smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000102486155 130140284 /nfs/dbraw/zinc/14/02/84/130140284.db2.gz RWPXSUZSKJTTBX-MRJHHRETSA-N -1 3 464.543 4.712 50 30 JJEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000102503714 130157843 /nfs/dbraw/zinc/15/78/43/130157843.db2.gz GILJZLULQVBKND-JBCNATCCSA-N -1 3 494.569 4.720 50 30 JJEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)nc2c(C)c1 ZINC000102653891 130233246 /nfs/dbraw/zinc/23/32/46/130233246.db2.gz QUHXDPHFRMYLDR-BUANBSPESA-N -1 3 499.548 4.706 50 30 JJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102676856 130235849 /nfs/dbraw/zinc/23/58/49/130235849.db2.gz NAFOZZBRUPLHKD-PMLJWHLSSA-N -1 3 475.570 4.920 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000102726950 130271575 /nfs/dbraw/zinc/27/15/75/130271575.db2.gz ZRMPAYZTFFYZAR-AYWGPLOBSA-N -1 3 476.529 4.924 50 30 JJEAHM CCCCCCCNC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccco1 ZINC000102775880 130298634 /nfs/dbraw/zinc/29/86/34/130298634.db2.gz JJPUPRRBMJFZML-GOSISDBHSA-N -1 3 471.417 4.538 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102873908 130345745 /nfs/dbraw/zinc/34/57/45/130345745.db2.gz DGKIJJXDSSOQAK-NPJIAGGLSA-N -1 3 489.524 4.737 50 30 JJEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(C3CC3)s2)c1 ZINC000003550920 518817775 /nfs/dbraw/zinc/81/77/75/518817775.db2.gz IPRAZZMGEFSZAK-UHFFFAOYSA-N -1 3 474.995 4.703 50 30 JJEAHM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009243048 519048573 /nfs/dbraw/zinc/04/85/73/519048573.db2.gz RJGLNLRHLPIHNH-OAQYLSRUSA-N -1 3 476.554 4.995 50 30 JJEAHM C=CCSc1nnc2c(n1)OC(=C([O-])c1ccccc1OC)Nc1ccc(Br)cc1-2 ZINC000003461564 519092689 /nfs/dbraw/zinc/09/26/89/519092689.db2.gz SHZZFQBLTMXPAI-FQEVSTJZSA-N -1 3 485.363 4.601 50 30 JJEAHM C=CCc1cccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1[O-] ZINC000015834073 519143362 /nfs/dbraw/zinc/14/33/62/519143362.db2.gz XICISNLSZZLBCO-XMMPIXPASA-N -1 3 490.563 4.644 50 30 JJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000010128061 520258558 /nfs/dbraw/zinc/25/85/58/520258558.db2.gz PBEHSIOTUKGCPW-SFHVURJKSA-N -1 3 471.435 4.543 50 30 JJEAHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(Br)c1[O-] ZINC000009261387 520623928 /nfs/dbraw/zinc/62/39/28/520623928.db2.gz CUGGGRXYVHNWGM-CEOOYPSPSA-N -1 3 477.380 4.804 50 30 JJEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009042853 520773891 /nfs/dbraw/zinc/77/38/91/520773891.db2.gz QDYRGDVQDRWARB-OAQYLSRUSA-N -1 3 464.543 4.956 50 30 JJEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000009559965 520776238 /nfs/dbraw/zinc/77/62/38/520776238.db2.gz JPMIOTALOCHLIX-OLZOCXBDSA-N -1 3 462.365 4.619 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009458769 520880208 /nfs/dbraw/zinc/88/02/08/520880208.db2.gz NTWRUAVPGUUHGR-QHCPKHFHSA-N -1 3 474.469 4.785 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009271531 520883922 /nfs/dbraw/zinc/88/39/22/520883922.db2.gz DYNYZJVXPLCZKN-NRFANRHFSA-N -1 3 464.543 4.950 50 30 JJEAHM CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2Cc2ccco2)cc1OC ZINC000016741312 520896615 /nfs/dbraw/zinc/89/66/15/520896615.db2.gz VZMROGVHSMXOBB-QFIPXVFZSA-N -1 3 451.475 4.839 50 30 JJEAHM CCOC(=O)[C@@]([N-]c1ccc(C(F)(F)F)cc1)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000003103252 521350026 /nfs/dbraw/zinc/35/00/26/521350026.db2.gz VSEADJKMLVOIJN-QGZVFWFLSA-N -1 3 452.326 4.508 50 30 JJEAHM COc1cc(Br)c([O-])c(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)c1 ZINC000033291053 522023814 /nfs/dbraw/zinc/02/38/14/522023814.db2.gz UWJDSHZSVFXCPN-VGOFMYFVSA-N -1 3 484.169 4.817 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@@H]2c2cccs2)nc1C ZINC000016275872 522420112 /nfs/dbraw/zinc/42/01/12/522420112.db2.gz WDPBZXKEZRWQOW-KRWDZBQOSA-N -1 3 468.556 4.699 50 30 JJEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000009043066 522918570 /nfs/dbraw/zinc/91/85/70/522918570.db2.gz MZGNDRCLTHMWQS-OAQYLSRUSA-N -1 3 494.569 4.877 50 30 JJEAHM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000009043063 522954240 /nfs/dbraw/zinc/95/42/40/522954240.db2.gz MZGNDRCLTHMWQS-NRFANRHFSA-N -1 3 494.569 4.877 50 30 JJEAHM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009271294 522954815 /nfs/dbraw/zinc/95/48/15/522954815.db2.gz BKEANCAGURPNLO-FQEVSTJZSA-N -1 3 450.516 4.565 50 30 JJEAHM COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(c4nc(C)c(C)s4)[C@@H]3c3ccco3)oc21 ZINC000001052676 524258285 /nfs/dbraw/zinc/25/82/85/524258285.db2.gz WBZXYKBWZYFIBA-GOSISDBHSA-N -1 3 450.472 4.891 50 30 JJEAHM COc1ccc(Nc2nc(N=NCc3ccc(F)cc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921163 524719400 /nfs/dbraw/zinc/71/94/00/524719400.db2.gz GNVXNBZDNCSNRF-AFUMVMLFSA-N -1 3 474.456 4.861 50 30 JJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006016962 526026512 /nfs/dbraw/zinc/02/65/12/526026512.db2.gz KVABQEHWWIGMIB-DEOSSOPVSA-N -1 3 490.581 4.549 50 30 JJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006016962 526026524 /nfs/dbraw/zinc/02/65/24/526026524.db2.gz KVABQEHWWIGMIB-DEOSSOPVSA-N -1 3 490.581 4.549 50 30 JJEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000009088980 526270162 /nfs/dbraw/zinc/27/01/62/526270162.db2.gz LVMJWFUWRWJSRU-FQEVSTJZSA-N -1 3 450.288 4.938 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000000625470 553713878 /nfs/dbraw/zinc/71/38/78/553713878.db2.gz WZYDUMXYHQUGPB-DEOSSOPVSA-N -1 3 459.498 4.804 50 30 JJEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000000625470 553713880 /nfs/dbraw/zinc/71/38/80/553713880.db2.gz WZYDUMXYHQUGPB-DEOSSOPVSA-N -1 3 459.498 4.804 50 30 JJEAHM COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000000688917 553758353 /nfs/dbraw/zinc/75/83/53/553758353.db2.gz NUIGQLYLOYWVAZ-QHCPKHFHSA-N -1 3 467.949 4.808 50 30 JJEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000000836114 553791726 /nfs/dbraw/zinc/79/17/26/553791726.db2.gz VUZMQDYNFPBTFX-MRXNPFEDSA-N -1 3 451.114 4.701 50 30 JJEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000000836114 553791728 /nfs/dbraw/zinc/79/17/28/553791728.db2.gz VUZMQDYNFPBTFX-MRXNPFEDSA-N -1 3 451.114 4.701 50 30 JJEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001186072 553930661 /nfs/dbraw/zinc/93/06/61/553930661.db2.gz RZSLDOCKYHEUIR-USXRGHEGSA-N -1 3 456.454 4.786 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001186072 553930663 /nfs/dbraw/zinc/93/06/63/553930663.db2.gz RZSLDOCKYHEUIR-USXRGHEGSA-N -1 3 456.454 4.786 50 30 JJEAHM C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc(Br)ccc1[O-] ZINC000002857696 554384318 /nfs/dbraw/zinc/38/43/18/554384318.db2.gz MSZOTUYRISLQIJ-AWEZNQCLSA-N -1 3 473.396 4.569 50 30 JJEAHM C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000002858739 554385368 /nfs/dbraw/zinc/38/53/68/554385368.db2.gz LNFSTYLEPUZNPM-UHFFFAOYSA-N -1 3 460.353 4.678 50 30 JJEAHM CCC(=C([O-])NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2cc(OC)ccc12)c1ccccc1 ZINC000008758377 554660272 /nfs/dbraw/zinc/66/02/72/554660272.db2.gz WELXLVQYVVGYTG-QHCPKHFHSA-N -1 3 484.604 4.904 50 30 JJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000008837657 554738855 /nfs/dbraw/zinc/73/88/55/554738855.db2.gz SXVZBPHUDKWVIM-FQEVSTJZSA-N -1 3 450.516 4.560 50 30 JJEAHM CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N([O-])C(=O)NC2CCCCC2)cc1 ZINC000008951457 554834395 /nfs/dbraw/zinc/83/43/95/554834395.db2.gz WNPZIBPXNGVTGM-RSZPVBOMSA-N -1 3 452.671 4.914 50 30 JJEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000009560050 555355993 /nfs/dbraw/zinc/35/59/93/555355993.db2.gz DBMAUUHZIIONQK-RHSMWYFYSA-N -1 3 486.362 4.566 50 30 JJEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000013570304 555508383 /nfs/dbraw/zinc/50/83/83/555508383.db2.gz MEFOMXNKVRMVGR-QHCPKHFHSA-N -1 3 460.486 4.648 50 30 JJEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000013940961 555652161 /nfs/dbraw/zinc/65/21/61/555652161.db2.gz BEQQSKJCJFDMOE-DKIOLRDMSA-N -1 3 456.926 4.675 50 30 JJEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1cccc(Cl)c1 ZINC000020309119 555765656 /nfs/dbraw/zinc/76/56/56/555765656.db2.gz HHCUJNBRZDYWRR-QFIPXVFZSA-N -1 3 464.949 4.729 50 30 JJEAHM Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018008608 556275750 /nfs/dbraw/zinc/27/57/50/556275750.db2.gz RGHRGTBKBUTSJT-VXNXHJTFSA-N -1 3 469.566 4.858 50 30 JJEAHM N=C(NN=Cc1c([O-])ccc2ccccc21)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000018010300 556276221 /nfs/dbraw/zinc/27/62/21/556276221.db2.gz VDVZHJWKWWVVPB-PBWVZGNXSA-N -1 3 487.368 4.776 50 30 JJEAHM COc1cc(OC)c([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195817 556302709 /nfs/dbraw/zinc/30/27/09/556302709.db2.gz HTQQOPDYCINPMV-JOCHJYFZSA-N -1 3 475.545 4.804 50 30 JJEAHM COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000019536340 556353442 /nfs/dbraw/zinc/35/34/42/556353442.db2.gz KEBUZUGVUCPRMP-QFIPXVFZSA-N -1 3 498.373 4.875 50 30 JJEAHM CC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2cc(C)c3ccccc3n2)CC1 ZINC000031807302 556405121 /nfs/dbraw/zinc/40/51/21/556405121.db2.gz YSRZOCOVWFNKJA-RUZDIDTESA-N -1 3 457.534 4.580 50 30 JJEAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N(C)Cc3cccc(C#N)c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000032809527 556499396 /nfs/dbraw/zinc/49/93/96/556499396.db2.gz XCCATJIXDZOTKK-UHFFFAOYSA-N -1 3 450.520 4.521 50 30 JJEAHM [O-]c1cc(Br)ccc1CN=Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1 ZINC000008453804 569591349 /nfs/dbraw/zinc/59/13/49/569591349.db2.gz PHNNLWZGZPJOOC-LFVJCYFKSA-N -1 3 488.434 4.547 50 30 JJEAHM [O-]c1cc(Br)ccc1C=NN=c1nc(N2CCCCCC2)[nH]c(N2CCCCCC2)n1 ZINC000008453804 569591350 /nfs/dbraw/zinc/59/13/50/569591350.db2.gz PHNNLWZGZPJOOC-LFVJCYFKSA-N -1 3 488.434 4.547 50 30 JJEAHM COc1cc([C@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2ccc(OC(F)F)cc2)ccc1OC(F)F ZINC000062621080 569613545 /nfs/dbraw/zinc/61/35/45/569613545.db2.gz RCEFRQKQPQOLMC-SFHVURJKSA-N -1 3 481.398 4.777 50 30 JJEAHM COc1cc([C@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2ccc(OC(F)F)cc2)ccc1OC(F)F ZINC000062621080 569613547 /nfs/dbraw/zinc/61/35/47/569613547.db2.gz RCEFRQKQPQOLMC-SFHVURJKSA-N -1 3 481.398 4.777 50 30 JJEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(CC(C)C)cc3)cc2)nc1 ZINC000065063538 569656829 /nfs/dbraw/zinc/65/68/29/569656829.db2.gz LHPRKDYHTZVVBR-UHFFFAOYSA-N -1 3 465.575 4.789 50 30 JJEAHM CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000100747821 569768687 /nfs/dbraw/zinc/76/86/87/569768687.db2.gz YZOLOBOFIHOMDO-NRFANRHFSA-N -1 3 489.410 4.534 50 30 JJEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069926 569781128 /nfs/dbraw/zinc/78/11/28/569781128.db2.gz JJVHGVSSKMYLAW-YDJIHCHBSA-N -1 3 450.288 4.781 50 30 JJEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000101287655 569789416 /nfs/dbraw/zinc/78/94/16/569789416.db2.gz ZSGWHQORAKYAKY-NXLSWJSLSA-N -1 3 456.498 4.671 50 30 JJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000104081150 569840556 /nfs/dbraw/zinc/84/05/56/569840556.db2.gz ZNQDJCHIGGMQAQ-ZHHPLPSFSA-N -1 