smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012621721 195057280 /nfs/dbraw/zinc/05/72/80/195057280.db2.gz JCCLXFVAGCRVFA-OEAKJJBVSA-N -1 0 474.926 4.894 40 30 JJEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1OCC ZINC000059104766 195388294 /nfs/dbraw/zinc/38/82/94/195388294.db2.gz SMVUSEXBROGNGS-XMHGGMMESA-N -1 0 480.517 4.954 40 30 JJEBRM O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Br)c([O-])c(Br)c1 ZINC000059105682 195388715 /nfs/dbraw/zinc/38/87/15/195388715.db2.gz HHPVWOTUEWAMNO-NTUHNPAUSA-N -1 0 472.133 4.948 40 30 JJEBRM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1C#N ZINC000059135845 195390820 /nfs/dbraw/zinc/39/08/20/195390820.db2.gz HCTFNVCFLPDFMY-XDHOZWIPSA-N -1 0 487.512 4.957 40 30 JJEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000059198213 195394540 /nfs/dbraw/zinc/39/45/40/195394540.db2.gz IBEDIPVDWKJOQE-OQLLNIDSSA-N -1 0 489.709 4.630 40 30 JJEBRM C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000015012955 518265235 /nfs/dbraw/zinc/26/52/35/518265235.db2.gz KUJRPDUYKGYCCD-UNOMPAQXSA-N -1 0 471.918 4.685 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc(Br)c1O ZINC000033309040 520624303 /nfs/dbraw/zinc/62/43/03/520624303.db2.gz OEGKUXZKYHLGHQ-HLNFITAXSA-N -1 0 491.363 4.876 40 30 JJEBRM Cc1[n-]n(-c2nc(C(C)(C)C)cs2)c(=O)c1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000012403908 520899296 /nfs/dbraw/zinc/89/92/96/520899296.db2.gz FNEHUJFONNUUGX-BKUYFWCQSA-N -1 0 455.327 4.846 40 30 JJEBRM CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])S/C1=N\c1ccc(Cl)cc1 ZINC000015016712 523670513 /nfs/dbraw/zinc/67/05/13/523670513.db2.gz WMFYTGXTWVHDAC-KISZYUCXSA-N -1 0 481.755 4.800 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1c(F)cccc1F ZINC000033699810 524641625 /nfs/dbraw/zinc/64/16/25/524641625.db2.gz DJOJEUGSIGIKNZ-CFRMEGHHSA-N -1 0 476.461 4.519 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1c(F)cccc1F ZINC000015912957 524641659 /nfs/dbraw/zinc/64/16/59/524641659.db2.gz DJOJEUGSIGIKNZ-ZMOGYAJESA-N -1 0 476.461 4.519 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1 ZINC000009097214 524643579 /nfs/dbraw/zinc/64/35/79/524643579.db2.gz PUDFWOPMPICKOG-DHRITJCHSA-N -1 0 494.451 4.869 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000033412162 524646094 /nfs/dbraw/zinc/64/60/94/524646094.db2.gz GQPXRZGIZUEPCQ-UCQKPKSFSA-N -1 0 474.926 4.894 40 30 JJEBRM Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])S1 ZINC000015016112 525749928 /nfs/dbraw/zinc/74/99/28/525749928.db2.gz IEWBMMMPMJZBRQ-PXNMLYILSA-N -1 0 481.755 4.766 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000102660406 535425326 /nfs/dbraw/zinc/42/53/26/535425326.db2.gz CXLDBXSRMVEKAN-DBOFRQRBSA-N -1 0 491.363 4.788 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Br)c1OC ZINC000102660395 535659102 /nfs/dbraw/zinc/65/91/02/535659102.db2.gz OWNJXHGWVGPJIV-HLNFITAXSA-N -1 0 491.363 4.788 40 30 JJEBRM CCOc1ccc(/C=N/[N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1OCC ZINC000001657191 553981843 /nfs/dbraw/zinc/98/18/43/553981843.db2.gz ISBXJIUHSYHPBB-UFFVCSGVSA-N -1 0 451.759 4.757 40 30 JJEBRM Cc1ccc(Nc2nc([N-]N=C3c4ccccc4NC3=O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872897 554769726 /nfs/dbraw/zinc/76/97/26/554769726.db2.gz LLWPWSLEBANJFK-UHFFFAOYSA-N -1 0 495.503 4.652 40 30 JJEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000009324236 555097044 /nfs/dbraw/zinc/09/70/44/555097044.db2.gz BHRVRNCQCBDXSC-ODLFYWEKSA-N -1 0 458.543 4.619 40 30 JJEBRM O=[N+]([O-])c1ccc([O-])c(C=NNc2nc(-c3ccc(Br)cc3)nc3c2CCCC3)c1 ZINC000013563130 555498135 /nfs/dbraw/zinc/49/81/35/555498135.db2.gz MLHLITRHAOJKSG-FSJBWODESA-N -1 0 468.311 4.845 40 30 JJEBRM C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000014155117 555713149 /nfs/dbraw/zinc/71/31/49/555713149.db2.gz WPDUCSFZEAOLHA-UHFFFAOYSA-N -1 0 483.977 4.617 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000012564995 556061405 /nfs/dbraw/zinc/06/14/05/556061405.db2.gz IZVJAHBFTNUTCB-OEAKJJBVSA-N -1 0 474.926 4.894 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccccc1Cl ZINC000012570095 556073210 /nfs/dbraw/zinc/07/32/10/556073210.db2.gz WCFBIOYUWKOOOI-OEAKJJBVSA-N -1 0 474.926 4.894 40 30 JJEBRM COc1cc([N+](=O)[O-])ccc1N=Nc1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1 ZINC000100296380 569756923 /nfs/dbraw/zinc/75/69/23/569756923.db2.gz ODPVZXPSXXBLEE-WEMUOSSPSA-N -1 0 498.524 4.946 40 30 JJEBRM COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2C2CCCCC2)cc1 ZINC000100298042 569756947 /nfs/dbraw/zinc/75/69/47/569756947.db2.gz UYZSAGOAQUBKTE-UMDPPSHTSA-N -1 0 494.569 4.873 40 30 JJEBRM COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1OCC(=O)[O-] ZINC000101007590 569779011 /nfs/dbraw/zinc/77/90/11/569779011.db2.gz FEYKURGITMOQKX-XECRPNIISA-N -1 0 460.511 4.967 40 30 JJEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)cc1OCC ZINC000101015240 569779486 /nfs/dbraw/zinc/77/94/86/569779486.db2.gz XGXPXLOXAJORRQ-JYMAMDRGSA-N -1 0 495.663 4.860 40 30 JJEBRM CC(=O)/C(=C\c1ccc(N(C)C)cc1)C(=O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000103541897 569835974 /nfs/dbraw/zinc/83/59/74/569835974.db2.gz BSFGLRUTZIARNV-HAVVHWLPSA-N -1 0 452.510 4.618 40 30 JJEBRM O=C([O-])[C@]1(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F ZINC000103664658 569836861 /nfs/dbraw/zinc/83/68/61/569836861.db2.gz HTPSTCZKHQKOES-BXXZVTAOSA-N -1 0 488.093 4.670 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000118918570 569863384 /nfs/dbraw/zinc/86/33/84/569863384.db2.gz KHHCHMMZQMHIEE-JAJVLMIISA-N -1 0 494.632 4.625 40 30 JJEBRM C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1)C(=O)[O-] ZINC000211513709 569876204 /nfs/dbraw/zinc/87/62/04/569876204.db2.gz RZIAHXLZDAAWFL-NKUMRXJFSA-N -1 0 483.615 4.833 40 30 JJEBRM Cc1nnc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)[O-])o1 ZINC000408632100 569983452 /nfs/dbraw/zinc/98/34/52/569983452.db2.gz VOQTUFOZLPYUMQ-NVMNQCDNSA-N -1 0 472.320 4.809 40 30 JJEBRM C=CCOc1c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc([N+](=O)[O-])cc1OC ZINC000408632657 569983934 /nfs/dbraw/zinc/98/39/34/569983934.db2.gz GMIROTIKAPCJEY-LICLKQGHSA-N -1 0 488.909 4.825 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000408694185 570016754 /nfs/dbraw/zinc/01/67/54/570016754.db2.gz DZOUSGRXPFXOCC-BUVRLJJBSA-N -1 0 499.567 4.669 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1cccc(F)c1 ZINC000408694477 570017022 /nfs/dbraw/zinc/01/70/22/570017022.db2.gz IHDHIHNJYHXSHM-HZHRSRAPSA-N -1 0 492.547 4.936 40 30 JJEBRM O=[N+]([O-])c1cc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)c([O-])c([N+](=O)[O-])c1 ZINC000408721330 570026886 /nfs/dbraw/zinc/02/68/86/570026886.db2.gz OWZIJFFZYIZMNL-DNTJNYDQSA-N -1 0 472.211 4.629 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408740131 570031768 /nfs/dbraw/zinc/03/17/68/570031768.db2.gz IPYRXFAMYDDOKG-PGLVWIQMSA-N -1 0 476.539 4.512 40 30 JJEBRM CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)ccc1OCC(=O)[O-] ZINC000408749070 570033490 /nfs/dbraw/zinc/03/34/90/570033490.db2.gz KXUHAVGEJLXSTI-CAOOACKPSA-N -1 0 467.330 4.747 40 30 JJEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O ZINC000408753173 570034837 /nfs/dbraw/zinc/03/48/37/570034837.db2.gz DXTJJRJKXJDGMY-PBXDPIQXSA-N -1 0 483.391 4.839 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1CC=C ZINC000408762196 570037139 /nfs/dbraw/zinc/03/71/39/570037139.db2.gz NOFBQXSCRHWARN-XMHGGMMESA-N -1 0 481.346 4.717 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC ZINC000408777809 570040686 /nfs/dbraw/zinc/04/06/86/570040686.db2.gz JICXYCHLZRYICC-CPNJWEJPSA-N -1 0 454.910 4.532 40 30 JJEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000408778294 570040818 /nfs/dbraw/zinc/04/08/18/570040818.db2.gz SDEHMFXDNNLUON-LFVJCYFKSA-N -1 0 455.514 4.634 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000408789032 570043690 /nfs/dbraw/zinc/04/36/90/570043690.db2.gz IGLSCVNPMLCATI-OQLLNIDSSA-N -1 0 475.726 4.642 40 30 JJEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(C)n(-c2ccc(C(=O)[O-])cc2)c1C ZINC000408796539 570044533 /nfs/dbraw/zinc/04/45/33/570044533.db2.gz YNPNZKNSUBWFDF-HSZRJFAPSA-N -1 0 468.509 4.534 40 30 JJEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408803994 570046756 /nfs/dbraw/zinc/04/67/56/570046756.db2.gz BPDOBYPIENCAGZ-MHWRWJLKSA-N -1 0 475.726 4.642 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC ZINC000408806997 570047906 /nfs/dbraw/zinc/04/79/06/570047906.db2.gz CLKJCNLGYGXQOW-NTEUORMPSA-N -1 0 461.301 4.542 40 30 JJEBRM C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408812563 570049440 /nfs/dbraw/zinc/04/94/40/570049440.db2.gz NJQOZFRRLXAHEX-MOSHPQCFSA-N -1 0 453.516 4.757 40 30 JJEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408814690 570050087 /nfs/dbraw/zinc/05/00/87/570050087.db2.gz PYMLUBZNXKGRKK-FYJGNVAPSA-N -1 0 484.581 4.881 40 30 JJEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O ZINC000408836506 570053167 /nfs/dbraw/zinc/05/31/67/570053167.db2.gz RWVRVHBWDAGMFW-XQNSMLJCSA-N -1 0 486.911 4.597 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000408846360 570054564 /nfs/dbraw/zinc/05/45/64/570054564.db2.gz JWFLPSGIMVUTQE-CXUHLZMHSA-N -1 0 489.753 4.951 40 30 JJEBRM Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)S1 ZINC000408852601 570055862 /nfs/dbraw/zinc/05/58/62/570055862.db2.gz LTSDJIPRWQYCLG-PXNMLYILSA-N -1 0 481.755 4.766 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1OCC ZINC000408868201 570058713 /nfs/dbraw/zinc/05/87/13/570058713.db2.gz MXOIEHREUIBJIV-ATVHPVEESA-N -1 0 499.361 4.641 40 30 JJEBRM C=CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000408895752 570067020 /nfs/dbraw/zinc/06/70/20/570067020.db2.gz FMOZQBAGTHCYPP-HKWRFOASSA-N -1 0 454.910 4.750 40 30 JJEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1Cl ZINC000408898424 570067771 /nfs/dbraw/zinc/06/77/71/570067771.db2.gz MEQLDTKYTLAPPM-GDNBJRDFSA-N -1 0 475.726 4.642 40 30 JJEBRM C=CCn1c(C)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000408900509 570068299 /nfs/dbraw/zinc/06/82/99/570068299.db2.gz TZFNQCLHJXDZLC-CPNJWEJPSA-N -1 0 464.319 4.565 40 30 JJEBRM COc1cc(/C=N\c2ccc(Cl)cc2Cl)cc(I)c1OCC(=O)[O-] ZINC000408905282 570070559 /nfs/dbraw/zinc/07/05/59/570070559.db2.gz WPCUFTKYBWWWIU-SCDVKCJHSA-N -1 0 480.085 4.821 40 30 JJEBRM COc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000408959621 570085289 /nfs/dbraw/zinc/08/52/89/570085289.db2.gz CDBYGMFUVWXXMK-HMAPJEAMSA-N -1 0 460.511 4.864 40 30 JJEBRM COC(=O)c1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)N2C)cc1 ZINC000408962122 570086283 /nfs/dbraw/zinc/08/62/83/570086283.db2.gz QDFOSDKVCPFHPA-HPHYVGLOSA-N -1 0 476.510 4.974 40 30 JJEBRM CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1OCC(=O)[O-] ZINC000408967079 570087758 /nfs/dbraw/zinc/08/77/58/570087758.db2.gz SCGYDMIWLOTUSH-LICLKQGHSA-N -1 0 491.363 4.511 40 30 JJEBRM CCOc1ccc(N=C2S/C(=C\c3ccc(O[C@H](C)C(=O)[O-])c(OC)c3)C(=O)N2CC)cc1 ZINC000409012005 570099802 /nfs/dbraw/zinc/09/98/02/570099802.db2.gz IJHSCVCXWOQRQR-AHTBGLLYSA-N -1 0 470.547 4.570 40 30 JJEBRM N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)o2)cc1 ZINC000409023262 570103584 /nfs/dbraw/zinc/10/35/84/570103584.db2.gz ZVYPBDMODPAYPZ-MHWRWJLKSA-N -1 0 468.321 4.956 40 30 JJEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1Cl ZINC000409041463 570107611 /nfs/dbraw/zinc/10/76/11/570107611.db2.gz JMIFBOPCZIFKSV-MDWZMJQESA-N -1 0 463.704 4.634 40 30 JJEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000409043112 570107953 /nfs/dbraw/zinc/10/79/53/570107953.db2.gz PVTQZVPDUVZINQ-OQLLNIDSSA-N -1 0 496.144 4.987 40 30 JJEBRM C#CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)[O-])C2=C1C(=O)CCC2 ZINC000409048745 570109320 /nfs/dbraw/zinc/10/93/20/570109320.db2.gz TUNJDRLBQSZUFG-UHFFFAOYSA-N -1 0 474.340 4.503 40 30 JJEBRM C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000409049858 570109639 /nfs/dbraw/zinc/10/96/39/570109639.db2.gz YFXGNVISFTUKGP-PXLXIMEGSA-N -1 0 477.538 4.761 40 30 JJEBRM 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4.527 40 30 JJEBRM CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)[O-] ZINC000409050270 195499009 /nfs/dbraw/zinc/49/90/09/195499009.db2.gz TVYJWHZDJIJJKH-UHFFFAOYSA-N -1 0 481.589 4.864 40 30 JJEBRM CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)c2ccccc21 ZINC000409051844 195503152 /nfs/dbraw/zinc/50/31/52/195503152.db2.gz BVFQZEYZFAOUBV-WAWHQBRESA-N -1 0 491.569 4.835 40 30 JJEBRM CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000102934099 130416611 /nfs/dbraw/zinc/41/66/11/130416611.db2.gz DXFCZJPHFKHCFK-BUVRLJJBSA-N -1 0 495.001 4.725 40 30 JJEBRM CC(N=Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000033655565 518454070 /nfs/dbraw/zinc/45/40/70/518454070.db2.gz DREZQYXDICCTGI-QRVIBDJDSA-N -1 0 488.909 4.614 40 30 JJEBRM O=C([O-])CN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccccc2)C2=C1CCCC2=O ZINC000019913900 527607313 /nfs/dbraw/zinc/60/73/13/527607313.db2.gz YUEBWFWOMYIEPJ-UHFFFAOYSA-N -1 0 457.526 4.764 40 30 JJEBRM CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CCN(CCc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 ZINC000023352604 556048134 /nfs/dbraw/zinc/04/81/34/556048134.db2.gz NENJLVZBJBUVJM-GDLZYMKVSA-N -1 0 497.618 4.913 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1 ZINC000012561828 556055499 /nfs/dbraw/zinc/05/54/99/556055499.db2.gz KUXPQIBIRQBBJY-DHRITJCHSA-N -1 0 494.451 4.869 40 30 JJEBRM CCN1C(=O)C(=CNc2ccccc2)S/C1=N\[N-]c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000018207114 556310024 /nfs/dbraw/zinc/31/00/24/556310024.db2.gz RJKLMVFGIBFCOY-MXQULWKESA-N -1 0 466.548 4.950 40 30 JJEBRM Cc1ccc(C2N=NC(=S)N2N=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000019800583 556377863 /nfs/dbraw/zinc/37/78/63/556377863.db2.gz XMZOCJBWSVTTFN-UWVJOHFNSA-N -1 0 468.174 4.655 40 30 JJEBRM COCCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)S/C1=N\c1ccccc1 ZINC000100275292 569756608 /nfs/dbraw/zinc/75/66/08/569756608.db2.gz BPFPCJVDNAJCCN-NETVRMAUSA-N -1 0 481.357 4.707 40 30 JJEBRM CC(=O)N(C)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000100538400 569764036 /nfs/dbraw/zinc/76/40/36/569764036.db2.gz ITXYHRHFKYGKLJ-LHLOQNFPSA-N -1 0 466.954 4.637 40 30 JJEBRM CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N/c1cc(Cl)c([O-])c(Cl)c1 ZINC000101597400 569801719 /nfs/dbraw/zinc/80/17/19/569801719.db2.gz OXMOUMZNESLHBN-CLXZYQIKSA-N -1 0 452.363 4.988 40 30 JJEBRM Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102863252 569825277 /nfs/dbraw/zinc/82/52/77/569825277.db2.gz RGHRGTBKBUTSJT-TZRRMPRUSA-N -1 0 469.566 4.858 40 30 JJEBRM O=C(Nc1ccccc1[N+](=O)[O-])/C(=N\Nc1cccc(Cl)c1)c1c(=O)oc2ccccc2c1[O-] ZINC000104295336 569844861 /nfs/dbraw/zinc/84/48/61/569844861.db2.gz AJXXZZXPNBEBDZ-OOAXWGSJSA-N -1 0 478.848 4.515 40 30 JJEBRM CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)[N-]C2=S)cc1 ZINC000107678271 569857009 /nfs/dbraw/zinc/85/70/09/569857009.db2.gz KUZKBDVXLHJGHO-HZHRSRAPSA-N -1 0 467.550 4.531 40 30 JJEBRM 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CCSc1nnc(C)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2ccc(C)c(Cl)c2)o1 ZINC000022569624 555937114 /nfs/dbraw/zinc/93/71/14/555937114.db2.gz XZNHSEFBVIJBLW-CSKARUKUSA-N -1 0 462.000 4.799 40 30 JJEBRM CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1 ZINC000027563932 556297525 /nfs/dbraw/zinc/29/75/25/556297525.db2.gz HONZZDNGOXFIJO-UHFFFAOYSA-N -1 0 479.602 4.717 40 30 JJEBRM CCCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1OC ZINC000032115000 556421897 /nfs/dbraw/zinc/42/18/97/556421897.db2.gz NPFRRXJLZGHAEU-SRZZPIQSSA-N -1 0 450.289 4.951 40 30 JJEBRM CCOc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000062630767 569613841 /nfs/dbraw/zinc/61/38/41/569613841.db2.gz ASJMLZUKSYITKL-LFVJCYFKSA-N -1 0 484.534 4.639 40 30 JJEBRM COc1cc(/C=C2\S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000106380552 569854136 /nfs/dbraw/zinc/85/41/36/569854136.db2.gz JZIFASUDXZDOFV-MTJSOVHGSA-N -1 0 464.499 4.765 40 30 JJEBRM C=CCOc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc1Br ZINC000137667731 569865217 /nfs/dbraw/zinc/86/52/17/569865217.db2.gz HIAHZDNFSPSXJD-SFRCHEHXSA-N -1 0 450.383 4.846 40 30 JJEBRM C=CCOc1c(I)cc(CNc2cccc(C(=O)[O-])c2)cc1OCC ZINC000408608444 569971771 /nfs/dbraw/zinc/97/17/71/569971771.db2.gz LPGGIUPOAMQALC-UHFFFAOYSA-N -1 0 453.276 4.565 40 30 JJEBRM C=CCn1cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])c2ccccc21 ZINC000408632480 569983731 /nfs/dbraw/zinc/98/37/31/569983731.db2.gz JDTCQDSIVXDKLD-MTJSOVHGSA-N -1 0 462.531 4.847 40 30 JJEBRM C#CCOc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1OCC ZINC000408634124 569985015 /nfs/dbraw/zinc/98/50/15/569985015.db2.gz PKTJVXQHZHUQDT-UYRXBGFRSA-N -1 0 455.923 4.754 40 30 JJEBRM C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc1OCC ZINC000408634481 569985147 /nfs/dbraw/zinc/98/51/47/569985147.db2.gz VCZPMQASSVJTMW-NHDPSOOVSA-N -1 0 484.530 4.935 40 30 JJEBRM COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)S1 ZINC000408720671 570026531 /nfs/dbraw/zinc/02/65/31/570026531.db2.gz BVXMJUTUDDUPEK-ZSOIEALJSA-N -1 0 484.169 4.817 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Nc2ccccc2)cc1 ZINC000408740524 570031859 /nfs/dbraw/zinc/03/18/59/570031859.db2.gz GSUPUYPQOORQEJ-UMFTVLFGSA-N -1 0 493.386 4.959 40 30 JJEBRM CCOc1cc(/C=C2/SC(=Nc3cc(Cl)ccc3Cl)NC2=O)ccc1OCC(=O)[O-] ZINC000408748566 570033276 /nfs/dbraw/zinc/03/32/76/570033276.db2.gz FERXZYGPKJCNIO-CAOOACKPSA-N -1 0 467.330 4.747 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1OC ZINC000408765557 570037919 /nfs/dbraw/zinc/03/79/19/570037919.db2.gz MCBBQZXRPRMGAT-LDADJPATSA-N -1 0 499.361 4.560 40 30 JJEBRM O=C([O-])[C@]1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C1(F)F ZINC000226459544 570038030 /nfs/dbraw/zinc/03/80/30/570038030.db2.gz HTPSTCZKHQKOES-UZBSEBFBSA-N -1 0 488.093 4.670 40 30 JJEBRM C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Br ZINC000408791403 570043967 /nfs/dbraw/zinc/04/39/67/570043967.db2.gz XEBOFZURUPVPHB-LMCHCYRTSA-N -1 0 473.348 4.946 40 30 JJEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000408796380 570044464 /nfs/dbraw/zinc/04/44/64/570044464.db2.gz NXTAWYLIMZNZND-RSOZMKCKSA-N -1 0 476.514 4.934 40 30 JJEBRM COC(=O)c1cccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)[O-])cc4)N(C)C3=O)c2C)c1 ZINC000408797619 570044617 /nfs/dbraw/zinc/04/46/17/570044617.db2.gz SHPTYPLBDMNYET-ZPHFMMIUSA-N -1 0 489.553 4.813 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc1OCC ZINC000408809897 570048776 /nfs/dbraw/zinc/04/87/76/570048776.db2.gz SMHATBMNOAKTOH-GZTJUZNOSA-N -1 0 454.910 4.587 40 30 JJEBRM C#CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1=O ZINC000408824288 570052349 /nfs/dbraw/zinc/05/23/49/570052349.db2.gz GONKVYXTRZRSNL-CJLVFECKSA-N -1 0 486.911 4.597 40 30 JJEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O ZINC000408827086 570052527 /nfs/dbraw/zinc/05/25/27/570052527.db2.gz CGVQDRTWMWQGDP-LDADJPATSA-N -1 0 492.915 4.742 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC ZINC000408834749 570053015 /nfs/dbraw/zinc/05/30/15/570053015.db2.gz LSJUQBKAMOQXPR-LFVJCYFKSA-N -1 0 498.535 4.814 40 30 JJEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000408843293 570053978 /nfs/dbraw/zinc/05/39/78/570053978.db2.gz DDGBPDGAGXQVSZ-SRZZPIQSSA-N -1 0 472.570 4.927 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OCC ZINC000408845086 570054307 /nfs/dbraw/zinc/05/43/07/570054307.db2.gz JWTUAARNKJIFKW-SDNWHVSQSA-N -1 0 477.369 4.788 40 30 JJEBRM C=CCc1cc(/C=N\c2ccc(I)cc2C)cc(OC)c1OCC(=O)[O-] ZINC000408859462 570057065 /nfs/dbraw/zinc/05/70/65/570057065.db2.gz WYOHGBMGZWXFSY-JJFYIABZSA-N -1 0 465.287 4.551 40 30 JJEBRM C=CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000408898369 570067775 /nfs/dbraw/zinc/06/77/75/570067775.db2.gz LSXAPALUXPIAQQ-QJOMJCCJSA-N -1 0 456.498 4.860 40 30 JJEBRM C#CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000408901628 570068779 /nfs/dbraw/zinc/06/87/79/570068779.db2.gz ZGZSJKHXZYICGD-MOHJPFBDSA-N -1 0 468.509 4.697 40 30 JJEBRM CCN1C(=O)/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408930418 570079733 /nfs/dbraw/zinc/07/97/33/570079733.db2.gz WUWCYPIWSDNHEF-AULJNTNUSA-N -1 0 482.562 4.923 40 30 JJEBRM CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1CC ZINC000408931305 570080004 /nfs/dbraw/zinc/08/00/04/570080004.db2.gz JTLJXNGUHRJYIZ-VTNZUCANSA-N -1 0 474.966 4.938 40 30 JJEBRM C=CCOc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)c1 ZINC000408935123 570081178 /nfs/dbraw/zinc/08/11/78/570081178.db2.gz GUWUGQKFMBKRNF-XNTDXEJSSA-N -1 0 450.800 4.590 40 30 JJEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1O ZINC000408983007 570091299 /nfs/dbraw/zinc/09/12/99/570091299.db2.gz JOTULGFXHQKQFE-NVNXTCNLSA-N -1 0 475.726 4.511 40 30 JJEBRM C=CCOc1cc(Br)c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000408984426 570091705 /nfs/dbraw/zinc/09/17/05/570091705.db2.gz QWEVGFCMRGBXGN-PDGQHHTCSA-N -1 0 499.361 4.641 40 30 JJEBRM O=C([O-])c1ccc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1Cl ZINC000408999578 570096017 /nfs/dbraw/zinc/09/60/17/570096017.db2.gz LSSAWZRKCJFLQC-MRUKODCESA-N -1 0 453.907 4.831 40 30 JJEBRM COc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409021102 570103008 /nfs/dbraw/zinc/10/30/08/570103008.db2.gz XYDXKVGFCAYLHZ-BXQYWKRASA-N -1 0 491.363 4.543 40 30 JJEBRM CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1O ZINC000409037213 570106774 /nfs/dbraw/zinc/10/67/74/570106774.db2.gz SOXRVJDCDTWEHQ-UHFFFAOYSA-N -1 0 457.954 4.816 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl ZINC000409046146 570108824 /nfs/dbraw/zinc/10/88/24/570108824.db2.gz IVSXFEOYDISKIN-VGOFMYFVSA-N -1 0 451.693 4.878 40 30 JJEBRM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)o1 ZINC000409058764 570113056 /nfs/dbraw/zinc/11/30/56/570113056.db2.gz LAMPIZWSJLRUSR-PEOCZFDFSA-N -1 0 479.470 4.795 40 30 JJEBRM COC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)[O-])c4)N(C)C3=O)o2)c1 ZINC000409062003 570114683 /nfs/dbraw/zinc/11/46/83/570114683.db2.gz LLVNENBFKCBDRV-CFPRZNBBSA-N -1 0 462.483 4.665 40 30 JJEBRM C#CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC ZINC000409067420 570116919 /nfs/dbraw/zinc/11/69/19/570116919.db2.gz YAQFSWXLMIFCPW-LDADJPATSA-N -1 0 499.350 4.799 40 30 JJEBRM CCOC(=O)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OC ZINC000409069136 570117592 /nfs/dbraw/zinc/11/75/92/570117592.db2.gz LNAHLEFQSONUEP-RVFNTIOESA-N -1 0 470.503 4.553 40 30 JJEBRM C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC ZINC000409069848 570117776 /nfs/dbraw/zinc/11/77/76/570117776.db2.gz XEPRNJNIRKKFCL-UHFFFAOYSA-N -1 0 497.975 4.639 40 30 JJEBRM C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(OCC)c1OC ZINC000409070493 570118107 /nfs/dbraw/zinc/11/81/07/570118107.db2.gz YMVTUFWBQQKTEE-UHFFFAOYSA-N -1 0 479.573 4.711 40 30 JJEBRM C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC ZINC000409073604 570119263 /nfs/dbraw/zinc/11/92/63/570119263.db2.gz QMTWVTJEFMMEER-UHFFFAOYSA-N -1 0 465.546 4.538 40 30 JJEBRM CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cn(CC(=O)[O-])c3ccccc23)C1=O ZINC000409126498 570138141 /nfs/dbraw/zinc/13/81/41/570138141.db2.gz BLUITSXPAACHRT-NDENLUEZSA-N -1 0 462.527 4.578 40 30 JJEBRM