smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1 ZINC000008870449 553171700 /nfs/dbraw/zinc/17/17/00/553171700.db2.gz RAYJIXFHEISHKR-SFHVURJKSA-N -2 0 505.467 3.377 40 10 KGCBRL COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1 ZINC000008870450 553171746 /nfs/dbraw/zinc/17/17/46/553171746.db2.gz RAYJIXFHEISHKR-GOSISDBHSA-N -2 0 505.467 3.377 40 10 KGCBRL Cn1c(=O)c(C2=NNC(=O)/C2=C\c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c([O-])c2ccccc21 ZINC000016364073 553561531 /nfs/dbraw/zinc/56/15/31/553561531.db2.gz VVBZEZONNZTNEE-CYVLTUHYSA-N -2 0 504.502 3.171 40 10 KGCBRL COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000020287662 553633127 /nfs/dbraw/zinc/63/31/27/553633127.db2.gz DULQNCUODQPGBP-QJOMJCCJSA-N -2 0 520.571 3.238 40 10 KGCBRL CC(=O)Nc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3NC(C)=O)C=C2S(=O)(=O)[O-])cc1 ZINC000038138570 554258423 /nfs/dbraw/zinc/25/84/23/554258423.db2.gz ZWESMPYRPRGBPS-VHXPQNKSSA-N -2 0 522.517 3.371 40 10 KGCBRL COc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000059103776 554379454 /nfs/dbraw/zinc/37/94/54/554379454.db2.gz AEGATAKZXBVAKP-MLPAPPSSSA-N -3 0 535.328 3.291 40 10 KGCBRL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000059135181 554381120 /nfs/dbraw/zinc/38/11/20/554381120.db2.gz CZXBMOBXRVGUAO-NTUHNPAUSA-N -2 0 510.215 3.400 40 10 KGCBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C2=O)cc1 ZINC000059248154 554386899 /nfs/dbraw/zinc/38/68/99/554386899.db2.gz IIVHJTXAWOYHMQ-CIAFOILYSA-N -3 0 503.467 3.166 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059249617 554387175 /nfs/dbraw/zinc/38/71/75/554387175.db2.gz QLNHJAOZWCKZGS-VXLYETTFSA-N -2 0 516.462 3.368 40 10 KGCBRL Cc1[n-]n(-c2cccc(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cc(Cl)c(Cl)cc1S(=O)(=O)[O-] ZINC000095619724 1060057078 /nfs/dbraw/zinc/05/70/78/1060057078.db2.gz UOJXCGAWGJWRNV-FZFLATATSA-N -3 0 507.333 3.362 40 10 endogenous,in-man KGCBRL Cc1[n-]n(-c2cccc(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cc(Cl)c(Cl)cc1S(=O)(=O)[O-] ZINC000100051144 1060057466 /nfs/dbraw/zinc/05/74/66/1060057466.db2.gz UOJXCGAWGJWRNV-CVTQAYBASA-N -3 0 507.333 3.362 40 10 endogenous,in-man KGCBRL O=C([O-])COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Br ZINC000100215848 554250308 /nfs/dbraw/zinc/25/03/08/554250308.db2.gz KUGLRVOJAZBMNK-QPEQYQDCSA-N -2 0 524.121 3.341 40 10 KGCBRL O=C([O-])COc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Br ZINC000100215870 554250333 /nfs/dbraw/zinc/25/03/33/554250333.db2.gz SGEAFRNXBKNBAA-SDQBBNPISA-N -2 0 524.121 3.341 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC000100334450 554316563 /nfs/dbraw/zinc/31/65/63/554316563.db2.gz UYAPRZNKCXVOPG-MABPWNACSA-N -2 0 521.559 3.312 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC000100334452 554316940 /nfs/dbraw/zinc/31/69/40/554316940.db2.gz UYAPRZNKCXVOPG-ILOQVAKNSA-N -2 0 521.559 3.312 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC000100334456 554316962 /nfs/dbraw/zinc/31/69/62/554316962.db2.gz UYAPRZNKCXVOPG-ZUSALWDXSA-N -2 0 521.559 3.312 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1 ZINC000100334461 554316893 /nfs/dbraw/zinc/31/68/93/554316893.db2.gz UYAPRZNKCXVOPG-CUDYFHFOSA-N -2 0 521.559 3.312 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000100334478 554316924 /nfs/dbraw/zinc/31/69/24/554316924.db2.gz VJYGAMUOGKTXIL-MWFTZXFNSA-N -2 0 507.532 3.004 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000100334483 554316937 /nfs/dbraw/zinc/31/69/37/554316937.db2.gz VJYGAMUOGKTXIL-ILIWDHLYSA-N -2 0 507.532 3.004 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000100334487 554316859 /nfs/dbraw/zinc/31/68/59/554316859.db2.gz VJYGAMUOGKTXIL-HNQMNILESA-N -2 0 507.532 3.004 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000100334491 554316955 /nfs/dbraw/zinc/31/69/55/554316955.db2.gz VJYGAMUOGKTXIL-SVPNMLMASA-N -2 0 507.532 3.004 40 10 KGCBRL O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000100380739 554362816 /nfs/dbraw/zinc/36/28/16/554362816.db2.gz RPQAQPHPGVGJNG-IZZDOVSWSA-N -2 0 532.075 3.063 40 10 KGCBRL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)o2)SC1=S ZINC000101434828 554771874 /nfs/dbraw/zinc/77/18/74/554771874.db2.gz HDNQBCYVSXCYCC-CIKBWMHTSA-N -3 0 565.632 3.333 40 10 KGCBRL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)o2)SC1=S ZINC000101434833 554771888 /nfs/dbraw/zinc/77/18/88/554771888.db2.gz HDNQBCYVSXCYCC-SLVCOGOPSA-N -3 0 565.632 3.333 40 10 KGCBRL Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000102252316 554904003 /nfs/dbraw/zinc/90/40/03/554904003.db2.gz DWYWPBYWDAZKNX-MVZUJROASA-N -3 0 507.333 3.362 40 10 KGCBRL Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000102252322 554904005 /nfs/dbraw/zinc/90/40/05/554904005.db2.gz DWYWPBYWDAZKNX-DNTCVELPSA-N -3 0 507.333 3.362 40 10 KGCBRL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851751 571365188 /nfs/dbraw/zinc/36/51/88/571365188.db2.gz HKHKVQGKKLKQMI-BJMVGYQFSA-N -2 0 605.179 3.488 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000103852669 571365601 /nfs/dbraw/zinc/36/56/01/571365601.db2.gz OEHBEMFIIXGNSD-KPKJPENVSA-N -2 0 523.336 3.282 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103852714 571365611 /nfs/dbraw/zinc/36/56/11/571365611.db2.gz CSIZCGYPPNGHGP-KPKJPENVSA-N -2 0 570.336 3.124 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000103852814 571365661 /nfs/dbraw/zinc/36/56/61/571365661.db2.gz PLFDPIPWINRQRG-KPKJPENVSA-N -2 0 523.336 3.282 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000103858820 571366735 /nfs/dbraw/zinc/36/67/35/571366735.db2.gz OUGGFJGYUSISHA-AWNIVKPZSA-N -2 0 554.147 3.350 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103858845 571366718 /nfs/dbraw/zinc/36/67/18/571366718.db2.gz SONHZJDFAYWZHB-AWNIVKPZSA-N -2 0 601.147 3.192 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000103858895 571366699 /nfs/dbraw/zinc/36/66/99/571366699.db2.gz DSGGNLHUBNBGOD-AWNIVKPZSA-N -2 0 554.147 3.350 40 10 KGCBRL O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000103859705 571367251 /nfs/dbraw/zinc/36/72/51/571367251.db2.gz ZMFLIYODSZXQCZ-RIYZIHGNSA-N -2 0 524.121 3.341 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000103860052 571367401 /nfs/dbraw/zinc/36/74/01/571367401.db2.gz DTVQKXDCSRLDJI-WLRTZDKTSA-N -2 0 601.147 3.192 40 10 KGCBRL COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000103920086 571369758 /nfs/dbraw/zinc/36/97/58/571369758.db2.gz HUSZGXDYECTDAU-ULJHMMPZSA-N -2 0 550.597 3.246 40 10 KGCBRL COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000103920093 571369680 /nfs/dbraw/zinc/36/96/80/571369680.db2.gz FIBRNPQRXCWNJJ-KQWNVCNZSA-N -2 0 538.561 3.377 40 10 KGCBRL COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000103920100 571369706 /nfs/dbraw/zinc/36/97/06/571369706.db2.gz LSTNPMNYDRHAND-KQWNVCNZSA-N -2 0 565.568 3.146 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nnc(C)s2)cc1 ZINC000104090531 571373534 /nfs/dbraw/zinc/37/35/34/571373534.db2.gz DGXPIBLIIXYUQP-HNHDZATFSA-N -2 0 513.561 3.066 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nnc(C)s2)cc1 ZINC000104090534 571373495 /nfs/dbraw/zinc/37/34/95/571373495.db2.gz DGXPIBLIIXYUQP-GSWFEHRJSA-N -2 0 513.561 3.066 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nnc(C)s2)cc1 ZINC000104090539 571373571 /nfs/dbraw/zinc/37/35/71/571373571.db2.gz DGXPIBLIIXYUQP-TZFALNRWSA-N -2 0 513.561 3.066 40 10 KGCBRL CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2nnc(C)s2)cc1 ZINC000104090544 571373576 /nfs/dbraw/zinc/37/35/76/571373576.db2.gz DGXPIBLIIXYUQP-LRDZBDLTSA-N -2 0 513.561 3.066 40 10 KGCBRL O=C([O-])c1ccccc1S(=O)(=O)[N-]c1nc(-c2csc([N-]S(=O)(=O)c3ccccc3C(=O)[O-])n2)cs1 ZINC000104841580 571386903 /nfs/dbraw/zinc/38/69/03/571386903.db2.gz ZSKHJDNBCLQCQC-UHFFFAOYSA-N -4 0 566.620 3.265 40 10 KGCBRL COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1 ZINC000112241433 571435143 /nfs/dbraw/zinc/43/51/43/571435143.db2.gz GSOOFEUTAVPRJA-UCQKPKSFSA-N -2 0 585.986 3.491 40 10 KGCBRL COc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)[O-])c(I)c3)C(=O)[N-]C2=S)cc1 ZINC000150399318 