3 476.916 4.933 50 30 JJEAHM Cc1ccc2nc(NC(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]3OC(=O)c4ccccc43)sc2c1 ZINC000198723568 569873891 /nfs/dbraw/zinc/87/38/91/569873891.db2.gz KFRQRZCLHLHXJP-SGMGCHRDSA-N -1 3 496.544 4.923 50 30 JJEAHM Cc1ccc2nc(NC(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]3OC(=O)c4ccccc43)sc2c1 ZINC000198723568 569873892 /nfs/dbraw/zinc/87/38/92/569873892.db2.gz KFRQRZCLHLHXJP-SGMGCHRDSA-N -1 3 496.544 4.923 50 30 JJEAHM CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000226873245 570039105 /nfs/dbraw/zinc/03/91/05/570039105.db2.gz CZXINPNTHRBICH-OYUWMTPXSA-N -1 3 497.551 4.797 50 30 JJEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1ccco1)CCCC2 ZINC000238923650 570047916 /nfs/dbraw/zinc/04/79/16/570047916.db2.gz PEKOAXRGSBGSSR-PWRODBHTSA-N -1 3 479.945 4.796 50 30 JJEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccccc1)CCCC2 ZINC000238950429 570048218 /nfs/dbraw/zinc/04/82/18/570048218.db2.gz XZNBMIFJAYRVKG-DNVJHFABSA-N -1 3 455.539 4.550 50 30 JJEAHM CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(Cl)c([O-])c(OCC)c3)C(=O)N2C)cc1 ZINC000252626937 570088562 /nfs/dbraw/zinc/08/85/62/570088562.db2.gz RIRRXDQSRCTWKV-IWNQXXOGSA-N -1 3 460.939 4.855 50 30 JJEAHM CCOC(=O)c1ccc(Nc2nc3c(c(C)n2)N[C@@H]([S-])N3c2ccc(C(=O)OCC)cc2)cc1 ZINC000334162552 570184960 /nfs/dbraw/zinc/18/49/60/570184960.db2.gz AEFCVFSBWKCFES-XMMPIXPASA-N -1 3 479.562 4.659 50 30 JJEAHM C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)c([O-])c(OC)c1)Nc1ccccc1-2 ZINC000002978292 194192103 /nfs/dbraw/zinc/19/21/03/194192103.db2.gz WVPIARZCEUXXGG-GOSISDBHSA-N -1 3 473.352 4.797 50 30 JJEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102401857 130125959 /nfs/dbraw/zinc/12/59/59/130125959.db2.gz VWZGSJPVTCAJQH-MRJHHRETSA-N -1 3 462.527 4.664 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102486105 130140253 /nfs/dbraw/zinc/14/02/53/130140253.db2.gz HWLLAWFDHIYODX-MOBKVPTQSA-N -1 3 494.569 4.802 50 30 JJEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102507864 130162046 /nfs/dbraw/zinc/16/20/46/130162046.db2.gz QATSRKOTWLCNHS-JBCNATCCSA-N -1 3 464.543 4.794 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102516381 130169364 /nfs/dbraw/zinc/16/93/64/130169364.db2.gz FSKDYTCBPWHDRV-NXLSWJSLSA-N -1 3 459.498 4.729 50 30 JJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102525372 130177821 /nfs/dbraw/zinc/17/78/21/130177821.db2.gz SSXNQIBRFNMZNW-HOGKFDNTSA-N -1 3 472.522 4.940 50 30 JJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102539748 130194795 /nfs/dbraw/zinc/19/47/95/130194795.db2.gz YVRIUEQKNRAJSB-NXLSWJSLSA-N -1 3 474.513 4.514 50 30 JJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102608671 130222887 /nfs/dbraw/zinc/22/28/87/130222887.db2.gz APRNLYHPXBFAID-MRJHHRETSA-N -1 3 491.569 4.542 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000102801176 130310211 /nfs/dbraw/zinc/31/02/11/130310211.db2.gz VAYMBQJRERSISI-MRJHHRETSA-N -1 3 494.569 4.802 50 30 JJEAHM C=CCSc1nnc2c(n1)OC(=C([O-])c1ccccc1OC)Nc1ccc(Br)cc1-2 ZINC000003461568 519093350 /nfs/dbraw/zinc/09/33/50/519093350.db2.gz SHZZFQBLTMXPAI-HXUWFJFHSA-N -1 3 485.363 4.601 50 30 JJEAHM CCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(CC)cc3)cc2c1[O-] ZINC000003032048 520055678 /nfs/dbraw/zinc/05/56/78/520055678.db2.gz LPFZNEJJHLRIGW-UHFFFAOYSA-N -1 3 483.634 4.616 50 30 JJEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020649817 520416678 /nfs/dbraw/zinc/41/66/78/520416678.db2.gz QNOYHQPOTBJPMQ-JMIUGGIZSA-N -1 3 474.351 4.869 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009302059 520884712 /nfs/dbraw/zinc/88/47/12/520884712.db2.gz MIJIDWUDQLPAMK-NRFANRHFSA-N -1 3 480.542 4.656 50 30 JJEAHM CCN1CCN(c2ccc(/N=C/c3cc(Br)c([O-])c(Br)c3)cc2)CC1 ZINC000009934836 521697652 /nfs/dbraw/zinc/69/76/52/521697652.db2.gz XDPWOQSFSUSBBG-LPYMAVHISA-N -1 3 467.205 4.810 50 30 JJEAHM COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(Br)c1[O-] ZINC000009067883 522003020 /nfs/dbraw/zinc/00/30/20/522003020.db2.gz ANLOIGVTACEISF-IFRROFPPSA-N -1 3 474.167 4.900 50 30 JJEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012409826 522930809 /nfs/dbraw/zinc/93/08/09/522930809.db2.gz DEKWPOHLNHIAFT-ASSNKEHSSA-N -1 3 482.924 4.728 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000009065347 523569695 /nfs/dbraw/zinc/56/96/95/523569695.db2.gz YUGHKNQUKOSREU-FQEVSTJZSA-N -1 3 480.542 4.569 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2OC)cc1 ZINC000009301925 523569963 /nfs/dbraw/zinc/56/99/63/523569963.db2.gz TYVFELBHTBBKTA-FQEVSTJZSA-N -1 3 450.516 4.560 50 30 JJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000009110281 526354074 /nfs/dbraw/zinc/35/40/74/526354074.db2.gz HAHFCFVAACQRDT-NRFANRHFSA-N -1 3 491.569 4.698 50 30 JJEAHM N=C(NN=Cc1c([O-])ccc2ccccc21)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000002975452 526826001 /nfs/dbraw/zinc/82/60/01/526826001.db2.gz VDVZHJWKWWVVPB-ZKAWIHBPSA-N -1 3 487.368 4.776 50 30 JJEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000102732696 535417523 /nfs/dbraw/zinc/41/75/23/535417523.db2.gz ZDVRBWICCFNGOK-SBXHHDGASA-N -1 3 458.514 4.894 50 30 JJEAHM COc1c([O-])ccc([C@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-] ZINC000000696028 553760169 /nfs/dbraw/zinc/76/01/69/553760169.db2.gz YBBIMJGHLRBCQH-HSZRJFAPSA-N -1 3 487.512 4.618 50 30 JJEAHM CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000819871 553785874 /nfs/dbraw/zinc/78/58/74/553785874.db2.gz ACGWKFIIDBMNER-GOSISDBHSA-N -1 3 478.383 4.721 50 30 JJEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 ZINC000000836112 553791703 /nfs/dbraw/zinc/79/17/03/553791703.db2.gz VUZMQDYNFPBTFX-INIZCTEOSA-N -1 3 451.114 4.701 50 30 JJEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 ZINC000000836112 553791704 /nfs/dbraw/zinc/79/17/04/553791704.db2.gz VUZMQDYNFPBTFX-INIZCTEOSA-N -1 3 451.114 4.701 50 30 JJEAHM O=C1[N-]/C(=N\N=C\c2ccccc2OC(F)F)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000001452952 553974101 /nfs/dbraw/zinc/97/41/01/553974101.db2.gz HCFKCVPPKKUMMP-BYXSLANXSA-N -1 3 457.474 4.767 50 30 JJEAHM CCOC(=O)[C@@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)c1c(F)cccc1F)C(F)(F)F ZINC000002050587 554010776 /nfs/dbraw/zinc/01/07/76/554010776.db2.gz PNEMSQUSXOAYCU-QGZVFWFLSA-N -1 3 470.316 4.647 50 30 JJEAHM COc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000002192575 554087780 /nfs/dbraw/zinc/08/77/80/554087780.db2.gz WDZHYHCALNQHRT-QHCPKHFHSA-N -1 3 483.948 4.644 50 30 JJEAHM C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21 ZINC000002265099 554124629 /nfs/dbraw/zinc/12/46/29/554124629.db2.gz BZNNKKPAOSLVSS-UPKQYBOFSA-N -1 3 478.556 4.506 50 30 JJEAHM C=CCSc1nnc([N-]C(=O)c2sc3nc(-c4cccc(OC)c4)ccc3c2N)s1 ZINC000002276473 554129162 /nfs/dbraw/zinc/12/91/62/554129162.db2.gz RFJLLMRSYCOCNF-UHFFFAOYSA-N -1 3 455.590 4.936 50 30 JJEAHM COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1Cl ZINC000002651381 554267474 /nfs/dbraw/zinc/26/74/74/554267474.db2.gz UEFLQPASYCQICB-UHFFFAOYSA-N -1 3 476.341 4.927 50 30 JJEAHM CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1[O-] ZINC000002772561 554337797 /nfs/dbraw/zinc/33/77/97/554337797.db2.gz FYOUUZQAHMPWHP-UHFFFAOYSA-N -1 3 480.298 4.524 50 30 JJEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(Cn3cc(Cl)cn3)o1)CCCCC2 ZINC000002793031 554348612 /nfs/dbraw/zinc/34/86/12/554348612.db2.gz GKEATOCMFPKSIK-UHFFFAOYSA-N -1 3 459.984 4.507 50 30 JJEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(-c3ccccc3[N+](=O)[O-])o1)CCCC2 ZINC000002881049 554402973 /nfs/dbraw/zinc/40/29/73/554402973.db2.gz DNCMAJPAKMLNLG-UHFFFAOYSA-N -1 3 452.517 4.794 50 30 JJEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000008817682 554700743 /nfs/dbraw/zinc/70/07/43/554700743.db2.gz BPRFZFMKBKJKNA-NRFANRHFSA-N -1 3 464.543 4.950 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000008818116 554701647 /nfs/dbraw/zinc/70/16/47/554701647.db2.gz RLBNBJUKPLCPIU-HXUWFJFHSA-N -1 3 450.516 4.647 50 30 JJEAHM Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2n[n-]c(-c3cccs3)n2)c1C#N ZINC000009221098 554990200 /nfs/dbraw/zinc/99/02/00/554990200.db2.gz ADPFIOIDFPABEC-UHFFFAOYSA-N -1 3 452.540 4.682 50 30 JJEAHM N#Cc1ccsc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-][C@H]2CCCc3ccccc32)c1 ZINC000009222425 554991397 /nfs/dbraw/zinc/99/13/97/554991397.db2.gz UELFQRCKEWVARN-IBGZPJMESA-N -1 3 471.991 4.881 50 30 JJEAHM N#Cc1ccc(CSc2nnc([N-]C(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)s2)cc1 ZINC000009510089 555299034 /nfs/dbraw/zinc/29/90/34/555299034.db2.gz JNQMKSWGBBJBBV-UHFFFAOYSA-N -1 3 480.575 4.853 50 30 JJEAHM Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2n[n-]c(COc3ccccc3C)n2)c1C#N ZINC000012534778 556006994 /nfs/dbraw/zinc/00/69/94/556006994.db2.gz AABWQETUSGRKOE-UHFFFAOYSA-N -1 3 490.564 4.841 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016729545 556155196 /nfs/dbraw/zinc/15/51/96/556155196.db2.gz KSSLRCAGWQPXLC-HXUWFJFHSA-N -1 3 462.527 4.754 50 30 JJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000027022164 556271347 /nfs/dbraw/zinc/27/13/47/556271347.db2.gz NGHUHZDSXBBESQ-SFHVURJKSA-N -1 3 451.573 4.914 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc(Cl)c2)cc1OC ZINC000018196952 556303458 /nfs/dbraw/zinc/30/34/58/556303458.db2.gz CRLQZPZVJYKJLG-XOBRGWDASA-N -1 3 451.910 4.744 50 30 JJEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O ZINC000018197534 556304114 /nfs/dbraw/zinc/30/41/14/556304114.db2.gz LAFZSDARUXXRKZ-HJPURHCSSA-N -1 3 485.565 4.900 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019637667 556359040 /nfs/dbraw/zinc/35/90/40/556359040.db2.gz SEEPWMFWZIKLBQ-OYHNWAKOSA-N -1 3 453.922 4.589 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000019638220 556359060 /nfs/dbraw/zinc/35/90/60/556359060.db2.gz NDBXXDZBQSWCQS-QRQCRPRQSA-N -1 3 498.373 4.698 50 30 biogenic,in-vitro JJEAHM N#Cc1cccc(NC(=O)CSc2nc3cc(S(=O)(=O)[N-]c4ccccc4Cl)ccc3o2)c1 ZINC000032741657 556481464 /nfs/dbraw/zinc/48/14/64/556481464.db2.gz BITGHWTYIGEFSF-UHFFFAOYSA-N -1 3 498.973 4.884 50 30 JJEAHM N#Cc1c(Cl)cccc1N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000008710604 569595755 /nfs/dbraw/zinc/59/57/55/569595755.db2.gz UQXUTGGYFXTIFC-UHFFFAOYSA-N -1 3 468.007 4.560 50 30 JJEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000008723918 569599429 /nfs/dbraw/zinc/59/94/29/569599429.db2.gz AYYPWGYDHICGQH-UHFFFAOYSA-N -1 3 482.462 4.706 50 30 JJEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000101313683 569792123 /nfs/dbraw/zinc/79/21/23/569792123.db2.gz QEDRSPWFUBFUGV-IUOUCKIRSA-N -1 3 474.538 4.658 50 30 JJEAHM CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000102767409 569823220 /nfs/dbraw/zinc/82/32/20/569823220.db2.gz CZXINPNTHRBICH-ZONZVBGPSA-N -1 3 497.551 4.797 50 30 JJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000104081153 569840526 /nfs/dbraw/zinc/84/05/26/569840526.db2.gz ZNQDJCHIGGMQAQ-AYWGPLOBSA-N -1 3 476.916 4.933 50 30 JJEAHM COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(Br)c1[O-] ZINC000243893016 