O=C([O-])c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000409233724 570178837 /nfs/dbraw/zinc/17/88/37/570178837.db2.gz WHFDMGQPLUVQOA-XEFHAZNFSA-N -1 0 473.554 4.959 40 30 JJEBRM COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1O[C@H](C)C(=O)[O-] ZINC000409236119 570179765 /nfs/dbraw/zinc/17/97/65/570179765.db2.gz RDHHPSOQAAELCP-XBDQXEDDSA-N -1 0 467.330 4.746 40 30 JJEBRM COCCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000409250207 570185518 /nfs/dbraw/zinc/18/55/18/570185518.db2.gz WKZJZUKVEMKTOS-IYAWTGHFSA-N -1 0 461.543 4.816 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)C(=O)[O-])c2ccccc12 ZINC000409279369 570190698 /nfs/dbraw/zinc/19/06/98/570190698.db2.gz HFGOMKOHHOEXBR-CQSZACIVSA-N -1 0 481.350 4.512 40 30 JJEBRM O=C([O-])COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c1 ZINC000409280919 570191218 /nfs/dbraw/zinc/19/12/18/570191218.db2.gz MNUVZYVECQKDCV-UHFFFAOYSA-N -1 0 473.872 4.809 40 30 JJEBRM C[C@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1)C(=O)[O-] ZINC000409282454 570191538 /nfs/dbraw/zinc/19/15/38/570191538.db2.gz OPKSTDMIMYZPLS-HNNXBMFYSA-N -1 0 481.430 4.816 40 30 JJEBRM O=C([O-])COc1ccc2ccccc2c1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409282809 570191679 /nfs/dbraw/zinc/19/16/79/570191679.db2.gz OALGVEOKUGRZDU-UHFFFAOYSA-N -1 0 455.514 4.943 40 30 JJEBRM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409284558 570192184 /nfs/dbraw/zinc/19/21/84/570192184.db2.gz TZIZHFNOFCMXPO-UHFFFAOYSA-N -1 0 460.833 4.959 40 30 JJEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)ccc1OCC(=O)[O-] ZINC000409287796 570193023 /nfs/dbraw/zinc/19/30/23/570193023.db2.gz ZJPHKVOZOCHZGW-UHFFFAOYSA-N -1 0 483.480 4.554 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2cccc(C(=O)[O-])c2)c1 ZINC000409288093 570193154 /nfs/dbraw/zinc/19/31/54/570193154.db2.gz CPTUSMQZDDPVIK-UHFFFAOYSA-N -1 0 492.329 4.627 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)[O-])c(Cl)c1 ZINC000409291319 570194004 /nfs/dbraw/zinc/19/40/04/570194004.db2.gz AUFVBTRDJAAOCV-VIFPVBQESA-N -1 0 499.148 4.508 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)[O-])c(Cl)c1 ZINC000409291318 570194017 /nfs/dbraw/zinc/19/40/17/570194017.db2.gz AUFVBTRDJAAOCV-SECBINFHSA-N -1 0 499.148 4.508 40 30 JJEBRM C[C@H](Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1)C(=O)[O-] ZINC000409292610 570194339 /nfs/dbraw/zinc/19/43/39/570194339.db2.gz HMLXUDFYPCZBQL-INIZCTEOSA-N -1 0 453.454 4.544 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Br)c1 ZINC000409294784 570194911 /nfs/dbraw/zinc/19/49/11/570194911.db2.gz BYCHXWSHGOFHLS-UHFFFAOYSA-N -1 0 485.563 4.725 40 30 JJEBRM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409297660 570195834 /nfs/dbraw/zinc/19/58/34/570195834.db2.gz USELTWRWVCDMTC-UHFFFAOYSA-N -1 0 454.364 4.578 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000409301311 570196780 /nfs/dbraw/zinc/19/67/80/570196780.db2.gz ARFPFCFYVRFGMT-UHFFFAOYSA-N -1 0 466.291 4.562 40 30 JJEBRM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409312133 570199248 /nfs/dbraw/zinc/19/92/48/570199248.db2.gz DBIPSJMVABEZMK-UHFFFAOYSA-N -1 0 471.311 4.703 40 30 JJEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)[O-])c2ccccc12 ZINC000409316936 570200433 /nfs/dbraw/zinc/20/04/33/570200433.db2.gz RTEBHGFRZNGYPV-CQSZACIVSA-N -1 0 481.350 4.594 40 30 JJEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409319482 570200894 /nfs/dbraw/zinc/20/08/94/570200894.db2.gz GZGULCSWPKHFGD-JTQLQIEISA-N -1 0 479.718 4.822 40 30 JJEBRM C=CCc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000409330146 570203800 /nfs/dbraw/zinc/20/38/00/570203800.db2.gz JMZWBTKWXZSWQH-YBFXNURJSA-N -1 0 490.002 4.942 40 30 JJEBRM O=C1c2ccccc2C(=O)C1=C1c2ccccc2C([O-])=C1c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004265532 194386741 /nfs/dbraw/zinc/38/67/41/194386741.db2.gz YMBWUGFPQGCOEU-HXUWFJFHSA-N -1 0 474.812 4.969 40 30 JJEBRM O=C([O-])COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br ZINC000059105853 195388751 /nfs/dbraw/zinc/38/87/51/195388751.db2.gz RZYKWTSQACXBNV-VGOFMYFVSA-N -1 0 485.718 4.597 40 30 JJEBRM C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000059135489 195390242 /nfs/dbraw/zinc/39/02/42/195390242.db2.gz PLUFKKXWOOVZEK-MHWRWJLKSA-N -1 0 487.281 4.506 40 30 JJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC#N ZINC000059135564 195390389 /nfs/dbraw/zinc/39/03/89/195390389.db2.gz UJHIDENOPCJUIB-GZTJUZNOSA-N -1 0 484.281 4.726 40 30 JJEBRM N#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059136040 195391081 /nfs/dbraw/zinc/39/10/81/195391081.db2.gz LPVNXLWNZBCHMN-YRNVUSSQSA-N -1 0 494.729 4.816 40 30 JJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1O ZINC000059198267 195394751 /nfs/dbraw/zinc/39/47/51/195394751.db2.gz GRHQAOMCITYRCC-GZTJUZNOSA-N -1 0 471.307 4.789 40 30 JJEBRM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000059410192 195399109 /nfs/dbraw/zinc/39/91/09/195399109.db2.gz PGVFNGOKIOIAPY-OAWJURRESA-N -1 0 484.637 4.603 40 30 JJEBRM CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000102660383 130234404 /nfs/dbraw/zinc/23/44/04/130234404.db2.gz KBRANPIEZXAZBV-HLNFITAXSA-N -1 0 491.363 4.788 40 30 JJEBRM CCOC(=O)C1=C(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])S[C@H]2CCCC[C@H]12 ZINC000016682570 520473727 /nfs/dbraw/zinc/47/37/27/520473727.db2.gz QBNLIJGSCPBYPA-UKPFZLKNSA-N -1 0 455.330 4.562 40 30 JJEBRM CCc1n[n-]c(=S)n1N=Cc1cc(OC)c(OCc2ccccc2C#N)cc1Br ZINC000016162581 522128542 /nfs/dbraw/zinc/12/85/42/522128542.db2.gz GPSKNMUQENEKCR-FOKLQQMPSA-N -1 0 472.368 4.607 40 30 JJEBRM Cc1cc(C)c(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)cc1C ZINC000028117122 524314752 /nfs/dbraw/zinc/31/47/52/524314752.db2.gz DQQHSKVXJBLIPX-SLMZUGIISA-N -1 0 474.538 4.680 40 30 JJEBRM Cc1c(/N=C(\c2ccccc2)c2c([O-])cc(-c3ccccc3)oc2=O)c(=O)n(-c2ccccc2)n1C ZINC000016249069 525521973 /nfs/dbraw/zinc/52/19/73/525521973.db2.gz NJTUOFBHNBUYEX-KDJFERLWSA-N -1 0 477.520 4.979 40 30 JJEBRM Cc1ccc(-n2nnnc2C(=CNc2cc(Cl)ccc2C(=O)[O-])C(=O)c2ccc(F)cc2)cc1 ZINC000016311387 525936865 /nfs/dbraw/zinc/93/68/65/525936865.db2.gz JJTSUTRBTFQWSG-DEDYPNTBSA-N -1 0 477.883 4.797 40 30 JJEBRM Cc1ccc(C(C)C)c(OCc2nc3ccccc3c(=O)n2/N=C/c2ccc(OCC(=O)[O-])cc2)c1 ZINC000016291136 526248652 /nfs/dbraw/zinc/24/86/52/526248652.db2.gz STNFRPCJTZFITO-WKULSOCRSA-N -1 0 485.540 4.753 40 30 JJEBRM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccccc2Cl)cc1OC ZINC000013425486 555399653 /nfs/dbraw/zinc/39/96/53/555399653.db2.gz GAHIDKYCKKXWFW-JOCHJYFZSA-N -1 0 487.936 4.581 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2c(O)ccc3ccccc32)c([N+](=O)[O-])c1 ZINC000012529003 555998169 /nfs/dbraw/zinc/99/81/69/555998169.db2.gz XNKUDYJRSPCUPW-MFKUBSTISA-N -1 0 492.513 4.709 40 30 JJEBRM COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000012561903 556055436 /nfs/dbraw/zinc/05/54/36/556055436.db2.gz RMVXDRFTBKLAQB-LPYMAVHISA-N -1 0 460.899 4.504 40 30 JJEBRM [O-]c1c(Br)cc(Br)cc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000016919530 556180340 /nfs/dbraw/zinc/18/03/40/556180340.db2.gz NRRLBBFAIXNONM-NKVSQWTQSA-N -1 0 487.261 4.684 40 30 JJEBRM CCN1C(=O)C(=CNc2ccccc2)S/C1=N\[N-]c1ncc(CC(=O)Nc2ccccc2C)s1 ZINC000017222363 556242808 /nfs/dbraw/zinc/24/28/08/556242808.db2.gz ORHBTWLKIAHHFT-KQPXZHDNSA-N -1 0 492.630 4.864 40 30 JJEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2c(C)[nH]c3ccccc32)cc1 ZINC000008670835 562949268 /nfs/dbraw/zinc/94/92/68/562949268.db2.gz VEZYXSZHBCPZGV-ZVHZXABRSA-N -1 0 479.518 4.640 40 30 JJEBRM CCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC)cc1)c1ccccc1 ZINC000033718826 569631749 /nfs/dbraw/zinc/63/17/49/569631749.db2.gz MLXSUXDGOHXTLW-ATJXCDBQSA-N -1 0 454.508 4.630 40 30 JJEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)[O-])o1 ZINC000035386165 569686949 /nfs/dbraw/zinc/68/69/49/569686949.db2.gz BABHWAXAAHTBRH-MRUKODCESA-N -1 0 479.367 4.938 40 30 JJEBRM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc32)C1=O ZINC000113833548 569862140 /nfs/dbraw/zinc/86/21/40/569862140.db2.gz IDVDQSPZYGHYJM-STZFKDTASA-N -1 0 491.341 4.829 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000118918571 569863383 /nfs/dbraw/zinc/86/33/83/569863383.db2.gz KHHCHMMZQMHIEE-QWJFZBFYSA-N -1 0 494.632 4.625 40 30 JJEBRM COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000197606306 569873730 /nfs/dbraw/zinc/87/37/30/569873730.db2.gz NNHABKXWMXVMTL-UHFFFAOYSA-N -1 0 451.563 4.856 40 30 JJEBRM C=CCOc1c(Br)cc(C=C(Sc2n[nH]c(CC)n2)C(=O)[O-])cc1Br ZINC000408631371 569982990 /nfs/dbraw/zinc/98/29/90/569982990.db2.gz IBKQALSVHFWTAT-WQLSENKSSA-N -1 0 489.189 4.675 40 30 JJEBRM CCc1nc(SC(=Cc2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408631618 569983086 /nfs/dbraw/zinc/98/30/86/569983086.db2.gz KUKZTTIXVHEDCG-ZDLGFXPLSA-N -1 0 485.363 4.798 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C(\Sc2nnc(CC)o2)C(=O)[O-])cc1Br ZINC000408631865 569983326 /nfs/dbraw/zinc/98/33/26/569983326.db2.gz MLEOCPJFRJBNIN-WQLSENKSSA-N -1 0 490.173 4.940 40 30 JJEBRM CCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408633035 569984199 /nfs/dbraw/zinc/98/41/99/569984199.db2.gz VDFANRHTPJVCFR-ZDLGFXPLSA-N -1 0 485.363 4.798 40 30 JJEBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000408692079 570015292 /nfs/dbraw/zinc/01/52/92/570015292.db2.gz CXHDRQIVUVYKEX-RGVLZGJSSA-N -1 0 493.947 4.594 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1cccc(C)c1 ZINC000408695136 570017539 /nfs/dbraw/zinc/01/75/39/570017539.db2.gz QLIOXQYYDRKOAR-HZHRSRAPSA-N -1 0 474.557 4.716 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000408695320 570017822 /nfs/dbraw/zinc/01/78/22/570017822.db2.gz RQKDZNMNLYNHGA-HYARGMPZSA-N -1 0 478.520 4.546 40 30 JJEBRM Cc1ccc(C)n1-c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408739832 570031580 /nfs/dbraw/zinc/03/15/80/570031580.db2.gz AVMCMLSIWZSJEC-ORBAKXMTSA-N -1 0 495.402 4.623 40 30 JJEBRM Cc1ccc(C)n1-c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408739829 570031650 /nfs/dbraw/zinc/03/16/50/570031650.db2.gz AVMCMLSIWZSJEC-HMHIXTCJSA-N -1 0 495.402 4.623 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1 ZINC000408743125 570032864 /nfs/dbraw/zinc/03/28/64/570032864.db2.gz UUQLKOYKTNKBKD-LEEXQRRLSA-N -1 0 478.371 4.883 40 30 JJEBRM Cc1ccc(C)n1-c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408744118 570033128 /nfs/dbraw/zinc/03/31/28/570033128.db2.gz YTAYFAHVEBNLMC-HMHIXTCJSA-N -1 0 450.951 4.514 40 30 JJEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O ZINC000408753171 570034874 /nfs/dbraw/zinc/03/48/74/570034874.db2.gz DXTJJRJKXJDGMY-LVSMMTLPSA-N -1 0 483.391 4.839 40 30 JJEBRM C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC(=O)[O-] ZINC000408763858 570037467 /nfs/dbraw/zinc/03/74/67/570037467.db2.gz KTXWAWQCIVYQCZ-STZFKDTASA-N -1 0 466.559 4.731 40 30 JJEBRM Cc1cc(N=C2NC(=O)/C(=C/c3cn(CC(=O)[O-])c4ccccc34)S2)cc(C)c1Br ZINC000408763708 570037498 /nfs/dbraw/zinc/03/74/98/570037498.db2.gz UISRCGDTDWREPJ-NVMNQCDNSA-N -1 0 484.375 4.997 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000408771327 570039011 /nfs/dbraw/zinc/03/90/11/570039011.db2.gz HCJXQAJWZKXMKP-LFVJCYFKSA-N -1 0 482.536 4.978 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1CC=C ZINC000408773089 570039508 /nfs/dbraw/zinc/03/95/08/570039508.db2.gz SPOWTFSMPCCMEL-CPNJWEJPSA-N -1 0 481.346 4.717 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc2c(c1)OCO2 ZINC000408775660 570040250 /nfs/dbraw/zinc/04/02/50/570040250.db2.gz IUQBLLDYHLXNCP-OEAKJJBVSA-N -1 0 496.519 4.698 40 30 JJEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000408777306 570040518 /nfs/dbraw/zinc/04/05/18/570040518.db2.gz YCZJJUFQOMPOKS-XSFVSMFZSA-N -1 0 466.921 4.698 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000408781132 570041496 /nfs/dbraw/zinc/04/14/96/570041496.db2.gz ADHIICXQEOZWNP-MHWRWJLKSA-N -1 0 461.301 4.623 40 30 JJEBRM Cc1c(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000408782089 570041871 /nfs/dbraw/zinc/04/18/71/570041871.db2.gz VPXWNOXZSWYLSF-MFKUBSTISA-N -1 0 474.520 4.845 40 30 JJEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2cccc(C(=O)[O-])c2)c1C ZINC000408797861 570044623 /nfs/dbraw/zinc/04/46/23/570044623.db2.gz UCAQPLSRNXHZLX-QHCPKHFHSA-N -1 0 468.509 4.534 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc1OCC ZINC000408802701 570046304 /nfs/dbraw/zinc/04/63/04/570046304.db2.gz GGFFDBYDRKVZEH-GZTJUZNOSA-N -1 0 499.361 4.696 40 30 JJEBRM C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O ZINC000408814840 570050124 /nfs/dbraw/zinc/05/01/24/570050124.db2.gz SKWSOWPUHFTNSE-XQNSMLJCSA-N -1 0 486.911 4.597 40 30 JJEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000408819513 570051532 /nfs/dbraw/zinc/05/15/32/570051532.db2.gz ZDADDYFJWKEMHN-XSFVSMFZSA-N -1 0 477.314 4.834 40 30 JJEBRM C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccc(C)cc3)cc2)C1=O ZINC000408834989 570053042 /nfs/dbraw/zinc/05/30/42/570053042.db2.gz WMRRKAADIJSDIF-PCLIKHOPSA-N -1 0 498.535 4.814 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc(C)cc1 ZINC000408858983 570057058 /nfs/dbraw/zinc/05/70/58/570057058.db2.gz RVUHDVSBVKMWRB-OEAKJJBVSA-N -1 0 496.519 4.698 40 30 JJEBRM COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc([N+](=O)[O-])c1[O-] ZINC000408859502 570057087 /nfs/dbraw/zinc/05/70/87/570057087.db2.gz XNKLWKLWGFZNRD-MYKKPKGFSA-N -1 0 455.492 4.523 40 30 JJEBRM [O-]c1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1C1CCCCC1 ZINC000245241462 570058521 /nfs/dbraw/zinc/05/85/21/570058521.db2.gz FAZHUQWYBHQSCM-UHFFFAOYSA-N -1 0 460.195 4.727 40 30 JJEBRM C=CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000408901179 570068567 /nfs/dbraw/zinc/06/85/67/570068567.db2.gz WRIKPZQRFSITFT-WJDWOHSUSA-N -1 0 475.726 4.642 40 30 JJEBRM CCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408928863 570079212 /nfs/dbraw/zinc/07/92/12/570079212.db2.gz FLXNYVZQBGVCJM-MAELQIJGSA-N -1 0 495.601 4.773 40 30 JJEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccc4c(c3)OCO4)N(C)C2=O)o1 ZINC000408961189 570086025 /nfs/dbraw/zinc/08/60/25/570086025.db2.gz LEKIVLNKXMGWLW-FMGFAUQLSA-N -1 0 462.483 4.916 40 30 JJEBRM COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)S2)cc1 ZINC000408962183 570086392 /nfs/dbraw/zinc/08/63/92/570086392.db2.gz QTDKVQCXHZOZER-HYARGMPZSA-N -1 0 460.511 4.864 40 30 JJEBRM COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1O[C@@H](C)C(=O)[O-] ZINC000408975983 570089767 /nfs/dbraw/zinc/08/97/67/570089767.db2.gz OGMAXALYTGSUKC-AWEZNQCLSA-N -1 0 468.546 4.947 40 30 JJEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1Cl ZINC000408985972 570092254 /nfs/dbraw/zinc/09/22/54/570092254.db2.gz YYSDOQMXVLAYBA-MLPAPPSSSA-N -1 0 464.692 4.524 40 30 JJEBRM COc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409021103 570103020 /nfs/dbraw/zinc/10/30/20/570103020.db2.gz XYDXKVGFCAYLHZ-VGGBDIOPSA-N -1 0 491.363 4.543 40 30 JJEBRM CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000409035848 570106579 /nfs/dbraw/zinc/10/65/79/570106579.db2.gz UIPJCBQXFVFVSL-UHFFFAOYSA-N -1 0 454.523 4.672 40 30 JJEBRM CCN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409056637 570112082 /nfs/dbraw/zinc/11/20/82/570112082.db2.gz HOYFEZQUDMDKLG-ZSICUCBDSA-N -1 0 462.487 4.708 40 30 JJEBRM C=CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC ZINC000409065009 570115931 /nfs/dbraw/zinc/11/59/31/570115931.db2.gz KCMAAOGDBPYIKQ-UHFFFAOYSA-N -1 0 491.584 4.877 40 30 JJEBRM O=C([O-])COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br ZINC000409071503 570118367 /nfs/dbraw/zinc/11/83/67/570118367.db2.gz PCMSFEFGBJMFNO-GEVRCRHISA-N -1 0 496.623 4.939 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OCC ZINC000409075451 570119835 /nfs/dbraw/zinc/11/98/35/570119835.db2.gz YWFMCEPMCAJYMF-GHRIWEEISA-N -1 0 454.910 4.532 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(OC)c1OCC(=O)[O-] ZINC000409085878 570123236 /nfs/dbraw/zinc/12/32/36/570123236.db2.gz OUANYNKDYSNBCS-KQWNVCNZSA-N -1 0 468.509 4.722 40 30 JJEBRM C=CCc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409097094 570127078 /nfs/dbraw/zinc/12/70/78/570127078.db2.gz LNMSBKXPSJPYOA-JFLMPSFJSA-N -1 0 476.489 4.840 40 30 JJEBRM Cc1ccc(/N=C\c2cc(Br)cc(I)c2[O-])cc1[N+](=O)[O-] ZINC000409102870 570128932 /nfs/dbraw/zinc/12/89/32/570128932.db2.gz FMHIZBPOJSSZTR-IDUWFGFVSA-N -1 0 461.053 4.727 40 30 JJEBRM O=C([O-])COc1c(Br)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409112685 570132793 /nfs/dbraw/zinc/13/27/93/570132793.db2.gz GBEUJOCHKYPIMG-RREIPUBJSA-N -1 0 497.065 4.535 40 30 JJEBRM C/C(=C\C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1)C(=O)[O-] ZINC000261526964 570170448 /nfs/dbraw/zinc/17/04/48/570170448.db2.gz RZIAHXLZDAAWFL-RFHWTAPTSA-N -1 0 483.615 4.833 40 30 JJEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCC(=O)[O-])c(Br)c2)S1 ZINC000409233878 570178894 /nfs/dbraw/zinc/17/88/94/570178894.db2.gz UIGUEYDWQWXJEN-LZYBPNLTSA-N -1 0 481.755 4.766 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OC ZINC000409234002 570178926 /nfs/dbraw/zinc/17/89/26/570178926.db2.gz XNXYWUAOAWPGFE-WOJGMQOQSA-N -1 0 470.978 4.616 40 30 JJEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409233865 570178946 /nfs/dbraw/zinc/17/89/46/570178946.db2.gz IDULYNWVWVAZAG-VKQWRUKXSA-N -1 0 478.526 4.944 40 30 JJEBRM Cc1ccccc1N1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)[N-]C1=S ZINC000409239066 570181020 /nfs/dbraw/zinc/18/10/20/570181020.db2.gz GCYUVQPAIQFBOF-OEAKJJBVSA-N -1 0 476.561 4.701 40 30 JJEBRM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409245825 570184053 /nfs/dbraw/zinc/18/40/53/570184053.db2.gz ZLHVCFMEURMFBI-ZVHZXABRSA-N -1 0 468.582 4.921 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@H](C)C(=O)[O-])ccc2ccccc21 ZINC000409276957 570190057 /nfs/dbraw/zinc/19/00/57/570190057.db2.gz YLHJMLYYBVPUKW-CQSZACIVSA-N -1 0 494.345 4.609 40 30 JJEBRM C[C@H](Oc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-])C(=O)[O-] ZINC000409281162 570191179 /nfs/dbraw/zinc/19/11/79/570191179.db2.gz LXXSHMZMNAVTFY-AWEZNQCLSA-N -1 0 498.923 4.740 40 30 JJEBRM C[C@@H](Oc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-])C(=O)[O-] ZINC000409281166 570191216 /nfs/dbraw/zinc/19/12/16/570191216.db2.gz LXXSHMZMNAVTFY-CQSZACIVSA-N -1 0 498.923 4.740 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409283819 570191915 /nfs/dbraw/zinc/19/19/15/570191915.db2.gz QGJUWLXSSYVSKI-UHFFFAOYSA-N -1 0 492.329 4.627 40 30 JJEBRM C[C@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl)C(=O)[O-] ZINC000409290567 570193865 /nfs/dbraw/zinc/19/38/65/570193865.db2.gz ULJYLPDGGRWFGQ-HNNXBMFYSA-N -1 0 453.926 4.832 40 30 JJEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3O[C@H](C)C(=O)[O-])cc21 ZINC000409296585 570195489 /nfs/dbraw/zinc/19/54/89/570195489.db2.gz UFVGZCIKEHATQX-MRXNPFEDSA-N -1 0 483.480 4.552 40 30 JJEBRM COc1cc(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1O[C@H](C)C(=O)[O-] ZINC000409297720 570195826 /nfs/dbraw/zinc/19/58/26/570195826.db2.gz XETHWDIGFJXNBJ-OAHLLOKOSA-N -1 0 483.952 4.840 40 30 JJEBRM C[C@H](Oc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c1)C(=O)[O-] ZINC000409317483 570200440 /nfs/dbraw/zinc/20/04/40/570200440.db2.gz UIPQIXGGLOZBKY-HNNXBMFYSA-N -1 0 498.377 4.941 40 30 JJEBRM O=C([O-])COc1ccc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000033337599 127294430 /nfs/dbraw/zinc/29/44/30/127294430.db2.gz BJXBPFYCPSWBPD-CMNMZUORSA-N -1 0 458.539 4.823 40 30 JJEBRM COc1ccc(/C=N/OCC(=O)N(Cc2ccc(Br)cc2)c2ccccc2C(=O)[O-])cc1 ZINC000003170813 194234025 /nfs/dbraw/zinc/23/40/25/194234025.db2.gz KNHBFHDEHIFRHX-VULFUBBASA-N -1 0 497.345 4.740 40 30 JJEBRM O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000059105716 195388849 /nfs/dbraw/zinc/38/88/49/195388849.db2.gz ADRKNXOSKMQMCI-AWNIVKPZSA-N -1 0 472.133 4.948 40 30 JJEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136303 195391485 /nfs/dbraw/zinc/39/14/85/195391485.db2.gz FZBFBBGMZUWKCL-GXDHUFHOSA-N -1 0 458.898 4.561 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccccc1Cl ZINC000096398875 130075478 /nfs/dbraw/zinc/07/54/78/130075478.db2.gz WCFBIOYUWKOOOI-UCQKPKSFSA-N -1 0 474.926 4.894 40 30 JJEBRM CCc1cc2c(ncnc2NN=Cc2cc(Br)cc(Br)c2[O-])s1 ZINC000016161314 523848103 /nfs/dbraw/zinc/84/81/03/523848103.db2.gz WEZUBQSMEJJAHA-CGOBSMCZSA-N -1 0 456.163 4.930 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCCc2ccccc21 ZINC000033042568 524642003 /nfs/dbraw/zinc/64/20/03/524642003.db2.gz JBWRARGVOVAMAS-CLCOLTQESA-N -1 0 466.519 4.557 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1C(F)(F)F ZINC000009096994 524642716 /nfs/dbraw/zinc/64/27/16/524642716.db2.gz KDYQHGHCGIIADW-DHRITJCHSA-N -1 0 494.451 4.869 40 30 JJEBRM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000009711799 525788241 /nfs/dbraw/zinc/78/82/41/525788241.db2.gz UBMKZERHMRCUEP-ZVHZXABRSA-N -1 0 459.487 4.926 40 30 JJEBRM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000016268268 526092105 /nfs/dbraw/zinc/09/21/05/526092105.db2.gz VROPCRBNLFRMQY-DEDYPNTBSA-N -1 0 486.622 4.737 40 30 JJEBRM C=CCn1c(-c2ccccc2)csc1=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000002676977 554280602 /nfs/dbraw/zinc/28/06/02/554280602.db2.gz OTTIGQSEBXYLFQ-UHFFFAOYSA-O -1 0 478.623 4.840 40 30 JJEBRM CCN1C(=O)C(=CNc2ccccc2)S/C1=N/[N-]c1ncc(CC(=O)Nc2ccccc2C)s1 ZINC000005733905 554493582 /nfs/dbraw/zinc/49/35/82/554493582.db2.gz ORHBTWLKIAHHFT-WXJBHLQESA-N -1 0 492.630 4.864 40 30 JJEBRM C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000014154949 555712807 /nfs/dbraw/zinc/71/28/07/555712807.db2.gz CBWMMBQKNBAMSX-UHFFFAOYSA-N -1 0 498.004 4.926 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012562595 556056888 /nfs/dbraw/zinc/05/68/88/556056888.db2.gz GQPXRZGIZUEPCQ-OEAKJJBVSA-N -1 0 474.926 4.894 40 30 JJEBRM CCCCCCCC/C=C\CCCCCCCC(=O)NCCO[P@@](=O)([O-])OC[C@H](O)CO ZINC000060153361 569608524 /nfs/dbraw/zinc/60/85/24/569608524.db2.gz VBNXVCGZJCGEKO-MZMPXXGTSA-N -1 0 479.595 4.627 40 30 in-vitro JJEBRM COc1ccc(CN2C(=O)/C(=C\c3ccc(OCC(=O)[O-])cc3)S/C2=N\c2ccccc2)cc1 ZINC000100344955 569757774 /nfs/dbraw/zinc/75/77/74/569757774.db2.gz GYBVFJBJCKTZBO-GZFRWTSMSA-N -1 0 474.538 4.963 40 30 JJEBRM O=C([O-])Cn1cc(/C=C2/S/C(=N/c3ccccc3)N(C[C@@H]3CCCO3)C2=O)c2ccccc21 ZINC000100986998 569778584 /nfs/dbraw/zinc/77/85/84/569778584.db2.gz SXBNVHZGLFVBHM-GSHIEDSOSA-N -1 0 461.543 4.509 40 30 JJEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)[O-])C2=O)cc1OCC ZINC000101015244 569779419 /nfs/dbraw/zinc/77/94/19/569779419.db2.gz XGXPXLOXAJORRQ-ROWYINTESA-N -1 0 495.663 4.860 40 30 JJEBRM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1c(C)cccc1[N+](=O)[O-] ZINC000101416221 569797394 /nfs/dbraw/zinc/79/73/94/569797394.db2.gz AFKDZNXMCWJKAG-MOHJPFBDSA-N -1 0 454.899 4.871 40 30 JJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(OCC)c1O ZINC000038162510 569799715 /nfs/dbraw/zinc/79/97/15/569799715.db2.gz WXJLQSMKBJHFSP-LICLKQGHSA-N -1 0 471.307 4.789 40 30 JJEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1[O-] ZINC000038162644 569799724 /nfs/dbraw/zinc/79/97/24/569799724.db2.gz SZWUSWZQTZPFSK-BRJLIKDPSA-N -1 0 465.849 4.904 40 30 JJEBRM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1[O-] ZINC000038162643 569799766 /nfs/dbraw/zinc/79/97/66/569799766.db2.gz MICSSXKPGQCJJY-BHGWPJFGSA-N -1 0 451.822 4.514 40 30 JJEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1 