571477562 /nfs/dbraw/zinc/47/75/62/571477562.db2.gz XXOWITZMDNJXMB-AWNIVKPZSA-N -2 0 664.215 3.199 40 10 KGCBRL O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000150444575 571499818 /nfs/dbraw/zinc/49/98/18/571499818.db2.gz BLUAVULBWPZMKL-FMQUCBEESA-N -2 0 678.708 3.204 40 10 KGCBRL O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000150444579 571499798 /nfs/dbraw/zinc/49/97/98/571499798.db2.gz URINANFQTVKPGP-FMQUCBEESA-N -2 0 678.708 3.204 40 10 KGCBRL O=C([O-])COc1c(I)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1I ZINC000164399681 571547267 /nfs/dbraw/zinc/54/72/67/571547267.db2.gz XJGITUJUBKFIES-BJMVGYQFSA-N -2 0 652.179 3.330 40 10 KGCBRL NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c3)n2)ccc1/N=N\c1cc2c(cc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc1S(=O)(=O)[O-] ZINC000225909422 572081295 /nfs/dbraw/zinc/08/12/95/572081295.db2.gz BLYVOCSVMBEJLS-DTTHWBISSA-N -4 0 938.335 3.405 40 10 KGCBRL Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(NN=C3C=C([N+](=O)[O-])C=C(Cl)C3=O)c(O)c12 ZINC000261190223 572103053 /nfs/dbraw/zinc/10/30/53/572103053.db2.gz YWVCYGLMOFNBMY-UHFFFAOYSA-N -2 0 518.869 3.304 40 10 KGCBRL CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4CC)C3=O)cc2)s1 ZINC000408527251 572159780 /nfs/dbraw/zinc/15/97/80/572159780.db2.gz FOJCFPMDCYGBCD-GHRIWEEISA-N -2 0 526.600 3.043 40 10 KGCBRL COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)c(C)c4C)C3=O)cc2)nc(OC)n1 ZINC000408527738 572161523 /nfs/dbraw/zinc/16/15/23/572161523.db2.gz GIDWJRRKKTXRAY-SFQUDFHCSA-N -2 0 631.465 3.253 40 10 KGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)C2=O)c(C)c1 ZINC000408529079 572166663 /nfs/dbraw/zinc/16/66/63/572166663.db2.gz IGUIOKQUULFPHB-DEDYPNTBSA-N -2 0 520.571 3.090 40 10 KGCBRL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4cccc(C)c4)c3=O)cc2)nc(OC)n1 ZINC000408529680 572169243 /nfs/dbraw/zinc/16/92/43/572169243.db2.gz HOTXKXHNUUVOHF-ZHZULCJRSA-N -2 0 508.560 3.322 40 10 KGCBRL CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)C1=O ZINC000408531298 572175445 /nfs/dbraw/zinc/17/54/45/572175445.db2.gz NRRMYTQJGXCWAD-XSFVSMFZSA-N -2 0 520.571 3.035 40 10 KGCBRL CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4c(C)cc(C)cc4C)C3=O)cc2)s1 ZINC000408532042 572178153 /nfs/dbraw/zinc/17/81/53/572178153.db2.gz LUUCQPYHBVDQIT-LDADJPATSA-N -2 0 540.627 3.405 40 10 KGCBRL CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)C1=O ZINC000408534592 572186415 /nfs/dbraw/zinc/18/64/15/572186415.db2.gz WDVPRYSQQCQASW-QGOAFFKASA-N -2 0 631.465 3.198 40 10 KGCBRL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)cc2)n1 ZINC000408536262 572190765 /nfs/dbraw/zinc/19/07/65/572190765.db2.gz VOCYLQLVHBVKBM-SFQUDFHCSA-N -2 0 526.962 3.126 40 10 KGCBRL COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O ZINC000408536787 572192334 /nfs/dbraw/zinc/19/23/34/572192334.db2.gz YBGXKLYHHONIKV-OBGWFSINSA-N -2 0 522.539 3.083 40 10 KGCBRL O=C1[N-]C(=O)N(C2CCCC2)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000408692839 1059694026 /nfs/dbraw/zinc/69/40/26/1059694026.db2.gz WOBBQBSUTBNENR-BJMVGYQFSA-N -2 0 552.106 3.006 40 10 KGCBRL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1Br ZINC000408692962 1059694095 /nfs/dbraw/zinc/69/40/95/1059694095.db2.gz ZKBPLBBXZWPBNX-VZUCSPMQSA-N -2 0 516.142 3.079 40 10 KGCBRL O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000408723272 1059710635 /nfs/dbraw/zinc/71/06/35/1059710635.db2.gz SLANBSAAEYYESV-NYYWCZLTSA-N -2 0 529.699 3.390 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c([O-])c(I)c1 ZINC000408739396 1059716259 /nfs/dbraw/zinc/71/62/59/1059716259.db2.gz BJXOMSGUFOXLJG-IZZDOVSWSA-N -2 0 513.085 3.426 40 10 KGCBRL O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000408739997 1059718680 /nfs/dbraw/zinc/71/86/80/1059718680.db2.gz CHDVUKZCSLKQGZ-NYYWCZLTSA-N -2 0 574.150 3.499 40 10 KGCBRL O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000408741368 1059717893 /nfs/dbraw/zinc/71/78/93/1059717893.db2.gz LNRBPTHMRNUNAH-NYYWCZLTSA-N -2 0 511.082 3.492 40 10 KGCBRL