570054053 /nfs/dbraw/zinc/05/40/53/570054053.db2.gz ANLOIGVTACEISF-UHFFFAOYSA-N -1 3 474.167 4.900 50 30 JJEAHM Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(Cl)cc2)CC2CCC(C(=O)N[O-])CC2)c(C)c1 ZINC000020665222 195198427 /nfs/dbraw/zinc/19/84/27/195198427.db2.gz HFYTVWQKINZUDR-UHFFFAOYSA-N -1 3 479.042 4.768 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102799261 130308155 /nfs/dbraw/zinc/30/81/55/130308155.db2.gz WWQKRXCBNKCITH-WOOAAIBNSA-N -1 3 462.527 4.563 50 30 JJEAHM C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cc(Cl)ccc3Cl)o2)cc1 ZINC000016047599 518772542 /nfs/dbraw/zinc/77/25/42/518772542.db2.gz XDQDGIICMAUTGR-UHFFFAOYSA-N -1 3 493.372 4.658 50 30 JJEAHM C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C([O-])=C(C#N)c2ccccn2)c1 ZINC000009282907 518814021 /nfs/dbraw/zinc/81/40/21/518814021.db2.gz OCIWJJLOEIJUJR-NRFANRHFSA-N -1 3 481.961 4.615 50 30 JJEAHM C=CCn1c(COc2ccccc2F)nnc1SCc1cc(=O)oc2cc([O-])c(CC)cc12 ZINC000009544505 519190019 /nfs/dbraw/zinc/19/00/19/519190019.db2.gz SRKVXAKSVXCGDE-UHFFFAOYSA-N -1 3 467.522 4.849 50 30 JJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000012487743 520331721 /nfs/dbraw/zinc/33/17/21/520331721.db2.gz QWCMPDSDUTVZMW-XMMPIXPASA-N -1 3 458.514 4.970 50 30 JJEAHM CCOC(=O)C(=N[N-]c1ccc(Cl)cc1Cl)C(=O)CSc1nc(C)c(C)c(C)c1C#N ZINC000012369772 520394078 /nfs/dbraw/zinc/39/40/78/520394078.db2.gz ZDUQYWKIRBVZNG-ZXVVBBHZSA-N -1 3 479.389 4.878 50 30 JJEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009507083 520421967 /nfs/dbraw/zinc/42/19/67/520421967.db2.gz XKFBJGBYHOUGTR-HSZRJFAPSA-N -1 3 462.502 4.872 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009177949 520649302 /nfs/dbraw/zinc/64/93/02/520649302.db2.gz ORZVEJGMBRVELU-AYWGPLOBSA-N -1 3 470.997 4.891 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009312136 520880935 /nfs/dbraw/zinc/88/09/35/520880935.db2.gz QLVMRCJQYYYWDW-VWLOTQADSA-N -1 3 489.524 4.894 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009135492 520880988 /nfs/dbraw/zinc/88/09/88/520880988.db2.gz HCIXHNGKGKUQSK-JOCHJYFZSA-N -1 3 494.569 4.959 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009375278 521034002 /nfs/dbraw/zinc/03/40/02/521034002.db2.gz BBSBVBVHQRJRPT-DEOSSOPVSA-N -1 3 459.498 4.885 50 30 JJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009375278 521034003 /nfs/dbraw/zinc/03/40/03/521034003.db2.gz BBSBVBVHQRJRPT-DEOSSOPVSA-N -1 3 459.498 4.885 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009413926 521034029 /nfs/dbraw/zinc/03/40/29/521034029.db2.gz JXKUGMJAJBEDHL-CFRJWTBHSA-N -1 3 471.509 4.982 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009087246 521482424 /nfs/dbraw/zinc/48/24/24/521482424.db2.gz XQDNMEHYSULMPG-XMMPIXPASA-N -1 3 487.508 4.663 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000009185676 522418387 /nfs/dbraw/zinc/41/83/87/522418387.db2.gz WEVGWETYUWHNQA-IBGZPJMESA-N -1 3 462.527 4.638 50 30 JJEAHM COc1cc([C@@H]2C(=C([O-])c3cc(C)ccc3C)C(=O)C(=O)N2c2nccs2)cc(OC)c1OC ZINC000016736876 522920330 /nfs/dbraw/zinc/92/03/30/522920330.db2.gz PCJZNASYUMXRKK-HXUWFJFHSA-N -1 3 480.542 4.569 50 30 JJEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012409827 522965046 /nfs/dbraw/zinc/96/50/46/522965046.db2.gz DEKWPOHLNHIAFT-LRTDBIEQSA-N -1 3 482.924 4.728 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009380586 523565842 /nfs/dbraw/zinc/56/58/42/523565842.db2.gz MZZFWZIWTGRVBX-DEOSSOPVSA-N -1 3 475.497 4.504 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000009065345 523569401 /nfs/dbraw/zinc/56/94/01/523569401.db2.gz YUGHKNQUKOSREU-HXUWFJFHSA-N -1 3 480.542 4.569 50 30 JJEAHM C[C@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000020647987 524092856 /nfs/dbraw/zinc/09/28/56/524092856.db2.gz NFHBZUFCQQQRSL-DGKJUAPTSA-N -1 3 486.362 4.869 50 30 JJEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009123654 524386000 /nfs/dbraw/zinc/38/60/00/524386000.db2.gz QBSCOHIXYSTFCB-NWEVARLASA-N -1 3 456.454 4.786 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009123654 524386004 /nfs/dbraw/zinc/38/60/04/524386004.db2.gz QBSCOHIXYSTFCB-NWEVARLASA-N -1 3 456.454 4.786 50 30 JJEAHM Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2ccc([O-])c(I)c2)S1 ZINC000009907468 524721329 /nfs/dbraw/zinc/72/13/29/524721329.db2.gz NIYBQSQESULABR-CHHVJCJISA-N -1 3 470.719 4.850 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2cccnc2)cc1 ZINC000000720808 553772465 /nfs/dbraw/zinc/77/24/65/553772465.db2.gz KGMSJQXBPNJDQL-NRFANRHFSA-N -1 3 479.330 4.944 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000000861451 553802381 /nfs/dbraw/zinc/80/23/81/553802381.db2.gz YHUZSEZJRZPRTL-WNSKOXEYSA-N -1 3 483.948 4.597 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000000970448 553887170 /nfs/dbraw/zinc/88/71/70/553887170.db2.gz VJMSYFNLWOSJEZ-XMMPIXPASA-N -1 3 471.509 4.963 50 30 JJEAHM CCCCOC1([N-]S(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl ZINC000002053445 554012391 /nfs/dbraw/zinc/01/23/91/554012391.db2.gz CIAQDSKCNJHJNY-UHFFFAOYSA-N -1 3 473.205 4.747 50 30 JJEAHM COc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000002192574 554087789 /nfs/dbraw/zinc/08/77/89/554087789.db2.gz WDZHYHCALNQHRT-HSZRJFAPSA-N -1 3 483.948 4.644 50 30 JJEAHM CCN1C(=O)/C(=C\c2cc(I)c([O-])c(OC)c2)S/C1=N/c1ccccc1 ZINC000008452085 554597954 /nfs/dbraw/zinc/59/79/54/554597954.db2.gz GQHHRHLEWIIWCT-XKOOYEHJSA-N -1 3 480.327 4.629 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008893127 554781646 /nfs/dbraw/zinc/78/16/46/554781646.db2.gz CPXKOGVMGTUXPU-OAQYLSRUSA-N -1 3 464.543 4.950 50 30 JJEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000009560049 555355949 /nfs/dbraw/zinc/35/59/49/555355949.db2.gz DBMAUUHZIIONQK-PBHICJAKSA-N -1 3 486.362 4.566 50 30 JJEAHM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1[O-] ZINC000009560036 555355974 /nfs/dbraw/zinc/35/59/74/555355974.db2.gz PPUQCOVGSSLGEV-GXTWGEPZSA-N -1 3 476.754 4.821 50 30 JJEAHM COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000019901263 555535386 /nfs/dbraw/zinc/53/53/86/555535386.db2.gz YRGDJMNKAWUAOU-NRFANRHFSA-N -1 3 458.986 4.671 50 30 JJEAHM CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000013757103 555610848 /nfs/dbraw/zinc/61/08/48/555610848.db2.gz IUHQJWIGGWCVJW-RSFOSLOZSA-N -1 3 459.012 4.985 50 30 JJEAHM C=CCN1C(=S)N=NC1c1sc([N-]C(=O)c2cc(-c3ccc(Cl)cc3)on2)nc1C ZINC000022972911 555994480 /nfs/dbraw/zinc/99/44/80/555994480.db2.gz OHQWYPXQFBZBKI-UHFFFAOYSA-N -1 3 458.956 4.745 50 30 JJEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)ccc1Cl ZINC000012984153 556177631 /nfs/dbraw/zinc/17/76/31/556177631.db2.gz SCLFJDSLWAVVJO-UHFFFAOYSA-N -1 3 487.990 4.604 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000017163042 556230112 /nfs/dbraw/zinc/23/01/12/556230112.db2.gz WUZMATFLIOOLFX-LJQANCHMSA-N -1 3 462.527 4.720 50 30 JJEAHM Cc1nnc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccccc3Sc3ccccc3)n2)s1 ZINC000018208166 556310192 /nfs/dbraw/zinc/31/01/92/556310192.db2.gz LPCJDZSCOSAQOO-UHFFFAOYSA-N -1 3 481.632 4.844 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019770448 556368203 /nfs/dbraw/zinc/36/82/03/556368203.db2.gz OXEITCSEXPPNOJ-MWTRTKDXSA-N -1 3 467.949 4.979 50 30 JJEAHM C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2cc(Br)ccc2[O-])cc1 ZINC000033608879 569628766 /nfs/dbraw/zinc/62/87/66/569628766.db2.gz INTAMQOSLCRYDD-JOCHJYFZSA-N -1 3 494.345 4.631 50 30 JJEAHM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3ccc(C(C)=O)cc3)cc2)cc1 ZINC000100819617 569770821 /nfs/dbraw/zinc/77/08/21/569770821.db2.gz JOYXAJKTLPAWIA-NXVVXOECSA-N -1 3 450.516 4.507 50 30 JJEAHM COc1ccc(N=C2C=C([N-]S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 ZINC000100822181 569771391 /nfs/dbraw/zinc/77/13/91/569771391.db2.gz QOKTWKCRRKZGFL-QLYXXIJNSA-N -1 3 497.370 4.828 50 30 JJEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100865832 569772910 /nfs/dbraw/zinc/77/29/10/569772910.db2.gz GRHRDDLVMYFUJB-SMIHKQSGSA-N -1 3 485.565 4.558 50 30 JJEAHM O=C1c2ccccc2C([N-]S(=O)(=O)c2ccc(Br)cc2)=CC1=Nc1ccccc1 ZINC000101081071 569781815 /nfs/dbraw/zinc/78/18/15/569781815.db2.gz XMLSJRPAMCZRMD-QQTULTPQSA-N -1 3 467.344 4.819 50 30 JJEAHM Cc1ccccc1Nc1nc(N=NCc2ccc3c(c2)OCO3)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252620442 570087167 /nfs/dbraw/zinc/08/71/67/570087167.db2.gz MEHMZSFOPFPFJA-UHFFFAOYSA-N -1 3 484.476 4.750 50 30 JJEAHM CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(Cl)c([O-])c(OCC)c3)C(=O)N2C)cc1 ZINC000252626938 570088564 /nfs/dbraw/zinc/08/85/64/570088564.db2.gz RIRRXDQSRCTWKV-RFWMEDTCSA-N -1 3 460.939 4.855 50 30 JJEAHM CCOc1cc(C=NNc2cccc(Br)c2)cc(I)c1[O-] ZINC000252634987 570089774 /nfs/dbraw/zinc/08/97/74/570089774.db2.gz WSSJQWZVRQJAQB-UHFFFAOYSA-N -1 3 461.097 4.604 50 30 JJEAHM Cc1c(Cl)cccc1S(=O)(=O)N(Cc1ccc(Cl)cc1)CC1CCC(C(=O)N[O-])CC1 ZINC000020665220 195198442 /nfs/dbraw/zinc/19/84/42/195198442.db2.gz DMZCQIGMEHNMQT-UHFFFAOYSA-N -1 3 485.433 4.805 50 30 JJEAHM CC(=O)N(c1nc(C=CC(=O)Nc2nnc(-c3cccc(C)n3)[n-]2)cs1)c1ccccc1F ZINC000096316179 130058716 /nfs/dbraw/zinc/05/87/16/130058716.db2.gz KPBYATMARUWKJX-KHPPLWFESA-N -1 3 463.498 4.757 50 30 JJEAHM CC(=O)N(c1nc(C=CC(=O)Nc2nc(-c3cccc(C)n3)n[n-]2)cs1)c1ccccc1F ZINC000096316179 130058719 /nfs/dbraw/zinc/05/87/19/130058719.db2.gz KPBYATMARUWKJX-KHPPLWFESA-N -1 3 463.498 4.757 50 30 JJEAHM CC(=O)N(c1nc(C=CC(=O)Nc2n[n-]c(-c3cccc(C)n3)n2)cs1)c1ccccc1F ZINC000096316179 130058721 /nfs/dbraw/zinc/05/87/21/130058721.db2.gz KPBYATMARUWKJX-KHPPLWFESA-N -1 3 463.498 4.757 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102492617 130147258 /nfs/dbraw/zinc/14/72/58/130147258.db2.gz IHARPKSRIJMCQR-MOBKVPTQSA-N -1 3 494.569 4.802 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C ZINC000102505285 130159603 /nfs/dbraw/zinc/15/96/03/130159603.db2.gz VGGKOWXNDKBVNG-LFVOPCPISA-N -1 3 462.527 4.563 50 30 JJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102510873 130164876 /nfs/dbraw/zinc/16/48/76/130164876.db2.gz MQXVEOQTLOVZBZ-HOGKFDNTSA-N -1 3 472.522 4.940 50 30 JJEAHM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102574853 130215240 /nfs/dbraw/zinc/21/52/40/130215240.db2.gz KWKVYHGZLWFVSE-JBCNATCCSA-N -1 3 476.554 4.838 50 30 JJEAHM C=CCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2)nc1 ZINC000033138570 518937486 /nfs/dbraw/zinc/93/74/86/518937486.db2.gz YICURAKNQQQLIJ-UHFFFAOYSA-N -1 3 453.589 4.566 50 30 JJEAHM C=CCOC[C@H](O)CN(Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[n-]1)C1CCCCC1 ZINC000036207107 518995189 /nfs/dbraw/zinc/99/51/89/518995189.db2.gz SJFLMTWBFWZOGW-OAQYLSRUSA-N -1 3 481.662 4.967 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1cc(Br)ccc1[O-] ZINC000009226033 519212210 /nfs/dbraw/zinc/21/22/10/519212210.db2.gz SWRDUACZTLVFHQ-UHFFFAOYSA-N -1 3 495.786 4.689 50 30 JJEAHM C=CCn1c(SCc2nc(=O)c3c(C)c(C(C)=O)sc3[n-]2)nc2scc(C3CC3)c2c1=O ZINC000003444466 519248098 /nfs/dbraw/zinc/24/80/98/519248098.db2.gz KEGVMEFLVJBEAP-UHFFFAOYSA-N -1 3 484.628 4.623 50 30 JJEAHM CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1[O-] ZINC000016225502 