ZINC000105469078 569853042 /nfs/dbraw/zinc/85/30/42/569853042.db2.gz GAHABUSVEDHLEP-NKFKGCMQSA-N -1 0 478.545 4.879 40 30 JJEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000145534618 569867841 /nfs/dbraw/zinc/86/78/41/569867841.db2.gz QROHVKOXKGXMOA-DEOSSOPVSA-N -1 0 481.504 4.705 40 30 JJEBRM C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)s1 ZINC000224833134 569959615 /nfs/dbraw/zinc/95/96/15/569959615.db2.gz RTVQIIFSFMQDGE-UHFFFAOYSA-N -1 0 481.024 4.831 40 30 JJEBRM C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)s1 ZINC000225027324 569970086 /nfs/dbraw/zinc/97/00/86/569970086.db2.gz WXPVXOKLROWKNQ-UHFFFAOYSA-N -1 0 466.997 4.523 40 30 JJEBRM C=CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1OC ZINC000408632174 569983502 /nfs/dbraw/zinc/98/35/02/569983502.db2.gz OKKPHHTXFVQXGX-ODLFYWEKSA-N -1 0 473.938 4.925 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000408694907 570017421 /nfs/dbraw/zinc/01/74/21/570017421.db2.gz NUEBVTSLXZFUPG-HZHRSRAPSA-N -1 0 492.547 4.936 40 30 JJEBRM O=c1c2c3c(sc2ncn1/N=C/c1c([O-])c(Br)cc2ccccc21)CCCC3 ZINC000408730062 570028912 /nfs/dbraw/zinc/02/89/12/570028912.db2.gz FBLQLULHMUGTCE-YSURURNPSA-N -1 0 454.349 4.840 40 30 JJEBRM COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000408761635 570037051 /nfs/dbraw/zinc/03/70/51/570037051.db2.gz AFTRJJHIJLQOHF-NVNXTCNLSA-N -1 0 478.324 4.580 40 30 JJEBRM COCc1c(Br)c(C)nc(N=NCc2ccc(-c3cc(C(=O)[O-])ccc3C)o2)c1C#N ZINC000226095585 570037285 /nfs/dbraw/zinc/03/72/85/570037285.db2.gz MSCDVHICROGVGB-MRUKODCESA-N -1 0 483.322 4.883 40 30 JJEBRM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408808836 570048539 /nfs/dbraw/zinc/04/85/39/570048539.db2.gz GVCIQOXIZSROQJ-LDADJPATSA-N -1 0 488.544 4.712 40 30 JJEBRM C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408809797 570048809 /nfs/dbraw/zinc/04/88/09/570048809.db2.gz JFMSZHFYYAEVJW-BOPFTXTBSA-N -1 0 474.332 4.882 40 30 JJEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408815881 570050466 /nfs/dbraw/zinc/05/04/66/570050466.db2.gz VNNFNEOZCAFPRM-XSFVSMFZSA-N -1 0 460.942 4.645 40 30 JJEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1C ZINC000408816003 570050487 /nfs/dbraw/zinc/05/04/87/570050487.db2.gz ILWSVSJKJZCINN-AFUMVMLFSA-N -1 0 474.520 4.845 40 30 JJEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408816385 570050581 /nfs/dbraw/zinc/05/05/81/570050581.db2.gz RQTKGCHYJWKHGG-MHWRWJLKSA-N -1 0 475.726 4.642 40 30 JJEBRM O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(Br)cc(Br)c1[O-] ZINC000408884216 570063817 /nfs/dbraw/zinc/06/38/17/570063817.db2.gz XBQOIDYTCILRRY-MLPAPPSSSA-N -1 0 472.133 4.948 40 30 JJEBRM C#CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OCC ZINC000408899360 570068039 /nfs/dbraw/zinc/06/80/39/570068039.db2.gz OSTIFSLYEDZTFS-ZHZULCJRSA-N -1 0 496.947 4.596 40 30 JJEBRM Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408909250 570071788 /nfs/dbraw/zinc/07/17/88/570071788.db2.gz FWQXDGRGRRPADZ-YSMPRRRNSA-N -1 0 461.543 4.566 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)ccc1OCC(=O)[O-] ZINC000408913249 570073940 /nfs/dbraw/zinc/07/39/40/570073940.db2.gz SIFVLDQFUAIDTQ-CFPRZNBBSA-N -1 0 454.548 4.789 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000408915829 570075318 /nfs/dbraw/zinc/07/53/18/570075318.db2.gz ZTZISAZRKKTTAF-OEAKJJBVSA-N -1 0 486.499 4.808 40 30 JJEBRM C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408928875 570079246 /nfs/dbraw/zinc/07/92/46/570079246.db2.gz FOVMULQWZHUFHL-CPNUUYDXSA-N -1 0 466.559 4.623 40 30 JJEBRM C=CCc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(OCC)c1O ZINC000408931855 570080232 /nfs/dbraw/zinc/08/02/32/570080232.db2.gz RBQGCNNPRPUYGZ-QUSCMMCHSA-N -1 0 452.532 4.760 40 30 JJEBRM CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)c(Br)c1[O-] ZINC000408932769 570080574 /nfs/dbraw/zinc/08/05/74/570080574.db2.gz ZELBMUQHIXMHAL-WSDLNYQXSA-N -1 0 484.188 4.903 40 30 JJEBRM COc1ccc(N=C2NC(=O)/C(=C\c3cccc(OC)c3OCc3cccc(C(=O)[O-])c3)S2)cc1 ZINC000408966070 570087495 /nfs/dbraw/zinc/08/74/95/570087495.db2.gz MQNNREGHYRBMTG-HYARGMPZSA-N -1 0 490.537 4.873 40 30 JJEBRM COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1O[C@H](C)C(=O)[O-] ZINC000408975984 570089769 /nfs/dbraw/zinc/08/97/69/570089769.db2.gz OGMAXALYTGSUKC-CQSZACIVSA-N -1 0 468.546 4.947 40 30 JJEBRM COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)c(Br)c(Br)c1[O-] ZINC000408978788 570090459 /nfs/dbraw/zinc/09/04/59/570090459.db2.gz KEDQUTCBIDMTRR-UHFFFAOYSA-N -1 0 475.140 5.109 40 30 JJEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(CC)cc4)C3=O)c2C)cc1 ZINC000408983324 570091291 /nfs/dbraw/zinc/09/12/91/570091291.db2.gz LJEUNJQHHUIZFM-UQQQWYQISA-N -1 0 469.541 4.888 40 30 JJEBRM C=CCOc1c(CC=C)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000408990127 570093604 /nfs/dbraw/zinc/09/36/04/570093604.db2.gz MRPGFTVIFNMZKR-JWGURIENSA-N -1 0 460.530 4.607 40 30 JJEBRM Cn1cc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc(C(=O)[O-])cc3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253414538 570098469 /nfs/dbraw/zinc/09/84/69/570098469.db2.gz XSYVZALYAVMGEC-QOOAHNBZSA-N -1 0 465.461 4.934 40 30 JJEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2C)C1=O ZINC000409042629 570107822 /nfs/dbraw/zinc/10/78/22/570107822.db2.gz NUFLIUKDRWVQGZ-NTEUORMPSA-N -1 0 463.704 4.634 40 30 JJEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000409046754 570108930 /nfs/dbraw/zinc/10/89/30/570108930.db2.gz LRRVDVARRGWPEF-OVCLIPMQSA-N -1 0 463.704 4.634 40 30 JJEBRM CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)[O-] ZINC000409063102 570115338 /nfs/dbraw/zinc/11/53/38/570115338.db2.gz GYNZJTKFSFKWCI-UHFFFAOYSA-N -1 0 473.953 4.635 40 30 JJEBRM CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409067089 570116808 /nfs/dbraw/zinc/11/68/08/570116808.db2.gz JETQPXZKBRSEHC-JSDDMWTDSA-N -1 0 476.308 4.679 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000409067228 570116912 /nfs/dbraw/zinc/11/69/12/570116912.db2.gz CBOQARSFIFKIRA-XQNSMLJCSA-N -1 0 468.509 4.669 40 30 JJEBRM C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(OCC)c1OCC ZINC000409068680 570117442 /nfs/dbraw/zinc/11/74/42/570117442.db2.gz HNYZOIHCGHIPOU-UHFFFAOYSA-N -1 0 479.573 4.711 40 30 JJEBRM CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000409070736 570118251 /nfs/dbraw/zinc/11/82/51/570118251.db2.gz ZCTZGQPKRZIIOD-UHFFFAOYSA-N -1 0 481.589 4.951 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCCC ZINC000409073592 570119234 /nfs/dbraw/zinc/11/92/34/570119234.db2.gz QMBGEDRQPDECEH-PXLXIMEGSA-N -1 0 462.546 4.886 40 30 JJEBRM C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc(OC)c1OCCC ZINC000409074031 570119345 /nfs/dbraw/zinc/11/93/45/570119345.db2.gz ROIHUXWEWNIIRZ-UHFFFAOYSA-N -1 0 479.573 4.711 40 30 JJEBRM C=CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000409074266 570119461 /nfs/dbraw/zinc/11/94/61/570119461.db2.gz SSJQKZNHTGIKGS-WOJGMQOQSA-N -1 0 474.332 4.949 40 30 JJEBRM COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1[O-] ZINC000409079099 570120974 /nfs/dbraw/zinc/12/09/74/570120974.db2.gz JUIABYCGNXLVDK-BHGWPJFGSA-N -1 0 455.492 4.523 40 30 JJEBRM CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000409237561 570180470 /nfs/dbraw/zinc/18/04/70/570180470.db2.gz XLHZACFXFZQGCK-IYAWTGHFSA-N -1 0 461.543 4.816 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OCC)c1OC ZINC000409244586 570183579 /nfs/dbraw/zinc/18/35/79/570183579.db2.gz FXTPYNXNHLVDET-WOJGMQOQSA-N -1 0 490.503 4.673 40 30 JJEBRM COc1cccc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409248990 570185212 /nfs/dbraw/zinc/18/52/12/570185212.db2.gz RVHZDHZJZARVQN-SYEOYNTFSA-N -1 0 467.330 4.746 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O[C@@H](C)C(=O)[O-])ccc2ccccc21 ZINC000409276956 570189999 /nfs/dbraw/zinc/18/99/99/570189999.db2.gz YLHJMLYYBVPUKW-AWEZNQCLSA-N -1 0 494.345 4.609 40 30 JJEBRM C[C@H](Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c1)C(=O)[O-] ZINC000409276787 570190062 /nfs/dbraw/zinc/19/00/62/570190062.db2.gz WLUWLAVXNZDLHL-HNNXBMFYSA-N -1 0 481.430 4.816 40 30 JJEBRM C[C@H](C(=O)[O-])n1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c2ccccc21 ZINC000409277443 570190123 /nfs/dbraw/zinc/19/01/23/570190123.db2.gz BBNZBJUVFUKRKY-CQSZACIVSA-N -1 0 495.377 4.939 40 30 JJEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1OCC(=O)[O-] ZINC000409278529 570190367 /nfs/dbraw/zinc/19/03/67/570190367.db2.gz DNBQSGASGSAAPX-UHFFFAOYSA-N -1 0 483.952 4.842 40 30 JJEBRM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000409279462 570190724 /nfs/dbraw/zinc/19/07/24/570190724.db2.gz HPFXWFFXMMCUBJ-UHFFFAOYSA-N -1 0 454.364 4.578 40 30 JJEBRM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409279628 570190814 /nfs/dbraw/zinc/19/08/14/570190814.db2.gz HZFBSSYWPUUHMV-UHFFFAOYSA-N -1 0 460.833 4.959 40 30 JJEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(Br)c(Cl)c1 ZINC000408538023 570190956 /nfs/dbraw/zinc/19/09/56/570190956.db2.gz YNRFCOBFJZKPGL-GFCCVEGCSA-N -1 0 488.647 4.723 40 30 JJEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])cc21 ZINC000409284786 570192247 /nfs/dbraw/zinc/19/22/47/570192247.db2.gz VFDIWHQMXWMCJV-UHFFFAOYSA-N -1 0 490.859 4.968 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(C(=O)[O-])cc2)c1 ZINC000409289436 570193453 /nfs/dbraw/zinc/19/34/53/570193453.db2.gz MTHZMWKJBITOBS-UHFFFAOYSA-N -1 0 492.329 4.627 40 30 JJEBRM C=CCc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(OCC)c1OCC(=O)[O-] ZINC000409289861 570193595 /nfs/dbraw/zinc/19/35/95/570193595.db2.gz ILWUKRIUOPBKBP-UHFFFAOYSA-N -1 0 489.572 4.917 40 30 JJEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl)C(=O)[O-] ZINC000409290569 570193886 /nfs/dbraw/zinc/19/38/86/570193886.db2.gz ULJYLPDGGRWFGQ-OAHLLOKOSA-N -1 0 453.926 4.832 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccc(C(=O)[O-])c2)c1C ZINC000409290943 570193990 /nfs/dbraw/zinc/19/39/90/570193990.db2.gz VUPINAWCDYROAG-UHFFFAOYSA-N -1 0 493.361 4.709 40 30 JJEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)o1 ZINC000409296898 570195729 /nfs/dbraw/zinc/19/57/29/570195729.db2.gz RZRWLZWFLCNCNO-UHFFFAOYSA-N -1 0 466.291 4.616 40 30 JJEBRM Cc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c2ccccc2n1CC(=O)[O-] ZINC000409298229 570195967 /nfs/dbraw/zinc/19/59/67/570195967.db2.gz WCQCRWLKUHVTQF-UHFFFAOYSA-N -1 0 481.350 4.512 40 30 JJEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2[O-])cc1C(C)C ZINC000409304652 570197580 /nfs/dbraw/zinc/19/75/80/570197580.db2.gz LVFAAFURKPQMBD-UHFFFAOYSA-N -1 0 472.501 5.000 40 30 JJEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)C(=O)[O-])c2ccccc12 ZINC000409313140 570199484 /nfs/dbraw/zinc/19/94/84/570199484.db2.gz HQBGLCVTHBUVCS-HNNXBMFYSA-N -1 0 495.377 4.902 40 30 JJEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)[O-])c2ccccc12 ZINC000409313862 570199733 /nfs/dbraw/zinc/19/97/33/570199733.db2.gz DLTUUHUFTWLRSA-AWEZNQCLSA-N -1 0 481.350 4.594 40 30 JJEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)[O-])o1 ZINC000009324404 194692036 /nfs/dbraw/zinc/69/20/36/194692036.db2.gz BABHWAXAAHTBRH-KIBLKLHPSA-N -1 0 479.367 4.938 40 30 JJEBRM C=CCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136150 195391115 /nfs/dbraw/zinc/39/11/15/195391115.db2.gz NSWJESKQLGINPS-UKTHLTGXSA-N -1 0 491.338 4.833 40 30 JJEBRM CCOc1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000015229256 520633890 /nfs/dbraw/zinc/63/38/90/520633890.db2.gz QBDODGVROTWFNR-WQRHYEAKSA-N -1 0 460.939 4.656 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000033457363 521514034 /nfs/dbraw/zinc/51/40/34/521514034.db2.gz WLIUFHDNELRGCW-DBOFRQRBSA-N -1 0 491.363 4.788 40 30 JJEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000016292809 524927416 /nfs/dbraw/zinc/92/74/16/524927416.db2.gz KVOFPIGQAABVDO-RWFYVVHNSA-N -1 0 490.566 4.821 40 30 JJEBRM Nc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000012496129 527137567 /nfs/dbraw/zinc/13/75/67/527137567.db2.gz FNMFFYWUGYXYMZ-BRJLIKDPSA-N -1 0 450.635 4.753 40 30 JJEBRM COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000008780974 554677837 /nfs/dbraw/zinc/67/78/37/554677837.db2.gz ZPVOXZFTTFMZHC-IKMQVZDESA-N -1 0 475.526 4.982 40 30 JJEBRM COc1ccc(-c2csc(N3C(=O)[C@@H](CC(=O)[O-])S/C3=N/c3ccccc3C)n2)cc1 ZINC000008955159 554836793 /nfs/dbraw/zinc/83/67/93/554836793.db2.gz SACJKTMQQRENKT-KGNHYALCSA-N -1 0 453.545 4.738 40 30 JJEBRM COc1cc([N+](=O)[O-])ccc1N=Nc1c(=O)n(-c2nc(C(C)(C)C)cs2)[n-]c1-c1ccccc1 ZINC000013601510 555530058 /nfs/dbraw/zinc/53/00/58/555530058.db2.gz LFNYVQDJYWJKQZ-LHLOQNFPSA-N -1 0 478.534 4.576 40 30 JJEBRM C=CCOc1cc(Br)c(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)NC2=O)cc1OC ZINC000013914264 555646061 /nfs/dbraw/zinc/64/60/61/555646061.db2.gz VULKGFSIYNJQCE-ZDLGFXPLSA-N -1 0 489.347 4.612 40 30 JJEBRM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)ccc1OC ZINC000014400515 555806279 /nfs/dbraw/zinc/80/62/79/555806279.db2.gz FHQJCTYQLVSUDZ-UHFFFAOYSA-N -1 0 466.559 4.794 40 30 JJEBRM CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(C)cc2C)cc1OC ZINC000012529341 555998970 /nfs/dbraw/zinc/99/89/70/555998970.db2.gz ZLKWKQPAFFODQX-MFKUBSTISA-N -1 0 498.561 4.866 40 30 JJEBRM COc1ccc(C(=O)Oc2ccc(C=NNc3ccc(Cl)c(C(=O)[O-])c3)cc2OC)cc1 ZINC000012570098 556073218 /nfs/dbraw/zinc/07/32/18/556073218.db2.gz ZIKNNCHRZJGBJL-DHRITJCHSA-N -1 0 454.866 4.721 40 30 JJEBRM CCOc1ccc(/C=N\[N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1OCC ZINC000031669897 556401580 /nfs/dbraw/zinc/40/15/80/556401580.db2.gz ISBXJIUHSYHPBB-FBHDLOMBSA-N -1 0 451.759 4.757 40 30 JJEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)c1[N+](=O)[O-] ZINC000033380637 569625385 /nfs/dbraw/zinc/62/53/85/569625385.db2.gz WDPBIRXHFSKMIW-HWKANZROSA-N -1 0 456.798 4.705 40 30 JJEBRM O=C([O-])c1cc(-c2ccc(C=NN=c3nc4[nH]onc-4nc3Nc3ccc(F)cc3)o2)ccc1Cl ZINC000033908877 569637288 /nfs/dbraw/zinc/63/72/88/569637288.db2.gz KZEGYVKHHDFBHJ-MRUKODCESA-N -1 0 493.842 4.953 40 30 JJEBRM Cc1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1Br ZINC000100532628 569763856 /nfs/dbraw/zinc/76/38/56/569763856.db2.gz YWDPHZXXSKFCAN-DAFNUICNSA-N -1 0 478.306 4.885 40 30 JJEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)[O-])C2=O)cc1OCC ZINC000101015237 569779490 /nfs/dbraw/zinc/77/94/90/569779490.db2.gz XGXPXLOXAJORRQ-RUAFXOIQSA-N -1 0 495.663 4.860 40 30 JJEBRM CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1cc(Cl)c([O-])c(Cl)c1 ZINC000101577239 569801457 /nfs/dbraw/zinc/80/14/57/569801457.db2.gz ARYHBSZTJNKMQM-CGUCZKFASA-N -1 0 458.754 4.943 40 30 JJEBRM 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40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCC ZINC000409067722 570117019 /nfs/dbraw/zinc/11/70/19/570117019.db2.gz PNWUDHXFWQYXNL-MHWRWJLKSA-N -1 0 475.328 4.796 40 30 JJEBRM COc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)[O-])C2=C1C(=O)CCC2 ZINC000409067734 570117033 /nfs/dbraw/zinc/11/70/33/570117033.db2.gz PPLJPHSTPXAKFT-UHFFFAOYSA-N -1 0 464.345 4.890 40 30 JJEBRM COc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCC(=O)[O-])C2=C1C(=O)CC(C)(C)C2 ZINC000409067636 570117045 /nfs/dbraw/zinc/11/70/45/570117045.db2.gz GSLRJPQNXUSQPD-UHFFFAOYSA-N -1 0 451.563 4.856 40 30 JJEBRM COc1cccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)c1 ZINC000409068664 570117429 /nfs/dbraw/zinc/11/74/29/570117429.db2.gz HNCCQTRIRGJBFF-UHFFFAOYSA-N -1 0 451.563 4.856 40 30 JJEBRM COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000409068959 570117577 /nfs/dbraw/zinc/11/75/77/570117577.db2.gz UYANUUCTKFMINL-UHFFFAOYSA-N -1 0 467.562 4.561 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000409068961 570117586 /nfs/dbraw/zinc/11/75/86/570117586.db2.gz SZSNUIJNWYAHGK-LFVJCYFKSA-N -1 0 498.535 4.678 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCCC ZINC000409070315 570117952 /nfs/dbraw/zinc/11/79/52/570117952.db2.gz ZXPYDDBAIDBDDU-CPNJWEJPSA-N -1 0 499.361 4.641 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCCC ZINC000409072322 570118797 /nfs/dbraw/zinc/11/87/97/570118797.db2.gz JQLYPFBZUYRAKA-CPNJWEJPSA-N -1 0 454.910 4.532 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCCC ZINC000409074356 570119478 /nfs/dbraw/zinc/11/94/78/570119478.db2.gz QBBYSKODDUIYKC-CJLVFECKSA-N -1 0 478.545 4.668 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OCCC ZINC000409074857 570119546 /nfs/dbraw/zinc/11/95/46/570119546.db2.gz NFSCEHGZPZVULF-QGOAFFKASA-N -1 0 468.937 4.841 40 30 JJEBRM [O-]c1c(Br)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1I ZINC000409099798 570127982 /nfs/dbraw/zinc/12/79/82/570127982.db2.gz LQNBKKORSGNOLM-DENHBWNVSA-N -1 0 486.029 4.619 40 30 JJEBRM O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c1 ZINC000409103778 570129352 /nfs/dbraw/zinc/12/93/52/570129352.db2.gz YPGMIIZZGICOLC-PDGQHHTCSA-N -1 0 468.332 4.830 40 30 JJEBRM CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(I)c1OCC(=O)[O-] ZINC000409202424 570165922 /nfs/dbraw/zinc/16/59/22/570165922.db2.gz QLICIYYKXLTDDJ-ZVBGSRNCSA-N -1 0 473.694 4.866 40 30 JJEBRM CCN(CC)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccc(C)c(Cl)c3)nc2C(=O)[O-])cc1 ZINC000409206916 570167506 /nfs/dbraw/zinc/16/75/06/570167506.db2.gz REKDSKUXOPCLNX-LCYFTJDESA-N -1 0 462.937 4.781 40 30 JJEBRM C/C(=C\C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1)C(=O)[O-] ZINC000261526963 570170465 /nfs/dbraw/zinc/17/04/65/570170465.db2.gz RZIAHXLZDAAWFL-LTJDPMBBSA-N -1 0 483.615 4.833 40 30 JJEBRM O=C([O-])c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000409233722 570178821 /nfs/dbraw/zinc/17/88/21/570178821.db2.gz WHFDMGQPLUVQOA-GJCAZTCFSA-N -1 0 473.554 4.959 40 30 JJEBRM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409250159 570185590 /nfs/dbraw/zinc/18/55/90/570185590.db2.gz MMBYCUQKJDMCCN-SRZZPIQSSA-N -1 0 494.498 4.816 40 30 JJEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2[O-])cc1C(C)C ZINC000409274481 570189695 /nfs/dbraw/zinc/18/96/95/570189695.db2.gz DMYMFNXWLUVIOH-UHFFFAOYSA-N -1 0 472.501 5.000 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1[O-] ZINC000409277607 570190130 /nfs/dbraw/zinc/19/01/30/570190130.db2.gz BKRFCDSMSUXBBV-UHFFFAOYSA-N -1 0 485.563 4.725 40 30 JJEBRM C[C@@H](C(=O)[O-])n1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c2ccccc21 ZINC000409277439 570190160 /nfs/dbraw/zinc/19/01/60/570190160.db2.gz BBNZBJUVFUKRKY-AWEZNQCLSA-N -1 0 495.377 4.939 40 30 JJEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O[C@@H](C)C(=O)[O-])cc3)cc21 ZINC000409278185 570190246 /nfs/dbraw/zinc/19/02/46/570190246.db2.gz DQGOPWQCRPEVHS-INIZCTEOSA-N -1 0 483.480 4.552 40 30 JJEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1 ZINC000409286490 570192760 /nfs/dbraw/zinc/19/27/60/570192760.db2.gz WJMMXUYDHQDHMA-UHFFFAOYSA-N -1 0 479.718 4.606 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)[O-])c2C)o1 ZINC000409290450 570193742 /nfs/dbraw/zinc/19/37/42/570193742.db2.gz SXWAYQKCADFMSG-UHFFFAOYSA-N -1 0 480.318 4.870 40 30 JJEBRM C[C@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1)C(=O)[O-] ZINC000409300475 570196520 /nfs/dbraw/zinc/19/65/20/570196520.db2.gz WWZWBPSWHXSFKW-INIZCTEOSA-N -1 0 453.454 4.544 40 30 JJEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409305288 570197835 /nfs/dbraw/zinc/19/78/35/570197835.db2.gz UUWJDDLQNANRSJ-UHFFFAOYSA-N -1 0 479.718 4.651 40 30 JJEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409306724 570198120 /nfs/dbraw/zinc/19/81/20/570198120.db2.gz QQPDXKICPGMRDJ-KRWDZBQOSA-N -1 0 497.507 4.943 40 30 JJEBRM O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1Cl ZINC000409307712 570198410 /nfs/dbraw/zinc/19/84/10/570198410.db2.gz UUVFUGUKZFKCBZ-UHFFFAOYSA-N -1 0 473.872 4.809 40 30 JJEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000409316120 570200248 /nfs/dbraw/zinc/20/02/48/570200248.db2.gz LLMGDBVGMFCIND-UHFFFAOYSA-N -1 0 480.318 4.952 40 30 JJEBRM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc([N+](=O)[O-])c1[O-] ZINC000409320497 570201120 /nfs/dbraw/zinc/20/11/20/570201120.db2.gz BMSXYOJESFVLLQ-GFCCVEGCSA-N -1 0 489.326 4.567 40 30 JJEBRM CCOC(=O)C1=C(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])S[C@H]2CCCC[C@@H]12 ZINC000003049813 194218644 /nfs/dbraw/zinc/21/86/44/194218644.db2.gz QBNLIJGSCPBYPA-GAZDNGNESA-N -1 0 455.330 4.562 40 30 JJEBRM O=C1c2ccccc2C(=O)C1=C1c2ccccc2C([O-])=C1c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004265530 194386670 /nfs/dbraw/zinc/38/66/70/194386670.db2.gz YMBWUGFPQGCOEU-FQEVSTJZSA-N -1 0 474.812 4.969 40 30 JJEBRM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1)c1ccc(O)cc1 ZINC000012621615 195057087 /nfs/dbraw/zinc/05/70/87/195057087.db2.gz FKGBUNMZMOBZBP-LPYMAVHISA-N -1 0 460.899 4.591 40 30 JJEBRM CCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC)cc1)c1ccccc1 ZINC000012652213 195076384 /nfs/dbraw/zinc/07/63/84/195076384.db2.gz MLXSUXDGOHXTLW-BSYVCWPDSA-N -1 0 454.508 4.630 40 30 JJEBRM N#Cc1ccccc1COc1ccccc1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O ZINC000059136426 195391625 /nfs/dbraw/zinc/39/16/25/195391625.db2.gz XPAWCFXDTOLKIR-CPNJWEJPSA-N -1 0 457.486 4.948 40 30 JJEBRM C=CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136394 195391637 /nfs/dbraw/zinc/39/16/37/195391637.db2.gz SNIVTGMDXBXLHA-GHRIWEEISA-N -1 0 452.507 4.799 40 30 JJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Br)c1OC ZINC000059136367 195391753 /nfs/dbraw/zinc/39/17/53/195391753.db2.gz MUUFKWUVLWNYOD-GXDHUFHOSA-N -1 0 475.339 4.997 40 30 JJEBRM C=CCc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000059247888 195395667 /nfs/dbraw/zinc/39/56/67/195395667.db2.gz OMZPBMMEWXZESH-ODLFYWEKSA-N -1 0 472.950 4.741 40 30 JJEBRM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(F)cc2F)c(C)c1 ZINC000009138159 525297874 /nfs/dbraw/zinc/29/78/74/525297874.db2.gz BXBLCRZEMMFEES-WYMPLXKRSA-N -1 0 460.462 4.737 40 30 JJEBRM O=S(=O)([N-]/N=C/c1ccc(I)cc1)c1cc(Cl)c(Cl)cc1Cl ZINC000001657210 553981733 /nfs/dbraw/zinc/98/17/33/553981733.db2.gz HXGOGNOSGAWMCJ-CNHKJKLMSA-N -1 0 489.549 4.564 40 30 JJEBRM Cc1cc(C=NNc2ccc(I)cc2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000013140290 555337059 /nfs/dbraw/zinc/33/70/59/555337059.db2.gz TVFOYIOAJUSUBW-WSDLNYQXSA-N -1 0 459.287 4.843 40 30 JJEBRM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000015225885 555886957 /nfs/dbraw/zinc/88/69/57/555886957.db2.gz MYMLGJPJLHRZJV-GRSHGNNSSA-N -1 0 478.574 4.615 40 30 JJEBRM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])cc1 ZINC000022570209 555937104 /nfs/dbraw/zinc/93/71/04/555937104.db2.gz KHCWAJOSYRUAMU-MFKUBSTISA-N -1 0 462.531 4.865 40 30 JJEBRM O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000016451055 556139769 /nfs/dbraw/zinc/13/97/69/556139769.db2.gz LBRPIXNVKKLUFC-JYRVWZFOSA-N -1 0 454.143 4.809 40 30 JJEBRM CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(C)cc2C)ccc1O ZINC000025336483 556209530 /nfs/dbraw/zinc/20/95/30/556209530.db2.gz RPSRSIVYBNANMV-ZVHZXABRSA-N -1 0 484.534 4.563 40 30 JJEBRM O=C1C(=O)N(c2cccnc2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000018055923 556280581 /nfs/dbraw/zinc/28/05/81/556280581.db2.gz HBQLTZDMYZPUKG-LJQANCHMSA-N -1 0 453.267 4.766 40 30 JJEBRM O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2/N=C\c2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 ZINC000100740866 569768323 /nfs/dbraw/zinc/76/83/23/569768323.db2.gz