CCOc1cccc(N2C(=O)/C(=C/c3cc(I)c([O-])c([N+](=O)[O-])c3)C(=O)[N-]C2=S)c1 ZINC000408741437 1059718745 /nfs/dbraw/zinc/71/87/45/1059718745.db2.gz PTTIPJVQBAZIMB-AWNIVKPZSA-N -2 0 539.307 3.135 40 10 KGCBRL Cc1cc(Br)ccc1N1C(=O)/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)[N-]C1=S ZINC000408741482 1059718582 /nfs/dbraw/zinc/71/85/82/1059718582.db2.gz MGDQLDBFMQVOOE-SDQBBNPISA-N -2 0 507.278 3.111 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000408741965 1059718086 /nfs/dbraw/zinc/71/80/86/1059718086.db2.gz TUKWSVZGODWZFK-VZUCSPMQSA-N -2 0 558.082 3.334 40 10 KGCBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(I)c3)C2=O)cc1 ZINC000408742079 1059718015 /nfs/dbraw/zinc/71/80/15/1059718015.db2.gz UUTHGNQGMRCBQH-WUXMJOGZSA-N -2 0 590.111 3.276 40 10 KGCBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(I)c3)C2=O)cc1 ZINC000408742331 1059718048 /nfs/dbraw/zinc/71/80/48/1059718048.db2.gz WCVWMLIYRQIQGT-WUXMJOGZSA-N -2 0 543.111 3.434 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000408742636 1059717849 /nfs/dbraw/zinc/71/78/49/1059717849.db2.gz XHFJHSIXJMQSFZ-VZUCSPMQSA-N -2 0 511.082 3.492 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000408743128 1059717935 /nfs/dbraw/zinc/71/79/35/1059717935.db2.gz ZKWSKEHXFSOYEX-IZZDOVSWSA-N -2 0 560.085 3.268 40 10 KGCBRL O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000408744033 1059717752 /nfs/dbraw/zinc/71/77/52/1059717752.db2.gz YGYXTUJKBSWJMZ-NYYWCZLTSA-N -2 0 558.082 3.334 40 10 KGCBRL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)ccc1Br ZINC000408760285 1059720481 /nfs/dbraw/zinc/72/04/81/1059720481.db2.gz WCULDHRZINUTKS-NTUHNPAUSA-N -2 0 585.148 3.492 40 10 KGCBRL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C2=O)c1 ZINC000408769697 1059726605 /nfs/dbraw/zinc/72/66/05/1059726605.db2.gz ZOERYLAGJMGXAR-AWNIVKPZSA-N -2 0 632.148 3.334 40 10 KGCBRL CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C2=O)c1 ZINC000408770915 1059725512 /nfs/dbraw/zinc/72/55/12/1059725512.db2.gz AZXQQCLFDIPZFE-MKMNVTDBSA-N -2 0 662.174 3.424 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408771299 1059725546 /nfs/dbraw/zinc/72/55/46/1059725546.db2.gz FOXJIVGFHMAUBE-VIZOYTHASA-N -2 0 503.305 3.204 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408771681 1059724982 /nfs/dbraw/zinc/72/49/82/1059724982.db2.gz AOESRAXCRGHJQV-OVCLIPMQSA-N -2 0 503.305 3.286 40 10 KGCBRL O=C([O-])COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1I ZINC000408771889 1059021705 /nfs/dbraw/zinc/02/17/05/1059021705.db2.gz KWPWTYOFHHBSKS-UUILKARUSA-N -2 0 636.111 3.165 40 10 KGCBRL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)c1 ZINC000408772375 1059724800 /nfs/dbraw/zinc/72/48/00/1059724800.db2.gz LGXIYBLLVOGTQR-OVCLIPMQSA-N -2 0 520.279 3.038 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408774622 1059724108 /nfs/dbraw/zinc/72/41/08/1059724108.db2.gz CMJBDZGNTVDMSJ-OVCLIPMQSA-N -2 0 503.305 3.286 40 10 KGCBRL O=C([O-])COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1I ZINC000408775222 1059724238 /nfs/dbraw/zinc/72/42/38/1059724238.db2.gz FQMXTUHHLWEISE-BJMVGYQFSA-N -2 0 636.111 3.165 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408775257 1059724072 /nfs/dbraw/zinc/72/40/72/1059724072.db2.gz GFEVVXUKJMXDSQ-VIZOYTHASA-N -2 0 503.305 3.204 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408775759 1059724198 /nfs/dbraw/zinc/72/41/98/1059724198.db2.gz JPKGQUMSEGXAPT-VGOFMYFVSA-N -2 0 570.723 3.473 40 10 KGCBRL Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(I)c(OCC(=O)[O-])c(I)c2)C1=O ZINC000408781014 1059728055 /nfs/dbraw/zinc/72/80/55/1059728055.db2.gz PVODGEQFPFKHCX-WUXMJOGZSA-N -2 0 632.148 3.334 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408781285 1059728102 /nfs/dbraw/zinc/72/81/02/1059728102.db2.gz BFGWLQWSKBQATC-AWNIVKPZSA-N -2 0 509.696 3.241 40 10 KGCBRL Cc1ccccc1N1C(=O)/C(=C/c2cc(I)c(OCC(=O)[O-])c(I)c2)C(=O)[N-]C1=S ZINC000408782297 1059022611 /nfs/dbraw/zinc/02/26/11/1059022611.db2.gz HDCACYQLKMVADO-WUXMJOGZSA-N -2 0 648.216 3.499 40 10 KGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(I)c3)C2=O)cc1 ZINC000408782736 1059730077 /nfs/dbraw/zinc/73/00/77/1059730077.db2.gz YRMIUWJIEQCKNQ-AWNIVKPZSA-N -2 0 585.148 3.492 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408785104 1059022714 /nfs/dbraw/zinc/02/27/14/1059022714.db2.gz YFPYSIFUDROFRP-VIZOYTHASA-N -2 0 550.305 3.046 40 10 KGCBRL Cc1cccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)[O-])c(I)c3)C(=O)[N-]C2=S)c1 ZINC000408785726 1059729431 /nfs/dbraw/zinc/72/94/31/1059729431.db2.gz BHWUXVVKBIJXBZ-AWNIVKPZSA-N -2 0 648.216 3.499 40 10 KGCBRL O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000408786865 1059729504 /nfs/dbraw/zinc/72/95/04/1059729504.db2.gz ORZNGKKQXCKPQN-NTUHNPAUSA-N -2 0 526.670 3.074 40 10 KGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(I)c3)C2=O)cc1C ZINC000408845967 1059026843 /nfs/dbraw/zinc/02/68/43/1059026843.db2.gz OFGQWNZLBKCWLN-OVCLIPMQSA-N -2 0 520.279 3.038 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000408846300 1059741458 /nfs/dbraw/zinc/74/14/58/1059741458.db2.gz JHQCUOYSWDSGDB-VZUCSPMQSA-N -2 0 578.075 3.407 40 10 KGCBRL CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)c1 ZINC000408847740 1059026806 /nfs/dbraw/zinc/02/68/06/1059026806.db2.gz OEBHCVGZUXBCJF-OVCLIPMQSA-N -2 0 518.906 3.276 40 10 KGCBRL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000408848821 1059746202 /nfs/dbraw/zinc/74/62/02/1059746202.db2.gz WBIOMKZWRXCUDR-LFYBBSHMSA-N -2 0 589.111 3.323 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408853300 1059027327 /nfs/dbraw/zinc/02/73/27/1059027327.db2.gz QURKCXSNYIMRTJ-VIZOYTHASA-N -2 0 503.305 3.204 40 10 KGCBRL COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000408853341 1059742982 /nfs/dbraw/zinc/74/29/82/1059742982.db2.gz NWMIGOPSJJHTGU-CIAFOILYSA-N -3 0 519.535 3.330 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c([O-])c(I)c1 ZINC000408853944 1059028146 /nfs/dbraw/zinc/02/81/46/1059028146.db2.gz TZBURMNCGHWLEE-XCVCLJGOSA-N -2 0 557.094 3.154 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408854992 1059743998 /nfs/dbraw/zinc/74/39/98/1059743998.db2.gz CGELWSRIOZVFFK-VIZOYTHASA-N -2 0 550.305 3.046 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408855129 1059744127 /nfs/dbraw/zinc/74/41/27/1059744127.db2.gz CHXMBBPHQWOUND-LZYBPNLTSA-N -2 0 564.332 3.437 40 10 KGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)cc1C ZINC000408855455 1059744031 /nfs/dbraw/zinc/74/40/31/1059744031.db2.gz NEZHPGAXTCLLRE-AWNIVKPZSA-N -2 0 507.240 3.188 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408857878 1059027411 /nfs/dbraw/zinc/02/74/11/1059027411.db2.gz NEWWZXQAUFUSQD-VIZOYTHASA-N -2 0 503.305 3.204 40 10 KGCBRL CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])cc(I)c3[O-])C2=O)c1 ZINC000408857895 1059027454 /nfs/dbraw/zinc/02/74/54/1059027454.db2.gz PLNYTQZXDOCHRB-RIYZIHGNSA-N -2 0 567.292 3.369 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c([O-])c(Br)c1 ZINC000408858568 1059748564 /nfs/dbraw/zinc/74/85/64/1059748564.db2.gz TYRVLLGSRXBSLU-XCVCLJGOSA-N -2 0 510.094 3.312 40 10 KGCBRL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])cc(I)c3[O-])C2=O)c1 ZINC000408895773 1059029897 /nfs/dbraw/zinc/02/98/97/1059029897.db2.gz FQEIKIPIHCTZDZ-VGOFMYFVSA-N -2 0 507.240 3.188 40 10 KGCBRL O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1I ZINC000408899596 1059030084 /nfs/dbraw/zinc/03/00/84/1059030084.db2.gz PKJJRPUEUIFVFP-NTUHNPAUSA-N -2 0 571.121 3.184 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(I)c1[O-] ZINC000408900747 1059030174 /nfs/dbraw/zinc/03/01/74/1059030174.db2.gz UMALDHFAXDGMKS-WUXMJOGZSA-N -2 0 513.631 3.225 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(I)c1[O-] ZINC000408903016 1059755267 /nfs/dbraw/zinc/75/52/67/1059755267.db2.gz NSXKZLGCVFITSL-WUXMJOGZSA-N -2 0 558.082 3.334 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000408903084 1059755955 /nfs/dbraw/zinc/75/59/55/1059755955.db2.gz OWRSOCHLZGHMNF-WUXMJOGZSA-N -2 0 511.082 3.492 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904183 1059755351 /nfs/dbraw/zinc/75/53/51/1059755351.db2.gz FZUQUXRXLZKIPR-WLRTZDKTSA-N -2 0 572.764 3.248 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904425 1059030573 /nfs/dbraw/zinc/03/05/73/1059030573.db2.gz JFRMOJRIGXKOJB-VGOFMYFVSA-N -2 0 566.373 3.211 40 10 KGCBRL CCc1ccccc1N1C(=O)/C(=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)[N-]C1=S ZINC000408904430 1059755320 /nfs/dbraw/zinc/75/53/20/1059755320.db2.gz JHPMSPPOGSGMCL-RIYZIHGNSA-N -2 0 566.373 3.157 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904735 1059003335 /nfs/dbraw/zinc/00/33/35/1059003335.db2.gz NTVDBQXRXFZRPX-AWNIVKPZSA-N -2 0 572.764 3.248 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408904885 1059754787 /nfs/dbraw/zinc/75/47/87/1059754787.db2.gz PZEVXSYGHGHQAZ-VGOFMYFVSA-N -2 0 550.305 3.046 40 10 KGCBRL CCc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)[O-])c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000408904982 1059754704 /nfs/dbraw/zinc/75/47/04/1059754704.db2.gz RKZHDYVTCJVTBC-OVCLIPMQSA-N -2 0 566.373 3.157 40 10 KGCBRL O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000408914603 1059031845 /nfs/dbraw/zinc/03/18/45/1059031845.db2.gz RBKNVGYBNRKSBG-NYYWCZLTSA-N -2 0 578.075 3.407 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408915589 1059031676 /nfs/dbraw/zinc/03/16/76/1059031676.db2.gz YHLLVLZECOVOKL-MKMNVTDBSA-N -2 0 507.268 3.117 40 10 KGCBRL CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408918215 1059763753 /nfs/dbraw/zinc/76/37/53/1059763753.db2.gz HRJZPJOHQHVIBI-AUWJEWJLSA-N -2 0 523.336 3.282 40 10 KGCBRL CCCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000408937149 1059765399 /nfs/dbraw/zinc/76/53/99/1059765399.db2.gz IIUFZMCGZDSSLU-OQLLNIDSSA-N -2 0 550.305 3.453 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OC ZINC000408938377 1059036923 /nfs/dbraw/zinc/03/69/23/1059036923.db2.gz QGOVEUZXODXOGN-RIYZIHGNSA-N -2 0 536.278 3.063 40 10 KGCBRL Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C(=O)[O-])cc4)C3=O)cc2)cc1 ZINC000408938557 1059781360 /nfs/dbraw/zinc/78/13/60/1059781360.db2.gz KWYXFPFUECVNAC-KGENOOAVSA-N -2 0 506.492 3.127 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OCC ZINC000408940958 1059778987 /nfs/dbraw/zinc/77/89/87/1059778987.db2.gz VWHXEKDNTZIDFM-OQLLNIDSSA-N -2 0 550.305 3.453 40 10 KGCBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C2=O)c(OC)c1 ZINC000408942702 1059777195 /nfs/dbraw/zinc/77/71/95/1059777195.db2.gz LABPYBYVQJXZIQ-RGVLZGJSSA-N -3 0 533.493 3.174 40 10 KGCBRL CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000408943991 1059769602 /nfs/dbraw/zinc/76/96/02/1059769602.db2.gz SZPIHGLYYUGOQO-RIYZIHGNSA-N -2 0 536.278 3.063 40 10 KGCBRL Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408944403 1059037346 /nfs/dbraw/zinc/03/73/46/1059037346.db2.gz UQJBAGDNARWNTP-XSFVSMFZSA-N -2 0 506.492 3.127 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000408944784 1059774304 /nfs/dbraw/zinc/77/43/04/1059774304.db2.gz VDMRNUWJBJNCPV-DEDYPNTBSA-N -2 0 536.518 3.136 40 10 KGCBRL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br ZINC000408951823 1059785272 /nfs/dbraw/zinc/78/52/72/1059785272.db2.gz MSHCADWNTXOHTE-QDEBKDIKSA-N 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3.141 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409041895 1059843486 /nfs/dbraw/zinc/84/34/86/1059843486.db2.gz KPZPYJMQHVZHDJ-IZZDOVSWSA-N -2 0 509.696 3.241 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409044050 1059054814 /nfs/dbraw/zinc/05/48/14/1059054814.db2.gz GKEUFWLRVIOICG-IZZDOVSWSA-N -2 0 556.696 3.083 40 10 KGCBRL O=C1[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000409044363 1059054976 /nfs/dbraw/zinc/05/49/76/1059054976.db2.gz BOFMSTNXMXUUDX-WUXMJOGZSA-N -2 0 511.082 3.492 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409044424 1059840659 /nfs/dbraw/zinc/84/06/59/1059840659.db2.gz BZVJJVCZCNWSDX-KPKJPENVSA-N -2 0 570.723 3.473 40 10 KGCBRL O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Br)c([O-])c(Br)c1 ZINC000409044994 1059054905 /nfs/dbraw/zinc/05/49/05/1059054905.db2.gz