520638278 /nfs/dbraw/zinc/63/82/78/520638278.db2.gz BCGFOVWIUKODGR-YFLNJTSXSA-N -1 3 472.928 4.670 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000009177948 520647590 /nfs/dbraw/zinc/64/75/90/520647590.db2.gz ORZVEJGMBRVELU-ZHHPLPSFSA-N -1 3 470.997 4.891 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009463371 520879644 /nfs/dbraw/zinc/87/96/44/520879644.db2.gz BBKTUKOIRDBSQT-DEOSSOPVSA-N -1 3 459.498 4.885 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009353157 520880882 /nfs/dbraw/zinc/88/08/82/520880882.db2.gz SECHALKBMBKLAD-HSZRJFAPSA-N -1 3 474.469 4.785 50 30 JJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009353157 520880890 /nfs/dbraw/zinc/88/08/90/520880890.db2.gz SECHALKBMBKLAD-HSZRJFAPSA-N -1 3 474.469 4.785 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009458767 520881727 /nfs/dbraw/zinc/88/17/27/520881727.db2.gz NTWRUAVPGUUHGR-HSZRJFAPSA-N -1 3 474.469 4.785 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009359662 521481228 /nfs/dbraw/zinc/48/12/28/521481228.db2.gz AVRZABPOTXQSMB-HSZRJFAPSA-N -1 3 457.482 4.655 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009087247 521483041 /nfs/dbraw/zinc/48/30/41/521483041.db2.gz XQDNMEHYSULMPG-DEOSSOPVSA-N -1 3 487.508 4.663 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@H]2c2ccccc2)nc1C ZINC000016733635 522421104 /nfs/dbraw/zinc/42/11/04/522421104.db2.gz QGHBRTQFMFCFBG-LJQANCHMSA-N -1 3 462.527 4.638 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009271084 523569631 /nfs/dbraw/zinc/56/96/31/523569631.db2.gz XINWKKUAQOSCRQ-NRFANRHFSA-N -1 3 480.542 4.569 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc32)cc1 ZINC000009370882 523571455 /nfs/dbraw/zinc/57/14/55/523571455.db2.gz JZDRRTUGCAVIQW-NRFANRHFSA-N -1 3 457.511 4.791 50 30 JJEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009453266 524033767 /nfs/dbraw/zinc/03/37/67/524033767.db2.gz DZNVPIQAWJAPDM-YEJXKQKISA-N -1 3 461.543 4.515 50 30 JJEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009353100 524891525 /nfs/dbraw/zinc/89/15/25/524891525.db2.gz NHYMMQCMHNTQAO-HXUWFJFHSA-N -1 3 450.516 4.560 50 30 JJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000009065426 525388234 /nfs/dbraw/zinc/38/82/34/525388234.db2.gz LJLYUWROTZOGRZ-NRFANRHFSA-N -1 3 464.543 4.868 50 30 JJEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)sc2c1 ZINC000009425090 526252551 /nfs/dbraw/zinc/25/25/51/526252551.db2.gz PYRQBGSCYVFFSS-JOCHJYFZSA-N -1 3 485.521 4.554 50 30 JJEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102885503 535285198 /nfs/dbraw/zinc/28/51/98/535285198.db2.gz UZHHBZOFRBSPAG-AYWGPLOBSA-N -1 3 462.502 4.715 50 30 JJEAHM COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000000666741 553742832 /nfs/dbraw/zinc/74/28/32/553742832.db2.gz RVDBFDJFZUKRBP-QHCPKHFHSA-N -1 3 483.948 4.774 50 30 JJEAHM COc1c([O-])ccc([C@@H]2NC(=O)N(CCc3ccccc3)C(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-] ZINC000000696027 553760204 /nfs/dbraw/zinc/76/02/04/553760204.db2.gz YBBIMJGHLRBCQH-QHCPKHFHSA-N -1 3 487.512 4.618 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000000970447 553887158 /nfs/dbraw/zinc/88/71/58/553887158.db2.gz VJMSYFNLWOSJEZ-DEOSSOPVSA-N -1 3 471.509 4.963 50 30 JJEAHM COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1[O-] ZINC000001126611 553913190 /nfs/dbraw/zinc/91/31/90/553913190.db2.gz TTZHCRXNPUQLBH-OAQYLSRUSA-N -1 3 495.398 4.976 50 30 JJEAHM COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1[O-] ZINC000001135737 553915088 /nfs/dbraw/zinc/91/50/88/553915088.db2.gz UZQGJQJYRBGAJA-OAQYLSRUSA-N -1 3 450.947 4.867 50 30 JJEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000001440269 553972453 /nfs/dbraw/zinc/97/24/53/553972453.db2.gz BEQQSKJCJFDMOE-RHZWSATBSA-N -1 3 456.926 4.675 50 30 JJEAHM CCOC(=O)c1c(/N=C/c2cc(Br)cc(OCC)c2[O-])sc2c1CCN(C)C2 ZINC000002258609 554120438 /nfs/dbraw/zinc/12/04/38/554120438.db2.gz DHDFFCLGTKLEQN-LSHDLFTRSA-N -1 3 467.385 4.530 50 30 JJEAHM C=CCOc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc1 ZINC000002421537 554198700 /nfs/dbraw/zinc/19/87/00/554198700.db2.gz MUTHUYKLSMNVFT-SFQUDFHCSA-N -1 3 475.389 4.560 50 30 JJEAHM C=CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc1 ZINC000002421538 554198809 /nfs/dbraw/zinc/19/88/09/554198809.db2.gz MUTHUYKLSMNVFT-ATVHPVEESA-N -1 3 475.389 4.560 50 30 JJEAHM [O-]c1ccc2ccccc2c1CN=Nc1nc(Nc2cccc3ccccc32)nc(N2CCOCC2)n1 ZINC000008427508 554582931 /nfs/dbraw/zinc/58/29/31/554582931.db2.gz DGQIIIPFMDPDQI-RDRPBHBLSA-N -1 3 491.555 4.910 50 30 JJEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000008860026 554756638 /nfs/dbraw/zinc/75/66/38/554756638.db2.gz DSKSLHRCICOVSR-DEOSSOPVSA-N -1 3 456.498 4.828 50 30 JJEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008861856 554759314 /nfs/dbraw/zinc/75/93/14/554759314.db2.gz VPVFXNQXPHVWHZ-XMMPIXPASA-N -1 3 470.481 4.936 50 30 JJEAHM CN(C)c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1 ZINC000008872732 554769554 /nfs/dbraw/zinc/76/95/54/554769554.db2.gz YCTQSCGPDOYQLK-PCLIKHOPSA-N -1 3 469.509 4.779 50 30 JJEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000008916277 554810572 /nfs/dbraw/zinc/81/05/72/554810572.db2.gz AUQYHNDLQUJTSF-FYSMJZIKSA-N -1 3 497.975 4.988 50 30 JJEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000009560051 555355980 /nfs/dbraw/zinc/35/59/80/555355980.db2.gz DBMAUUHZIIONQK-YOEHRIQHSA-N -1 3 486.362 4.566 50 30 JJEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000009592360 555407110 /nfs/dbraw/zinc/40/71/10/555407110.db2.gz WGLCTGBLHODFAR-NRFANRHFSA-N -1 3 475.545 4.804 50 30 JJEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000013552954 555493232 /nfs/dbraw/zinc/49/32/32/555493232.db2.gz MGCSLUSIEXISEY-QHCPKHFHSA-N -1 3 462.502 4.872 50 30 JJEAHM Cc1onc(C(=O)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641327 555547546 /nfs/dbraw/zinc/54/75/46/555547546.db2.gz XUAMYCKGCIQYFI-LBPRGKRZSA-N -1 3 452.492 4.781 50 30 JJEAHM CC(=NN)c1cccc(NC(=O)COc2ccc(-c3n[nH]c(C)c3Oc3ccccc3)c([O-])c2)c1 ZINC000013689896 555583543 /nfs/dbraw/zinc/58/35/43/555583543.db2.gz MVTNXTBTQITOSS-MUFRIFMGSA-N -1 3 471.517 4.583 50 30 JJEAHM CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000013757101 555610922 /nfs/dbraw/zinc/61/09/22/555610922.db2.gz IUHQJWIGGWCVJW-CNPYVQQSSA-N -1 3 459.012 4.985 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000016729548 556155183 /nfs/dbraw/zinc/15/51/83/556155183.db2.gz KSSLRCAGWQPXLC-FQEVSTJZSA-N -1 3 462.527 4.754 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019770445 556368220 /nfs/dbraw/zinc/36/82/20/556368220.db2.gz OXEITCSEXPPNOJ-QMHKHESXSA-N -1 3 467.949 4.979 50 30 JJEAHM CCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(C)\C=C\c3ccc(N(C)C)cc3)S2)cc1 ZINC000008683176 562951742 /nfs/dbraw/zinc/95/17/42/562951742.db2.gz IFHKKRVUCWHOFP-XSJGDDHQSA-N -1 3 493.633 4.547 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102602847 569814569 /nfs/dbraw/zinc/81/45/69/569814569.db2.gz NCVPAVIXXQDQOB-AYWGPLOBSA-N -1 3 474.469 4.628 50 30 JJEAHM Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000137676982 569865138 /nfs/dbraw/zinc/86/51/38/569865138.db2.gz RGHRGTBKBUTSJT-RBZQAINGSA-N -1 3 469.566 4.858 50 30 JJEAHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@H]1c1ccccc1 ZINC000245238056 570057326 /nfs/dbraw/zinc/05/73/26/570057326.db2.gz DWFDEZFISNNQOH-VXNXHJTFSA-N -1 3 469.566 4.858 50 30 JJEAHM CCN1C(=O)/C(=C\c2cc(I)c([O-])c(OC)c2)SC1=Nc1ccccc1 ZINC000252606182 570085577 /nfs/dbraw/zinc/08/55/77/570085577.db2.gz GQHHRHLEWIIWCT-CLEIAUBXSA-N -1 3 480.327 4.629 50 30 JJEAHM Cc1cc(C)n(-c2nc(N=NCc3c([O-])ccc4ccccc43)nc(Nc3ccccc3)n2)n1 ZINC000252638708 570090236 /nfs/dbraw/zinc/09/02/36/570090236.db2.gz YEPVRTYIAAUOQS-UHFFFAOYSA-N -1 3 450.506 4.723 50 30 JJEAHM O=C(CCCCCOc1ccccc1N1C(=O)CS[C@@H]1c1cccc(Br)c1)N[O-] ZINC000257373358 570153848 /nfs/dbraw/zinc/15/38/48/570153848.db2.gz XRAVVAITOQNASO-OAQYLSRUSA-N -1 3 479.396 4.672 50 30 JJEAHM COc1ccc(CN2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C(=O)[O-])CC2)cc1 ZINC000328579064 570178962 /nfs/dbraw/zinc/17/89/62/570178962.db2.gz MJFYCWXDXPVAGS-UHFFFAOYSA-N -1 3 486.568 4.858 50 30 JJEAHM C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c([O-])c(OC)c1)Nc1ccccc1-2 ZINC000002978291 194192097 /nfs/dbraw/zinc/19/20/97/194192097.db2.gz WVPIARZCEUXXGG-SFHVURJKSA-N -1 3 473.352 4.797 50 30 JJEAHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1OC ZINC000009667925 194867876 /nfs/dbraw/zinc/86/78/76/194867876.db2.gz PGNIWBGUEUZIEI-AWEZNQCLSA-N -1 3 457.621 4.915 50 30 JJEAHM CCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(C)\C=C\c3ccc(N(C)C)cc3)S2)cc1 ZINC000096279705 130024183 /nfs/dbraw/zinc/02/41/83/130024183.db2.gz IFHKKRVUCWHOFP-ALTJOLMOSA-N -1 3 493.633 4.547 50 30 JJEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000102503507 130157792 /nfs/dbraw/zinc/15/77/92/130157792.db2.gz KINYUSPLGONWHE-GOBJLOIFSA-N -1 3 481.289 4.918 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102567690 130212462 /nfs/dbraw/zinc/21/24/62/130212462.db2.gz UVBQMHGQUKRLQR-SBXHHDGASA-N -1 3 487.508 4.507 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102708594 130254894 /nfs/dbraw/zinc/25/48/94/130254894.db2.gz KUOQHTDSJFGQAB-YDJIHCHBSA-N -1 3 476.554 4.988 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000102799259 130307466 /nfs/dbraw/zinc/30/74/66/130307466.db2.gz WWQKRXCBNKCITH-LFVOPCPISA-N -1 3 462.527 4.563 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102873904 130345714 /nfs/dbraw/zinc/34/57/14/130345714.db2.gz DGKIJJXDSSOQAK-IUKMQXEJSA-N -1 3 489.524 4.737 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 ZINC000102879398 130354113 /nfs/dbraw/zinc/35/41/13/130354113.db2.gz VVFDOALTMWBSSA-NPJIAGGLSA-N -1 3 464.606 4.793 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 ZINC000102879399 130354173 /nfs/dbraw/zinc/35/41/73/130354173.db2.gz VVFDOALTMWBSSA-IUKMQXEJSA-N -1 3 464.606 4.793 50 30 JJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102892602 130374795 /nfs/dbraw/zinc/37/47/95/130374795.db2.gz QDXNFCBIZVGILJ-NXLSWJSLSA-N -1 3 470.481 4.780 50 30 JJEAHM C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(C)s2)c1 ZINC000014716013 518811245 /nfs/dbraw/zinc/81/12/45/518811245.db2.gz YSXLMYSWBKWGNZ-UHFFFAOYSA-N -1 3 483.402 4.787 50 30 JJEAHM C=CCN1C(=O)/C(=C\c2c([O-])c(OCC)cc(Br)c2Br)SC1=S ZINC000016676132 518830782 /nfs/dbraw/zinc/83/07/82/518830782.db2.gz SIITVDPJPGAVCX-IZZDOVSWSA-N -1 3 479.215 4.703 50 30 JJEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(OCCC)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171497 518874883 /nfs/dbraw/zinc/87/48/83/518874883.db2.gz RABLLNRDEOLVEX-UHFFFAOYSA-N -1 3 458.580 4.522 50 30 JJEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124646 519062350 /nfs/dbraw/zinc/06/23/50/519062350.db2.gz JYCHXMMPZYTZMJ-NYHFZMIOSA-N -1 3 474.538 4.814 50 30 JJEAHM CCOc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000009113405 520780752 /nfs/dbraw/zinc/78/07/52/520780752.db2.gz OXXOALLMTDZTMY-ZHRRBRCNSA-N -1 3 489.996 4.771 50 30 biogenic JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000009043436 520883552 /nfs/dbraw/zinc/88/35/52/520883552.db2.gz KPJSJRRRAAISTJ-NRFANRHFSA-N -1 3 494.569 4.959 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009375318 521033746 /nfs/dbraw/zinc/03/37/46/521033746.db2.gz SBWVSLUBNOQJKG-XMMPIXPASA-N -1 3 459.498 4.885 50 30 JJEAHM COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1[O-] ZINC000016363096 521906436 /nfs/dbraw/zinc/90/64/36/521906436.db2.gz KIUHGYIWFVURFQ-JFLMPSFJSA-N -1 3 474.517 4.844 50 30 JJEAHM COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1[N-]N=C1C(=O)CC(C)(C)CC1=O ZINC000012384238 521975489 /nfs/dbraw/zinc/97/54/89/521975489.db2.gz HBAVGYMVIOGMJN-UHFFFAOYSA-N -1 3 490.343 4.758 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@H]2c2cccs2)nc1C ZINC000016275876 522418319 /nfs/dbraw/zinc/41/83/19/522418319.db2.gz WDPBZXKEZRWQOW-QGZVFWFLSA-N -1 3 468.556 4.699 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@@H]2c2ccccc2)nc1C ZINC000016733632 522418613 /nfs/dbraw/zinc/41/86/13/522418613.db2.gz QGHBRTQFMFCFBG-IBGZPJMESA-N -1 3 462.527 4.638 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009353802 523568434 /nfs/dbraw/zinc/56/84/34/523568434.db2.gz BACQPAZNTLSGPF-HXUWFJFHSA-N -1 3 450.516 4.560 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009370850 524387027 /nfs/dbraw/zinc/38/70/27/524387027.db2.gz MTCCUUIYGMWONI-QSRZORIUSA-N -1 3 457.482 4.592 50 30 JJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009243367 525223940 /nfs/dbraw/zinc/22/39/40/525223940.db2.gz BBKUZDGSRUPTFI-XMMPIXPASA-N -1 3 470.481 4.936 50 30 JJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006016960 526028481 /nfs/dbraw/zinc/02/84/81/526028481.db2.gz KVABQEHWWIGMIB-XMMPIXPASA-N -1 3 490.581 4.549 50 30 JJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006016960 526028484 /nfs/dbraw/zinc/02/84/84/526028484.db2.gz KVABQEHWWIGMIB-XMMPIXPASA-N -1 3 490.581 4.549 50 30 JJEAHM O=C(C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000016741975 526269550 /nfs/dbraw/zinc/26/95/50/526269550.db2.gz KWZUUYZGENRMBE-QFIPXVFZSA-N -1 3 497.334 4.938 50 30 JJEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000016384464 526529601 /nfs/dbraw/zinc/52/96/01/526529601.db2.gz BJVQKIAJHGBJLP-UHFFFAOYSA-N -1 3 469.592 4.524 50 30 JJEAHM O=[N+]([O-])c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1 ZINC000012376754 527346030 /nfs/dbraw/zinc/34/60/30/527346030.db2.gz VKORIWMVLWJXOC-OEAKJJBVSA-N -1 3 471.437 4.621 50 30 JJEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102401855 535373784 /nfs/dbraw/zinc/37/37/84/535373784.db2.gz VWZGSJPVTCAJQH-JBCNATCCSA-N -1 3 462.527 4.664 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc32)cc1 ZINC000102710410 536570163 /nfs/dbraw/zinc/57/01/63/536570163.db2.gz PCPOMTYOHYBPCO-MRJHHRETSA-N -1 3 457.511 4.635 50 30 JJEAHM COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000000626566 553714671 /nfs/dbraw/zinc/71/46/71/553714671.db2.gz PAJOMZBUVDHRHG-IBGZPJMESA-N -1 3 478.383 4.719 50 30 biogenic,in-vitro JJEAHM COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000000688916 553758388 /nfs/dbraw/zinc/75/83/88/553758388.db2.gz NUIGQLYLOYWVAZ-HSZRJFAPSA-N -1 3 467.949 4.808 50 30 JJEAHM COc1cc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000000863631 553803871 /nfs/dbraw/zinc/80/38/71/553803871.db2.gz HNMKFJKZDYIHSU-NRFANRHFSA-N -1 3 480.314 4.946 50 30 JJEAHM COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1[O-] ZINC000001135736 553915197 /nfs/dbraw/zinc/91/51/97/553915197.db2.gz UZQGJQJYRBGAJA-NRFANRHFSA-N -1 3 450.947 4.867 50 30 JJEAHM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002069343 554021582 /nfs/dbraw/zinc/02/15/82/554021582.db2.gz YZQDTLNDMAXRBG-HXUWFJFHSA-N -1 3 478.383 4.865 50 30 biogenic,in-vitro JJEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002082416 554028563 /nfs/dbraw/zinc/02/85/63/554028563.db2.gz WYNKELIGSJTZKH-FQEVSTJZSA-N -1 3 478.383 4.865 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000002858622 554384954 /nfs/dbraw/zinc/38/49/54/554384954.db2.gz GGRXGOMDFWRRMV-UHFFFAOYSA-N -1 3 489.395 4.729 50 30 JJEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(-c3cccc([N+](=O)[O-])c3)o1)CCCC2 ZINC000002877740 554399703 /nfs/dbraw/zinc/39/97/03/554399703.db2.gz WVJUEFNZHIHVJO-UHFFFAOYSA-N -1 3 452.517 4.794 50 30 JJEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008827604 554717806 /nfs/dbraw/zinc/71/78/06/554717806.db2.gz VPVFXNQXPHVWHZ-DEOSSOPVSA-N -1 3 470.481 4.936 50 30 JJEAHM C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2[O-])c2nc3ccccc3nc21 ZINC000008871178 554766382 /nfs/dbraw/zinc/76/63/82/554766382.db2.gz MXMGUMSIHLRXJG-UGGDBLJYSA-N -1 3 478.556 4.506 50 30 JJEAHM CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N([O-])C(=O)NC2CCCCC2)cc1 ZINC000008951458 554834504 /nfs/dbraw/zinc/83/45/04/554834504.db2.gz WNPZIBPXNGVTGM-VYVDHXHBSA-N -1 3 452.671 4.914 50 30 JJEAHM COc1ccccc1[C@@H]1c2c3nc(-c4ccccc4[O-])nn3cnc2OC2=C1C(=O)CC(C)(C)C2 ZINC000013572891 555511554 /nfs/dbraw/zinc/51/15/54/555511554.db2.gz VDCCNYWFWSRQRQ-NRFANRHFSA-N -1 3 468.513 4.673 50 30 JJEAHM C=CCN(C(=O)CSc1nc2[n-]ncc2c(=O)n1-c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000018189991 556300466 /nfs/dbraw/zinc/30/04/66/556300466.db2.gz DJCKYFWIXGGVMZ-UHFFFAOYSA-N -1 3 486.384 4.727 50 30 JJEAHM C=CCN(C(=O)CSc1nc2n[n-]cc2c(=O)n1-c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000018189991 556300470 /nfs/dbraw/zinc/30/04/70/556300470.db2.gz DJCKYFWIXGGVMZ-UHFFFAOYSA-N -1 3 486.384 4.727 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(Br)cc2)cc1OC ZINC000018196951 556303447 /nfs/dbraw/zinc/30/34/47/556303447.db2.gz IEMUPXNCVJXXFB-XOBRGWDASA-N -1 3 496.361 4.853 50 30 JJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccc(O)c1 ZINC000018197075 556303825 /nfs/dbraw/zinc/30/38/25/556303825.db2.gz CSJXIXPJCXZLAJ-AOMKIAJQSA-N -1 3 455.539 4.891 50 30 JJEAHM Cc1cccc2sc(N(Cc3ccccc3)C(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)nc21 ZINC000013108088 556304851 /nfs/dbraw/zinc/30/48/51/556304851.db2.gz BUITZTMZZJPFRB-UHFFFAOYSA-N -1 3 456.571 4.948 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2cccnc2)cc1OC ZINC000018198559 556305610 /nfs/dbraw/zinc/30/56/10/556305610.db2.gz XXNXUKUCJDCAND-DFBJGRDBSA-N -1 3 494.551 4.536 50 30 JJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)c(Br)c1 ZINC000018199299 556306791 /nfs/dbraw/zinc/30/67/91/556306791.db2.gz XDNRXDHBIKGAOT-GOSISDBHSA-N -1 3 454.299 4.632 50 30 JJEAHM O=C1[N-]/C(=N\N=C\c2cccc(Br)c2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000018209100 556310037 /nfs/dbraw/zinc/31/00/37/556310037.db2.gz MBTDVYAWXIOOKB-GTQIFZCBSA-N -1 3 470.364 4.928 50 30 JJEAHM COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000019535853 556352984 /nfs/dbraw/zinc/35/29/84/556352984.db2.gz PJOZNKFFUWJOOP-FQEVSTJZSA-N -1 3 476.367 4.617 50 30 JJEAHM C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2cc(Br)ccc2[O-])cc1 ZINC000033608881 569628780 /nfs/dbraw/zinc/62/87/80/569628780.db2.gz INTAMQOSLCRYDD-QFIPXVFZSA-N -1 3 494.345 4.631 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000100345983 569757841 /nfs/dbraw/zinc/75/78/41/569757841.db2.gz IDJFWIOPHISXSU-RARRKCLYSA-N -1 3 457.482 4.592 50 30 JJEAHM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cccc(C(C)=O)c3)cc2)cc1 ZINC000100785731 569769842 /nfs/dbraw/zinc/76/98/42/569769842.db2.gz ZYACAELJFHKENJ-CCEZHUSRSA-N -1 3 450.516 4.507 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102602851 569814556 /nfs/dbraw/zinc/81/45/56/569814556.db2.gz NCVPAVIXXQDQOB-ZHHPLPSFSA-N -1 3 474.469 4.628 50 30 JJEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000238950799 570048359 /nfs/dbraw/zinc/04/83/59/570048359.db2.gz ZPEIYUMLGKDPBB-SDHSZQHLSA-N -1 3 499.592 4.867 50 30 JJEAHM CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000252631400 570089339 /nfs/dbraw/zinc/08/93/39/570089339.db2.gz VKROUOVGDWVKDL-BNCGLULESA-N -1 3 461.337 4.565 50 30 JJEAHM CCOC(=O)c1ccc(Nc2nc3c(c(C)n2)N[C@H]([S-])N3c2ccc(C(=O)OCC)cc2)cc1 ZINC000334162549 570185022 /nfs/dbraw/zinc/18/50/22/570185022.db2.gz AEFCVFSBWKCFES-DEOSSOPVSA-N -1 3 479.562 4.659 50 30 JJEAHM C=CCOC[C@@H](O)CN(Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[n-]1)C1CCCCC1 ZINC000036207106 128296062 /nfs/dbraw/zinc/29/60/62/128296062.db2.gz SJFLMTWBFWZOGW-NRFANRHFSA-N -1 3 481.662 4.967 50 30 JJEAHM Cc1ccccc1CN(CC1CCC(C(=O)N[O-])CC1)S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000020665344 195198464 /nfs/dbraw/zinc/19/84/64/195198464.db2.gz GNGRIEPSKYNVAH-UHFFFAOYSA-N -1 3 472.651 4.795 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000096451885 130083911 /nfs/dbraw/zinc/08/39/11/130083911.db2.gz OIFKGDHJQLVRJA-HMWPJWQSSA-N -1 3 471.509 4.982 50 30 JJEAHM O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)N1CCc2ccccc21 ZINC000096465750 130094839 /nfs/dbraw/zinc/09/48/39/130094839.db2.gz MTVISUKYQVBQNW-OEAKJJBVSA-N -1 3 457.349 4.657 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C ZINC000102505297 130159623 /nfs/dbraw/zinc/15/96/23/130159623.db2.gz VGGKOWXNDKBVNG-WOOAAIBNSA-N -1 3 462.527 4.563 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102528707 130181414 /nfs/dbraw/zinc/18/14/14/130181414.db2.gz RGQLBHLZKTVJTA-SBXHHDGASA-N -1 3 459.498 4.729 50 30 JJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102539753 130194846 /nfs/dbraw/zinc/19/48/46/130194846.db2.gz YVRIUEQKNRAJSB-SBXHHDGASA-N -1 3 474.513 4.514 50 30 JJEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)sc2c1 ZINC000102771476 130296880 /nfs/dbraw/zinc/29/68/80/130296880.db2.gz NQEBRQKVMMTXFO-NMSSPVSYSA-N -1 3 483.549 4.949 50 30 JJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102926603 130398165 /nfs/dbraw/zinc/39/81/65/130398165.db2.gz RBJYLMTUPGKXCH-MOBKVPTQSA-N -1 3 472.522 4.940 50 30 JJEAHM CCCCCOc1ccc(-c2n[nH]c(=O)cc2NN=Cc2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000043191060 520247238 /nfs/dbraw/zinc/24/72/38/520247238.db2.gz HTUKDXDNMLPYMA-AFUMVMLFSA-N -1 3 456.930 4.820 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009331723 520649441 /nfs/dbraw/zinc/64/94/41/520649441.db2.gz RSBMHTXUJUNNGX-NHFXJNLRSA-N -1 3 491.813 4.866 50 30 JJEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009043845 520783936 /nfs/dbraw/zinc/78/39/36/520783936.db2.gz UZXPYXGSWMIFJF-NRFANRHFSA-N -1 3 480.542 4.656 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009339541 520880271 /nfs/dbraw/zinc/88/02/71/520880271.db2.gz MIJIDWUDQLPAMK-OAQYLSRUSA-N -1 3 480.542 4.656 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009354031 520880950 /nfs/dbraw/zinc/88/09/50/520880950.db2.gz VTFAPABVYWJLTL-DEOSSOPVSA-N -1 3 475.497 4.591 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009353156 520881051 /nfs/dbraw/zinc/88/10/51/520881051.db2.gz SECHALKBMBKLAD-QHCPKHFHSA-N -1 3 474.469 4.785 50 30 JJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009353156 520881057 /nfs/dbraw/zinc/88/10/57/520881057.db2.gz SECHALKBMBKLAD-QHCPKHFHSA-N -1 3 474.469 4.785 50 30 JJEAHM