STXQMSMLAJAHMB-FBHDLOMBSA-N -1 0 451.351 4.634 40 30 JJEBRM COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000101429243 569797508 /nfs/dbraw/zinc/79/75/08/569797508.db2.gz IXOAMJSMCLTFIC-GZFRWTSMSA-N -1 0 474.538 4.963 40 30 JJEBRM CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N/c1cc(Cl)c([O-])c(Cl)c1 ZINC000101597394 569801697 /nfs/dbraw/zinc/80/16/97/569801697.db2.gz OXMOUMZNESLHBN-XGTYDZQNSA-N -1 0 452.363 4.988 40 30 JJEBRM COc1cc(/C=N/c2ccccc2C(C)C)cc(I)c1OCC(=O)[O-] ZINC000197754664 569873765 /nfs/dbraw/zinc/87/37/65/569873765.db2.gz QSLQUGLNLMAHOA-UFFVCSGVSA-N -1 0 453.276 4.637 40 30 JJEBRM CCc1nc(SC(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[O-])n[nH]1 ZINC000408631821 569983188 /nfs/dbraw/zinc/98/31/88/569983188.db2.gz LXOTXBDTXNQNNO-ZDLGFXPLSA-N -1 0 453.593 4.804 40 30 JJEBRM C=CCOc1ccccc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)n1CC)C(=O)[O-] ZINC000408634024 569984924 /nfs/dbraw/zinc/98/49/24/569984924.db2.gz RCDIMHSNOVHROU-STZFKDTASA-N -1 0 467.547 4.765 40 30 JJEBRM C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])cc1OC ZINC000408634349 569985075 /nfs/dbraw/zinc/98/50/75/569985075.db2.gz UQAYOXLNFIGQOZ-UUYOSTAYSA-N -1 0 497.573 4.773 40 30 JJEBRM CCn1c(S/C(=C\c2cn(CC#N)c3ccccc23)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408634876 569985395 /nfs/dbraw/zinc/98/53/95/569985395.db2.gz XNIVATURVPSSGC-XKZIYDEJSA-N -1 0 489.557 4.678 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccccc1F ZINC000408695382 570017849 /nfs/dbraw/zinc/01/78/49/570017849.db2.gz SUQQIXITBUNZBY-KGENOOAVSA-N -1 0 478.520 4.546 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC ZINC000408761204 570036875 /nfs/dbraw/zinc/03/68/75/570036875.db2.gz CXRJPFFAXYIKDM-QGOAFFKASA-N -1 0 469.335 4.551 40 30 JJEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000408780332 570041375 /nfs/dbraw/zinc/04/13/75/570041375.db2.gz BATUIVMSAUCDPW-RGVLZGJSSA-N -1 0 458.543 4.619 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC ZINC000408786189 570043073 /nfs/dbraw/zinc/04/30/73/570043073.db2.gz GOTDKCWMZKHLSY-XDHOZWIPSA-N -1 0 483.362 4.860 40 30 JJEBRM COC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)[O-])cc4)N(C)C3=O)c2C)cc1 ZINC000408796177 570044487 /nfs/dbraw/zinc/04/44/87/570044487.db2.gz NJZNTRXJKFUBDG-ZPHFMMIUSA-N -1 0 489.553 4.813 40 30 JJEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC ZINC000408808274 570048288 /nfs/dbraw/zinc/04/82/88/570048288.db2.gz DTUOBNVMQDEKIL-CXUHLZMHSA-N -1 0 489.380 4.544 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC ZINC000408816584 570050689 /nfs/dbraw/zinc/05/06/89/570050689.db2.gz RWWDFCCXLNREMV-OVCLIPMQSA-N -1 0 461.301 4.542 40 30 JJEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 ZINC000408824000 570052180 /nfs/dbraw/zinc/05/21/80/570052180.db2.gz OXOQJODAWMYRLN-XQNSMLJCSA-N -1 0 486.911 4.597 40 30 JJEBRM C=CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000408857707 570056818 /nfs/dbraw/zinc/05/68/18/570056818.db2.gz VZDQXSFIVSSSRW-RVDMUPIBSA-N -1 0 456.354 4.965 40 30 JJEBRM C=CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)cc2C)C1=O ZINC000408893568 570066473 /nfs/dbraw/zinc/06/64/73/570066473.db2.gz BEDUZMVPLZGTQP-WJDWOHSUSA-N -1 0 475.726 4.642 40 30 JJEBRM C#CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000408899361 570068033 /nfs/dbraw/zinc/06/80/33/570068033.db2.gz OTFGWYRFIHYVMI-ZHZULCJRSA-N -1 0 489.325 4.589 40 30 JJEBRM COc1cc(/C=N\c2ccc(Cl)c(Cl)c2)cc(I)c1OCC(=O)[O-] ZINC000408905387 570070575 /nfs/dbraw/zinc/07/05/75/570070575.db2.gz YGPNBTBIIXBWPU-SCDVKCJHSA-N -1 0 480.085 4.821 40 30 JJEBRM COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(OC)c1O ZINC000408918967 570076416 /nfs/dbraw/zinc/07/64/16/570076416.db2.gz RGBBIZXBFBYRIE-ZPHFMMIUSA-N -1 0 490.537 4.912 40 30 JJEBRM CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(Br)c1O ZINC000408930694 570079842 /nfs/dbraw/zinc/07/98/42/570079842.db2.gz AWEWBTFACGMLFX-LRWGFCMQSA-N -1 0 491.363 4.794 40 30 JJEBRM C#CCOc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1Br ZINC000408932005 570080362 /nfs/dbraw/zinc/08/03/62/570080362.db2.gz ARTMCRGWVTYGHG-WRANEOQNSA-N -1 0 485.359 4.702 40 30 JJEBRM C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)c1 ZINC000408933773 570080834 /nfs/dbraw/zinc/08/08/34/570080834.db2.gz BFAMYRZDFHIMAU-JLPGSUDCSA-N -1 0 486.911 4.597 40 30 JJEBRM O=C([O-])c1ccc(/N=C/c2cc(Br)c(I)o2)cc1Cl ZINC000408952802 570084348 /nfs/dbraw/zinc/08/43/48/570084348.db2.gz MYICPTMBZGYVAK-FZSIALSZSA-N -1 0 454.445 4.749 40 30 JJEBRM Cc1ccc(C(=O)[O-])cc1N=C1S/C(=C\c2cccn2-c2ccc(N(C)C)cc2)C(=O)N1C ZINC000408960698 570085718 /nfs/dbraw/zinc/08/57/18/570085718.db2.gz NYWJVCUVQINNCO-JXJWTFEASA-N -1 0 460.559 4.784 40 30 JJEBRM CCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCCCC2)cc1 ZINC000408961105 570085918 /nfs/dbraw/zinc/08/59/18/570085918.db2.gz ADEWBWZQUUNNQF-IRZHRRCCSA-N -1 0 452.536 4.915 40 30 JJEBRM COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(Br)c3[O-])S2)cc1 ZINC000408966197 570087482 /nfs/dbraw/zinc/08/74/82/570087482.db2.gz NNJCWSODIKNFLG-VGOFMYFVSA-N -1 0 484.169 4.817 40 30 JJEBRM O=C1CCCC2=C1C(c1cc(Br)c([O-])c(Br)c1)C1=C(CCCC1=O)N2 ZINC000409034356 570106377 /nfs/dbraw/zinc/10/63/77/570106377.db2.gz NPCKTXWXNHRDAB-UHFFFAOYSA-N -1 0 467.157 4.618 40 30 JJEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000409046671 570108780 /nfs/dbraw/zinc/10/87/80/570108780.db2.gz LCLXIIWCXQLJOW-UKTHLTGXSA-N -1 0 451.693 4.878 40 30 JJEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000409050311 570109787 /nfs/dbraw/zinc/10/97/87/570109787.db2.gz UHTGCBAYDGJXHP-GZTJUZNOSA-N -1 0 461.301 4.623 40 30 JJEBRM CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc([O-])c(Cl)c2)C1=O ZINC000409053105 570110621 /nfs/dbraw/zinc/11/06/21/570110621.db2.gz XIRHSFNDCQFFLB-YBEGLDIGSA-N -1 0 464.326 4.561 40 30 JJEBRM C=CCc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc(OCC)c1O ZINC000409057783 570112685 /nfs/dbraw/zinc/11/26/85/570112685.db2.gz MELIRQYXADTRDS-KRYARFEHSA-N -1 0 452.532 4.842 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCC ZINC000409067004 570116755 /nfs/dbraw/zinc/11/67/55/570116755.db2.gz OMVCWFNMCIXZIC-XDHOZWIPSA-N -1 0 454.910 4.532 40 30 JJEBRM CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409068337 570117324 /nfs/dbraw/zinc/11/73/24/570117324.db2.gz SDNPJMLKGOEUPH-UHFFFAOYSA-N -1 0 451.563 4.856 40 30 JJEBRM CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409071674 570118518 /nfs/dbraw/zinc/11/85/18/570118518.db2.gz KXZXEUSULINVKV-BRJLIKDPSA-N -1 0 470.869 4.765 40 30 JJEBRM C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(OC)c1OCC ZINC000409071754 570118529 /nfs/dbraw/zinc/11/85/29/570118529.db2.gz IBJYSVHXKAPKFO-UHFFFAOYSA-N -1 0 479.573 4.711 40 30 JJEBRM CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)[O-])cc2)C2=C1CC(C)(C)CC2=O ZINC000409072063 570118642 /nfs/dbraw/zinc/11/86/42/570118642.db2.gz AOZCBEOXHUMSFY-UHFFFAOYSA-N -1 0 451.563 4.856 40 30 JJEBRM COc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl ZINC000409075044 570119729 /nfs/dbraw/zinc/11/97/29/570119729.db2.gz XBAULPJROJWSHI-UHFFFAOYSA-N -1 0 464.345 4.890 40 30 JJEBRM CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)[O-])c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000409075464 570119849 /nfs/dbraw/zinc/11/98/49/570119849.db2.gz VUGITUQSEGUZRX-UHFFFAOYSA-N -1 0 481.589 4.864 40 30 JJEBRM CCOCCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)[O-])c2)SC1=Nc1ccccc1 ZINC000409108533 570131222 /nfs/dbraw/zinc/13/12/22/570131222.db2.gz WOPUNLIOQUPDPY-IYAWTGHFSA-N -1 0 461.543 4.816 40 30 JJEBRM CCOc1ccc(/N=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)cc1 ZINC000409198924 570164372 /nfs/dbraw/zinc/16/43/72/570164372.db2.gz AKGRFTCUNHWFPY-AWQFTUOYSA-N -1 0 457.118 4.824 40 30 JJEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3cccc(Br)c3)c(C#N)c2=O)cc1Cl ZINC000409203570 570166516 /nfs/dbraw/zinc/16/65/16/570166516.db2.gz XMXIWGBRKGCONL-VURMDHGXSA-N -1 0 470.710 4.697 40 30 JJEBRM C=CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 ZINC000409223340 570175245 /nfs/dbraw/zinc/17/52/45/570175245.db2.gz ZAMOIDBFXSSBQY-WOJGMQOQSA-N -1 0 455.461 4.677 40 30 JJEBRM CCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(Br)c2)S/C1=N/c1ccc(OC)cc1 ZINC000409240067 570181578 /nfs/dbraw/zinc/18/15/78/570181578.db2.gz JIBOSQAPLXWWBT-NWJIYFRJSA-N -1 0 491.363 4.545 40 30 JJEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409245438 570183981 /nfs/dbraw/zinc/18/39/81/570183981.db2.gz SXJOUKOIDDYWJV-HQJXUVHRSA-N -1 0 489.553 4.746 40 30 JJEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)S1 ZINC000409250281 570185647 /nfs/dbraw/zinc/18/56/47/570185647.db2.gz WUGTZTDNWDIVMW-VGOFMYFVSA-N -1 0 468.716 4.916 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 ZINC000409251676 570185888 /nfs/dbraw/zinc/18/58/88/570185888.db2.gz VOCXPDOJFJFFDQ-OZZFTROTSA-N -1 0 478.324 4.695 40 30 JJEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O[C@H](C)C(=O)[O-])cc3)cc21 ZINC000409278187 570190269 /nfs/dbraw/zinc/19/02/69/570190269.db2.gz DQGOPWQCRPEVHS-MRXNPFEDSA-N -1 0 483.480 4.552 40 30 JJEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(O[C@@H](C)C(=O)[O-])c3)cc21 ZINC000409279817 570190840 /nfs/dbraw/zinc/19/08/40/570190840.db2.gz JYGAUMYKKKCUCY-INIZCTEOSA-N -1 0 483.480 4.552 40 30 JJEBRM C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000408545899 570193096 /nfs/dbraw/zinc/19/30/96/570193096.db2.gz BFLAUISRHOFVTM-UHFFFAOYSA-N -1 0 483.977 4.617 40 30 JJEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)[O-])cc1 ZINC000409289926 570193676 /nfs/dbraw/zinc/19/36/76/570193676.db2.gz JBXXUNONLVSNGI-UHFFFAOYSA-N -1 0 493.361 4.828 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000409297823 570195969 /nfs/dbraw/zinc/19/59/69/570195969.db2.gz XSNJZRXEHJDLIL-UHFFFAOYSA-N -1 0 486.709 4.961 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)[O-])c2C)o1 ZINC000409301605 570196909 /nfs/dbraw/zinc/19/69/09/570196909.db2.gz CSEGKAPCEHSGAG-UHFFFAOYSA-N -1 0 466.291 4.616 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1cccc(C(=O)[O-])c1 ZINC000409303771 570197479 /nfs/dbraw/zinc/19/74/79/570197479.db2.gz HXNKVRIPQDSZMA-UHFFFAOYSA-N -1 0 492.329 4.627 40 30 JJEBRM O=C([O-])COc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)cc1 ZINC000409312975 570199476 /nfs/dbraw/zinc/19/94/76/570199476.db2.gz ACQBYRWSTIUHBP-UHFFFAOYSA-N -1 0 484.350 4.552 40 30 JJEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000409324024 570201699 /nfs/dbraw/zinc/20/16/99/570201699.db2.gz QQNMNEIKZBDEPQ-UHFFFAOYSA-N -1 0 492.757 4.501 40 30 JJEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000409331060 570204204 /nfs/dbraw/zinc/20/42/04/570204204.db2.gz DKGYDKNLURCTJT-LBPRGKRZSA-N -1 0 492.757 4.672 40 30 JJEBRM O=C([O-])c1ccc(Cl)c(/N=C/c2cc(Br)c(I)o2)c1 ZINC000059105169 195388501 /nfs/dbraw/zinc/38/85/01/195388501.db2.gz APDSRVSPTSIXRP-FZSIALSZSA-N -1 0 454.445 4.749 40 30 JJEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059136045 195391034 /nfs/dbraw/zinc/39/10/34/195391034.db2.gz BRZZFWXMLJZKRF-XYOKQWHBSA-N -1 0 493.741 4.925 40 30 JJEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000059198220 195394429 /nfs/dbraw/zinc/39/44/29/195394429.db2.gz PJNDEUCAAHXPNT-SFQUDFHCSA-N -1 0 471.307 4.919 40 30 JJEBRM CCCCC(=O)Nc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1OC ZINC000032115390 519913880 /nfs/dbraw/zinc/91/38/80/519913880.db2.gz GQRNGFUKWHMUTB-SRZZPIQSSA-N -1 0 450.289 4.951 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000009323750 520625643 /nfs/dbraw/zinc/62/56/43/520625643.db2.gz 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O=C1C(=O)N(c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1 ZINC000006444716 554538923 /nfs/dbraw/zinc/53/89/23/554538923.db2.gz QIKOHEYVCVDHPM-IBGZPJMESA-N -1 0 480.274 4.535 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc(Cl)cc1 ZINC000012562700 556057006 /nfs/dbraw/zinc/05/70/06/556057006.db2.gz LHESXOPJXHDGKL-OEAKJJBVSA-N -1 0 474.926 4.894 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc(Br)c1O ZINC000033723126 569632200 /nfs/dbraw/zinc/63/22/00/569632200.db2.gz VXFBMIPUCQOIIY-ZRXYRDEMSA-N -1 0 491.363 4.876 40 30 JJEBRM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1)c1ccc2c(c1)OCO2 ZINC000033759887 569633824 /nfs/dbraw/zinc/63/38/24/569633824.db2.gz KPIGPTRVJVMUGB-QRVIBDJDSA-N -1 0 488.909 4.614 40 30 JJEBRM Cc1cccc([N+](=O)[O-])c1N=Nc1c(=O)n(-c2nc(C(C)(C)C)cs2)[n-]c1-c1ccccc1 ZINC000100108487 569753091 /nfs/dbraw/zinc/75/30/91/569753091.db2.gz VBQNZURSGCZOEJ-LHLOQNFPSA-N -1 0 462.535 4.876 40 30 JJEBRM O=C([O-])COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)cc1 ZINC000100233554 569755971 /nfs/dbraw/zinc/75/59/71/569755971.db2.gz UMJLQKPOLJMNIH-TVBXNAKKSA-N -1 0 458.539 4.997 40 30 JJEBRM O=C(Oc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1)c1ccccc1 ZINC000100435493 569761064 /nfs/dbraw/zinc/76/10/64/569761064.db2.gz IGCOPYPMHPMAJP-WPWMEQJKSA-N -1 0 457.511 4.852 40 30 JJEBRM CC(=O)Nc1ccc(N=Nc2c(=O)n(-c3nc(-c4ccccc4)cs3)[n-]c2-c2ccccc2)cc1 ZINC000101419516 569797409 /nfs/dbraw/zinc/79/74/09/569797409.db2.gz DRSHMAQOMQSDMB-BGABXYSRSA-N -1 0 480.553 4.988 40 30 JJEBRM CCCCCCCC(=O)NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000108644327 569859594 /nfs/dbraw/zinc/85/95/94/569859594.db2.gz KCZNTWNAXFUELY-DEOSSOPVSA-N -1 0 466.578 4.845 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000408695595 570017964 /nfs/dbraw/zinc/01/79/64/570017964.db2.gz WORMFSXTYRWTSD-HZHRSRAPSA-N -1 0 474.557 4.716 40 30 JJEBRM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2cc([N+](=O)[O-])ccc2[O-])ccc1O ZINC000408721711 570027036 /nfs/dbraw/zinc/02/70/36/570027036.db2.gz XIGWRTMEODETAS-AUEPDCJTSA-N -1 0 483.278 4.842 40 30 JJEBRM Cc1ccc(C)n1-c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408744119 570033056 /nfs/dbraw/zinc/03/30/56/570033056.db2.gz YTAYFAHVEBNLMC-ORBAKXMTSA-N -1 0 450.951 4.514 40 30 JJEBRM C=CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 ZINC000408758728 570036345 /nfs/dbraw/zinc/03/63/45/570036345.db2.gz PYLSKKYOELKWOB-LDADJPATSA-N -1 0 464.319 4.565 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000408767927 570038303 /nfs/dbraw/zinc/03/83/03/570038303.db2.gz RHVLQRDETUNESQ-PCLIKHOPSA-N -1 0 477.520 4.841 40 30 JJEBRM C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC ZINC000408775090 570039941 /nfs/dbraw/zinc/03/99/41/570039941.db2.gz NXPWRMXBHNRJBU-WOJGMQOQSA-N -1 0 499.361 4.696 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OCC ZINC000408803374 570046633 /nfs/dbraw/zinc/04/66/33/570046633.db2.gz OEGGRWIGJJGITD-JJIBRWJFSA-N -1 0 498.535 4.896 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC ZINC000408805413 570047193 /nfs/dbraw/zinc/04/71/93/570047193.db2.gz JWZKZMCTTXLMRZ-CXUHLZMHSA-N -1 0 475.328 4.932 40 30 JJEBRM C=CCOc1cc(OC)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O ZINC000408805479 570047212 /nfs/dbraw/zinc/04/72/12/570047212.db2.gz KMAYGNCXOJDPKV-LFVJCYFKSA-N -1 0 484.508 4.505 40 30 JJEBRM C#CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000408806159 570047503 /nfs/dbraw/zinc/04/75/03/570047503.db2.gz ARSCLUQMBBSGCC-QGOAFFKASA-N -1 0 465.292 4.825 40 30 JJEBRM CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)NC2=O)c2ccccc21 ZINC000408806810 570047656 /nfs/dbraw/zinc/04/76/56/570047656.db2.gz BJQUQLXVQWGHES-JAIQZWGSSA-N -1 0 497.960 4.756 40 30 JJEBRM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408813750 570049751 /nfs/dbraw/zinc/04/97/51/570049751.db2.gz DOWSROKSMCFMKS-RGVLZGJSSA-N -1 0 488.544 4.712 40 30 JJEBRM Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408846900 570054642 /nfs/dbraw/zinc/05/46/42/570054642.db2.gz LMBQCRMFZGLELE-WGARJPEWSA-N -1 0 481.961 4.911 40 30 JJEBRM C=CCc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000408846560 570054724 /nfs/dbraw/zinc/05/47/24/570054724.db2.gz OBBNFVMWAWXBLG-GRSHGNNSSA-N -1 0 472.950 4.741 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC ZINC000408852967 570055886 /nfs/dbraw/zinc/05/58/86/570055886.db2.gz KEJJYSFGYGJBQE-XDHOZWIPSA-N -1 0 483.362 4.860 40 30 JJEBRM C#CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)cc2C)C1=O ZINC000408895208 570066944 /nfs/dbraw/zinc/06/69/44/570066944.db2.gz CYFMQMGNVINNJT-ZHZULCJRSA-N -1 0 489.325 4.589 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OCC ZINC000408896640 570067280 /nfs/dbraw/zinc/06/72/80/570067280.db2.gz GTNIYYQMTJYPSW-UYRXBGFRSA-N -1 0 484.936 4.759 40 30 JJEBRM COc1cc(/C=N\c2ccc3ccccc3c2)cc(I)c1OCC(=O)[O-] ZINC000408904670 570070479 /nfs/dbraw/zinc/07/04/79/570070479.db2.gz MWEXYHHFKGZVNH-JJFYIABZSA-N -1 0 461.255 4.667 40 30 JJEBRM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1OCC(=O)[O-] ZINC000408916463 570075520 /nfs/dbraw/zinc/07/55/20/570075520.db2.gz CSMASYRVVFODCF-WBYAUDGUSA-N -1 0 478.526 4.946 40 30 JJEBRM COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408916882 570075571 /nfs/dbraw/zinc/07/55/71/570075571.db2.gz HXTXZGYFQNDREY-WXUMLGSOSA-N -1 0 451.460 4.706 40 30 JJEBRM O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)S/C2=N/c2ccccc2)cc1 ZINC000408916897 570075612 /nfs/dbraw/zinc/07/56/12/570075612.db2.gz ICVFQVMMCIXVPW-WAMWBWQUSA-N -1 0 489.553 4.619 40 30 JJEBRM CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000408929275 570079302 /nfs/dbraw/zinc/07/93/02/570079302.db2.gz UEUWPJQSCWWCOX-NEWZVLFWSA-N -1 0 489.553 4.715 40 30 JJEBRM COc1cc(OC)c(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1Br ZINC000408936685 570081681 /nfs/dbraw/zinc/08/16/81/570081681.db2.gz PONNJYDOJYGMEL-BJZVYGDKSA-N -1 0 491.363 4.707 40 30 JJEBRM CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000408960540 570085681 /nfs/dbraw/zinc/08/56/81/570085681.db2.gz MOMGLSOZBVNMMW-GIZWEAKWSA-N -1 0 488.521 4.926 40 30 JJEBRM COc1cc(/C=C2\SC(=Nc3c(C)cc(C)cc3C)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409010932 570099565 /nfs/dbraw/zinc/09/95/65/570099565.db2.gz DTUABLZDFNKORA-BADHQTIGSA-N -1 0 454.548 4.706 40 30 JJEBRM COc1cc(/C=C2\SC(=Nc3c(C)cc(C)cc3C)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409010935 570099570 /nfs/dbraw/zinc/09/95/70/570099570.db2.gz DTUABLZDFNKORA-CFTKUSHXSA-N -1 0 454.548 4.706 40 30 JJEBRM CCOc1ccc(N=C2S/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])c(OC)c3)C(=O)N2CC)cc1 ZINC000409012007 570099827 /nfs/dbraw/zinc/09/98/27/570099827.db2.gz IJHSCVCXWOQRQR-BXJNMILLSA-N -1 0 470.547 4.570 40 30 JJEBRM O=C1CCCC2=C1C(c1ccc([O-])c([N+](=O)[O-])c1)C1=C(CCCC1=O)N2CCc1ccccc1 ZINC000409041815 570107613 /nfs/dbraw/zinc/10/76/13/570107613.db2.gz VTBXRHYVJKGNMT-UHFFFAOYSA-N -1 0 458.514 4.957 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1Cl ZINC000409044291 570108237 /nfs/dbraw/zinc/10/82/37/570108237.db2.gz BPSVAZGCCCPHIF-XYOKQWHBSA-N -1 0 451.693 4.878 40 30 JJEBRM C#CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl ZINC000409046411 570108821 /nfs/dbraw/zinc/10/88/21/570108821.db2.gz KNAWHMAJSXCHSU-WUXMJOGZSA-N -1 0 484.122 4.979 40 30 JJEBRM C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl ZINC000409048616 570109349 /nfs/dbraw/zinc/10/93/49/570109349.db2.gz SSRWFBORTZJWPJ-UHFFFAOYSA-N -1 0 474.340 4.503 40 30 JJEBRM C=CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000409069042 570117573 /nfs/dbraw/zinc/11/75/73/570117573.db2.gz VPCZUAJVAXGQNU-UHFFFAOYSA-N -1 0 491.584 4.877 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1F ZINC000409071027 570118216 /nfs/dbraw/zinc/11/82/16/570118216.db2.gz MYDNUIFFYJAESH-PXLXIMEGSA-N -1 0 486.499 4.808 40 30 JJEBRM N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(Cl)c4Cl)C3=O)o2)cc1 ZINC000409071831 570118481 /nfs/dbraw/zinc/11/84/81/570118481.db2.gz LPJGMGDDKFHAIN-XNTDXEJSSA-N -1 0 452.253 4.791 40 30 JJEBRM CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C2=C1CCCC2=O ZINC000409074902 570119567 /nfs/dbraw/zinc/11/95/67/570119567.db2.gz NXKBUCWQXPKBLY-UHFFFAOYSA-N -1 0 464.345 4.890 40 30 JJEBRM O=[N+]([O-])c1ccc(Oc2c(Br)cc(Br)cc2/C=N/[O-])c([N+](=O)[O-])c1 ZINC000409091328 570124855 /nfs/dbraw/zinc/12/48/55/570124855.db2.gz PLLXHNSAVSFDAM-OMCISZLKSA-N -1 0 461.022 4.628 40 30 JJEBRM CCOC(=O)c1cccc(/N=C\c2cc(Br)cc(I)c2[O-])c1 ZINC000409094836 570126153 /nfs/dbraw/zinc/12/61/53/570126153.db2.gz ADXSCUMTRKBUTO-OCKHKDLRSA-N -1 0 474.092 4.687 40 30 JJEBRM Cc1c(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000409101792 570128650 /nfs/dbraw/zinc/12/86/50/570128650.db2.gz XZBVYXWVXOMFRE-CIAFOILYSA-N -1 0 461.568 4.546 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1OC ZINC000409105399 570129899 /nfs/dbraw/zinc/12/98/99/570129899.db2.gz IZWOMOOFPBJTCC-RVDMUPIBSA-N -1 0 475.328 4.796 40 30 JJEBRM CCOc1cc(/C=N/c2cccc(C)c2C)cc(I)c1OCC(=O)[O-] ZINC000409201997 570165712 /nfs/dbraw/zinc/16/57/12/570165712.db2.gz PXRMCRQCQYNKEA-UFFVCSGVSA-N -1 0 453.276 4.521 40 30 JJEBRM CCOc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409203635 570166530 /nfs/dbraw/zinc/16/65/30/570166530.db2.gz ZOFFUBNAKNEOFB-MYKKPKGFSA-N -1 0 456.842 4.978 40 30 JJEBRM CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000409211238 570169907 /nfs/dbraw/zinc/16/99/07/570169907.db2.gz LIGMFPSSZYUVEA-UHFFFAOYSA-N -1 0 450.579 4.523 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409230695 570177647 /nfs/dbraw/zinc/17/76/47/570177647.db2.gz FOMUWHCOGXVYKP-IQLOBFSESA-N -1 0 478.324 4.695 40 30 JJEBRM O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)cc(Br)c1[O-] ZINC000408531670 570188115 /nfs/dbraw/zinc/18/81/15/570188115.db2.gz PWOXBLCZATWCLE-QPEQYQDCSA-N -1 0 454.143 4.809 40 30 JJEBRM O=C([O-])COc1ccc(Br)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409280080 570190987 /nfs/dbraw/zinc/19/09/87/570190987.db2.gz IMAQBGKXWSKERT-UHFFFAOYSA-N -1 0 484.350 4.552 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])cc2C)o1 ZINC000409288264 570193167 /nfs/dbraw/zinc/19/31/67/570193167.db2.gz FKUQPXUYSWORKX-UHFFFAOYSA-N -1 0 480.318 4.870 40 30 JJEBRM Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000409291549 570194083 /nfs/dbraw/zinc/19/40/83/570194083.db2.gz DAVBNVZPVGBJCK-UHFFFAOYSA-N -1 0 493.361 4.764 40 30 JJEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC(=O)[O-])c2)cc1C(C)C ZINC000409295720 570195197 /nfs/dbraw/zinc/19/51/97/570195197.db2.gz FUIGBXZEFOKUJE-UHFFFAOYSA-N -1 0 485.540 4.850 40 30 JJEBRM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000409296270 570195477 /nfs/dbraw/zinc/19/54/77/570195477.db2.gz QFDCIGLXSIQQTJ-UHFFFAOYSA-N -1 0 471.311 4.703 40 30 JJEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409319483 570200867 /nfs/dbraw/zinc/20/08/67/570200867.db2.gz GZGULCSWPKHFGD-SNVBAGLBSA-N -1 0 479.718 4.822 40 30 JJEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000409323217 570201623 /nfs/dbraw/zinc/20/16/23/570201623.db2.gz ZNVHQZUUHBCHQF-UHFFFAOYSA-N -1 0 480.318 4.952 40 30 JJEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)[O-])c2ccccc12 ZINC000409323977 570201686 /nfs/dbraw/zinc/20/16/86/570201686.db2.gz QMPLGBADKMIVEH-HNNXBMFYSA-N -1 0 495.377 4.984 40 30 JJEBRM N#CCn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000059198606 195395122 /nfs/dbraw/zinc/39/51/22/195395122.db2.gz XJNKQGJYGSJHLY-GZTJUZNOSA-N -1 0 465.332 4.599 40 30 JJEBRM Cc1cc(Br)ccc1/N=C1/NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)S1 ZINC000059248150 195395820 /nfs/dbraw/zinc/39/58/20/195395820.db2.gz