WZSJAEUELGAMFT-NYYWCZLTSA-N -2 0 511.082 3.492 40 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KGCBRL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(OCC)c3)C2=O)cc1 ZINC000409049506 1059847038 /nfs/dbraw/zinc/84/70/38/1059847038.db2.gz XGRDNOQFTBFEOW-CXUHLZMHSA-N -2 0 533.331 3.376 40 10 KGCBRL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(Br)c3)C2=O)cc1 ZINC000409049525 1059055279 /nfs/dbraw/zinc/05/52/79/1059055279.db2.gz XKLCOBBSZPGQKY-WUXMJOGZSA-N -2 0 524.121 3.370 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409050061 1059850448 /nfs/dbraw/zinc/85/04/48/1059850448.db2.gz ZTVACINODDICEH-WLRTZDKTSA-N -2 0 570.723 3.391 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000409053305 1059848994 /nfs/dbraw/zinc/84/89/94/1059848994.db2.gz BVDZESCFIUWDMT-FYJGNVAPSA-N -2 0 502.479 3.404 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409053883 1059848483 /nfs/dbraw/zinc/84/84/83/1059848483.db2.gz DFFAVDZAMVUVRK-WLRTZDKTSA-N -2 0 509.696 3.241 40 10 KGCBRL O=C([O-])c1ccc(COc2c(Br)cc(Br)cc2C=C2C(=O)[N-]C(=O)NC2=O)cc1 ZINC000409064019 1059853580 /nfs/dbraw/zinc/85/35/80/1059853580.db2.gz FTSPBYMNPCNVMF-UHFFFAOYSA-N -2 0 524.121 3.238 40 10 KGCBRL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1Br ZINC000409064315 1059852910 /nfs/dbraw/zinc/85/29/10/1059852910.db2.gz GNEBHTKIDVOAPB-LFYBBSHMSA-N -2 0 540.120 3.047 40 10 KGCBRL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000409065340 1059852743 /nfs/dbraw/zinc/85/27/43/1059852743.db2.gz KQLSQPJPUURTAV-LFYBBSHMSA-N -2 0 569.118 3.250 40 10 KGCBRL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000409068375 1059858910 /nfs/dbraw/zinc/85/89/10/1059858910.db2.gz SKYKPHRUNDZADA-FYJGNVAPSA-N -2 0 530.489 3.425 40 10 KGCBRL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCc4ccc(C(=O)[O-])cc4)c3)C2=O)cc1 ZINC000409070564 1059857533 /nfs/dbraw/zinc/85/75/33/1059857533.db2.gz ZOVCJWSYLCWHQO-HMAPJEAMSA-N -2 0 500.463 3.417 40 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502.907 3.263 40 10 KGCBRL COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409186627 1059918291 /nfs/dbraw/zinc/91/82/91/1059918291.db2.gz FSKBATQCFGRXOV-YBFXNURJSA-N -2 0 516.462 3.368 40 10 KGCBRL COC(=O)c1ccccc1-n1c(C)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c1C ZINC000409189768 1059064414 /nfs/dbraw/zinc/06/44/14/1059064414.db2.gz SMWIMWCOZNSUAM-DEDYPNTBSA-N -2 0 503.536 3.410 40 10 KGCBRL CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000409190676 1059924619 /nfs/dbraw/zinc/92/46/19/1059924619.db2.gz PKGSPTNUIXOWFE-RIYZIHGNSA-N -2 0 505.346 3.386 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1OC ZINC000409190906 1059924272 /nfs/dbraw/zinc/92/42/72/1059924272.db2.gz BDFCEBHWZBGHFO-RIYZIHGNSA-N -2 0 505.346 3.386 40 10 KGCBRL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(Br)c(Br)c1O ZINC000409190970 1059924361 /nfs/dbraw/zinc/92/43/61/1059924361.db2.gz CYPSMRSJXYEVTH-IZZDOVSWSA-N -2 0 556.188 3.455 40 10 KGCBRL CCCOc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1OCC ZINC000409191957 1059063698 /nfs/dbraw/zinc/06/36/98/1059063698.db2.gz RAMDPIZUOLTQEO-WOJGMQOQSA-N -2 0 512.515 3.008 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OC ZINC000409191983 1059924409 /nfs/dbraw/zinc/92/44/09/1059924409.db2.gz RPURWVXXSUXVKQ-RIYZIHGNSA-N -2 0 552.346 3.228 40 10 KGCBRL CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000409191994 1059924450 /nfs/dbraw/zinc/92/44/50/1059924450.db2.gz RXHVIFGBXHITDI-ZSOIEALJSA-N -2 0 552.346 3.228 40 10 KGCBRL COC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(C(=O)[O-])cc4)C3=O)c2C)c1 ZINC000409192836 1059064037 /nfs/dbraw/zinc/06/40/37/1059064037.db2.gz FQTOKIMECWCWNA-FYJGNVAPSA-N -2 0 503.536 3.410 40 10 KGCBRL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(Br)cc1OC ZINC000409193316 1059921842 /nfs/dbraw/zinc/92/18/42/1059921842.db2.gz JENLJDXCOLATLM-RIYZIHGNSA-N -2 0 505.346 3.386 40 10 KGCBRL COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(C(=O)[O-])cc4)C3=O)c2C)cc1 ZINC000409193673 1059923716 /nfs/dbraw/zinc/92/37/16/1059923716.db2.gz