CCN(CC)c1ccc(/C=[NH+]/[N-]c2nc(-c3cc4cccc(OC)c4oc3=O)cs2)c([O-])c1 ZINC000015686605 520882801 /nfs/dbraw/zinc/88/28/01/520882801.db2.gz NPYAOIFGQDGXEL-DHRITJCHSA-N -1 3 464.547 4.923 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009375277 521034452 /nfs/dbraw/zinc/03/44/52/521034452.db2.gz BBSBVBVHQRJRPT-XMMPIXPASA-N -1 3 459.498 4.885 50 30 JJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009375277 521034462 /nfs/dbraw/zinc/03/44/62/521034462.db2.gz BBSBVBVHQRJRPT-XMMPIXPASA-N -1 3 459.498 4.885 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C ZINC000009008608 521612007 /nfs/dbraw/zinc/61/20/07/521612007.db2.gz JFAJBLBURIBERZ-IBGZPJMESA-N -1 3 462.527 4.720 50 30 JJEAHM COc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Br)c1[O-] ZINC000033290991 521952923 /nfs/dbraw/zinc/95/29/23/521952923.db2.gz KUMJYZBFGALLHU-RIYZIHGNSA-N -1 3 484.169 4.817 50 30 JJEAHM COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)cc(I)c1[O-] ZINC000015932008 521953229 /nfs/dbraw/zinc/95/32/29/521953229.db2.gz IHYNMGWCRFGWEP-RIYZIHGNSA-N -1 3 486.718 4.550 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000009008309 522421864 /nfs/dbraw/zinc/42/18/64/522421864.db2.gz HJYNPOPJUHWGOW-HXUWFJFHSA-N -1 3 492.553 4.646 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000009008310 522423741 /nfs/dbraw/zinc/42/37/41/522423741.db2.gz HJYNPOPJUHWGOW-FQEVSTJZSA-N -1 3 492.553 4.646 50 30 JJEAHM COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1/N=C/c1ccccc1[O-] ZINC000033246277 523209133 /nfs/dbraw/zinc/20/91/33/523209133.db2.gz IFBLLVYNSONXNA-RWOVVYLESA-N -1 3 453.336 4.757 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2OC)cc1 ZINC000009339496 523567529 /nfs/dbraw/zinc/56/75/29/523567529.db2.gz TYVFELBHTBBKTA-HXUWFJFHSA-N -1 3 450.516 4.560 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009329612 524384861 /nfs/dbraw/zinc/38/48/61/524384861.db2.gz VPIXYXOUXQKMIH-VFQKSYQASA-N -1 3 471.509 4.895 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009379679 524385038 /nfs/dbraw/zinc/38/50/38/524385038.db2.gz TUXRKKRAXFLQBV-LRYJWJCBSA-N -1 3 471.509 4.895 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009379678 524386980 /nfs/dbraw/zinc/38/69/80/524386980.db2.gz TUXRKKRAXFLQBV-GKPWEIJISA-N -1 3 471.509 4.895 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102882808 536658904 /nfs/dbraw/zinc/65/89/04/536658904.db2.gz FRXDPWNHVPHFAB-AYWGPLOBSA-N -1 3 479.916 4.992 50 30 JJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)cc2)c1 ZINC000102714776 537074029 /nfs/dbraw/zinc/07/40/29/537074029.db2.gz XGCBCCBUJXGFOW-MOBKVPTQSA-N -1 3 472.522 4.945 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000000844151 553794807 /nfs/dbraw/zinc/79/48/07/553794807.db2.gz UWYWQNXNSGBCIO-LJQANCHMSA-N -1 3 478.383 4.721 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000000861449 553802195 /nfs/dbraw/zinc/80/21/95/553802195.db2.gz YHUZSEZJRZPRTL-CMJOXMDJSA-N -1 3 483.948 4.597 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001004839 553899170 /nfs/dbraw/zinc/89/91/70/553899170.db2.gz NDBXXDZBQSWCQS-NYHFZMIOSA-N -1 3 498.373 4.698 50 30 biogenic,in-vitro JJEAHM COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1[O-] ZINC000001112218 553909429 /nfs/dbraw/zinc/90/94/29/553909429.db2.gz GEVPQDSWAGTBBD-OAQYLSRUSA-N -1 3 479.330 4.811 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000001130222 553914446 /nfs/dbraw/zinc/91/44/46/553914446.db2.gz GKBSVRBDWJBDMC-LRTDBIEQSA-N -1 3 457.910 4.572 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000001130219 553914493 /nfs/dbraw/zinc/91/44/93/553914493.db2.gz GKBSVRBDWJBDMC-ASSNKEHSSA-N -1 3 457.910 4.572 50 30 JJEAHM COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(Cl)c([O-])c(OC)c2)cc1 ZINC000002757921 554329327 /nfs/dbraw/zinc/32/93/27/554329327.db2.gz RVDBFDJFZUKRBP-HSZRJFAPSA-N -1 3 483.948 4.774 50 30 JJEAHM COc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC ZINC000002840714 554372402 /nfs/dbraw/zinc/37/24/02/554372402.db2.gz VNYZSGICRFFTLK-AWEZNQCLSA-N -1 3 487.647 4.923 50 30 JJEAHM COc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC ZINC000002840715 554372411 /nfs/dbraw/zinc/37/24/11/554372411.db2.gz VNYZSGICRFFTLK-CQSZACIVSA-N -1 3 487.647 4.923 50 30 JJEAHM O=C1C(=O)N(c2nc3ccccc3s2)[C@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccccc1 ZINC000006446303 554540539 /nfs/dbraw/zinc/54/05/39/554540539.db2.gz IGMUCZHGDUNOFC-OAQYLSRUSA-N -1 3 456.479 4.808 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 ZINC000008818115 554701563 /nfs/dbraw/zinc/70/15/63/554701563.db2.gz RLBNBJUKPLCPIU-FQEVSTJZSA-N -1 3 450.516 4.647 50 30 JJEAHM Cc1ccccc1Nc1nc(N=NCc2ccc3c(c2)OCO3)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008872630 554769260 /nfs/dbraw/zinc/76/92/60/554769260.db2.gz MEHMZSFOPFPFJA-DHRITJCHSA-N -1 3 484.476 4.750 50 30 JJEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000008915985 554810267 /nfs/dbraw/zinc/81/02/67/554810267.db2.gz AUQYHNDLQUJTSF-GYCJOSAFSA-N -1 3 497.975 4.988 50 30 JJEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009008005 554861887 /nfs/dbraw/zinc/86/18/87/554861887.db2.gz VGSYBSRNCOOJEP-HXUWFJFHSA-N -1 3 450.516 4.647 50 30 JJEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000013570303 555508422 /nfs/dbraw/zinc/50/84/22/555508422.db2.gz MEFOMXNKVRMVGR-HSZRJFAPSA-N -1 3 460.486 4.648 50 30 JJEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000013570544 555508946 /nfs/dbraw/zinc/50/89/46/555508946.db2.gz JMGMZCLPNMDWSZ-QHCPKHFHSA-N -1 3 470.481 4.936 50 30 JJEAHM COc1ccccc1[C@H]1c2c3nc(-c4ccccc4[O-])nn3cnc2OC2=C1C(=O)CC(C)(C)C2 ZINC000013572888 555511508 /nfs/dbraw/zinc/51/15/08/555511508.db2.gz VDCCNYWFWSRQRQ-OAQYLSRUSA-N -1 3 468.513 4.673 50 30 JJEAHM CCOc1cc(C=NNc2ccc(Br)cc2)cc(I)c1[O-] ZINC000013915279 555647045 /nfs/dbraw/zinc/64/70/45/555647045.db2.gz NJAQGHSBTIVKGG-GIJQJNRQSA-N -1 3 461.097 4.604 50 30 JJEAHM N#Cc1c([N-]C(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)sc2c1CCCC2 ZINC000012137373 555914747 /nfs/dbraw/zinc/91/47/47/555914747.db2.gz HHHUIFOAHWTTMU-UHFFFAOYSA-N -1 3 469.632 4.658 50 30 JJEAHM CCOC([O-])=NC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1C#N ZINC000012860051 556119004 /nfs/dbraw/zinc/11/90/04/556119004.db2.gz VOHSZOZIWPZOEJ-UHFFFAOYSA-N -1 3 467.513 4.805 50 30 JJEAHM CCOC(=O)[N-]C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1C#N ZINC000012860051 556119008 /nfs/dbraw/zinc/11/90/08/556119008.db2.gz VOHSZOZIWPZOEJ-UHFFFAOYSA-N -1 3 467.513 4.805 50 30 JJEAHM O=C1C(=NN=c2[n-]c(-c3ccccc3)cs2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 ZINC000016677337 556150320 /nfs/dbraw/zinc/15/03/20/556150320.db2.gz YGBGHCWHNAQONN-ROMGYVFFSA-N -1 3 468.498 4.937 50 30 JJEAHM [O-]c1ccc(Br)c(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000025781834 556234071 /nfs/dbraw/zinc/23/40/71/556234071.db2.gz FKUIBMOFYMCKTB-NLRVBDNBSA-N -1 3 450.380 4.896 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2c(F)cccc2Cl)cc1OC ZINC000018197088 556303838 /nfs/dbraw/zinc/30/38/38/556303838.db2.gz XVBYAGFLFKNDIO-QKVFXAPYSA-N -1 3 469.900 4.883 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccnc3ccccc32)cc1OC ZINC000018200586 556308285 /nfs/dbraw/zinc/30/82/85/556308285.db2.gz MMADDGNOYKMTBL-WNSKOXEYSA-N -1 3 468.513 4.639 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccnc3ccccc32)cc1OC ZINC000018200586 556308287 /nfs/dbraw/zinc/30/82/87/556308287.db2.gz MMADDGNOYKMTBL-WNSKOXEYSA-N -1 3 468.513 4.639 50 30 JJEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)nc1 ZINC000065063579 569657029 /nfs/dbraw/zinc/65/70/29/569657029.db2.gz WKBRRIDJXNPKGK-UHFFFAOYSA-N -1 3 465.575 4.888 50 30 JJEAHM CCOc1ccccc1/C=C\C(=O)c1cc(Br)cc(Br)c([O-])c1=O ZINC000034846825 569666949 /nfs/dbraw/zinc/66/69/49/569666949.db2.gz CUHZYJWFKFDMDT-FPLPWBNLSA-N -1 3 454.114 4.572 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000100345987 569757846 /nfs/dbraw/zinc/75/78/46/569757846.db2.gz YVVDUFULXOLBLJ-HMWPJWQSSA-N -1 3 471.509 4.895 50 30 biogenic JJEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000101313674 569792247 /nfs/dbraw/zinc/79/22/47/569792247.db2.gz QEDRSPWFUBFUGV-NYSCORLISA-N -1 3 474.538 4.658 50 30 JJEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000101313686 569792256 /nfs/dbraw/zinc/79/22/56/569792256.db2.gz QEDRSPWFUBFUGV-IXBTYZTBSA-N -1 3 474.538 4.658 50 30 JJEAHM Cc1cccc(CCNC(=O)c2ccc3nc(C=C([O-])c4ccc(Cl)cc4)c(=O)[nH]c3c2)c1 ZINC000101356312 569794195 /nfs/dbraw/zinc/79/41/95/569794195.db2.gz PXPUPEYECSFIMU-HAHDFKILSA-N -1 3 459.933 4.752 50 30 JJEAHM Cc1ccc2nc(NC(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@@H]3OC(=O)c4ccccc43)sc2c1 ZINC000198723597 569873879 /nfs/dbraw/zinc/87/38/79/569873879.db2.gz KFRQRZCLHLHXJP-NIPYWVSLSA-N -1 3 496.544 4.923 50 30 JJEAHM Cc1ccc2nc(NC(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]3OC(=O)c4ccccc43)sc2c1 ZINC000198723597 569873880 /nfs/dbraw/zinc/87/38/80/569873880.db2.gz KFRQRZCLHLHXJP-NIPYWVSLSA-N -1 3 496.544 4.923 50 30 JJEAHM CCCCN(CCCC)c1nc(N=NCc2ccc(O)cc2O)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000252623850 570087954 /nfs/dbraw/zinc/08/79/54/570087954.db2.gz PAPRIPITMFQRBE-UHFFFAOYSA-N -1 3 494.556 4.787 50 30 JJEAHM COc1ccc(NC(=S)N=C([N-]S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000004558576 194392315 /nfs/dbraw/zinc/39/23/15/194392315.db2.gz MXBMUNASOBPHAY-UHFFFAOYSA-N -1 3 459.980 4.882 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000102519694 130172745 /nfs/dbraw/zinc/17/27/45/130172745.db2.gz IHYQIHPNTLEZLY-HOGKFDNTSA-N -1 3 494.569 4.889 50 30 JJEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102598007 130219904 /nfs/dbraw/zinc/21/99/04/130219904.db2.gz KQMFCLOSQKOUCS-HOGKFDNTSA-N -1 3 477.904 4.941 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102708603 130254783 /nfs/dbraw/zinc/25/47/83/130254783.db2.gz KUOQHTDSJFGQAB-NHFXJNLRSA-N -1 3 476.554 4.988 50 30 JJEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102722263 130267558 /nfs/dbraw/zinc/26/75/58/130267558.db2.gz XFHBLXYVCPMKSJ-AYWGPLOBSA-N -1 3 470.481 4.780 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000102726947 130271613 /nfs/dbraw/zinc/27/16/13/130271613.db2.gz ZRMPAYZTFFYZAR-ZHHPLPSFSA-N -1 3 476.529 4.924 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102883306 130363210 /nfs/dbraw/zinc/36/32/10/130363210.db2.gz LQMKADXBWIQNCA-JBCNATCCSA-N -1 3 464.543 4.794 50 30 JJEAHM C=CCN1c2ccc([N-]S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc2OCC(C)(C)C1=O ZINC000009166820 518875825 /nfs/dbraw/zinc/87/58/25/518875825.db2.gz VILDEUXUXLRYLN-UHFFFAOYSA-N -1 3 456.608 4.967 50 30 JJEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124645 519061506 /nfs/dbraw/zinc/06/15/06/519061506.db2.gz JYCHXMMPZYTZMJ-QRQCRPRQSA-N -1 3 474.538 4.814 50 30 JJEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009328856 519839548 /nfs/dbraw/zinc/83/95/48/519839548.db2.gz YTLYYVLADZYWRB-OAQYLSRUSA-N -1 3 462.527 4.821 50 30 JJEAHM CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1[O-] ZINC000016225500 520637115 /nfs/dbraw/zinc/63/71/15/520637115.db2.gz