YXPKLAWMPZNICJ-PXNMLYILSA-N -1 0 481.755 4.766 40 30 JJEBRM CCOC(=O)C1=C(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])S[C@@H]2CCCC[C@@H]12 ZINC000016682571 520473420 /nfs/dbraw/zinc/47/34/20/520473420.db2.gz QBNLIJGSCPBYPA-XKDFWTFFSA-N -1 0 455.330 4.562 40 30 JJEBRM CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000032116811 520931387 /nfs/dbraw/zinc/93/13/87/520931387.db2.gz GFQHSMMQRHQMOY-UHFFFAOYSA-N -1 0 481.589 4.864 40 30 JJEBRM COc1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1 ZINC000012275882 524381529 /nfs/dbraw/zinc/38/15/29/524381529.db2.gz QZUJNEOJOIVRPE-MOHJPFBDSA-N -1 0 470.352 4.772 40 30 JJEBRM Cc1cc(C=NNc2ccc(I)cc2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000016268646 526094969 /nfs/dbraw/zinc/09/49/69/526094969.db2.gz GJSOAYSXJDZVLM-WSDLNYQXSA-N -1 0 459.287 4.843 40 30 JJEBRM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000009762156 555487151 /nfs/dbraw/zinc/48/71/51/555487151.db2.gz GYMXKXNKKUHUQZ-ONUIUJJFSA-N -1 0 474.424 4.928 40 30 JJEBRM COc1cc([N+](=O)[O-])ccc1N=Nc1c(C)[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000013576813 555516184 /nfs/dbraw/zinc/51/61/84/555516184.db2.gz PBOZYLPAPZNWGK-MOHJPFBDSA-N -1 0 470.898 4.571 40 30 JJEBRM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000022742632 555949922 /nfs/dbraw/zinc/94/99/22/555949922.db2.gz FJGHRGCOQSTXKC-AWQFTUOYSA-N -1 0 485.201 4.891 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(C(F)(F)F)cc1 ZINC000012561840 556055402 /nfs/dbraw/zinc/05/54/02/556055402.db2.gz KDXKPFDSVVODHG-DHRITJCHSA-N -1 0 494.451 4.869 40 30 JJEBRM O=C(Nc1ccccc1[N+](=O)[O-])/C(=N/Nc1cccc(Cl)c1)c1c(=O)oc2ccccc2c1[O-] ZINC000017214946 556242216 /nfs/dbraw/zinc/24/22/16/556242216.db2.gz AJXXZZXPNBEBDZ-NHFJDJAPSA-N -1 0 478.848 4.515 40 30 JJEBRM Cc1n[n-]c(=NN=Cc2c(O)ccc3ccccc32)nc1NN=Cc1c(O)ccc2ccccc21 ZINC000027579503 556299977 /nfs/dbraw/zinc/29/99/77/556299977.db2.gz FXGHTLWLDJOYLY-VNRWOIRSSA-N -1 0 463.501 4.790 40 30 JJEBRM O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000059459371 569604104 /nfs/dbraw/zinc/60/41/04/569604104.db2.gz PWOXBLCZATWCLE-NTUHNPAUSA-N -1 0 454.143 4.809 40 30 JJEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC ZINC000059861665 569607915 /nfs/dbraw/zinc/60/79/15/569607915.db2.gz YDYATFNHYOZKSM-LFIBNONCSA-N -1 0 471.307 4.838 40 30 JJEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccc(Br)cc3)o2)c1[N+](=O)[O-] ZINC000035144647 569675638 /nfs/dbraw/zinc/67/56/38/569675638.db2.gz WCAUCVZBNMSVEO-SOFGYWHQSA-N -1 0 456.252 4.906 40 30 JJEBRM C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OC ZINC000035656541 569706001 /nfs/dbraw/zinc/70/60/01/569706001.db2.gz XFIWSUMPKCNVQC-MKMXVRELSA-N -1 0 470.934 4.683 40 30 JJEBRM CC[PH](CC)(c1ccccc1)C1=C([O-])C(=O)C([PH](CC)(CC)c2ccccc2)C(=O)C1=O ZINC000104044372 569840174 /nfs/dbraw/zinc/84/01/74/569840174.db2.gz AOONGRADXLKYME-UHFFFAOYSA-N -1 0 472.502 4.908 40 30 JJEBRM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C\c3c4ccccc4nc4ccccc34)cc2)nn1 ZINC000104225860 569843381 /nfs/dbraw/zinc/84/33/81/569843381.db2.gz OEZTYNIIJBNRDF-QQXSKIMKSA-N -1 0 469.526 4.738 40 30 JJEBRM CCN1C(=O)C(=CNc2ccccc2)S/C1=N/[N-]c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000104301818 569844931 /nfs/dbraw/zinc/84/49/31/569844931.db2.gz RJKLMVFGIBFCOY-KRDYEMGESA-N -1 0 466.548 4.950 40 30 JJEBRM CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000110732015 569860897 /nfs/dbraw/zinc/86/08/97/569860897.db2.gz KLENLGWEEJRGCY-SLHJDRLVSA-N -1 0 461.337 4.780 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)SCC(=O)[O-] ZINC000118918971 569863581 /nfs/dbraw/zinc/86/35/81/569863581.db2.gz IKRAHARPUOQISU-PHELPCDKSA-N -1 0 496.716 4.654 40 30 JJEBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(CC#N)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408633536 569984559 /nfs/dbraw/zinc/98/45/59/569984559.db2.gz ZRIJPJWKXGQQPU-GRSHGNNSSA-N -1 0 465.922 4.830 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC ZINC000408779134 570040942 /nfs/dbraw/zinc/04/09/42/570040942.db2.gz AFLKEQMMYNTHPW-NTEUORMPSA-N -1 0 480.826 4.599 40 30 JJEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1Cl ZINC000408801563 570045821 /nfs/dbraw/zinc/04/58/21/570045821.db2.gz VUPMLTWDJOJNJJ-PXLXIMEGSA-N -1 0 486.911 4.597 40 30 JJEBRM C#CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000408827135 570052554 /nfs/dbraw/zinc/05/25/54/570052554.db2.gz UQPFZWIKDGYAKC-ZROIWOOFSA-N -1 0 483.229 4.691 40 30 JJEBRM C=CCOc1cc(OC)ccc1/C=C1/C(=O)[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000408834214 570053050 /nfs/dbraw/zinc/05/30/50/570053050.db2.gz URCIAKYBYKCPDB-DHDCSXOGSA-N -1 0 480.826 4.599 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC ZINC000408845652 570054404 /nfs/dbraw/zinc/05/44/04/570054404.db2.gz KZVMWPOWBQHLLX-NTCAYCPXSA-N -1 0 461.370 4.952 40 30 JJEBRM O=C([O-])[C@]1(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C1(F)F ZINC000245204834 570054659 /nfs/dbraw/zinc/05/46/59/570054659.db2.gz HTPSTCZKHQKOES-JJYYJPOSSA-N -1 0 488.093 4.670 40 30 JJEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1Br ZINC000408896066 570067201 /nfs/dbraw/zinc/06/72/01/570067201.db2.gz GNEZWGWALZLPFY-RGEXLXHISA-N -1 0 499.361 4.859 40 30 JJEBRM CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408913991 570074287 /nfs/dbraw/zinc/07/42/87/570074287.db2.gz WTMDQXNOYUWBND-GATIEOLUSA-N -1 0 470.869 4.765 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408929463 570079411 /nfs/dbraw/zinc/07/94/11/570079411.db2.gz JUNJAQLSONORAF-DAZATKBVSA-N -1 0 460.939 4.548 40 30 JJEBRM Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408949923 570083966 /nfs/dbraw/zinc/08/39/66/570083966.db2.gz SVRCTRZPINSEFY-WGARJPEWSA-N -1 0 481.961 4.911 40 30 JJEBRM CN1C(=O)/C(=C/c2cc(Br)c(Br)o2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408952992 570084464 /nfs/dbraw/zinc/08/44/64/570084464.db2.gz NQTGELFGWWMCLY-HCYZPJOLSA-N -1 0 486.141 4.737 40 30 JJEBRM COc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccc(C(=O)[O-])cc4)N(C)C3=O)o2)c([N+](=O)[O-])c1 ZINC000409051491 570110066 /nfs/dbraw/zinc/11/00/66/570110066.db2.gz CVGPRQBNJPQHQZ-PEOCZFDFSA-N -1 0 479.470 4.795 40 30 JJEBRM CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O ZINC000409052234 570110303 /nfs/dbraw/zinc/11/03/03/570110303.db2.gz GVZHXUFNJIGCFM-YBEGLDIGSA-N -1 0 478.353 4.869 40 30 JJEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000409064636 570115963 /nfs/dbraw/zinc/11/59/63/570115963.db2.gz DSGHQAIPYFFWBK-GZTJUZNOSA-N -1 0 487.339 4.962 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000409070108 570117945 /nfs/dbraw/zinc/11/79/45/570117945.db2.gz XNRMZDXFYNOVKE-HZHRSRAPSA-N -1 0 486.499 4.808 40 30 JJEBRM COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCC(=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409070957 570118206 /nfs/dbraw/zinc/11/82/06/570118206.db2.gz HPJRTKIUIQOYAF-UHFFFAOYSA-N -1 0 495.616 4.872 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1OCC ZINC000409072126 570118648 /nfs/dbraw/zinc/11/86/48/570118648.db2.gz IIKDGCXYKLPCGM-XDHOZWIPSA-N -1 0 468.937 4.841 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409074255 570119415 /nfs/dbraw/zinc/11/94/15/570119415.db2.gz PNSJGZOLUUZIPZ-BUVRLJJBSA-N -1 0 498.535 4.683 40 30 JJEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 ZINC000409078338 570120750 /nfs/dbraw/zinc/12/07/50/570120750.db2.gz HKXFRLGMKOZLBJ-QDCCHXAWSA-N -1 0 460.559 4.891 40 30 JJEBRM CC1=NOC(=O)/C1=C\c1cc(Br)c(OCc2ccc(C(=O)[O-])cc2)c(Br)c1 ZINC000409085973 570123162 /nfs/dbraw/zinc/12/31/62/570123162.db2.gz UDHSNZSYQNFESW-NSIKDUERSA-N -1 0 495.123 4.805 40 30 JJEBRM Cc1cc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])ccc1I ZINC000409099031 570127785 /nfs/dbraw/zinc/12/77/85/570127785.db2.gz RQYJQDXDWQPNEI-IDUWFGFVSA-N -1 0 461.053 4.727 40 30 JJEBRM COC(=O)c1cccc(/N=C/c2cc(Br)cc(I)c2[O-])c1C ZINC000409109198 570131461 /nfs/dbraw/zinc/13/14/61/570131461.db2.gz ZKMKLOWTCSHLHK-UFWORHAWSA-N -1 0 474.092 4.605 40 30 JJEBRM C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000409126056 570137944 /nfs/dbraw/zinc/13/79/44/570137944.db2.gz GSFDFIBINZUQMH-YBFXNURJSA-N -1 0 473.934 4.777 40 30 JJEBRM CCOc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1 ZINC000409204916 570166917 /nfs/dbraw/zinc/16/69/17/570166917.db2.gz DHJWYPHTKNRSDG-WMZJFQQLSA-N -1 0 456.285 4.678 40 30 JJEBRM N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1 ZINC000409243037 570182839 /nfs/dbraw/zinc/18/28/39/570182839.db2.gz URSUTCCVPDVNBF-WOJGMQOQSA-N -1 0 467.428 4.668 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OCC)c1OC ZINC000409247792 570184841 /nfs/dbraw/zinc/18/48/41/570184841.db2.gz NXEJDFZYXCNUAN-KGENOOAVSA-N -1 0 464.587 4.777 40 30 JJEBRM C[C@H](Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1)C(=O)[O-] ZINC000409276380 570189908 /nfs/dbraw/zinc/18/99/08/570189908.db2.gz QIYAWFIOYYIWPF-INIZCTEOSA-N -1 0 453.454 4.544 40 30 JJEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000408535385 570189931 /nfs/dbraw/zinc/18/99/31/570189931.db2.gz NWRKZSLYNBONOC-GFCCVEGCSA-N -1 0 488.647 4.723 40 30 JJEBRM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409281719 570191419 /nfs/dbraw/zinc/19/14/19/570191419.db2.gz LNJRJEKDXAOUJP-UHFFFAOYSA-N -1 0 454.364 4.578 40 30 JJEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@H](C)C(=O)[O-] ZINC000409292412 570194325 /nfs/dbraw/zinc/19/43/25/570194325.db2.gz GSRUPXVTLRWVAD-GFCCVEGCSA-N -1 0 492.757 4.670 40 30 JJEBRM COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1O[C@H](C)C(=O)[O-] ZINC000409292653 570194427 /nfs/dbraw/zinc/19/44/27/570194427.db2.gz FKXCQUJZEJUOGA-MRXNPFEDSA-N -1 0 483.480 4.552 40 30 JJEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)[O-])c(Cl)c1 ZINC000409294605 570194961 /nfs/dbraw/zinc/19/49/61/570194961.db2.gz MTJPIAXVUZRGGX-LBPRGKRZSA-N -1 0 492.757 4.670 40 30 JJEBRM Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000409302326 570197134 /nfs/dbraw/zinc/19/71/34/570197134.db2.gz DEZHVTBVWYKYSB-UHFFFAOYSA-N -1 0 493.361 4.764 40 30 JJEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1[O-] ZINC000409308963 570198800 /nfs/dbraw/zinc/19/88/00/570198800.db2.gz ZUQMASMZFBFIRH-UHFFFAOYSA-N -1 0 484.390 4.587 40 30 JJEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000409309694 570198890 /nfs/dbraw/zinc/19/88/90/570198890.db2.gz LENHBBMZJKRKMJ-UHFFFAOYSA-N -1 0 492.757 4.501 40 30 JJEBRM C[C@@H](Oc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c1)C(=O)[O-] ZINC000409317484 570200544 /nfs/dbraw/zinc/20/05/44/570200544.db2.gz UIPQIXGGLOZBKY-OAHLLOKOSA-N -1 0 498.377 4.941 40 30 JJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Br)c1O ZINC000059136365 195391615 /nfs/dbraw/zinc/39/16/15/195391615.db2.gz YSIKVDPKLKNONC-UKTHLTGXSA-N -1 0 461.312 4.694 40 30 JJEBRM C#CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136411 195391701 /nfs/dbraw/zinc/39/17/01/195391701.db2.gz GJFXMVPCZWIIHI-NBVRZTHBSA-N -1 0 464.518 4.637 40 30 JJEBRM C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C1=O ZINC000015012939 518264882 /nfs/dbraw/zinc/26/48/82/518264882.db2.gz GNSYHJROJIWIFV-UNOMPAQXSA-N -1 0 471.918 4.685 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000033560425 521514228 /nfs/dbraw/zinc/51/42/28/521514228.db2.gz VKQLAWHODJYJHR-DBOFRQRBSA-N -1 0 491.363 4.788 40 30 JJEBRM COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c([O-])c(Br)c3)S2)cc1 ZINC000009323810 523465897 /nfs/dbraw/zinc/46/58/97/523465897.db2.gz LRSJYZRCUNHADB-RIYZIHGNSA-N -1 0 484.169 4.817 40 30 JJEBRM Cc1cc(N=NCc2ccc(O)cc2)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000008444950 554594359 /nfs/dbraw/zinc/59/43/59/554594359.db2.gz DGSHFZKFTZYUCN-ZVBGSRNCSA-N -1 0 478.144 4.834 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000008762592 554662340 /nfs/dbraw/zinc/66/23/40/554662340.db2.gz KHHCHMMZQMHIEE-UFCFVLQXSA-N -1 0 494.632 4.625 40 30 JJEBRM C[C@@H](Oc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)NC2=O)cc1)C(=O)[O-] ZINC000015229911 555889255 /nfs/dbraw/zinc/88/92/55/555889255.db2.gz XOEISGJBBXYOIW-NUEDXCKTSA-N -1 0 481.755 4.846 40 30 JJEBRM COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])cc1OC ZINC000012529138 555998517 /nfs/dbraw/zinc/99/85/17/555998517.db2.gz NZWCWMVTVNFFQF-YDZHTSKRSA-N -1 0 490.925 4.512 40 30 JJEBRM CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CCN(CCc3ccccc3)CC2)[C@H]1c1ccccc1 ZINC000023352600 556048224 /nfs/dbraw/zinc/04/82/24/556048224.db2.gz HWMIFMCZYWDOFK-GDLZYMKVSA-N -1 0 479.628 4.774 40 30 JJEBRM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3c4ccccc4nc4ccccc34)cc2)nn1 ZINC000017130867 556221279 /nfs/dbraw/zinc/22/12/79/556221279.db2.gz OEZTYNIIJBNRDF-WGOQTCKBSA-N -1 0 469.526 4.738 40 30 JJEBRM O=C([O-])c1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCC3)n2)o1 ZINC000030295620 556364911 /nfs/dbraw/zinc/36/49/11/556364911.db2.gz LRLKPZZPMXLAIR-QQXSKIMKSA-N -1 0 469.505 4.620 40 30 JJEBRM O=C([O-])COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 ZINC000032193865 556433458 /nfs/dbraw/zinc/43/34/58/556433458.db2.gz UMJLQKPOLJMNIH-LQLRGMOSSA-N -1 0 458.539 4.997 40 30 JJEBRM CCOC(=O)c1cc(-c2ccc(C=Cc3[n-]c(=O)c(C#N)c(COC)c3[N+](=O)[O-])o2)ccc1Cl ZINC000033671161 569630438 /nfs/dbraw/zinc/63/04/38/569630438.db2.gz CRCYLEAKTVMIEY-VMPITWQZSA-N -1 0 483.864 4.974 40 30 JJEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)c1[N+](=O)[O-] ZINC000033757422 569633741 /nfs/dbraw/zinc/63/37/41/569633741.db2.gz TVAKKKNKOAUTCU-GQCTYLIASA-N -1 0 450.407 4.669 40 30 JJEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1[N+](=O)[O-] ZINC000033879490 569636912 /nfs/dbraw/zinc/63/69/12/569636912.db2.gz FVQZBCRKQFSTPO-ZZXKWVIFSA-N -1 0 456.798 4.705 40 30 JJEBRM Cc1cc(C)c(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)[O-])c3)C(=O)c3ccccc32)c(C)c1 ZINC000102629365 569814686 /nfs/dbraw/zinc/81/46/86/569814686.db2.gz ILBGHBFZQUQAOF-SLMZUGIISA-N -1 0 474.538 4.680 40 30 JJEBRM O=C([O-])[C@]1(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C1(F)F ZINC000103664667 569836901 /nfs/dbraw/zinc/83/69/01/569836901.db2.gz HTPSTCZKHQKOES-FLRLBIABSA-N -1 0 488.093 4.670 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000118918572 569863402 /nfs/dbraw/zinc/86/34/02/569863402.db2.gz KHHCHMMZQMHIEE-NDXHDSCQSA-N -1 0 494.632 4.625 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccc(C(=O)[O-])cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000118918618 569863445 /nfs/dbraw/zinc/86/34/45/569863445.db2.gz HMGVYGVXOSDALV-VXHPYDFKSA-N -1 0 494.632 4.697 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc1Br ZINC000408632209 569983618 /nfs/dbraw/zinc/98/36/18/569983618.db2.gz ORYLLZFZKITLLG-GHXNOFRVSA-N -1 0 476.146 4.686 40 30 JJEBRM C=CCOc1cccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])c1 ZINC000408632436 569983764 /nfs/dbraw/zinc/98/37/64/569983764.db2.gz IVTZCHGDWFNVKF-MTJSOVHGSA-N -1 0 467.547 4.765 40 30 JJEBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCC#N)c(OC)c2)C(=O)[O-])o1 ZINC000408633088 569984349 /nfs/dbraw/zinc/98/43/49/569984349.db2.gz LKQBNEMHJKFFTB-ZDLGFXPLSA-N -1 0 473.894 4.527 40 30 JJEBRM C=CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc1OCC ZINC000408633513 569984535 /nfs/dbraw/zinc/98/45/35/569984535.db2.gz NSRJDIPDBUEGHX-NHDPSOOVSA-N -1 0 483.546 4.670 40 30 JJEBRM C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc1OC ZINC000408634000 569984918 /nfs/dbraw/zinc/98/49/18/569984918.db2.gz QVNFGRBOEKVJMJ-ODLFYWEKSA-N -1 0 472.906 4.637 40 30 JJEBRM C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)[O-])cc1 ZINC000408634534 569985130 /nfs/dbraw/zinc/98/51/30/569985130.db2.gz VXCSMROONHHEBX-MTJSOVHGSA-N -1 0 467.547 4.765 40 30 JJEBRM N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(C2CCCC2)C1=O ZINC000408693935 570016493 /nfs/dbraw/zinc/01/64/93/570016493.db2.gz CGOMIOJNFNHHHL-BUVRLJJBSA-N -1 0 465.509 4.695 40 30 JJEBRM C=CCn1c(C)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 ZINC000408763574 570037443 /nfs/dbraw/zinc/03/74/43/570037443.db2.gz GDNZEYQQDCNGIL-CPNJWEJPSA-N -1 0 478.346 4.873 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000408781306 570041695 /nfs/dbraw/zinc/04/16/95/570041695.db2.gz BYKUPONKXVVWIR-LFVJCYFKSA-N -1 0 497.507 4.877 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC ZINC000408781859 570041848 /nfs/dbraw/zinc/04/18/48/570041848.db2.gz FJWVNIVQDKZDGU-WOJGMQOQSA-N -1 0 499.361 4.696 40 30 JJEBRM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)o1 ZINC000408799124 570044941 /nfs/dbraw/zinc/04/49/41/570044941.db2.gz YDDVTNKVJZEKPM-VNSYZNKPSA-N -1 0 479.470 4.795 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1Br ZINC000408809639 570048787 /nfs/dbraw/zinc/04/87/87/570048787.db2.gz OMTNKOMOBPATJL-GXDHUFHOSA-N -1 0 475.726 4.642 40 30 JJEBRM C=CCOc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000408834880 570053054 /nfs/dbraw/zinc/05/30/54/570053054.db2.gz WBLOAUZNRJPKEO-UVTDQMKNSA-N -1 0 450.800 4.590 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)ccc1OCC(=O)[O-] ZINC000408911281 570072797 /nfs/dbraw/zinc/07/27/97/570072797.db2.gz MRMXBKLJVNPYHE-XHFTXJRRSA-N -1 0 454.548 4.789 40 30 JJEBRM COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1O ZINC000408916933 570075636 /nfs/dbraw/zinc/07/56/36/570075636.db2.gz IZCLPTPCMSVZFO-AMQQTSRNSA-N -1 0 460.511 4.903 40 30 JJEBRM CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000408962910 570086600 /nfs/dbraw/zinc/08/66/00/570086600.db2.gz VYWOFAUCPNDCTJ-RIYZIHGNSA-N -1 0 454.291 4.898 40 30 JJEBRM COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)ccc1OCC(=O)[O-] ZINC000408987596 570092980 /nfs/dbraw/zinc/09/29/80/570092980.db2.gz QOMHWGVMQOYBKH-RWPZCVJISA-N -1 0 478.570 4.780 40 30 JJEBRM C=CCOc1c(CC=C)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000408990960 570094107 /nfs/dbraw/zinc/09/41/07/570094107.db2.gz PEUQMKBFMVJCQM-UNOMPAQXSA-N -1 0 466.921 4.617 40 30 JJEBRM COc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OCC(=O)[O-] ZINC000408991443 570094144 /nfs/dbraw/zinc/09/41/44/570094144.db2.gz XJERCXLPEPNJIL-VULFUBBASA-N -1 0 470.591 4.912 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCCC ZINC000409063356 570115393 /nfs/dbraw/zinc/11/53/93/570115393.db2.gz AIINWELZDWXAKH-XDHOZWIPSA-N -1 0 454.910 4.532 40 30 JJEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC ZINC000409066571 570116627 /nfs/dbraw/zinc/11/66/27/570116627.db2.gz BYABWKVZWILGEW-QGOAFFKASA-N -1 0 466.921 4.617 40 30 JJEBRM CCCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OCC ZINC000409067631 570117016 /nfs/dbraw/zinc/11/70/16/570117016.db2.gz GRAHIOKYVUKCMC-UHFFFAOYSA-N -1 0 467.562 4.762 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OCCC ZINC000409069882 570117779 /nfs/dbraw/zinc/11/77/79/570117779.db2.gz BBBSLICLGHPCNE-XDHOZWIPSA-N -1 0 468.937 4.841 40 30 JJEBRM [O-]c1c(I)cc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409094009 570125839 /nfs/dbraw/zinc/12/58/39/570125839.db2.gz CNKHOVQGNDHOMG-SDPNRITHSA-N -1 0 486.029 4.619 40 30 JJEBRM CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cn(CC(=O)[O-])c3ccccc23)C1=O ZINC000409148040 570147889 /nfs/dbraw/zinc/14/78/89/570147889.db2.gz OGPDBEVMLXNMLE-BKUYFWCQSA-N -1 0 492.553 4.668 40 30 JJEBRM Cc1nnc(SC(=Cc2cc(Br)ccc2OCc2ccccc2C#N)C(=O)[O-])[nH]1 ZINC000409195880 570163402 /nfs/dbraw/zinc/16/34/02/570163402.db2.gz WXGZHAISXPJKOU-NVMNQCDNSA-N -1 0 471.336 4.544 40 30 JJEBRM COc1cccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409236118 570179768 /nfs/dbraw/zinc/17/97/68/570179768.db2.gz RDHHPSOQAAELCP-QNKACBJSSA-N -1 0 467.330 4.746 40 30 JJEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000408535387 570189976 /nfs/dbraw/zinc/18/99/76/570189976.db2.gz NWRKZSLYNBONOC-LBPRGKRZSA-N -1 0 488.647 4.723 40 30 JJEBRM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1[O-] ZINC000409284269 570192036 /nfs/dbraw/zinc/19/20/36/570192036.db2.gz TTXAFGOMSUMSCM-UHFFFAOYSA-N -1 0 471.311 4.703 40 30 JJEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)cc([N+](=O)[O-])c1[O-] ZINC000409287105 570192892 /nfs/dbraw/zinc/19/28/92/570192892.db2.gz YOGOHHVHHJMRHS-UHFFFAOYSA-N -1 0 490.859 4.968 40 30 JJEBRM C=CCc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(OC)c1OCC(=O)[O-] ZINC000409289825 570193672 /nfs/dbraw/zinc/19/36/72/570193672.db2.gz IJWZYGLODLKEBM-UHFFFAOYSA-N -1 0 475.545 4.527 40 30 JJEBRM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409291719 570194147 /nfs/dbraw/zinc/19/41/47/570194147.db2.gz YIMXKVPUUGHZTA-UHFFFAOYSA-N -1 0 460.833 4.959 40 30 JJEBRM CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCC(C(=O)[O-])(c4ccccc4)CC3)sc2C1 ZINC000408549354 570194544 /nfs/dbraw/zinc/19/45/44/570194544.db2.gz YALPEUQGEPINQK-LJQANCHMSA-N -1 0 479.646 4.828 40 30 JJEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)C(=O)[O-])c2ccccc12 ZINC000409313141 570199553 /nfs/dbraw/zinc/19/95/53/570199553.db2.gz HQBGLCVTHBUVCS-OAHLLOKOSA-N -1 0 495.377 4.902 40 30 JJEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000409315644 570200076 /nfs/dbraw/zinc/20/00/76/570200076.db2.gz KBTJVRMNCXGCCF-UHFFFAOYSA-N -1 0 480.318 4.952 40 30 JJEBRM C[C@H](Oc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409320674 570201090 /nfs/dbraw/zinc/20/10/90/570201090.db2.gz DSRNYVWHNNNYCC-HNNXBMFYSA-N -1 0 498.377 4.941 40 30 JJEBRM C[C@@H](Oc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409320677 570201099 /nfs/dbraw/zinc/20/10/99/570201099.db2.gz DSRNYVWHNNNYCC-OAHLLOKOSA-N -1 0 498.377 4.941 40 30 JJEBRM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000012661180 195081026 /nfs/dbraw/zinc/08/10/26/195081026.db2.gz PGVFNGOKIOIAPY-NYWPCUTJSA-N -1 0 484.637 4.603 40 30 JJEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000059135160 195389661 /nfs/dbraw/zinc/38/96/61/195389661.db2.gz QVKPCJHVYRYTKZ-RIYZIHGNSA-N -1 0 477.673 4.760 40 30 JJEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059135761 195390568 /nfs/dbraw/zinc/39/05/68/195390568.db2.gz MTFTWPMSRHZEGA-JLHYYAGUSA-N -1 0 461.312 4.825 40 30 JJEBRM C=CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059135737 195390766 /nfs/dbraw/zinc/39/07/66/195390766.db2.gz HJGHLHJYGRYIQM-UKTHLTGXSA-N -1 0 491.338 4.833 40 30 JJEBRM C=CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000059198266 195394908 /nfs/dbraw/zinc/39/49/08/195394908.db2.gz JZRTWJIQJPYDHL-CPNJWEJPSA-N -1 0 497.345 4.622 40 30 JJEBRM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000059410187 195399020 /nfs/dbraw/zinc/39/90/20/195399020.db2.gz PGVFNGOKIOIAPY-UJLQWCFMSA-N -1 0 484.637 4.603 40 30 JJEBRM C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000016804902 519149795 /nfs/dbraw/zinc/14/97/95/519149795.db2.gz OTTIGQSEBXYLFQ-PNHLSOANSA-N -1 0 477.615 4.843 40 30 JJEBRM CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OCC(=O)[O-] ZINC000009197560 520639693 /nfs/dbraw/zinc/63/96/93/520639693.db2.gz XJHLDYLSSJHCLP-GZIVZEMBSA-N -1 0 476.154 4.742 40 30 JJEBRM CCOc1cc(N(CC)CC)ccc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000035657050 520747930 /nfs/dbraw/zinc/74/79/30/520747930.db2.gz XNLBHSCPTMBUPL-YCBMQGOFSA-N -1 0 453.564 4.864 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)[O-])S/C1=N\c1ccc(F)cc1 ZINC000012349984 521515131 /nfs/dbraw/zinc/51/51/31/521515131.db2.gz SZEKGBLDBRIBPV-HBAVDNSESA-N -1 0 479.327 4.676 40 30 JJEBRM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccccc2Cl)cc1OC