09/1059857109.db2.gz MXCMLELUTVYARF-UUILKARUSA-N -1 2 569.118 3.250 40 10 KGCBLM COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000409075899 1059856232 /nfs/dbraw/zinc/85/62/32/1059856232.db2.gz VCNXKUBEQSANJR-AWNIVKPZSA-N -1 2 582.157 3.128 40 10 KGCBLM Cc1ccc(S(=O)(=O)N(Cc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)o2)Cc2ccc(Cl)cc2)cc1 ZINC000409185739 1059918808 /nfs/dbraw/zinc/91/88/08/1059918808.db2.gz PGHOHYSACPVYJA-UHFFFAOYSA-N -1 2 513.959 3.382 40 10 KGCBLM Cc1ccc(S(=O)(=O)N(Cc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)o2)Cc2ccc(Cl)cc2)cc1 ZINC000409185739 1059918787 /nfs/dbraw/zinc/91/87/87/1059918787.db2.gz PGHOHYSACPVYJA-UHFFFAOYSA-N -1 2 513.959 3.382 40 10 KGCBLM COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186627 1059918305 /nfs/dbraw/zinc/91/83/05/1059918305.db2.gz FSKBATQCFGRXOV-YBFXNURJSA-N -1 2 516.462 3.368 40 10 KGCBLM COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409221601 1059934216 /nfs/dbraw/zinc/93/42/16/1059934216.db2.gz STDFMADSACDFCX-JXCQQFQQSA-N -1 2 503.305 3.284 40 10 KGCBLM COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409221602 1059934016 /nfs/dbraw/zinc/93/40/16/1059934016.db2.gz STDFMADSACDFCX-XBUHWIKASA-N -1 2 503.305 3.284 40 10 KGCBLM CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000409335270 1059957863 /nfs/dbraw/zinc/95/78/63/1059957863.db2.gz KRXOMPOCNLTKLE-QPEQYQDCSA-N -1 2 507.240 3.134 40 10 KGCBLM COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])o4)c(OC)c3)C2=O)c(OC)c1 ZINC000409386622 1059974064 /nfs/dbraw/zinc/97/40/64/1059974064.db2.gz VVSKXDXXEPZVND-LICLKQGHSA-N -1 2 522.466 3.249 40 10 KGCBLM C[C@H](Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I)C(=O)[O-] ZINC000409398411 1059991027 /nfs/dbraw/zinc/99/10/27/1059991027.db2.gz ALQSQHOTMMPSPA-BNDQCTAISA-N -1 2 604.138 3.209 40 10 KGCBLM C[C@@H](Oc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I)C(=O)[O-] ZINC000409398412 1059991083 /nfs/dbraw/zinc/99/10/83/1059991083.db2.gz ALQSQHOTMMPSPA-QVASGMJFSA-N -1 2 604.138 3.209 40 10 KGCBLM COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OCC(=O)[O-] ZINC000409400906 1059996442 /nfs/dbraw/zinc/99/64/42/1059996442.db2.gz VAGOXNYRFBHUKR-GHXNOFRVSA-N -1 2 526.137 3.145 40 10 KGCBLM