BCGFOVWIUKODGR-CFADGJLPSA-N -1 3 472.928 4.670 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009436204 520652079 /nfs/dbraw/zinc/65/20/79/520652079.db2.gz LJXIQNPNWLJCEV-AYWGPLOBSA-N -1 3 470.997 4.891 50 30 JJEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009043841 520775343 /nfs/dbraw/zinc/77/53/43/520775343.db2.gz UZXPYXGSWMIFJF-OAQYLSRUSA-N -1 3 480.542 4.656 50 30 JJEAHM CCOc1cc([C@H]2C(=C([O-])c3cc(C)ccc3C)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000016737082 520781976 /nfs/dbraw/zinc/78/19/76/520781976.db2.gz GSSKAYTZXUONKC-FQEVSTJZSA-N -1 3 450.516 4.647 50 30 JJEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000009559966 520783707 /nfs/dbraw/zinc/78/37/07/520783707.db2.gz JPMIOTALOCHLIX-CHWSQXEVSA-N -1 3 462.365 4.619 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000009008677 520879882 /nfs/dbraw/zinc/87/98/82/520879882.db2.gz SXYIUZQXHUKUPJ-JOCHJYFZSA-N -1 3 494.569 4.959 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009425091 520881593 /nfs/dbraw/zinc/88/15/93/520881593.db2.gz ZNOJQJUYDRXOOH-RUZDIDTESA-N -1 3 489.524 4.894 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009110592 521483337 /nfs/dbraw/zinc/48/33/37/521483337.db2.gz SZKICOBVIYBSFZ-DEOSSOPVSA-N -1 3 487.508 4.663 50 30 JJEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)ccc1O ZINC000009272495 522957043 /nfs/dbraw/zinc/95/70/43/522957043.db2.gz FULKGTBINDUTHV-NRFANRHFSA-N -1 3 480.314 4.946 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009380585 523565468 /nfs/dbraw/zinc/56/54/68/523565468.db2.gz MZZFWZIWTGRVBX-XMMPIXPASA-N -1 3 475.497 4.504 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009271081 523570016 /nfs/dbraw/zinc/57/00/16/523570016.db2.gz XINWKKUAQOSCRQ-OAQYLSRUSA-N -1 3 480.542 4.569 50 30 JJEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009374077 524384735 /nfs/dbraw/zinc/38/47/35/524384735.db2.gz WBBRAAAPNWXDOB-NRESZANFSA-N -1 3 456.454 4.786 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009374077 524384747 /nfs/dbraw/zinc/38/47/47/524384747.db2.gz WBBRAAAPNWXDOB-NRESZANFSA-N -1 3 456.454 4.786 50 30 JJEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)c(OC)c1OC ZINC000012408357 525269352 /nfs/dbraw/zinc/26/93/52/525269352.db2.gz QQERJCLTXBVLLB-RBZFPXEDSA-N -1 3 482.924 4.728 50 30 JJEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)c(OC)c1OC ZINC000012408358 525430120 /nfs/dbraw/zinc/43/01/20/525430120.db2.gz QQERJCLTXBVLLB-RNODOKPDSA-N -1 3 482.924 4.728 50 30 JJEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)nc2c(C)c1 ZINC000009245655 525698469 /nfs/dbraw/zinc/69/84/69/525698469.db2.gz GQPYQSMKLQLESL-HSZRJFAPSA-N -1 3 499.548 4.862 50 30 JJEAHM O=C1[N-]/C(=N\N=C\c2ccccc2OC(F)F)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192163 527043803 /nfs/dbraw/zinc/04/38/03/527043803.db2.gz HCFKCVPPKKUMMP-CJEGQJQSSA-N -1 3 457.474 4.767 50 30 JJEAHM O=C1c2ccccc2C(=O)C(N2CCC(Cc3ccccc3)CC2)=C1[N-]S(=O)(=O)c1cccs1 ZINC000009403416 527131860 /nfs/dbraw/zinc/13/18/60/527131860.db2.gz OBPIWBVWUMBQCE-VYIQYICTSA-N -1 3 492.622 4.956 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000102710406 536569687 /nfs/dbraw/zinc/56/96/87/536569687.db2.gz PCPOMTYOHYBPCO-JBCNATCCSA-N -1 3 457.511 4.635 50 30 JJEAHM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc(OC)c1OC ZINC000102503706 536885052 /nfs/dbraw/zinc/88/50/52/536885052.db2.gz GILJZLULQVBKND-MRJHHRETSA-N -1 3 494.569 4.720 50 30 JJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(O)c2)c1 ZINC000102730897 537073683 /nfs/dbraw/zinc/07/36/83/537073683.db2.gz OTUBMBYFLGFCFD-MOBKVPTQSA-N -1 3 472.522 4.945 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000000844152 553794768 /nfs/dbraw/zinc/79/47/68/553794768.db2.gz UWYWQNXNSGBCIO-IBGZPJMESA-N -1 3 478.383 4.721 50 30 JJEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)c1[O-] ZINC000001096061 553906702 /nfs/dbraw/zinc/90/67/02/553906702.db2.gz YNWLCKZUYHIKFO-SRZZPIQSSA-N -1 3 470.161 4.513 50 30 JJEAHM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2Cc2ccco2)cc1 ZINC000001121235 553911946 /nfs/dbraw/zinc/91/19/46/553911946.db2.gz SICYEMZHASYNKH-FQEVSTJZSA-N -1 3 496.313 4.607 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000001130215 553914536 /nfs/dbraw/zinc/91/45/36/553914536.db2.gz GKBSVRBDWJBDMC-YEJXKQKISA-N -1 3 457.910 4.572 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000001148987 553916344 /nfs/dbraw/zinc/91/63/44/553916344.db2.gz PUYATZHSSAFLMO-ODXCJYRJSA-N -1 3 459.951 4.650 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000006444683 554538954 /nfs/dbraw/zinc/53/89/54/554538954.db2.gz UPQNUZINAFLJOH-FQEVSTJZSA-N -1 3 463.559 4.936 50 30 JJEAHM CCC(=C([O-])NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2cc(OC)ccc12)c1ccccc1 ZINC000008758383 554660215 /nfs/dbraw/zinc/66/02/15/554660215.db2.gz WELXLVQYVVGYTG-HSZRJFAPSA-N -1 3 484.604 4.904 50 30 JJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000008837429 554738341 /nfs/dbraw/zinc/73/83/41/554738341.db2.gz MGXPKRNPZLGJDP-OAQYLSRUSA-N -1 3 492.509 4.698 50 30 JJEAHM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000008837429 554738344 /nfs/dbraw/zinc/73/83/44/554738344.db2.gz MGXPKRNPZLGJDP-OAQYLSRUSA-N -1 3 492.509 4.698 50 30 JJEAHM N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1-c1ccc([O-])cc1)CCC2 ZINC000009524057 555318839 /nfs/dbraw/zinc/31/88/39/555318839.db2.gz VJGLELBTFIREEA-UHFFFAOYSA-N -1 3 454.507 4.896 50 30 JJEAHM O=C1[N-]/C(=N/N=C/c2ccc(OC(F)F)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000013306016 555375043 /nfs/dbraw/zinc/37/50/43/555375043.db2.gz ZLIHGVADYBTGQH-CJEGQJQSSA-N -1 3 457.474 4.767 50 30 JJEAHM C=CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)s1 ZINC000009665297 555375933 /nfs/dbraw/zinc/37/59/33/555375933.db2.gz LGCVREFVKSTHKS-UHFFFAOYSA-N -1 3 495.051 4.543 50 30 JJEAHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1OC ZINC000009667924 555381336 /nfs/dbraw/zinc/38/13/36/555381336.db2.gz PGNIWBGUEUZIEI-CQSZACIVSA-N -1 3 457.621 4.915 50 30 JJEAHM COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000019848654 555510189 /nfs/dbraw/zinc/51/01/89/555510189.db2.gz WRSXQQLMCXEJHE-JOCHJYFZSA-N -1 3 453.922 4.766 50 30 JJEAHM [O-][C@@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 ZINC000013643057 555548418 /nfs/dbraw/zinc/54/84/18/555548418.db2.gz SOUWXTFXQYGLGT-QGZVFWFLSA-N -1 3 460.309 4.760 50 30 JJEAHM COc1ccc(CCN2C(=O)[N-]C(C(F)(F)F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC ZINC000020069867 555626954 /nfs/dbraw/zinc/62/69/54/555626954.db2.gz VJTNWUPIWGJXHV-UHFFFAOYSA-N -1 3 494.432 4.778 50 30 JJEAHM O=C(Cc1ccccc1)ON[C@H]([N-]c1cc([N+](=O)[O-])c(Cl)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000025693178 556230207 /nfs/dbraw/zinc/23/02/07/556230207.db2.gz OSQKZKURFZZFSQ-HNNXBMFYSA-N -1 3 498.106 4.555 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc(Br)c2)cc1OC ZINC000018197680 556304330 /nfs/dbraw/zinc/30/43/30/556304330.db2.gz JZEWJMXUWDHCOO-XOBRGWDASA-N -1 3 496.361 4.853 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@@H]3c2ccnc3ccccc32)cc1OC ZINC000018200582 556308343 /nfs/dbraw/zinc/30/83/43/556308343.db2.gz MMADDGNOYKMTBL-NPMXOYFQSA-N -1 3 468.513 4.639 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccnc3ccccc32)cc1OC ZINC000018200582 556308344 /nfs/dbraw/zinc/30/83/44/556308344.db2.gz MMADDGNOYKMTBL-NPMXOYFQSA-N -1 3 468.513 4.639 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000019638217 556359071 /nfs/dbraw/zinc/35/90/71/556359071.db2.gz NDBXXDZBQSWCQS-IVZQSRNASA-N -1 3 498.373 4.698 50 30 biogenic,in-vitro JJEAHM N#Cc1ccccc1NC(=O)CSc1nc2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc2o1 ZINC000032741656 556481510 /nfs/dbraw/zinc/48/15/10/556481510.db2.gz MNKRXKHMBAQOKI-UHFFFAOYSA-N -1 3 498.973 4.884 50 30 JJEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccccc3s2)ccc1O ZINC000008715692 569596385 /nfs/dbraw/zinc/59/63/85/569596385.db2.gz IJCFGLSBQJFUOK-OAQYLSRUSA-N -1 3 458.495 4.793 50 30 JJEAHM COc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)NC2=O)cc(I)c1[O-] ZINC000098087425 569750744 /nfs/dbraw/zinc/75/07/44/569750744.db2.gz NHFKETAFKVOSFY-CXUHLZMHSA-N -1 3 480.327 4.514 50 30 JJEAHM CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036257925 569758962 /nfs/dbraw/zinc/75/89/62/569758962.db2.gz WSWMNNJPTXIFBW-RQZCQDPDSA-N -1 3 465.449 4.963 50 30 JJEAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000100766297 569769326 /nfs/dbraw/zinc/76/93/26/569769326.db2.gz RGHRGTBKBUTSJT-SMIHKQSGSA-N -1 3 469.566 4.858 50 30 JJEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccccc1)CCCC2 ZINC000101688480 569802917 /nfs/dbraw/zinc/80/29/17/569802917.db2.gz XZNBMIFJAYRVKG-RJGXRXQPSA-N -1 3 455.539 4.550 50 30 JJEAHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]2[C@@H]1c1cccs1 ZINC000102863265 569825349 /nfs/dbraw/zinc/82/53/49/569825349.db2.gz ODKVWSKHQDRQMD-FKBYEOEOSA-N -1 3 475.595 4.920 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000103854631 569838595 /nfs/dbraw/zinc/83/85/95/569838595.db2.gz LEYBGICQBAQZDR-NXLSWJSLSA-N -1 3 487.508 4.507 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000104137405 569841845 /nfs/dbraw/zinc/84/18/45/569841845.db2.gz OEBVQEJJJNANAW-ZHHPLPSFSA-N -1 3 479.916 4.992 50 30 JJEAHM COc1ccc(Nc2nc(N=NCc3ccccc3OC)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000252634381 570089710 /nfs/dbraw/zinc/08/97/10/570089710.db2.gz WNBLDWWFSXBJGI-UHFFFAOYSA-N -1 3 486.492 4.730 50 30 JJEAHM CCN1CCN(c2ccc(N=Cc3cc(Br)c([O-])c(Br)c3)cc2)CC1 ZINC000252636085 570090005 /nfs/dbraw/zinc/09/00/05/570090005.db2.gz XDPWOQSFSUSBBG-UHFFFAOYSA-N -1 3 467.205 4.810 50 30 JJEAHM Cc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1-n1c(N)c(C#N)c2nc3ccccc3nc21 ZINC000003300024 194272123 /nfs/dbraw/zinc/27/21/23/194272123.db2.gz ZGMWWTZPJJAASW-UHFFFAOYSA-N -1 3 488.960 4.790 50 30 JJEAHM Cc1nn(-c2ccccc2)c(N)c1C([N-]C(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000003625406 194343036 /nfs/dbraw/zinc/34/30/36/194343036.db2.gz WHWMODCWTAZCMQ-UHFFFAOYSA-N -1 3 460.353 4.652 50 30 JJEAHM Cc1ccccc1CN(CC1CCC(C(=O)N[O-])CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000020665328 195198370 /nfs/dbraw/zinc/19/83/70/195198370.db2.gz PHPNPLBUVSGSJQ-UHFFFAOYSA-N -1 3 484.540 4.517 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000096451886 130083771 /nfs/dbraw/zinc/08/37/71/130083771.db2.gz OIFKGDHJQLVRJA-JPPCNPEHSA-N -1 3 471.509 4.982 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102493698 130148155 /nfs/dbraw/zinc/14/81/55/130148155.db2.gz CMDDMORYSRSDPF-NPJIAGGLSA-N -1 3 489.524 4.737 50 30 JJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102612097 130223943 /nfs/dbraw/zinc/22/39/43/130223943.db2.gz NAFOZZBRUPLHKD-CTVAMRBASA-N -1 3 475.570 4.920 50 30 JJEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)sc2c1 ZINC000102771477 130296757 /nfs/dbraw/zinc/29/67/57/130296757.db2.gz NQEBRQKVMMTXFO-BGJULJLKSA-N -1 3 483.549 4.949 50 30 JJEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102858850 130328956 /nfs/dbraw/zinc/32/89/56/130328956.db2.gz