ZINC000013425487 523550014 /nfs/dbraw/zinc/55/00/14/523550014.db2.gz GAHIDKYCKKXWFW-QFIPXVFZSA-N -1 0 487.936 4.581 40 30 JJEBRM Cc1cccn2c(=O)c(C=NNc3ccc(C(=O)[O-])cc3)c(Sc3nc4ccccc4s3)nc12 ZINC000013304887 525457246 /nfs/dbraw/zinc/45/72/46/525457246.db2.gz AYYUOJUTSINRMZ-DHRITJCHSA-N -1 0 487.566 4.908 40 30 JJEBRM O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000016449137 527043717 /nfs/dbraw/zinc/04/37/17/527043717.db2.gz FXMDSAFVHCXIJG-AWNIVKPZSA-N -1 0 454.689 4.608 40 30 JJEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1[O-] ZINC000016384585 527328051 /nfs/dbraw/zinc/32/80/51/527328051.db2.gz OCODUMNTXXBSCK-AUEPDCJTSA-N -1 0 474.233 4.669 40 30 JJEBRM COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(C(=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000008396223 554571009 /nfs/dbraw/zinc/57/10/09/554571009.db2.gz JHHWJJXNWWTUFY-UHFFFAOYSA-N -1 0 481.589 4.725 40 30 JJEBRM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000013425484 555399658 /nfs/dbraw/zinc/39/96/58/555399658.db2.gz WCZPLCUXTAOLLY-JOCHJYFZSA-N -1 0 487.936 4.581 40 30 JJEBRM C=C1[C@@H](C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)C(C)=NN1c1ccccc1 ZINC000032109631 556419846 /nfs/dbraw/zinc/41/98/46/556419846.db2.gz HUPSWNRAMWTQJI-LPGQDOADSA-N -1 0 481.375 4.990 40 30 JJEBRM CCCCCCCC/C=C\CCCCCCCC(=O)NCCO[P@@](=O)([O-])OC[C@@H](O)CO ZINC000060153363 569608549 /nfs/dbraw/zinc/60/85/49/569608549.db2.gz VBNXVCGZJCGEKO-DYYZXQNHSA-N -1 0 479.595 4.627 40 30 in-vitro JJEBRM CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656680 569705935 /nfs/dbraw/zinc/70/59/35/569705935.db2.gz VDNWWLKCBGKSLI-SLHJDRLVSA-N -1 0 461.337 4.780 40 30 JJEBRM Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cc(Br)ccc2OCC(=O)[O-])S1 ZINC000096835981 569743384 /nfs/dbraw/zinc/74/33/84/569743384.db2.gz IEWBMMMPMJZBRQ-LZYBPNLTSA-N -1 0 481.755 4.766 40 30 JJEBRM C/C(=N\N=C1/C(=O)Nc2cc(Cl)ccc21)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100370311 569758321 /nfs/dbraw/zinc/75/83/21/569758321.db2.gz MFXRPTJYGAFHJO-CCVNUDIWSA-N -1 0 456.889 4.515 40 30 JJEBRM O=C([O-])c1ccc(Cl)cc1NC=C(C(=O)c1ccc(F)c(F)c1)c1nnnn1-c1ccccc1 ZINC000101000943 569778825 /nfs/dbraw/zinc/77/88/25/569778825.db2.gz DHFCUBLSNKYNBP-SFQUDFHCSA-N -1 0 481.846 4.628 40 30 JJEBRM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc([N+](=O)[O-])c1C ZINC000101474783 569798967 /nfs/dbraw/zinc/79/89/67/569798967.db2.gz ZUZQAFHREUPEMD-MOHJPFBDSA-N -1 0 454.899 4.871 40 30 JJEBRM CCN1C(=O)C(=CNc2ccccc2)S/C1=N\[N-]c1ncc(CC(=O)Nc2ccccc2C)s1 ZINC000103942402 569839529 /nfs/dbraw/zinc/83/95/29/569839529.db2.gz ORHBTWLKIAHHFT-CKRDVEGKSA-N -1 0 492.630 4.864 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)[O-])cc5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000118918617 569863444 /nfs/dbraw/zinc/86/34/44/569863444.db2.gz HMGVYGVXOSDALV-BUVTYXRYSA-N -1 0 494.632 4.697 40 30 JJEBRM CCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccccc2C#N)C(=O)[O-])n[nH]1 ZINC000408632821 569984049 /nfs/dbraw/zinc/98/40/49/569984049.db2.gz TWTWQVYSZDRZEF-ZDLGFXPLSA-N -1 0 485.363 4.798 40 30 JJEBRM C#CCOc1ccc2ccccc2c1C=C(Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)[O-] ZINC000408634022 569984936 /nfs/dbraw/zinc/98/49/36/569984936.db2.gz RBVMTAYURREIMQ-HAHDFKILSA-N -1 0 487.537 4.872 40 30 JJEBRM Cc1cc(-c2ccc(C=NNc3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)ccc1[N+](=O)[O-] ZINC000408728208 570028504 /nfs/dbraw/zinc/02/85/04/570028504.db2.gz WRMLGTNQGXQLKP-WGOQTCKBSA-N -1 0 484.520 4.560 40 30 JJEBRM [O-]c1c(Br)cc(C=NNc2ccc3ccccc3n2)cc1I ZINC000408738460 570031203 /nfs/dbraw/zinc/03/12/03/570031203.db2.gz XSWKXMSQLWXGQE-DJKKODMXSA-N -1 0 468.092 4.754 40 30 JJEBRM COc1cc([N+](=O)[O-])cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1[O-] ZINC000408766419 570037975 /nfs/dbraw/zinc/03/79/75/570037975.db2.gz QHIMOJZEWHVQHZ-CHHVJCJISA-N -1 0 478.324 4.580 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC ZINC000408771384 570038993 /nfs/dbraw/zinc/03/89/93/570038993.db2.gz GBSHMRWFNFAZSE-MHWRWJLKSA-N -1 0 475.726 4.506 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC ZINC000408772181 570039202 /nfs/dbraw/zinc/03/92/02/570039202.db2.gz DWWZGLGNFKXWRR-GZTJUZNOSA-N -1 0 489.753 4.896 40 30 JJEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000408782142 570041902 /nfs/dbraw/zinc/04/19/02/570041902.db2.gz WECVJHLJGFDNEP-HZHRSRAPSA-N -1 0 475.932 4.979 40 30 JJEBRM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Cl)c1OCC#N ZINC000408787703 570043545 /nfs/dbraw/zinc/04/35/45/570043545.db2.gz FBXDKAASRDBIPL-FFWUMEPTSA-N -1 0 471.922 4.573 40 30 JJEBRM CN1C(=O)/C(=C/c2cc(Cl)c(OCC#N)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408789008 570043652 /nfs/dbraw/zinc/04/36/52/570043652.db2.gz HBMQWJMJVFVJIS-XDUDMTAMSA-N -1 0 462.314 4.828 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCC ZINC000408805201 570047195 /nfs/dbraw/zinc/04/71/95/570047195.db2.gz JMMNTIYEVMWISF-XNTDXEJSSA-N -1 0 461.301 4.623 40 30 JJEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408808399 570048304 /nfs/dbraw/zinc/04/83/04/570048304.db2.gz GEUJZZYKGXDFIW-MHWRWJLKSA-N -1 0 491.794 4.807 40 30 JJEBRM COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000408813214 570049642 /nfs/dbraw/zinc/04/96/42/570049642.db2.gz OSURYGDONLAXDY-LIMNOBDPSA-N -1 0 485.780 4.665 40 30 JJEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000408852585 570055916 /nfs/dbraw/zinc/05/59/16/570055916.db2.gz LNRLZXMXAUTHBM-PXLXIMEGSA-N -1 0 460.530 4.662 40 30 JJEBRM Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)S1 ZINC000408857573 570056806 /nfs/dbraw/zinc/05/68/06/570056806.db2.gz KYYCUTCFKQRKHZ-APSNUPSMSA-N -1 0 481.755 4.766 40 30 JJEBRM CCCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OCC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408909782 570072019 /nfs/dbraw/zinc/07/20/19/570072019.db2.gz DZFHBUGSXDTHDJ-MDIFQPDJSA-N -1 0 454.548 4.871 40 30 JJEBRM CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408913695 570074063 /nfs/dbraw/zinc/07/40/63/570074063.db2.gz RIFRLVJAHHCBEQ-CRPHETDWSA-N -1 0 454.548 4.870 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408929785 570079517 /nfs/dbraw/zinc/07/95/17/570079517.db2.gz ODHFBJFVMCTSMM-DAZATKBVSA-N -1 0 460.939 4.548 40 30 JJEBRM CCN(CC)c1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c(OC)c1 ZINC000408931614 570080253 /nfs/dbraw/zinc/08/02/53/570080253.db2.gz NXTWOSKCOKEPNY-KPWFMKORSA-N -1 0 453.564 4.782 40 30 JJEBRM CCOc1c(Cl)cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1OC ZINC000408933023 570080701 /nfs/dbraw/zinc/08/07/01/570080701.db2.gz GSAFGRZLEILODL-WRLHCUQGSA-N -1 0 460.939 4.988 40 30 JJEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Br)c3)S2)cc1 ZINC000408960556 570085602 /nfs/dbraw/zinc/08/56/02/570085602.db2.gz GUSYFQRPMKBONT-OVCLIPMQSA-N -1 0 481.755 4.766 40 30 JJEBRM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000408990352 570093822 /nfs/dbraw/zinc/09/38/22/570093822.db2.gz XDCHOTVLHWZINR-IWIPYMOSSA-N -1 0 495.535 4.765 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1CC=C ZINC000408992886 570094586 /nfs/dbraw/zinc/09/45/86/570094586.db2.gz UWXQJHPVIBOZHU-ZHZULCJRSA-N -1 0 495.373 4.971 40 30 JJEBRM CCCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccccc1 ZINC000409016647 570101280 /nfs/dbraw/zinc/10/12/80/570101280.db2.gz VFJWCXJARKXQFI-GTHYZECWSA-N -1 0 454.548 4.951 40 30 JJEBRM N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Cl)cc4Cl)C3=O)o2)cc1 ZINC000409022058 570103244 /nfs/dbraw/zinc/10/32/44/570103244.db2.gz ILNSKDXMENXLKQ-MHWRWJLKSA-N -1 0 452.253 4.791 40 30 JJEBRM Cc1ccc(C2N=NC(=S)N2N=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000253617018 570105143 /nfs/dbraw/zinc/10/51/43/570105143.db2.gz XMZOCJBWSVTTFN-UHFFFAOYSA-N -1 0 468.174 4.655 40 30 JJEBRM COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409029509 570105611 /nfs/dbraw/zinc/10/56/11/570105611.db2.gz ALWVFPDTBMMMFB-UHFFFAOYSA-N -1 0 468.550 4.632 40 30 JJEBRM COc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000409033260 570106114 /nfs/dbraw/zinc/10/61/14/570106114.db2.gz KLZHPWVMBSKFCI-UHFFFAOYSA-N -1 0 474.513 4.923 40 30 JJEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000409046101 570108659 /nfs/dbraw/zinc/10/86/59/570108659.db2.gz INENKFTVPQUTAC-OQLLNIDSSA-N -1 0 451.693 4.878 40 30 JJEBRM CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000409065563 570116230 /nfs/dbraw/zinc/11/62/30/570116230.db2.gz HOTSUSCYBKRSBG-UHFFFAOYSA-N -1 0 473.953 4.635 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OCC)c1O ZINC000409068348 570117314 /nfs/dbraw/zinc/11/73/14/570117314.db2.gz SFXBNVVCRQZAML-LFVJCYFKSA-N -1 0 498.535 4.765 40 30 JJEBRM C=CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl ZINC000409068597 570117423 /nfs/dbraw/zinc/11/74/23/570117423.db2.gz BEONDPKFUSUONA-UHFFFAOYSA-N -1 0 455.938 4.793 40 30 JJEBRM CCOC(=O)Cn1c(C)c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)c2ccccc21 ZINC000409069159 570117578 /nfs/dbraw/zinc/11/75/78/570117578.db2.gz LPAYFNJCOKWUJW-WAWHQBRESA-N -1 0 491.569 4.835 40 30 JJEBRM C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000409073977 570119368 /nfs/dbraw/zinc/11/93/68/570119368.db2.gz OPXLZBWRXRSZCY-UHFFFAOYSA-N -1 0 493.600 4.900 40 30 JJEBRM O=C([O-])COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Cl ZINC000409099199 570127702 /nfs/dbraw/zinc/12/77/02/570127702.db2.gz PQAZREMATACHHO-GEVRCRHISA-N -1 0 452.172 4.830 40 30 JJEBRM O=C([O-])c1cccc(-c2ccc(/C=C3\SC(=NC(=O)c4ccc(Cl)cc4)NC3=O)o2)c1 ZINC000409145984 570146911 /nfs/dbraw/zinc/14/69/11/570146911.db2.gz RLAPEYQZKZLXPP-WQRHYEAKSA-N -1 0 452.875 4.699 40 30 JJEBRM Cc1nnc(SC(=Cc2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)[O-])[nH]1 ZINC000409190061 570161655 /nfs/dbraw/zinc/16/16/55/570161655.db2.gz VLRAFZOXVCCOTL-NVMNQCDNSA-N -1 0 471.336 4.544 40 30 JJEBRM Cc1nnc(SC(=Cc2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)[O-])[nH]1 ZINC000409194577 570163063 /nfs/dbraw/zinc/16/30/63/570163063.db2.gz PGARTISGIWWCMB-NVMNQCDNSA-N -1 0 471.336 4.544 40 30 JJEBRM CCOc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1OCC(=O)[O-] ZINC000409211611 570170149 /nfs/dbraw/zinc/17/01/49/570170149.db2.gz NENOMOYJIZRHHX-UFFVCSGVSA-N -1 0 453.276 4.521 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409255349 570186741 /nfs/dbraw/zinc/18/67/41/570186741.db2.gz YXDILOIZGOSDEX-NWJIYFRJSA-N -1 0 491.363 4.545 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@@H](C)C(=O)[O-])c2ccccc12 ZINC000409279364 570190722 /nfs/dbraw/zinc/19/07/22/570190722.db2.gz HFGOMKOHHOEXBR-AWEZNQCLSA-N -1 0 481.350 4.512 40 30 JJEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(Br)c(Cl)c1 ZINC000408538024 570190914 /nfs/dbraw/zinc/19/09/14/570190914.db2.gz YNRFCOBFJZKPGL-LBPRGKRZSA-N -1 0 488.647 4.723 40 30 JJEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409281942 570191448 /nfs/dbraw/zinc/19/14/48/570191448.db2.gz FPDKWURZERSLPK-UHFFFAOYSA-N -1 0 479.718 4.606 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2cccc(C(=O)[O-])c2)cc1 ZINC000409284215 570192038 /nfs/dbraw/zinc/19/20/38/570192038.db2.gz ULUSZUKKHXWGTC-UHFFFAOYSA-N -1 0 492.329 4.627 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000409286629 570192748 /nfs/dbraw/zinc/19/27/48/570192748.db2.gz WROKASIJEQZYAR-UHFFFAOYSA-N -1 0 486.709 4.961 40 30 JJEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1[O-] ZINC000409291757 570194231 /nfs/dbraw/zinc/19/42/31/570194231.db2.gz YMXXSIZNXCYMQB-UHFFFAOYSA-N -1 0 498.417 4.977 40 30 JJEBRM O=C([O-])COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2cc(Cl)ccc2o1 ZINC000409297313 570195696 /nfs/dbraw/zinc/19/56/96/570195696.db2.gz WCZDPIAECJSFMT-UHFFFAOYSA-N -1 0 473.872 4.809 40 30 JJEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)[O-])c2ccccc12 ZINC000409300209 570196526 /nfs/dbraw/zinc/19/65/26/570196526.db2.gz VELBRBRILKTHOB-CQSZACIVSA-N -1 0 481.350 4.765 40 30 JJEBRM O=C([O-])Cn1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c2ccccc21 ZINC000409300420 570196539 /nfs/dbraw/zinc/19/65/39/570196539.db2.gz YXHQVJRETJQILC-UHFFFAOYSA-N -1 0 462.465 4.731 40 30 JJEBRM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409301230 570196805 /nfs/dbraw/zinc/19/68/05/570196805.db2.gz DGXMJZNNEJCBBT-UHFFFAOYSA-N -1 0 471.311 4.703 40 30 JJEBRM O=C([O-])COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c1 ZINC000409312117 570199242 /nfs/dbraw/zinc/19/92/42/570199242.db2.gz JMYDLVFXGBQDHO-UHFFFAOYSA-N -1 0 484.350 4.552 40 30 JJEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)[O-] ZINC000409331058 570204191 /nfs/dbraw/zinc/20/41/91/570204191.db2.gz DKGYDKNLURCTJT-GFCCVEGCSA-N -1 0 492.757 4.672 40 30 JJEBRM CC(N=Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000012649651 195075204 /nfs/dbraw/zinc/07/52/04/195075204.db2.gz DREZQYXDICCTGI-YDZHTSKRSA-N -1 0 488.909 4.614 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccccc2OC(C)C)c([N+](=O)[O-])c1 ZINC000012649409 195075288 /nfs/dbraw/zinc/07/52/88/195075288.db2.gz OBPUCGFHAPUITB-BUVRLJJBSA-N -1 0 484.534 4.637 40 30 JJEBRM CCOc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])cc1 ZINC000012652265 195076508 /nfs/dbraw/zinc/07/65/08/195076508.db2.gz WMGDNBFSNRTCFP-OEAKJJBVSA-N -1 0 474.926 4.894 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)[O-])cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000012660190 195080158 /nfs/dbraw/zinc/08/01/58/195080158.db2.gz HMGVYGVXOSDALV-NPTJNMHESA-N -1 0 494.632 4.697 40 30 JJEBRM N#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000059135155 195389747 /nfs/dbraw/zinc/38/97/47/195389747.db2.gz AXNFOJKTKGSHPM-NTUHNPAUSA-N -1 0 478.661 4.651 40 30 JJEBRM C#CCOc1cc(Br)c(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000059135506 195390300 /nfs/dbraw/zinc/39/03/00/195390300.db2.gz JRPRZDUJZHNTRN-MHWRWJLKSA-N -1 0 487.281 4.506 40 30 JJEBRM COc1ccc(Oc2ccc(NC=C3C(=O)[N-]C(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000016292805 524992272 /nfs/dbraw/zinc/99/22/72/524992272.db2.gz ZXSMMYSYMNQZDZ-XPUNOZPZSA-N -1 0 459.527 4.562 40 30 JJEBRM Cc1ccccc1C(=O)C(=CNc1cc(Cl)ccc1C(=O)[O-])c1nnnn1-c1ccccc1 ZINC000016362550 525042343 /nfs/dbraw/zinc/04/23/43/525042343.db2.gz QNJIYFQVWHDKQK-XSFVSMFZSA-N -1 0 459.893 4.658 40 30 JJEBRM Cc1cc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)ccc1Cl ZINC000011616121 525389253 /nfs/dbraw/zinc/38/92/53/525389253.db2.gz NHLJZXOZQNXVHU-SZXQPVLSSA-N -1 0 480.929 4.717 40 30 JJEBRM O=C1/C(=C/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000008819059 554703515 /nfs/dbraw/zinc/70/35/15/554703515.db2.gz LCWHIALVFMGZIQ-FFUSGOHISA-N -1 0 490.906 4.567 40 30 JJEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000014132781 555700202 /nfs/dbraw/zinc/70/02/02/555700202.db2.gz HXTWOSQBVXPVJK-DEDYPNTBSA-N -1 0 484.581 4.881 40 30 JJEBRM C[C@H](Oc1ccc(/C=C2\S/C(=N\c3ccc(Br)c(Cl)c3)NC2=O)cc1)C(=O)[O-] ZINC000015229913 555889256 /nfs/dbraw/zinc/88/92/56/555889256.db2.gz XOEISGJBBXYOIW-SYEOYNTFSA-N -1 0 481.755 4.846 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000012529337 555998981 /nfs/dbraw/zinc/99/89/81/555998981.db2.gz DKXUZJVMOUMEBE-DHRITJCHSA-N -1 0 494.451 4.869 40 30 JJEBRM CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CCN(CCc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 ZINC000023352602 556048210 /nfs/dbraw/zinc/04/82/10/556048210.db2.gz NENJLVZBJBUVJM-LJAQVGFWSA-N -1 0 497.618 4.913 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012562705 556056851 /nfs/dbraw/zinc/05/68/51/556056851.db2.gz GVRRPZWYRBCYIB-LPYMAVHISA-N -1 0 460.899 4.504 40 30 JJEBRM Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2O)S1 ZINC000059459381 569604068 /nfs/dbraw/zinc/60/40/68/569604068.db2.gz FDLDGLSSLYYANJ-GHXNOFRVSA-N -1 0 484.169 4.823 40 30 JJEBRM Cc1cc(Br)ccc1/N=C1\NC(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)S1 ZINC000059678818 569607442 /nfs/dbraw/zinc/60/74/42/569607442.db2.gz ORCJKSIIXOGTCA-NJPLLEPOSA-N -1 0 461.337 4.501 40 30 JJEBRM Cc1cc(Br)ccc1/N=C1\NC(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])cc2)S1 ZINC000059678819 569607446 /nfs/dbraw/zinc/60/74/46/569607446.db2.gz ORCJKSIIXOGTCA-HJPCULJESA-N -1 0 461.337 4.501 40 30 JJEBRM CCN(CC)c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)c(OC)c1 ZINC000035656256 569705903 /nfs/dbraw/zinc/70/59/03/569705903.db2.gz YIJSUJGPCUTBEW-MDIFQPDJSA-N -1 0 453.564 4.864 40 30 JJEBRM CCN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656836 569705943 /nfs/dbraw/zinc/70/59/43/569705943.db2.gz IKPSTZFINHDJCC-ZSICUCBDSA-N -1 0 462.487 4.708 40 30 JJEBRM CCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656569 569705947 /nfs/dbraw/zinc/70/59/47/569705947.db2.gz RRGWHSYHCBRDHK-SLHJDRLVSA-N -1 0 461.337 4.780 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Br)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035657012 569705958 /nfs/dbraw/zinc/70/59/58/569705958.db2.gz LNSZEKBRUDTEHE-DBOFRQRBSA-N -1 0 491.363 4.788 40 30 JJEBRM CCN(CC)c1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)c(OC)c1 ZINC000035656979 569706002 /nfs/dbraw/zinc/70/60/02/569706002.db2.gz AZEBLNQXJUHBIN-MDIFQPDJSA-N -1 0 453.564 4.864 40 30 JJEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)[O-])C2=O)cc1OCC ZINC000101015242 569779438 /nfs/dbraw/zinc/77/94/38/569779438.db2.gz XGXPXLOXAJORRQ-RYYGCXQOSA-N -1 0 495.663 4.860 40 30 JJEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-] ZINC000038162394 569799538 /nfs/dbraw/zinc/79/95/38/569799538.db2.gz VMXRRYQHFAICLG-YAXRCOADSA-N -1 0 450.470 4.935 40 30 JJEBRM CCCCOC(=O)c1ccc(-c2ccc(/C=C/c3[n-]c(=O)c(C#N)c(COC)c3[N+](=O)[O-])o2)cc1 ZINC000108282689 569859411 /nfs/dbraw/zinc/85/94/11/569859411.db2.gz DHCHWHSGPFRILD-PKNBQFBNSA-N -1 0 477.473 4.688 40 30 JJEBRM CCCCc1ccc(/N=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)cc1 ZINC000139445782 569867354 /nfs/dbraw/zinc/86/73/54/569867354.db2.gz YAWAVFZJOXZHEO-WSDLNYQXSA-N -1 0 467.303 4.856 40 30 JJEBRM CCCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)c(OCC)c2)C(=O)[O-])n[nH]1 ZINC000408630566 569982364 /nfs/dbraw/zinc/98/23/64/569982364.db2.gz BVRRMRZTEBCJMZ-BKUYFWCQSA-N -1 0 464.547 4.824 40 30 JJEBRM C#CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])cc1OC ZINC000408631032 569982699 /nfs/dbraw/zinc/98/26/99/569982699.db2.gz BQUIHFUHGYPRRQ-ZHZULCJRSA-N -1 0 469.950 4.857 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000408769458 570038686 /nfs/dbraw/zinc/03/86/86/570038686.db2.gz VLRFSZTYUGDQIA-CXUHLZMHSA-N -1 0 489.753 4.951 40 30 JJEBRM COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc([N+](=O)[O-])c1[O-] ZINC000408776375 570040371 /nfs/dbraw/zinc/04/03/71/570040371.db2.gz NYUGLFQVMYAMSM-WGARJPEWSA-N -1 0 465.531 4.930 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408782525 570042110 /nfs/dbraw/zinc/04/21/10/570042110.db2.gz HTHAQPXDWNYGEC-LFVJCYFKSA-N -1 0 497.507 4.877 40 30 JJEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000408788738 570043678 /nfs/dbraw/zinc/04/36/78/570043678.db2.gz FTHDPUUASCDURX-CQJVDGAYSA-N -1 0 476.514 4.934 40 30 JJEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408811694 570049285 /nfs/dbraw/zinc/04/92/85/570049285.db2.gz OEIXRLXNZBETCW-RVDMUPIBSA-N -1 0 475.726 4.642 40 30 JJEBRM COC(=O)c1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)S2)cc1 ZINC000408813257 570049718 /nfs/dbraw/zinc/04/97/18/570049718.db2.gz QLJLLYXGUPTIFS-ODLFYWEKSA-N -1 0 482.901 4.976 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OC ZINC000408849873 570055248 /nfs/dbraw/zinc/05/52/48/570055248.db2.gz ADIKPNZCRDXXGH-GXDHUFHOSA-N -1 0 477.369 4.570 40 30 JJEBRM C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000408849622 570055285 /nfs/dbraw/zinc/05/52/85/570055285.db2.gz XUOWCRJFOIHNOG-WOJGMQOQSA-N -1 0 499.361 4.696 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC ZINC000408850610 570055449 /nfs/dbraw/zinc/05/54/49/570055449.db2.gz PLBRUWRSOSEAGC-RVDMUPIBSA-N -1 0 491.396 4.961 40 30 JJEBRM N#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000408854431 570056110 /nfs/dbraw/zinc/05/61/10/570056110.db2.gz FPSJKKZYCZWWRE-AFUMVMLFSA-N -1 0 481.552 4.723 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1O ZINC000408855516 570056351 /nfs/dbraw/zinc/05/63/51/570056351.db2.gz FZAMNCNDGMNAOY-OQLLNIDSSA-N -1 0 477.369 4.658 40 30 JJEBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000408855406 570056428 /nfs/dbraw/zinc/05/64/28/570056428.db2.gz MPPGSFJVBCORPT-ZVHZXABRSA-N -1 0 495.535 4.819 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1O ZINC000408856795 570056732 /nfs/dbraw/zinc/05/67/32/570056732.db2.gz RFWGNFVWFCOOCV-GXDHUFHOSA-N -1 0 477.369 4.658 40 30 JJEBRM C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000408902989 570069748 /nfs/dbraw/zinc/06/97/48/570069748.db2.gz TXQSFGDHHXCPEZ-CPNJWEJPSA-N -1 0 455.557 4.683 40 30 JJEBRM O=C1/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000408917057 570075631 /nfs/dbraw/zinc/07/56/31/570075631.db2.gz LPYGJYQCMZQKSF-PJVJRFQASA-N -1 0 466.431 4.606 40 30 JJEBRM CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C(=O)N1CC ZINC000408929135 570079308 /nfs/dbraw/zinc/07/93/08/570079308.db2.gz HMBUPFOZQYPHJD-VTNZUCANSA-N -1 0 474.966 4.938 40 30 JJEBRM CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408929401 570079319 /nfs/dbraw/zinc/07/93/19/570079319.db2.gz YMOLDTPIQQFIJP-BRBBDLJVSA-N -1 0 452.536 4.915 40 30 JJEBRM CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1[O-] ZINC000408964297 570087032 /nfs/dbraw/zinc/08/70/32/570087032.db2.gz FYPHQCOLSAYDIB-VGOFMYFVSA-N -1 0 454.291 4.898 40 30 JJEBRM N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Br)cc(I)c1[O-] ZINC000408978044 570090283 /nfs/dbraw/zinc/09/02/83/570090283.db2.gz GUFPYEWGDBTPMJ-UHFFFAOYSA-N -1 0 492.114 4.942 40 30 JJEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OC ZINC000408982623 570091161 /nfs/dbraw/zinc/09/11/61/570091161.db2.gz IMXZIYZGHADKCI-SXGWCWSVSA-N -1 0 489.753 4.814 40 30 JJEBRM COc1cc(/C=C2\SC(=Nc3ccc4ccccc4c3)N(C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409014735 570100680 /nfs/dbraw/zinc/10/06/80/570100680.db2.gz YHZKKWMAPNDHRR-PSPPUQCESA-N -1 0 462.527 4.934 40 30 JJEBRM C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OCC ZINC000409052914 570110481 /nfs/dbraw/zinc/11/04/81/570110481.db2.gz DUUZIRWNBDWHNI-NVHABHRXSA-N -1 0 470.934 4.683 40 30 JJEBRM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)o1 ZINC000409061073 570114209 /nfs/dbraw/zinc/11/42/09/570114209.db2.gz UUPZFLIJDOJCRO-PEOCZFDFSA-N -1 0 479.470 4.795 40 30 JJEBRM CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CCC(=O)[O-])C2=C1C(=O)CCC2 ZINC000409065292 570116089 /nfs/dbraw/zinc/11/60/89/570116089.db2.gz HKDSUOYTCZKKNM-UHFFFAOYSA-N -1 0 488.378 4.736 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OCC ZINC000409066781 570116672 /nfs/dbraw/zinc/11/66/72/570116672.db2.gz MGWZOBLSQQWAHB-QGOAFFKASA-N -1 0 468.937 4.841 40 30 JJEBRM CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000409070692 570118079 /nfs/dbraw/zinc/11/80/79/570118079.db2.gz LRMYMMVUBQNCTM-UHFFFAOYSA-N -1 0 457.954 4.777 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OCCC ZINC000409072213 570118693 /nfs/dbraw/zinc/11/86/93/570118693.db2.gz MOPIQZBASRPRLT-GHRIWEEISA-N -1 0 454.910 4.532 40 30 JJEBRM CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C2=C1CCCC2=O