LAZIMDMCGJAYFB-FYJGNVAPSA-N -2 0 503.536 3.410 40 10 KGCBRL CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000409194788 1059923015 /nfs/dbraw/zinc/92/30/15/1059923015.db2.gz RDBKGKGAJICWDD-RIYZIHGNSA-N -2 0 505.346 3.386 40 10 KGCBRL CCCOc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3ccc(OCC(=O)[O-])c(OCC)c3)C2=O)cc1OCC ZINC000409195048 1059064106 /nfs/dbraw/zinc/06/41/06/1059064106.db2.gz QZEVFNZRBRMCRV-XDHOZWIPSA-N -2 0 526.542 3.398 40 10 KGCBRL COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409221601 1059934198 /nfs/dbraw/zinc/93/41/98/1059934198.db2.gz STDFMADSACDFCX-JXCQQFQQSA-N -2 0 503.305 3.284 40 10 KGCBRL COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409221602 1059933996 /nfs/dbraw/zinc/93/39/96/1059933996.db2.gz STDFMADSACDFCX-XBUHWIKASA-N -2 0 503.305 3.284 40 10 KGCBRL COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409239949 1059940033 /nfs/dbraw/zinc/94/00/33/1059940033.db2.gz IRFWJOXRTVJWGE-BTAWCLGRSA-N -2 0 505.346 3.141 40 10 KGCBRL COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409239952 1059066065 /nfs/dbraw/zinc/06/60/65/1059066065.db2.gz IRFWJOXRTVJWGE-ZRRZQRFHSA-N -2 0 505.346 3.141 40 10 KGCBRL COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409243898 1059939094 /nfs/dbraw/zinc/93/90/94/1059939094.db2.gz YSXISJPQUDPYCS-HGLKBHAMSA-N -2 0 505.346 3.141 40 10 KGCBRL COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409243899 1059938975 /nfs/dbraw/zinc/93/89/75/1059938975.db2.gz YSXISJPQUDPYCS-KBVGCWLLSA-N -2 0 505.346 3.141 40 10 KGCBRL COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409247602 1059941812 /nfs/dbraw/zinc/94/18/12/1059941812.db2.gz IOHSTGCLGVNIMC-JXCQQFQQSA-N -2 0 519.373 3.449 40 10 KGCBRL COc1cccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409247603 1059941866 /nfs/dbraw/zinc/94/18/66/1059941866.db2.gz IOHSTGCLGVNIMC-XBUHWIKASA-N -2 0 519.373 3.449 40 10 KGCBRL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000409335270 1059957841 /nfs/dbraw/zinc/95/78/41/1059957841.db2.gz KRXOMPOCNLTKLE-QPEQYQDCSA-N -2 0 507.240 3.134 40 10 KGCBRL CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC(=O)[O-])c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000409369750 1059969483 /nfs/dbraw/zinc/96/94/83/1059969483.db2.gz FZMHJVREGFXBAR-OVCLIPMQSA-N -2 0 519.373 3.315 40 10 KGCBRL CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OCC(=O)[O-])cc3Br)C(=O)[N-]C2=S)cc1 ZINC000409383604 1059976433 /nfs/dbraw/zinc/97/64/33/1059976433.db2.gz XZEGPUAWCQPVFW-OVCLIPMQSA-N -2 0 519.373 3.315 40 10 KGCBRL CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(I)c3)C(=O)[N-]C2=S)cc1 ZINC000409384146 1059972207 /nfs/dbraw/zinc/97/22/07/1059972207.db2.gz BLGMQAYLHSUWFG-OQLLNIDSSA-N -2 0 536.347 3.148 40 10 KGCBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])o4)c(OC)c3)C2=O)c(OC)c1 ZINC000409386622 1059974038 /nfs/dbraw/zinc/97/40/38/1059974038.db2.gz VVSKXDXXEPZVND-LICLKQGHSA-N -2 0 522.466 3.249 40 10 KGCBRL COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])o4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000409386755 1059072591 /nfs/dbraw/zinc/07/25/91/1059072591.db2.gz XIAOUOXGGLYIEG-WOJGMQOQSA-N -2 0 508.508 3.405 40 10 KGCBRL C[C@H](Oc1c(I)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I)C(=O)[O-] ZINC000409398411 1059991006 /nfs/dbraw/zinc/99/10/06/1059991006.db2.gz ALQSQHOTMMPSPA-BNDQCTAISA-N -2 0 604.138 3.209 40 10 KGCBRL C[C@@H](Oc1c(I)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I)C(=O)[O-] ZINC000409398412 1059991073 /nfs/dbraw/zinc/99/10/73/1059991073.db2.gz ALQSQHOTMMPSPA-QVASGMJFSA-N -2 0 604.138 3.209 40 10 KGCBRL COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(Br)c(Br)c1OCC(=O)[O-] ZINC000409400906 1059996420 /nfs/dbraw/zinc/99/64/20/1059996420.db2.gz VAGOXNYRFBHUKR-GHXNOFRVSA-N -2 0 526.137 3.145 40 10 KGCBRL CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1O[C@@H](C)C(=O)[O-] ZINC000409409187 1059999489 /nfs/dbraw/zinc/99/94/89/1059999489.db2.gz UEDBASUUXDYEIQ-ZENNRRHLSA-N -2 0 522.295 3.003 40 10 KGCBRL