ZINC000409072960 570118960 /nfs/dbraw/zinc/11/89/60/570118960.db2.gz WMZNMPMVUVKPCS-UHFFFAOYSA-N -1 0 450.318 4.500 40 30 JJEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 ZINC000409078336 570120698 /nfs/dbraw/zinc/12/06/98/570120698.db2.gz HKXFRLGMKOZLBJ-IYAOEYEUSA-N -1 0 460.559 4.891 40 30 JJEBRM C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccccc1 ZINC000409140381 570144350 /nfs/dbraw/zinc/14/43/50/570144350.db2.gz DGGIPFYFBMQNFG-DEDYPNTBSA-N -1 0 453.516 4.514 40 30 JJEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409188509 570161078 /nfs/dbraw/zinc/16/10/78/570161078.db2.gz CLGZWXVAHMETPZ-STZFKDTASA-N -1 0 460.511 4.864 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1Cl ZINC000409192972 570162561 /nfs/dbraw/zinc/16/25/61/570162561.db2.gz HQFUTACMEVFIAV-CPNJWEJPSA-N -1 0 498.963 4.754 40 30 JJEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(Br)cc3)c(C#N)c2=O)cc1Cl ZINC000409196567 570163721 /nfs/dbraw/zinc/16/37/21/570163721.db2.gz PMKWOXYNZWVOOD-UITAMQMPSA-N -1 0 470.710 4.697 40 30 JJEBRM CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(I)c1OCC(=O)[O-] ZINC000409210435 570169418 /nfs/dbraw/zinc/16/94/18/570169418.db2.gz IQGVKFJPIZICQM-ZVBGSRNCSA-N -1 0 473.694 4.866 40 30 JJEBRM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O ZINC000307761623 570178881 /nfs/dbraw/zinc/17/88/81/570178881.db2.gz SXCZUXHPKJRLNX-PHFBTNDKSA-N -1 0 481.611 4.606 40 30 JJEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4C)C3=O)c2C)cc1 ZINC000409235320 570179391 /nfs/dbraw/zinc/17/93/91/570179391.db2.gz ZPXVRMVGXCAPHB-XQNSMLJCSA-N -1 0 471.582 4.799 40 30 JJEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4OCC)C3=O)c2C)cc1 ZINC000409241569 570182098 /nfs/dbraw/zinc/18/20/98/570182098.db2.gz OMVWLRRXFROZPA-HAVVHWLPSA-N -1 0 485.540 4.724 40 30 JJEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc1)C(=O)[O-] ZINC000409282459 570191533 /nfs/dbraw/zinc/19/15/33/570191533.db2.gz OPKSTDMIMYZPLS-OAHLLOKOSA-N -1 0 481.430 4.816 40 30 JJEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409288830 570193324 /nfs/dbraw/zinc/19/33/24/570193324.db2.gz JKSAWUOUVOSMAS-INIZCTEOSA-N -1 0 483.480 4.552 40 30 JJEBRM O=C([O-])COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)cc1 ZINC000409289326 570193510 /nfs/dbraw/zinc/19/35/10/570193510.db2.gz LZNFIQFDFOOYJZ-UHFFFAOYSA-N -1 0 473.872 4.809 40 30 JJEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cn(CC(=O)[O-])c4ccccc34)cc21 ZINC000409291998 570194189 /nfs/dbraw/zinc/19/41/89/570194189.db2.gz ZDFPPDWFCPJUPP-UHFFFAOYSA-N -1 0 492.491 4.740 40 30 JJEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)[O-] ZINC000409292413 570194273 /nfs/dbraw/zinc/19/42/73/570194273.db2.gz GSRUPXVTLRWVAD-LBPRGKRZSA-N -1 0 492.757 4.670 40 30 JJEBRM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(C(=O)[O-])cc2)c1C ZINC000409295149 570195037 /nfs/dbraw/zinc/19/50/37/570195037.db2.gz CYBYRNUAHUABIA-UHFFFAOYSA-N -1 0 493.361 4.709 40 30 JJEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)[O-])c2ccccc12 ZINC000409316097 570200250 /nfs/dbraw/zinc/20/02/50/570200250.db2.gz KZNWRKLJVPQOJD-AWEZNQCLSA-N -1 0 495.377 4.902 40 30 JJEBRM COc1cccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000012621177 195056868 /nfs/dbraw/zinc/05/68/68/195056868.db2.gz XODJPBVMDBBVOO-JJIBRWJFSA-N -1 0 468.535 4.857 40 30 JJEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccccc2Cl)cc1 ZINC000012623460 195058063 /nfs/dbraw/zinc/05/80/63/195058063.db2.gz IOGKNQJSTYKKCU-OEAKJJBVSA-N -1 0 474.926 4.894 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc(Cl)cc1 ZINC000096398874 130075482 /nfs/dbraw/zinc/07/54/82/130075482.db2.gz LHESXOPJXHDGKL-UCQKPKSFSA-N -1 0 474.926 4.894 40 30 JJEBRM C=CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2cccc(C(=O)[O-])c2)NC1=O ZINC000015932019 519018448 /nfs/dbraw/zinc/01/84/48/519018448.db2.gz YFCQHXBEZXDDIC-BOPFTXTBSA-N -1 0 459.321 4.604 40 30 JJEBRM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)c(Br)c1[O-] ZINC000000793922 521999547 /nfs/dbraw/zinc/99/95/47/521999547.db2.gz NUGOOYIYQURAGO-SRZZPIQSSA-N -1 0 470.161 4.513 40 30 JJEBRM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc(OC)c1OC(C)=O ZINC000002311775 522010667 /nfs/dbraw/zinc/01/06/67/522010667.db2.gz WNOZCQUVMGXGOP-CFRMEGHHSA-N -1 0 454.552 4.730 40 30 JJEBRM COC(=O)[N-]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043649762 523445063 /nfs/dbraw/zinc/44/50/63/523445063.db2.gz RUWIYUPLIPVGPY-UHFFFAOYSA-N -1 0 457.133 4.717 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccc(Cl)s2)c([N+](=O)[O-])c1 ZINC000012311406 524646535 /nfs/dbraw/zinc/64/65/35/524646535.db2.gz WTNLENVXSXZPOY-CIAFOILYSA-N -1 0 480.955 4.955 40 30 JJEBRM COc1ccc(Oc2ccc(NC=C3C(=O)[N-]C(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000016292803 524992912 /nfs/dbraw/zinc/99/29/12/524992912.db2.gz ZXSMMYSYMNQZDZ-XLBQOGMNSA-N -1 0 459.527 4.562 40 30 JJEBRM C[C@H](Oc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1)C(=O)[O-] ZINC000009323827 525925639 /nfs/dbraw/zinc/92/56/39/525925639.db2.gz ZOTWCBXSOMULFN-MDKXCRPYSA-N -1 0 481.755 4.846 40 30 JJEBRM O=C([O-])Cn1cc(/C=C2/S/C(=N/c3ccccc3)N(C[C@H]3CCCO3)C2=O)c2ccccc21 ZINC000036370502 527641547 /nfs/dbraw/zinc/64/15/47/527641547.db2.gz SXBNVHZGLFVBHM-JWQSJCJXSA-N -1 0 461.543 4.509 40 30 JJEBRM C=CCOc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc1Br ZINC000034880286 569668736 /nfs/dbraw/zinc/66/87/36/569668736.db2.gz HIAHZDNFSPSXJD-GNIMDGIVSA-N -1 0 450.383 4.846 40 30 JJEBRM COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)c(O)c1 ZINC000102984300 569830513 /nfs/dbraw/zinc/83/05/13/569830513.db2.gz YORFJEYAZCHQBO-YDZHTSKRSA-N -1 0 490.925 4.599 40 30 JJEBRM C=CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000408595794 569966296 /nfs/dbraw/zinc/96/62/96/569966296.db2.gz OKCDZSGVSOSMFU-UHFFFAOYSA-N -1 0 474.542 4.625 40 30 JJEBRM CCn1c(S/C(=C\c2ccc(OCC#N)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634794 569985383 /nfs/dbraw/zinc/98/53/83/569985383.db2.gz URUKAUKUZNWQGX-UYRXBGFRSA-N -1 0 470.938 4.747 40 30 JJEBRM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1 ZINC000408679654 570011806 /nfs/dbraw/zinc/01/18/06/570011806.db2.gz JGJYQEVPPYXWFW-UHFFFAOYSA-N -1 0 452.532 4.622 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Nc2ccccc2)cc1 ZINC000408740521 570031863 /nfs/dbraw/zinc/03/18/63/570031863.db2.gz GSUPUYPQOORQEJ-LEEXQRRLSA-N -1 0 493.386 4.959 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000408774430 570039801 /nfs/dbraw/zinc/03/98/01/570039801.db2.gz WWCAVUPWLNWGGJ-WOJGMQOQSA-N -1 0 499.361 4.696 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000408777274 570040522 /nfs/dbraw/zinc/04/05/22/570040522.db2.gz 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0 465.287 4.551 40 30 JJEBRM C=CCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCc3ccc(C)cc3)cc2)C1=O ZINC000408836148 570053143 /nfs/dbraw/zinc/05/31/43/570053143.db2.gz ZLNKCJUIZBDAFU-JJIBRWJFSA-N -1 0 468.509 4.805 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1OC ZINC000408851481 570055482 /nfs/dbraw/zinc/05/54/82/570055482.db2.gz KNOPMDZVKOIYOP-RVDMUPIBSA-N -1 0 491.396 4.961 40 30 JJEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3C)C2=O)cc1Cl ZINC000408895297 570066885 /nfs/dbraw/zinc/06/68/85/570066885.db2.gz DTGZJEJTMPFKRJ-GDNBJRDFSA-N -1 0 475.726 4.642 40 30 JJEBRM C=CCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000408898316 570067734 /nfs/dbraw/zinc/06/77/34/570067734.db2.gz KXFSZSSMYRCODF-HKWRFOASSA-N -1 0 499.361 4.859 40 30 JJEBRM CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2)c(Br)cc1OCC(=O)[O-] ZINC000408932705 570080564 /nfs/dbraw/zinc/08/05/64/570080564.db2.gz YTOSOSZUUKMVJB-AQHIEDMUSA-N -1 0 461.234 4.776 40 30 JJEBRM COc1ccc(Br)cc1/C=C1\S/C(=N\c2cccc(C(=O)[O-])c2C)N(C)C1=O ZINC000408934801 570081160 /nfs/dbraw/zinc/08/11/60/570081160.db2.gz MNRAZOBCWSATPI-UHCDTHPYSA-N -1 0 461.337 4.698 40 30 JJEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000408947258 570083593 /nfs/dbraw/zinc/08/35/93/570083593.db2.gz BMPQFZLCNYJTSI-CVKSISIWSA-N -1 0 480.564 4.833 40 30 JJEBRM O=C([O-])c1cc(/N=C\c2cc(Br)c(I)o2)ccc1Cl ZINC000408955751 570084820 /nfs/dbraw/zinc/08/48/20/570084820.db2.gz YYWISZLVYYQOCE-BNCCVWRVSA-N -1 0 454.445 4.749 40 30 JJEBRM COc1ccc(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2Cc2ccco2)cc1 ZINC000408966017 570087535 /nfs/dbraw/zinc/08/75/35/570087535.db2.gz YQSHIWQZRPKZCH-GWBOVJIUSA-N -1 0 451.460 4.706 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000408982639 570091236 /nfs/dbraw/zinc/09/12/36/570091236.db2.gz IRQAKQTWNGTVGT-PDGQHHTCSA-N -1 0 454.910 4.532 40 30 JJEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC ZINC000408983027 570091329 /nfs/dbraw/zinc/09/13/29/570091329.db2.gz JSRBCNJDNDAMIG-UYRXBGFRSA-N -1 0 483.362 4.805 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC ZINC000408983579 570091444 /nfs/dbraw/zinc/09/14/44/570091444.db2.gz MLMYAOAOMLDYFP-SXGWCWSVSA-N -1 0 475.328 4.932 40 30 JJEBRM O=C([O-])c1ccc(N=C2NC(=O)/C(=C\c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)S2)cc1 ZINC000408990565 570093918 /nfs/dbraw/zinc/09/39/18/570093918.db2.gz KZBZSDSNDBOYPC-PDGQHHTCSA-N -1 0 478.511 4.731 40 30 JJEBRM COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409008910 570098868 /nfs/dbraw/zinc/09/88/68/570098868.db2.gz AEGIPWMCCUSESA-QBHXNYKNSA-N -1 0 467.330 4.746 40 30 JJEBRM CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)SC1=Nc1ccc(Cl)cc1 ZINC000254821479 570106280 /nfs/dbraw/zinc/10/62/80/570106280.db2.gz QBJBBXOYLILXLK-LSUBLMQQSA-N -1 0 460.939 4.824 40 30 JJEBRM C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000409046196 570108867 /nfs/dbraw/zinc/10/88/67/570108867.db2.gz JLYXZMNLCGQKFI-OVCLIPMQSA-N -1 0 463.704 4.634 40 30 JJEBRM COc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl ZINC000409055470 570111524 /nfs/dbraw/zinc/11/15/24/570111524.db2.gz IRSLDIKJDWYGEE-UHFFFAOYSA-N -1 0 450.318 4.500 40 30 JJEBRM CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Br ZINC000409059031 570113120 /nfs/dbraw/zinc/11/31/20/570113120.db2.gz QOBQCNDQQVWLOS-SOPDTMHMSA-N -1 0 461.337 4.780 40 30 JJEBRM C=CCOc1c(CC=C)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000409066594 570116664 /nfs/dbraw/zinc/11/66/64/570116664.db2.gz LRENTFVXLUWFSF-DEDYPNTBSA-N -1 0 466.921 4.698 40 30 JJEBRM COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)[O-])cc2)C2=C1CC(C)(C)CC2=O ZINC000409068485 570117294 /nfs/dbraw/zinc/11/72/94/570117294.db2.gz GOIWDQILAYSUJX-UHFFFAOYSA-N -1 0 495.616 4.872 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCCC ZINC000409070878 570118226 /nfs/dbraw/zinc/11/82/26/570118226.db2.gz HFMCVKQFPPYRKY-XDHOZWIPSA-N -1 0 468.937 4.841 40 30 JJEBRM COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409090071 570124468 /nfs/dbraw/zinc/12/44/68/570124468.db2.gz OMJHDHXKUMCVSX-ODLFYWEKSA-N -1 0 463.873 4.970 40 30 JJEBRM C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000409136803 570142627 /nfs/dbraw/zinc/14/26/27/570142627.db2.gz VPIXKCOPSQWLNI-FYJGNVAPSA-N -1 0 467.543 4.822 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])S/C1=N/c1ccc(F)cc1 ZINC000409228398 570176738 /nfs/dbraw/zinc/17/67/38/570176738.db2.gz YJSIOWQGPJUCSS-FNGWJHHRSA-N -1 0 466.288 4.826 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409230349 570177628 /nfs/dbraw/zinc/17/76/28/570177628.db2.gz YKPPQYLUERKQJT-VTNZUCANSA-N -1 0 490.965 4.835 40 30 JJEBRM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O ZINC000307761624 570178861 /nfs/dbraw/zinc/17/88/61/570178861.db2.gz SXCZUXHPKJRLNX-UPQKDGGNSA-N -1 0 481.611 4.606 40 30 JJEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Br)C(=O)[O-] ZINC000409279137 570190689 /nfs/dbraw/zinc/19/06/89/570190689.db2.gz HQSPWXKUCPFHBR-OAHLLOKOSA-N -1 0 498.377 4.941 40 30 JJEBRM O=C([O-])COc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409282028 570191426 /nfs/dbraw/zinc/19/14/26/570191426.db2.gz FWTYFRHHHQCOHZ-UHFFFAOYSA-N -1 0 473.872 4.809 40 30 JJEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)ccc1O[C@H](C)C(=O)[O-] ZINC000409288831 570193400 /nfs/dbraw/zinc/19/34/00/570193400.db2.gz JKSAWUOUVOSMAS-MRXNPFEDSA-N -1 0 483.480 4.552 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000409290403 570193725 /nfs/dbraw/zinc/19/37/25/570193725.db2.gz SOKQLKAMFLGJRD-UHFFFAOYSA-N -1 0 492.329 4.627 40 30 JJEBRM C[C@@H](Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1)C(=O)[O-] ZINC000409292611 570194278 /nfs/dbraw/zinc/19/42/78/570194278.db2.gz HMLXUDFYPCZBQL-MRXNPFEDSA-N -1 0 453.454 4.544 40 30 JJEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)[O-])c(Cl)c1 ZINC000409294601 570194931 /nfs/dbraw/zinc/19/49/31/570194931.db2.gz MTJPIAXVUZRGGX-GFCCVEGCSA-N -1 0 492.757 4.670 40 30 JJEBRM COc1cc(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1O[C@@H](C)C(=O)[O-] ZINC000409297719 570195836 /nfs/dbraw/zinc/19/58/36/570195836.db2.gz XETHWDIGFJXNBJ-HNNXBMFYSA-N -1 0 483.952 4.840 40 30 JJEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([O-])ccc2[N+](=O)[O-])cc1C(C)C ZINC000409304308 570197636 /nfs/dbraw/zinc/19/76/36/570197636.db2.gz JRYCCHXROPNBDF-UHFFFAOYSA-N -1 0 472.501 5.000 40 30 JJEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc([N+](=O)[O-])c1[O-] ZINC000409308372 570198585 /nfs/dbraw/zinc/19/85/85/570198585.db2.gz XBNQMFVAJISSIH-UHFFFAOYSA-N -1 0 470.441 4.704 40 30 JJEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)[O-])c2ccccc12 ZINC000409309601 570198891 /nfs/dbraw/zinc/19/88/91/570198891.db2.gz JPEVJYZZZDRQEJ-UHFFFAOYSA-N -1 0 495.377 4.732 40 30 JJEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)[O-])ccc2ccccc21 ZINC000409314673 570199935 /nfs/dbraw/zinc/19/99/35/570199935.db2.gz GTIYCAKUAOGDBP-UHFFFAOYSA-N -1 0 494.345 4.610 40 30 JJEBRM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000409318463 570200630 /nfs/dbraw/zinc/20/06/30/570200630.db2.gz WQMDWGTUYIITFN-UHFFFAOYSA-N -1 0 471.311 4.703 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)[O-])c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000012659433 195079467 /nfs/dbraw/zinc/07/94/67/195079467.db2.gz KHHCHMMZQMHIEE-RSUMCZDXSA-N -1 0 494.632 4.625 40 30 JJEBRM N#Cc1ccccc1COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059135758 195390800 /nfs/dbraw/zinc/39/08/00/195390800.db2.gz OBMRJPLBKPOVSN-DEDYPNTBSA-N -1 0 457.486 4.948 40 30 JJEBRM N#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1Cl ZINC000059136061 195391028 /nfs/dbraw/zinc/39/10/28/195391028.db2.gz WUJXBTSEEMEOSW-YRNVUSSQSA-N -1 0 450.278 4.706 40 30 JJEBRM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059302458 195397199 /nfs/dbraw/zinc/39/71/99/195397199.db2.gz SIHCBRWUNPAUKI-LSHDLFTRSA-N -1 0 457.830 4.708 40 30 JJEBRM C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccc(C(=O)[O-])cc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000059409851 195399164 /nfs/dbraw/zinc/39/91/64/195399164.db2.gz HMGVYGVXOSDALV-GLSXFONOSA-N -1 0 494.632 4.697 40 30 JJEBRM CCOC(=O)C1=C(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])S[C@@H]2CCCC[C@H]12 ZINC000016682569 520473274 /nfs/dbraw/zinc/47/32/74/520473274.db2.gz QBNLIJGSCPBYPA-HBBRPIMGSA-N -1 0 455.330 4.562 40 30 JJEBRM CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000035656489 520862866 /nfs/dbraw/zinc/86/28/66/520862866.db2.gz IYRBUECTHKWSOL-XAEZOWLJSA-N -1 0 461.337 4.780 40 30 JJEBRM CCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000034261691 521514458 /nfs/dbraw/zinc/51/44/58/521514458.db2.gz AXYSZBJGWPJPLR-SOPDTMHMSA-N -1 0 461.337 4.780 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cc2ccccc2o1 ZINC000033546276 524642917 /nfs/dbraw/zinc/64/29/17/524642917.db2.gz JKTKLCZAIZPFSQ-IWIPYMOSSA-N -1 0 480.502 4.987 40 30 JJEBRM [O-]c1c(Br)cc(Br)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000005030448 554485718 /nfs/dbraw/zinc/48/57/18/554485718.db2.gz NRRLBBFAIXNONM-ZVBGSRNCSA-N -1 0 487.261 4.684 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cc2ccccc2o1 ZINC000012584752 556082266 /nfs/dbraw/zinc/08/22/66/556082266.db2.gz JKTKLCZAIZPFSQ-BUVRLJJBSA-N -1 0 480.502 4.987 40 30 JJEBRM O=C1C(=O)N(c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(Br)cc1 ZINC000017888733 556269988 /nfs/dbraw/zinc/26/99/88/556269988.db2.gz QIKOHEYVCVDHPM-LJQANCHMSA-N -1 0 480.274 4.535 40 30 JJEBRM C=C1[C@H](C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)C(C)=NN1c1ccccc1 ZINC000032109630 556419482 /nfs/dbraw/zinc/41/94/82/556419482.db2.gz HUPSWNRAMWTQJI-LSCADSNKSA-N -1 0 481.375 4.990 40 30 JJEBRM CCOc1cc(Br)c(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000033928620 569637843 /nfs/dbraw/zinc/63/78/43/569637843.db2.gz FVLLWJDHLNCQBE-DLRGDFKQSA-N -1 0 491.363 4.788 40 30 JJEBRM CCN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656761 569705990 /nfs/dbraw/zinc/70/59/90/569705990.db2.gz INWOCQXXHXTKPZ-ZSICUCBDSA-N -1 0 462.487 4.708 40 30 JJEBRM C=CCOC(=O)NC1CCC(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])CC1 ZINC000091690031 569721270 /nfs/dbraw/zinc/72/12/70/569721270.db2.gz ZZNXTAUNBGBATK-ZPHNUYGRSA-N -1 0 492.572 4.839 40 30 JJEBRM O=C(C=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000100041896 569751847 /nfs/dbraw/zinc/75/18/47/569751847.db2.gz ZFNFUONJWJUELL-UHFFFAOYSA-N -1 0 458.092 4.816 40 30 JJEBRM COCCCN1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000100325288 569757505 /nfs/dbraw/zinc/75/75/05/569757505.db2.gz PDOSZBDDSJXZRV-RZZGQMAMSA-N -1 0 461.543 4.816 40 30 JJEBRM C/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100370359 569758286 /nfs/dbraw/zinc/75/82/86/569758286.db2.gz FLPXWWSGHDKUQU-RDRPBHBLSA-N -1 0 464.525 4.635 40 30 JJEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1OC ZINC000101011243 569779108 /nfs/dbraw/zinc/77/91/08/569779108.db2.gz NZGRDDLGKDTDBI-CYVLTUHYSA-N -1 0 487.665 4.524 40 30 JJEBRM CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N/c1cc(Cl)c([O-])c(Cl)c1 ZINC000101591858 569801589 /nfs/dbraw/zinc/80/15/89/569801589.db2.gz LHMBEWDUDPATHS-AEKNLGIRSA-N -1 0 468.362 4.688 40 30 JJEBRM CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N/c1cc(Cl)c([O-])c(Cl)c1 ZINC000101591864 569801620 /nfs/dbraw/zinc/80/16/20/569801620.db2.gz LHMBEWDUDPATHS-MLVIZHJXSA-N -1 0 468.362 4.688 40 30 JJEBRM COc1ccc(NS(=O)(=O)c2ccc(C)c(N/N=C3\SC(=N)N=C3c3ccc(F)cc3)c2)cc1 ZINC000102949513 569829835 /nfs/dbraw/zinc/82/98/35/569829835.db2.gz QQYHEJIEMMIXPT-YTZIEHQFSA-N -1 0 497.577 4.840 40 30 JJEBRM C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1)C(=O)[O-] ZINC000211513807 569876202 /nfs/dbraw/zinc/87/62/02/569876202.db2.gz RZIAHXLZDAAWFL-CVXIQOAESA-N -1 0 483.615 4.833 40 30 JJEBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(-c4ccccc4C#N)o3)C(=O)[O-])n[nH]2)c1 ZINC000408633788 569984715 /nfs/dbraw/zinc/98/47/15/569984715.db2.gz PLWMXTRRATUIDB-MTJSOVHGSA-N -1 0 474.498 4.838 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408740853 570032062 /nfs/dbraw/zinc/03/20/62/570032062.db2.gz IPQZKTWAOUZLFH-UKWOGYLFSA-N -1 0 471.163 4.522 40 30 JJEBRM CC(C)(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742388 570032674 /nfs/dbraw/zinc/03/26/74/570032674.db2.gz QVONXKVORLYSRM-UXHMZNKVSA-N -1 0 458.381 4.513 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c(Cl)c1 ZINC000408742733 570032738 /nfs/dbraw/zinc/03/27/38/570032738.db2.gz SJUAXQDVTMWYEW-UKWOGYLFSA-N -1 0 471.163 4.522 40 30 JJEBRM O=C(NCc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000408781943 570041870 /nfs/dbraw/zinc/04/18/70/570041870.db2.gz DMASMHYKHVICBV-MXAYSNPKSA-N -1 0 480.502 4.830 40 30 JJEBRM Cc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)c(C)n1-c1ccc(I)cc1 ZINC000408791063 570044004 /nfs/dbraw/zinc/04/40/04/570044004.db2.gz VLZYROOOUFROLM-JJFYIABZSA-N -1 0 460.271 4.853 40 30 JJEBRM C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1CC=C ZINC000408791533 570044078 /nfs/dbraw/zinc/04/40/78/570044078.db2.gz ZVBYXVVTQMUASR-LDADJPATSA-N -1 0 499.748 4.509 40 30 JJEBRM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1CC=C ZINC000408860154 570057153 /nfs/dbraw/zinc/05/71/53/570057153.db2.gz YKBXCIBLPHHYEL-DTQAZKPQSA-N -1 0 471.365 4.565 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)ccc1OCC(=O)[O-] ZINC000408908490 570071597 /nfs/dbraw/zinc/07/15/97/570071597.db2.gz AAHYRVOZFITXIS-XHFTXJRRSA-N -1 0 454.548 4.870 40 30 JJEBRM C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C1=O ZINC000408916263 570075450 /nfs/dbraw/zinc/07/54/50/570075450.db2.gz AMKBNRGYRKNSLZ-LICLKQGHSA-N -1 0 462.310 4.940 40 30 JJEBRM CCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408960497 570085638 /nfs/dbraw/zinc/08/56/38/570085638.db2.gz MJXSJTJDTJAAJA-JUQJSGDGSA-N -1 0 460.559 4.865 40 30 JJEBRM Cc1cc(C(=O)[O-])ccc1N=C1S/C(=C\c2cccn2-c2ccc(N(C)C)cc2)C(=O)N1C ZINC000408960479 570085696 /nfs/dbraw/zinc/08/56/96/570085696.db2.gz MAKAAFDZLVCYEA-JXJWTFEASA-N -1 0 460.559 4.784 40 30 JJEBRM COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409008911 570098853 /nfs/dbraw/zinc/09/88/53/570098853.db2.gz AEGIPWMCCUSESA-VLWLMIQISA-N -1 0 467.330 4.746 40 30 JJEBRM COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000409032600 570106066 /nfs/dbraw/zinc/10/60/66/570106066.db2.gz JJLBKMXPPKIOJK-UHFFFAOYSA-N -1 0 454.523 4.624 40 30 JJEBRM COc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000409036146 570106584 /nfs/dbraw/zinc/10/65/84/570106584.db2.gz LAEYGDKCIBQRCK-UHFFFAOYSA-N -1 0 488.540 4.965 40 30 JJEBRM C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000409049461 570109539 /nfs/dbraw/zinc/10/95/39/570109539.db2.gz WYWVJROXEYADLL-OVCLIPMQSA-N -1 0 451.693 4.878 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OCC)c1OC ZINC000409066652 570116623 /nfs/dbraw/zinc/11/66/23/570116623.db2.gz PEQZVENTTNGRIK-MHWRWJLKSA-N -1 0 475.328 4.796 40 30 JJEBRM C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000409067960 570117136 /nfs/dbraw/zinc/11/71/36/570117136.db2.gz RQXUHWCYABDDRE-UHFFFAOYSA-N -1 0 485.964 4.802 40 30 JJEBRM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409070686 570118052 /nfs/dbraw/zinc/11/80/52/570118052.db2.gz GJULEGMOQJCXEG-WOJGMQOQSA-N -1 0 479.323 4.939 40 30 JJEBRM C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC(=O)[O-] ZINC000409072536 570118795 /nfs/dbraw/zinc/11/87/95/570118795.db2.gz COLFMYPJYVSPNZ-UHFFFAOYSA-N -1 0 493.600 4.860 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCCC ZINC000409073622 570119213 /nfs/dbraw/zinc/11/92/13/570119213.db2.gz WNEIKJGXAGQVPY-XSFVSMFZSA-N -1 0 468.937 4.922 40 30 JJEBRM CCCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000409085181 570122904 /nfs/dbraw/zinc/12/29/04/570122904.db2.gz WTDODFCDBPRPPX-QLIPUSLZSA-N -1 0 460.939 4.826 40 30 JJEBRM CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409089022 570124168 /nfs/dbraw/zinc/12/41/68/570124168.db2.gz GXWLUIBPEQPNIR-CHHVJCJISA-N -1 0 495.123 4.805 40 30 JJEBRM O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c1 ZINC000409096612 570126822 /nfs/dbraw/zinc/12/68/22/570126822.db2.gz KNBRKEZQZDBVHN-XEFHAZNFSA-N -1 0 473.554 4.959 40 30 JJEBRM COC(=O)c1ccc(/N=C/c2cc(Br)cc(I)c2[O-])c(C)c1 ZINC000409102786 570128968 /nfs/dbraw/zinc/12/89/68/570128968.db2.gz UBBRNGLOXQYDRG-UFWORHAWSA-N -1 0 474.092 4.605 40 30 JJEBRM Cc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000409136377 570142488 /nfs/dbraw/zinc/14/24/88/570142488.db2.gz SRXGRVZHKXNMTN-FSJBWODESA-N -1 0 487.537 4.666 40 30 JJEBRM COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)N2C)cc1 ZINC000409154366 570150145 /nfs/dbraw/zinc/15/01/45/570150145.db2.gz NUELUYPJWQHCOH-YTARVMJOSA-N -1 0 462.483 4.665 40 30 JJEBRM COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OCc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000409186345 570160692 /nfs/dbraw/zinc/16/06/92/570160692.db2.gz ASUNOBVUOPJAPI-HMAPJEAMSA-N -1 0 490.537 4.873 40 30 JJEBRM CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(I)c1OCC(=O)[O-] ZINC000409207980 570167978 /nfs/dbraw/zinc/16/79/78/570167978.db2.gz DNUVASXMBQIZEX-ZVBGSRNCSA-N -1 0 473.694 4.866 40 30 JJEBRM Cc1ccc(NC(=O)COC(=O)c2ccc(C=NNc3ccc(Cl)c(C(=O)[O-])c3)cc2)cc1 ZINC000409215416 570172075 /nfs/dbraw/zinc/17/20/75/570172075.db2.gz YLGOEUHQPNVTDX-ZMFRSBBQSA-N -1 0 465.893 4.588 40 30 JJEBRM CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)o1 ZINC000409217867 570173350 /nfs/dbraw/zinc/17/33/50/570173350.db2.gz XUDQOODMYIWRMK-UHFFFAOYSA-N -1 0 476.367 4.812 40 30 JJEBRM CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409231132 570177748 /nfs/dbraw/zinc/17/77/48/570177748.db2.gz HUVMAHGQPIJRFA-MJCMWSLQSA-N -1 0 478.929 4.965 40 30 JJEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409233863 570178945 /nfs/dbraw/zinc/17/89/45/570178945.db2.gz IDULYNWVWVAZAG-GCHMITLFSA-N -1 0 478.526 4.944 40 30 JJEBRM COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409236376 570179901 /nfs/dbraw/zinc/17/99/01/570179901.db2.gz FPFWYFBDUUBJQP-LZYBPNLTSA-N -1 0 467.330 4.665 40 30 JJEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])S1 ZINC000409237536 570180340 /nfs/dbraw/zinc/18/03/40/570180340.db2.gz VDNCOQFDLCKKFD-MKMNVTDBSA-N -1 0 468.716 4.916 40 30 JJEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409245439 570183946 /nfs/dbraw/zinc/18/39/46/570183946.db2.gz SXJOUKOIDDYWJV-PEOUJRNLSA-N -1 0 489.553 4.746 40 30 JJEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(=O)[O-])cc1C(C)C ZINC000409278530 570190379 /nfs/dbraw/zinc/19/03/79/570190379.db2.gz FXRPHBMGUYILQJ-UHFFFAOYSA-N -1 0 485.540 4.850 40 30 JJEBRM C[C@H](Oc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409278634 570190401 /nfs/dbraw/zinc/19/04/01/570190401.db2.gz FFLZFIXFJWPGAH-HNNXBMFYSA-N -1 0 453.926 4.832 40 30 JJEBRM C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409278635 570190499 /nfs/dbraw/zinc/19/04/99/570190499.db2.gz FFLZFIXFJWPGAH-OAHLLOKOSA-N -1 0 453.926 4.832 40 30 JJEBRM C[C@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Br)C(=O)[O-] ZINC000409279134 570190694 /nfs/dbraw/zinc/19/06/94/570190694.db2.gz HQSPWXKUCPFHBR-HNNXBMFYSA-N -1 0 498.377 4.941 40 30 JJEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000408539101 570191268 /nfs/dbraw/zinc/19/12/68/570191268.db2.gz STBGWJJJBRSZRZ-PGMHBOJBSA-N -1 0 466.534 4.807 40 30 JJEBRM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000409281608 570191321 /nfs/dbraw/zinc/19/13/21/570191321.db2.gz NCBVWHAXLYGPQK-UHFFFAOYSA-N -1 0 454.364 4.578 40 30 JJEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)[O-])ccc2ccccc21 ZINC000409290619 570193893 /nfs/dbraw/zinc/19/38/93/570193893.db2.gz MODREKIBAZFOQV-UHFFFAOYSA-N -1 0 494.345 4.781 40 30 JJEBRM COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1O[C@@H](C)C(=O)[O-] ZINC000409292651 570194418 /nfs/dbraw/zinc/19/44/18/570194418.db2.gz FKXCQUJZEJUOGA-INIZCTEOSA-N -1 0 483.480 4.552 40 30 JJEBRM C[C@@H](Oc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)cc1[N+](=O)[O-])C(=O)[O-] ZINC000409295002 570195079 /nfs/dbraw/zinc/19/50/79/570195079.db2.gz NJSRDLSRAVINEN-CQSZACIVSA-N -1 0 498.923 4.740 40 30 JJEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)[O-])cc1 ZINC000409296602 570195616 /nfs/dbraw/zinc/19/56/16/570195616.db2.gz UHSIOGNACCDYDC-UHFFFAOYSA-N -1 0 479.334 4.654 40 30 JJEBRM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1 ZINC000409299053 570196163 /nfs/dbraw/zinc/19/61/63/570196163.db2.gz PGAZFKADSJUPFA-UHFFFAOYSA-N -1 0 486.709 4.961 40 30 JJEBRM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1O[C@@H](C)C(=O)[O-] ZINC000409299544 570196307 /nfs/dbraw/zinc/19/63/07/570196307.db2.gz TZGOIOIKJAXYSF-HNNXBMFYSA-N -1 0 483.952 4.840 40 30 JJEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000409323353 570201611 /nfs/dbraw/zinc/20/16/11/570201611.db2.gz NRJYNNXYZHBAHF-GFCCVEGCSA-N -1 0 492.757 4.672 40 30 JJEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)[O-])c2ccccc12 ZINC000409323979 570201702 /nfs/dbraw/zinc/20/17/02/570201702.db2.gz QMPLGBADKMIVEH-OAHLLOKOSA-N -1 0 495.377 4.984 40 30 JJEBRM C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)c2C)cc1 ZINC000059104420 195387893 /nfs/dbraw/zinc/38/78/93/195387893.db2.gz WAPBKHOSXHALOY-LPYMAVHISA-N -1 0 485.496 4.894 40 30 JJEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OC ZINC000059135555 195390222 /nfs/dbraw/zinc/39/02/22/195390222.db2.gz ULGIJNUWOVBYKZ-MHWRWJLKSA-N -1 0 459.271 4.832 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1c(F)cccc1Cl ZINC000009373609 524641338 /nfs/dbraw/zinc/64/13/38/524641338.db2.gz RCUMFOKWLIPRRF-FSJBWODESA-N -1 0 478.889 4.643 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC2CCCc3ccccc32)c([N+](=O)[O-])c1 ZINC000033042569 524645221 /nfs/dbraw/zinc/64/52/21/524645221.db2.gz XMALDKICVFSUPE-CLCOLTQESA-N -1 0 466.519 4.557 40 30 JJEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)[N-]C2=S)cc1 ZINC000016292807 524929113 /nfs/dbraw/zinc/92/91/13/524929113.db2.gz KVOFPIGQAABVDO-LPGPRXSPSA-N -1 0 490.566 4.821 40 30 JJEBRM Cc1cc(=O)oc2c3c(ccc12)O/C(=C\c1cc(Br)cc(Br)c1[O-])C3=O ZINC000015218102 526146917 /nfs/dbraw/zinc/14/69/17/526146917.db2.gz KMUQECWYPPWRDI-NSIKDUERSA-N -1 0 478.092 4.948 40 30 JJEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1 ZINC000003162223 527325810 /nfs/dbraw/zinc/32/58/10/527325810.db2.gz LXBURUDPFYJBKV-AUEPDCJTSA-N -1 0 474.233 4.669 40 30 JJEBRM CN1C(=O)[N-]C(=O)C(=C2C=C(c3ccccc3)C(C#N)(c3ccccc3)C(c3ccccc3)=C2)C1=O ZINC000001591143 553979832 /nfs/dbraw/zinc/97/98/32/553979832.db2.gz GEWYZVKFCXTYSZ-UHFFFAOYSA-N -1 0 471.516 4.634 40 30 JJEBRM CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CCN(CCc3ccccc3)CC2)[C@@H]1c1ccccc1 ZINC000023352598 556048072 /nfs/dbraw/zinc/04/80/72/556048072.db2.gz HWMIFMCZYWDOFK-LJAQVGFWSA-N -1 0 479.628 4.774 40 30 JJEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1[N+](=O)[O-] ZINC000033741476 569633111 /nfs/dbraw/zinc/63/31/11/569633111.db2.gz ROFIDWJTUABVOA-ZZXKWVIFSA-N -1 0 456.798 4.705 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000033785291 569634986 /nfs/dbraw/zinc/63/49/86/569634986.db2.gz IZVJAHBFTNUTCB-UCQKPKSFSA-N -1 0 474.926 4.894 40 30 JJEBRM CC(=O)Nc1ccc(N=Nc2c(=O)n(-c3nc(C(C)(C)C)cs3)[n-]c2-c2ccccc2)cc1 ZINC000100551038 569764287 /nfs/dbraw/zinc/76/42/87/569764287.db2.gz RHNVJDUGBUYFRD-SGWCAAJKSA-N -1 0 460.563 4.618 40 30 JJEBRM COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)cc(Br)c2[O-])S1 ZINC000408721806 570027212 /nfs/dbraw/zinc/02/72/12/570027212.db2.gz ZDCDTEHTLLOSHJ-AUWJEWJLSA-N -1 0 484.169 4.817 40 30 JJEBRM O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000408741042 570032173 /nfs/dbraw/zinc/03/21/73/570032173.db2.gz JNWGNCUWNUGOMS-ACAGNQJTSA-N -1 0 454.689 4.608 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c(Cl)c1 ZINC000408742731 570032677 /nfs/dbraw/zinc/03/26/77/570032677.db2.gz SJUAXQDVTMWYEW-CGYLCNSDSA-N -1 0 471.163 4.522 40 30 JJEBRM CC(C)(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742387 570032717 /nfs/dbraw/zinc/03/27/17/570032717.db2.gz QVONXKVORLYSRM-FZJZADEZSA-N -1 0 458.381 4.513 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC ZINC000408777637 570040643 /nfs/dbraw/zinc/04/06/43/570040643.db2.gz DUEQZYMDALRAGL-WOJGMQOQSA-N -1 0 454.910 4.587 40 30 JJEBRM COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)S2)cc1 ZINC000408780736 570041532 /nfs/dbraw/zinc/04/15/32/570041532.db2.gz JHKQUJTZYQOZIN-HMAPJEAMSA-N -1 0 460.511 4.864 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000408783186 570042263 /nfs/dbraw/zinc/04/22/63/570042263.db2.gz LUIJGBNFXQLMQI-RIYZIHGNSA-N -1 0 451.693 4.878 40 30 JJEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4cc(C)cc(C)c4)C3=O)c2C)cc1 ZINC000408786015 570043064 /nfs/dbraw/zinc/04/30/64/570043064.db2.gz DZWBONLTCFCXAP-PCLIKHOPSA-N -1 0 469.541 4.942 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 ZINC000408786602 570043282 /nfs/dbraw/zinc/04/32/82/570043282.db2.gz LGKUAJROEXVAGB-JJIBRWJFSA-N -1 0 452.510 4.969 40 30 JJEBRM CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Br ZINC000408795032 570044374 /nfs/dbraw/zinc/04/43/74/570044374.db2.gz KWUJHEDZNLMDKT-XAEZOWLJSA-N -1 0 461.337 4.780 40 30 JJEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(C)n(-c2ccc(C(=O)[O-])cc2)c1C ZINC000408796549 570044546 /nfs/dbraw/zinc/04/45/46/570044546.db2.gz YNPNZKNSUBWFDF-QHCPKHFHSA-N -1 0 468.509 4.534 40 30 JJEBRM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000408800473 570045342 /nfs/dbraw/zinc/04/53/42/570045342.db2.gz MRIVMTITNRQRNX-NTEUORMPSA-N -1 0 496.144 4.987 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc1OCC ZINC000408804310 570046866 /nfs/dbraw/zinc/04/68/66/570046866.db2.gz XHUMNHAWHHVRJM-GZTJUZNOSA-N -1 0 499.361 4.696 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000408804133 570046877 /nfs/dbraw/zinc/04/68/77/570046877.db2.gz WFEUIXNCOBLEOV-WOJGMQOQSA-N -1 0 454.910 4.587 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000408806834 570047811 /nfs/dbraw/zinc/04/78/11/570047811.db2.gz BYCMNFMWAXRDQX-CXUHLZMHSA-N -1 0 461.301 4.623 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Br ZINC000408808333 570048313 /nfs/dbraw/zinc/04/83/13/570048313.db2.gz FOPUKAGEPXHKPB-OQLLNIDSSA-N -1 0 475.726 4.642 40 30 JJEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC ZINC000408818480 570051262 /nfs/dbraw/zinc/05/12/62/570051262.db2.gz VOEJTKLAHQBBMV-GZTJUZNOSA-N -1 0 499.361 4.696 40 30 JJEBRM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1Cl ZINC000408821544 570051938 /nfs/dbraw/zinc/05/19/38/570051938.db2.gz ISBJLGMMCWVREJ-JYRVWZFOSA-N -1 0 483.229 4.691 40 30 JJEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1 ZINC000408834808 570053096 /nfs/dbraw/zinc/05/30/96/570053096.db2.gz MCUVJHKTEGAJGN-KOEQRZSOSA-N -1 0 468.509 4.805 40 30 JJEBRM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OCC(=O)[O-])c(Cl)c1 ZINC000408843204 570053994 /nfs/dbraw/zinc/05/39/94/570053994.db2.gz QWBTWQVQVUYUKN-IBGZPJMESA-N -1 0 488.323 4.588 40 30 JJEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1Cl ZINC000408895268 570066860 /nfs/dbraw/zinc/06/68/60/570066860.db2.gz DJPMNTWORJWMSM-RGEXLXHISA-N -1 0 454.910 4.750 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1OC ZINC000408898954 570067913 /nfs/dbraw/zinc/06/79/13/570067913.db2.gz NKFGPCORBPKPDL-UYRXBGFRSA-N -1 0 484.936 4.759 40 30 JJEBRM COc1cc(/C=N\c2cccc(Cl)c2Cl)cc(I)c1OCC(=O)[O-] ZINC000408904975 570070406 /nfs/dbraw/zinc/07/04/06/570070406.db2.gz RIZKKEYAQIOXCR-SCDVKCJHSA-N -1 0 480.085 4.821 40 30 JJEBRM Cc1c(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000408913974 570074281 /nfs/dbraw/zinc/07/42/81/570074281.db2.gz WPDKCAYBXXSMDT-ZVHZXABRSA-N -1 0 478.483 4.675 40 30 JJEBRM CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408930982 570079985 /nfs/dbraw/zinc/07/99/85/570079985.db2.gz FSWMJMFINFOFCJ-MTDXEUNCSA-N -1 0 460.530 4.950 40 30 JJEBRM COCCCN1C(=O)/C(=C/c2cc(Br)c([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408940739 570082553 /nfs/dbraw/zinc/08/25/53/570082553.db2.gz VLBGDFNYORKYAJ-RDTAYAABSA-N -1 0 492.351 4.703 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000408984572 570091889 /nfs/dbraw/zinc/09/18/89/570091889.db2.gz RYCKTNRLGVCUGB-NVNXTCNLSA-N -1 0 461.301 4.542 40 30 JJEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCC ZINC000408987216 570092743 /nfs/dbraw/zinc/09/27/43/570092743.db2.gz FDHMFKPPCIIGFQ-UNOMPAQXSA-N -1 0 468.937 4.841 40 30 JJEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br ZINC000408988547 570093220 /nfs/dbraw/zinc/09/32/20/570093220.db2.gz RFGYOBWOWDABGM-DHDCSXOGSA-N -1 0 475.726 4.642 40 30 JJEBRM O=C([O-])c1cccc(N=C2NC(=O)/C(=C\c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)S2)c1 ZINC000408993815 570094998 /nfs/dbraw/zinc/09/49/98/570094998.db2.gz WWGIXHXFYSISSE-WQRHYEAKSA-N -1 0 478.511 4.731 40 30 JJEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(F)c4)C3=O)c2C)cc1 ZINC000409024707 570104009 /nfs/dbraw/zinc/10/40/09/570104009.db2.gz UYDZUHYXIAPLQY-OEAKJJBVSA-N -1 0 475.545 4.629 40 30 JJEBRM CCOc1c(Cl)cc(Cl)cc1C1C2=C(CCCC2=O)N(CC(=O)[O-])C2=C1C(=O)CCC2 ZINC000409041424 570107657 /nfs/dbraw/zinc/10/76/57/570107657.db2.gz JKOOPEKYCKPFHG-UHFFFAOYSA-N -1 0 464.345 4.890 40 30 JJEBRM COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409043167 570108043 /nfs/dbraw/zinc/10/80/43/570108043.db2.gz ZWZXOHLJOXUJOH-WPDGFUPNSA-N -1 0 468.325 4.686 40 30 JJEBRM C=CCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)[O-])C2=C1C(=O)CCC2 ZINC000409064567 570115853 /nfs/dbraw/zinc/11/58/53/570115853.db2.gz HMQBORFRIAEPSN-UHFFFAOYSA-N -1 0 455.938 4.793 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OC ZINC000409067989 570117173 /nfs/dbraw/zinc/11/71/73/570117173.db2.gz SAFNJJWYSQCGBC-SFQUDFHCSA-N -1 0 470.978 4.616 40 30 JJEBRM C#CCOc1cccc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)c1 ZINC000409069411 570117738 /nfs/dbraw/zinc/11/77/38/570117738.db2.gz IWLWBFILHSLFCJ-UHFFFAOYSA-N -1 0 475.585 4.859 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OC)c1OC ZINC000409070677 570118131 /nfs/dbraw/zinc/11/81/31/570118131.db2.gz OLRGMFBZWDUFHX-LFVJCYFKSA-N -1 0 498.535 4.678 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000409074110 570119311 /nfs/dbraw/zinc/11/93/11/570119311.db2.gz KFRFAZSOBPMNCX-LFVJCYFKSA-N -1 0 482.536 4.978 40 30 JJEBRM COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C1=O)OCO2 ZINC000409103968 570129472 /nfs/dbraw/zinc/12/94/72/570129472.db2.gz XRPFMHHCCURZAZ-GPCIKNGISA-N -1 0 488.521 4.926 40 30 JJEBRM COC(=O)c1ccc(C)c(/N=C/c2cc(Br)cc(I)c2[O-])c1 ZINC000409107151 570130685 /nfs/dbraw/zinc/13/06/85/570130685.db2.gz VHYGGBIYZWKPBI-UFWORHAWSA-N -1 0 474.092 4.605 40 30 JJEBRM C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000409107473 570130812 /nfs/dbraw/zinc/13/08/12/570130812.db2.gz VXTYARVIHHSSDZ-WOJGMQOQSA-N -1 0 459.907 4.848 40 30 JJEBRM CCOc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1OCC(=O)[O-] ZINC000409211510 570170030 /nfs/dbraw/zinc/17/00/30/570170030.db2.gz JOQAXUZZSRMROM-UFFVCSGVSA-N -1 0 453.276 4.521 40 30 JJEBRM C[C@@H](Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1)C(=O)[O-] ZINC000409276381 570189863 /nfs/dbraw/zinc/18/98/63/570189863.db2.gz QIYAWFIOYYIWPF-MRXNPFEDSA-N -1 0 453.454 4.544 40 30 JJEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(O[C@H](C)C(=O)[O-])c3)cc21 ZINC000409279819 570190826 /nfs/dbraw/zinc/19/08/26/570190826.db2.gz JYGAUMYKKKCUCY-MRXNPFEDSA-N -1 0 483.480 4.552 40 30 JJEBRM C[C@@H](Oc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1)C(=O)[O-] ZINC000409285957 570192527 /nfs/dbraw/zinc/19/25/27/570192527.db2.gz VENMNIIQYUGXFJ-QGZVFWFLSA-N -1 0 496.523 4.610 40 30 JJEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1O[C@@H](C)C(=O)[O-] ZINC000409286333 570192605 /nfs/dbraw/zinc/19/26/05/570192605.db2.gz VZLSBBHGWBRYAH-KRWDZBQOSA-N -1 0 463.534 4.577 40 30 JJEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)ccc1O[C@H](C)C(=O)[O-] ZINC000409286336 570192617 /nfs/dbraw/zinc/19/26/17/570192617.db2.gz VZLSBBHGWBRYAH-QGZVFWFLSA-N -1 0 463.534 4.577 40 30 JJEBRM Cc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c2ccccc2n1CC(=O)[O-] ZINC000409287891 570193092 /nfs/dbraw/zinc/19/30/92/570193092.db2.gz AIMMJXOOMYKTKL-UHFFFAOYSA-N -1 0 495.377 4.686 40 30 JJEBRM C[C@H](Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000409289959 570193650 /nfs/dbraw/zinc/19/36/50/570193650.db2.gz JFCXHFNZGCCHEW-HNNXBMFYSA-N -1 0 481.430 4.816 40 30 JJEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CCC(C(=O)[O-])(c4ccccc4)CC3)sc2C1 ZINC000408549353 570194646 /nfs/dbraw/zinc/19/46/46/570194646.db2.gz YALPEUQGEPINQK-IBGZPJMESA-N -1 0 479.646 4.828 40 30 JJEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3O[C@@H](C)C(=O)[O-])cc21 ZINC000409296583 570195415 /nfs/dbraw/zinc/19/54/15/570195415.db2.gz UFVGZCIKEHATQX-INIZCTEOSA-N -1 0 483.480 4.552 40 30 JJEBRM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409296383 570195478 /nfs/dbraw/zinc/19/54/78/570195478.db2.gz QUVRYXHMDQKWGB-UHFFFAOYSA-N -1 0 460.833 4.959 40 30 JJEBRM C[C@H](Oc1ccc(Br)cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409296658 570195581 /nfs/dbraw/zinc/19/55/81/570195581.db2.gz UQMMMTIOXQPJAT-HNNXBMFYSA-N -1 0 498.377 4.941 40 30 JJEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)[O-])c2ccccc12 ZINC000409300207 570196525 /nfs/dbraw/zinc/19/65/25/570196525.db2.gz VELBRBRILKTHOB-AWEZNQCLSA-N -1 0 481.350 4.765 40 30 JJEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1)C(=O)[O-] ZINC000409300477 570196536 /nfs/dbraw/zinc/19/65/36/570196536.db2.gz WWZWBPSWHXSFKW-MRXNPFEDSA-N -1 0 453.454 4.544 40 30 JJEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc([O-])c([N+](=O)[O-])c2)cc1C(C)C ZINC000409307853 570198429 /nfs/dbraw/zinc/19/84/29/570198429.db2.gz WOIFCXBYXNFVDG-UHFFFAOYSA-N -1 0 472.501 5.000 40 30 JJEBRM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000409312044 570199245 /nfs/dbraw/zinc/19/92/45/570199245.db2.gz JBKZDIVABHJLKB-UHFFFAOYSA-N -1 0 471.311 4.703 40 30 JJEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)[O-])c2ccccc12 ZINC000409316102 570200234 /nfs/dbraw/zinc/20/02/34/570200234.db2.gz KZNWRKLJVPQOJD-CQSZACIVSA-N -1 0 495.377 4.902 40 30 JJEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)[O-])c2ccccc12 ZINC000409316934 570200414 /nfs/dbraw/zinc/20/04/14/570200414.db2.gz RTEBHGFRZNGYPV-AWEZNQCLSA-N -1 0 481.350 4.594 40 30 JJEBRM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1cccc2ccccc21 ZINC000408591714 570209325 /nfs/dbraw/zinc/20/93/25/570209325.db2.gz KBHUHISQZDRGJL-OEAKJJBVSA-N -1 0 486.524 4.523 40 30 JJEBRM CCOC(=O)c1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1 ZINC000001021322 194004402 /nfs/dbraw/zinc/00/44/02/194004402.db2.gz IDCVLKJMSFZZPO-DJKKODMXSA-N -1 0 474.092 4.687 40 30 JJEBRM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1)c1ccc2c(c1)OCO2 ZINC000012599701 195045038 /nfs/dbraw/zinc/04/50/38/195045038.db2.gz KPIGPTRVJVMUGB-YDZHTSKRSA-N -1 0 488.909 4.614 40 30 JJEBRM C=CCOc1c(Cl)cc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OCC ZINC000003766116 519003464 /nfs/dbraw/zinc/00/34/64/519003464.db2.gz VAZNPNBFWDZNFB-LFIBNONCSA-N -1 0 481.020 4.911 40 30 JJEBRM CCOc1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1OCC(=O)[O-] ZINC000009235924 521316923 /nfs/dbraw/zinc/31/69/23/521316923.db2.gz YVQQIXYNARSIKY-JVWAILMASA-N -1 0 499.531 4.667 40 30 JJEBRM O=S(=O)([N-]/N=C\c1ccc(I)cc1)c1cc(Cl)c(Cl)cc1Cl ZINC000031669901 527203290 /nfs/dbraw/zinc/20/32/90/527203290.db2.gz HXGOGNOSGAWMCJ-WSVATBPTSA-N -1 0 489.549 4.564 40 30 JJEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000016384676 527326568 /nfs/dbraw/zinc/32/65/68/527326568.db2.gz SCIVUGRXFCLLIS-ODCIPOBUSA-N -1 0 477.193 4.521 40 30 JJEBRM CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000102636552 535424995 /nfs/dbraw/zinc/42/49/95/535424995.db2.gz ZSOAGHDHZYDHBI-HLNFITAXSA-N -1 0 491.363 4.788 40 30 JJEBRM C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000013346840 555377226 /nfs/dbraw/zinc/37/72/26/555377226.db2.gz KDDMGBGHIMIKQC-UHFFFAOYSA-N -1 0 480.590 4.904 40 30 JJEBRM C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000013346608 555377378 /nfs/dbraw/zinc/37/73/78/555377378.db2.gz OZFVPCQZKIKGAW-UHFFFAOYSA-N -1 0 480.590 4.904 40 30 JJEBRM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000013425485 555399582 /nfs/dbraw/zinc/39/95/82/555399582.db2.gz WCZPLCUXTAOLLY-QFIPXVFZSA-N -1 0 487.936 4.581 40 30 JJEBRM Cc1cc(N=NCc2cccnc2)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000013548661 555490463 /nfs/dbraw/zinc/49/04/63/555490463.db2.gz FWAAZCWWKKMKRH-ZVBGSRNCSA-N -1 0 463.133 4.524 40 30 JJEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Cl)cc1 ZINC000012562698 556056965 /nfs/dbraw/zinc/05/69/65/556056965.db2.gz LEDMHMLBGFBQKM-LPYMAVHISA-N -1 0 460.899 4.504 40 30 JJEBRM O=C1c2cccc3cccc(c32)C(=O)N1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000059503000 569606203 /nfs/dbraw/zinc/60/62/03/569606203.db2.gz WIQYSFRLFWDPAU-LSFURLLWSA-N -1 0 474.108 4.701 40 30 JJEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)c1[N+](=O)[O-] ZINC000033651854 569629655 /nfs/dbraw/zinc/62/96/55/569629655.db2.gz FOEOTPQZVHSOHP-GQCTYLIASA-N -1 0 450.407 4.669 40 30 JJEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccccc2Cl)cc1 ZINC000033737643 569632853 /nfs/dbraw/zinc/63/28/53/569632853.db2.gz IOGKNQJSTYKKCU-UCQKPKSFSA-N -1 0 474.926 4.894 40 30 JJEBRM CCOc1cc(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(CC)C2=O)c1O ZINC000100325698 569757411 /nfs/dbraw/zinc/75/74/11/569757411.db2.gz NKLWNSKSICTYND-BIQZSBNKSA-N -1 0 491.363 4.876 40 30 JJEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-] ZINC000038162405 569799570 /nfs/dbraw/zinc/79/95/70/569799570.db2.gz MDHDCEZTZFDDCV-CNHKJKLMSA-N -1 0 460.078 4.680 40 30 JJEBRM Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102863247 569825274 /nfs/dbraw/zinc/82/52/74/569825274.db2.gz RGHRGTBKBUTSJT-KMDXXIMOSA-N -1 0 469.566 4.858 40 30 JJEBRM Cc1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)[O-])o1 ZINC000408632021 569983500 /nfs/dbraw/zinc/98/35/00/569983500.db2.gz ALRCTFDJTXIFGA-NVMNQCDNSA-N -1 0 472.320 4.809 40 30 JJEBRM C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc1OC ZINC000408634030 569984916 /nfs/dbraw/zinc/98/49/16/569984916.db2.gz RCZNCILCIAOIDK-JMIUGGIZSA-N -1 0 470.503 4.545 40 30 JJEBRM C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)s1 ZINC000225796452 570022094 /nfs/dbraw/zinc/02/20/94/570022094.db2.gz QAUHYSQSZZFPAQ-UHFFFAOYSA-N -1 0 481.024 4.831 40 30 JJEBRM Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc(Br)c([O-])c(Br)c1)CCCC3 ZINC000408719502 570026333 /nfs/dbraw/zinc/02/63/33/570026333.db2.gz QVTANXWOWROMFV-ODCIPOBUSA-N -1 0 497.212 4.758 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408740130 570031745 /nfs/dbraw/zinc/03/17/45/570031745.db2.gz IPYRXFAMYDDOKG-LSCMLXDISA-N -1 0 476.539 4.512 40 30 JJEBRM N#Cc1ccccc1COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408742658 570032719 /nfs/dbraw/zinc/03/27/19/570032719.db2.gz RVCRYLXQOGZGRY-LPYMAVHISA-N -1 0 473.941 4.622 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1 ZINC000408743129 570032847 /nfs/dbraw/zinc/03/28/47/570032847.db2.gz UUQLKOYKTNKBKD-UMFTVLFGSA-N -1 0 478.371 4.883 40 30 JJEBRM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000408743124 570032866 /nfs/dbraw/zinc/03/28/66/570032866.db2.gz UUJRBFZNVQKLDW-SJGMLKTKSA-N -1 0 471.163 4.522 40 30 JJEBRM O=C(NCc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])sc2c1CCCC2 ZINC000408775100 570039964 /nfs/dbraw/zinc/03/99/64/570039964.db2.gz YWXXOHCPQWTYGR-MXAYSNPKSA-N -1 0 480.502 4.830 40 30 JJEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC ZINC000408782605 570042079 /nfs/dbraw/zinc/04/20/79/570042079.db2.gz XAGWOWYODSSHNC-LDADJPATSA-N -1 0 469.335 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