WYPHIRLNUKTBCH-MRJHHRETSA-N -1 3 464.543 4.799 50 30 JJEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C ZINC000006144016 518979820 /nfs/dbraw/zinc/97/98/20/518979820.db2.gz CBVMZNNWISXLHX-HXUWFJFHSA-N -1 3 474.538 4.886 50 30 JJEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124644 519061073 /nfs/dbraw/zinc/06/10/73/519061073.db2.gz JYCHXMMPZYTZMJ-OYHNWAKOSA-N -1 3 474.538 4.814 50 30 JJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000010128058 520257453 /nfs/dbraw/zinc/25/74/53/520257453.db2.gz PHIAGSAJAGPPHK-GOSISDBHSA-N -1 3 472.328 4.831 50 30 JJEAHM CCOc1cc(/C=N/[O-])cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000000654739 520644300 /nfs/dbraw/zinc/64/43/00/520644300.db2.gz FDYJCJPQQKOTBX-NUGSKGIGSA-N -1 3 461.234 4.692 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009271640 520649086 /nfs/dbraw/zinc/64/90/86/520649086.db2.gz MLQSDJDSQPRFSN-NHFXJNLRSA-N -1 3 491.813 4.866 50 30 JJEAHM CCOc1cc([C@@H]2C(=C([O-])c3cc(C)ccc3C)C(=O)C(=O)N2c2nccs2)ccc1O ZINC000016737084 520774285 /nfs/dbraw/zinc/77/42/85/520774285.db2.gz GSSKAYTZXUONKC-HXUWFJFHSA-N -1 3 450.516 4.647 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009312137 520879584 /nfs/dbraw/zinc/87/95/84/520879584.db2.gz QLVMRCJQYYYWDW-RUZDIDTESA-N -1 3 489.524 4.894 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009354037 520880441 /nfs/dbraw/zinc/88/04/41/520880441.db2.gz VTFAPABVYWJLTL-XMMPIXPASA-N -1 3 475.497 4.591 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009015444 520881091 /nfs/dbraw/zinc/88/10/91/520881091.db2.gz WUMDMLXCABVQSI-HSZRJFAPSA-N -1 3 474.469 4.785 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009350858 521034882 /nfs/dbraw/zinc/03/48/82/521034882.db2.gz JXKUGMJAJBEDHL-CMECYCPCSA-N -1 3 471.509 4.982 50 30 JJEAHM CCOC(=O)[C@@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000012412289 521348272 /nfs/dbraw/zinc/34/82/72/521348272.db2.gz YTLWVDDNIIEDNN-QGZVFWFLSA-N -1 3 452.326 4.508 50 30 JJEAHM CCOC(=O)c1c(C)c(C(=O)OC)sc1/N=C/c1cc(Br)cc(OCC)c1[O-] ZINC000009934823 521388509 /nfs/dbraw/zinc/38/85/09/521388509.db2.gz OGTUBOUVPYTUIV-ZVBGSRNCSA-N -1 3 470.341 4.637 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009374296 521481309 /nfs/dbraw/zinc/48/13/09/521481309.db2.gz AVRZABPOTXQSMB-QHCPKHFHSA-N -1 3 457.482 4.655 50 30 JJEAHM COC(=O)/C(=N\[N-]c1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009075574 522738896 /nfs/dbraw/zinc/73/88/96/522738896.db2.gz IBXGRFRXLLGABV-YYADALCUSA-N -1 3 474.502 4.533 50 30 JJEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009453279 524033803 /nfs/dbraw/zinc/03/38/03/524033803.db2.gz DZNVPIQAWJAPDM-LRTDBIEQSA-N -1 3 461.543 4.515 50 30 JJEAHM COc1cccc([C@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000016736922 524168212 /nfs/dbraw/zinc/16/82/12/524168212.db2.gz VPTFVLBHPXWARB-GNNUASRNSA-N -1 3 474.538 4.845 50 30 JJEAHM COc1cccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000016736922 524168217 /nfs/dbraw/zinc/16/82/17/524168217.db2.gz VPTFVLBHPXWARB-GNNUASRNSA-N -1 3 474.538 4.845 50 30 JJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)cc1OC ZINC000022135310 525225132 /nfs/dbraw/zinc/22/51/32/525225132.db2.gz LMSJUHCRDWMIJI-JOCHJYFZSA-N -1 3 462.502 4.772 50 30 JJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C(C)(C)C)on2)cc1OC ZINC000022135309 525392129 /nfs/dbraw/zinc/39/21/29/525392129.db2.gz LMSJUHCRDWMIJI-QFIPXVFZSA-N -1 3 462.502 4.772 50 30 JJEAHM COc1ccc2ccc([O-])c([C@H](c3ccc(C#N)cc3)N3CCN(C(=O)c4ccccc4)CC3)c2c1 ZINC000025685929 525648010 /nfs/dbraw/zinc/64/80/10/525648010.db2.gz ATHMCSLQZHYLSW-LJAQVGFWSA-N -1 3 477.564 4.973 50 30 JJEAHM CCOc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102858846 535688341 /nfs/dbraw/zinc/68/83/41/535688341.db2.gz WYPHIRLNUKTBCH-JBCNATCCSA-N -1 3 464.543 4.799 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000102878784 536568514 /nfs/dbraw/zinc/56/85/14/536568514.db2.gz RGIZFCPCZRGKOJ-MOBKVPTQSA-N -1 3 472.522 4.940 50 30 JJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(O)c2)c1 ZINC000102730894 537074190 /nfs/dbraw/zinc/07/41/90/537074190.db2.gz OTUBMBYFLGFCFD-HOGKFDNTSA-N -1 3 472.522 4.945 50 30 JJEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(Br)cc1 ZINC000000836161 553791718 /nfs/dbraw/zinc/79/17/18/553791718.db2.gz IXNSOWCFWJUASN-INIZCTEOSA-N -1 3 451.114 4.701 50 30 JJEAHM CC([O-])=C1C(=O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(Br)cc1 ZINC000000836161 553791719 /nfs/dbraw/zinc/79/17/19/553791719.db2.gz IXNSOWCFWJUASN-INIZCTEOSA-N -1 3 451.114 4.701 50 30 JJEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccc(Br)cc1 ZINC000000836164 553791753 /nfs/dbraw/zinc/79/17/53/553791753.db2.gz IXNSOWCFWJUASN-MRXNPFEDSA-N -1 3 451.114 4.701 50 30 JJEAHM CC([O-])=C1C(=O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccc(Br)cc1 ZINC000000836164 553791755 /nfs/dbraw/zinc/79/17/55/553791755.db2.gz IXNSOWCFWJUASN-MRXNPFEDSA-N -1 3 451.114 4.701 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccccc1[O-] ZINC000001119252 553911249 /nfs/dbraw/zinc/91/12/49/553911249.db2.gz KEFGCPCMDUMUBF-UHFFFAOYSA-N -1 3 473.396 4.947 50 30 JJEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001186070 553930636 /nfs/dbraw/zinc/93/06/36/553930636.db2.gz RZSLDOCKYHEUIR-RLMNYEENSA-N -1 3 456.454 4.786 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001186070 553930637 /nfs/dbraw/zinc/93/06/37/553930637.db2.gz RZSLDOCKYHEUIR-RLMNYEENSA-N -1 3 456.454 4.786 50 30 JJEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002069391 554021663 /nfs/dbraw/zinc/02/16/63/554021663.db2.gz DNEVDCBKSVXMBS-LJQANCHMSA-N -1 3 478.383 4.721 50 30 JJEAHM O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cc(I)ccc1[O-] ZINC000002085727 554031477 /nfs/dbraw/zinc/03/14/77/554031477.db2.gz AHFAYSNRNGBNQU-ZSOIEALJSA-N -1 3 456.692 4.542 50 30 JJEAHM Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000002409150 554190626 /nfs/dbraw/zinc/19/06/26/554190626.db2.gz JTZOYAXZAQEHAJ-UVHMKAGCSA-N -1 3 456.893 4.660 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cc(Br)ccc1[O-] ZINC000002850852 554378642 /nfs/dbraw/zinc/37/86/42/554378642.db2.gz AKROXNUDIDYIEX-UHFFFAOYSA-N -1 3 473.396 4.892 50 30 JJEAHM COc1c(C)cc(Br)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002862553 554389298 /nfs/dbraw/zinc/38/92/98/554389298.db2.gz MDFCZYWAVWMCIE-JTQLQIEISA-N -1 3 478.437 4.951 50 30 JJEAHM CCOc1ccccc1/C=C/C(=O)c1cc(Br)cc(Br)c(=O)c1[O-] ZINC000008397916 554572870 /nfs/dbraw/zinc/57/28/70/554572870.db2.gz CUHZYJWFKFDMDT-BQYQJAHWSA-N -1 3 454.114 4.572 50 30 JJEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000008916278 554810654 /nfs/dbraw/zinc/81/06/54/554810654.db2.gz AUQYHNDLQUJTSF-UPCLLVRISA-N -1 3 497.975 4.988 50 30 JJEAHM O=C1[N-]/C(=N\N=C\c2ccc(OC(F)F)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000009086891 554889285 /nfs/dbraw/zinc/88/92/85/554889285.db2.gz ZLIHGVADYBTGQH-BYXSLANXSA-N -1 3 457.474 4.767 50 30 JJEAHM N#Cc1ccsc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)c1 ZINC000009222426 554991394 /nfs/dbraw/zinc/99/13/94/554991394.db2.gz UELFQRCKEWVARN-LJQANCHMSA-N -1 3 471.991 4.881 50 30 JJEAHM COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000019848656 555510233 /nfs/dbraw/zinc/51/02/33/555510233.db2.gz WRSXQQLMCXEJHE-QFIPXVFZSA-N -1 3 453.922 4.766 50 30 JJEAHM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3ccc(C(C)=O)cc3)cc2)cc1 ZINC000015856144 556024299 /nfs/dbraw/zinc/02/42/99/556024299.db2.gz JOYXAJKTLPAWIA-FOCLMDBBSA-N -1 3 450.516 4.507 50 30 JJEAHM O=C(Cc1ccccc1)ON[C@@H]([N-]c1cc([N+](=O)[O-])c(Cl)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000025693182 556230198 /nfs/dbraw/zinc/23/01/98/556230198.db2.gz OSQKZKURFZZFSQ-OAHLLOKOSA-N -1 3 498.106 4.555 50 30 JJEAHM C=CCN(C(=O)CSc1nc2[n-]ncc2c(=O)n1-c1cccc2ccccc21)c1ccccc1 ZINC000017780232 556266526 /nfs/dbraw/zinc/26/65/26/556266526.db2.gz UFXZAYHIPPOESX-UHFFFAOYSA-N -1 3 467.554 4.573 50 30 JJEAHM C=CCN(C(=O)CSc1nc2n[n-]cc2c(=O)n1-c1cccc2ccccc21)c1ccccc1 ZINC000017780232 556266529 /nfs/dbraw/zinc/26/65/29/556266529.db2.gz UFXZAYHIPPOESX-UHFFFAOYSA-N -1 3 467.554 4.573 50 30 JJEAHM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cccc(C(C)=O)c3)cc2)c1 ZINC000018068192 556283077 /nfs/dbraw/zinc/28/30/77/556283077.db2.gz HCARGNZBFXLZHW-YPKPFQOOSA-N -1 3 450.516 4.507 50 30 JJEAHM CN(C)c1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000018151840 556294764 /nfs/dbraw/zinc/29/47/64/556294764.db2.gz GRJZNHLPYSYSJP-OAQYLSRUSA-N -1 3 478.346 4.693 50 30 JJEAHM COc1cc(OC)c([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195819 556302841 /nfs/dbraw/zinc/30/28/41/556302841.db2.gz HTQQOPDYCINPMV-QFIPXVFZSA-N -1 3 475.545 4.804 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000019638213 556359077 /nfs/dbraw/zinc/35/90/77/556359077.db2.gz NDBXXDZBQSWCQS-OYHNWAKOSA-N -1 3 498.373 4.698 50 30 biogenic,in-vitro JJEAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3c(C)oc(-n4cccc4)c3C#N)ccc2C)cc1 ZINC000030712991 556370506 /nfs/dbraw/zinc/37/05/06/556370506.db2.gz BAEXZVPWDFRYDQ-UHFFFAOYSA-N -1 3 490.541 4.621 50 30 JJEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2)nc1 ZINC000065063526 569656866 /nfs/dbraw/zinc/65/68/66/569656866.db2.gz MPUNUTAHVRVKAN-UHFFFAOYSA-N -1 3 451.548 4.714 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102929465 569827545 /nfs/dbraw/zinc/82/75/45/569827545.db2.gz YPFXJIOTYDRTQM-JBCNATCCSA-N -1 3 464.543 4.794 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000103854556 569838522 /nfs/dbraw/zinc/83/85/22/569838522.db2.gz MZYUEFSJTCCOII-NXLSWJSLSA-N -1 3 487.508 4.507 50 30 JJEAHM Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000169688910 569871400 /nfs/dbraw/zinc/87/14/00/569871400.db2.gz RGHRGTBKBUTSJT-WXFUMESZSA-N -1 3 469.566 4.858 50 30 JJEAHM [O-]c1cc(Br)ccc1CN=Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1 ZINC000252624150 570087931 /nfs/dbraw/zinc/08/79/31/570087931.db2.gz PHNNLWZGZPJOOC-UHFFFAOYSA-N -1 3 488.434 4.547 50 30 JJEAHM [O-]c1cc(Br)ccc1C=NN=c1nc(N2CCCCCC2)[nH]c(N2CCCCCC2)n1 ZINC000252624150 570087932 /nfs/dbraw/zinc/08/79/32/570087932.db2.gz PHNNLWZGZPJOOC-UHFFFAOYSA-N -1 3 488.434 4.547 50 30 JJEAHM Cc1cc(C)n(-c2nc(N=NCc3c([O-])ccc4ccccc43)nc(Nc3ccccc3)n2)n1 ZINC000008456273 194453858 /nfs/dbraw/zinc/45/38/58/194453858.db2.gz YEPVRTYIAAUOQS-CVKSISIWSA-N -1 3 450.506 4.723 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102489788 130143329 /nfs/dbraw/zinc/14/33/29/130143329.db2.gz AIBIWYFYTWGEFH-ZHHPLPSFSA-N -1 3 474.469 4.628 50 30 JJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102489788 130143334 /nfs/dbraw/zinc/14/33/34/130143334.db2.gz AIBIWYFYTWGEFH-ZHHPLPSFSA-N -1 3 474.469 4.628 50 30 JJEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)ccc1O ZINC000102626150 130226635 /nfs/dbraw/zinc/22/66/35/130226635.db2.gz SBLWEHZOKDGLQD-JBCNATCCSA-N -1 3 480.314 4.790 50 30 JJEAHM C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C([O-])=C(C#N)c2ccccn2)c1 ZINC000009282908 518814452 /nfs/dbraw/zinc/81/44/52/518814452.db2.gz OCIWJJLOEIJUJR-OAQYLSRUSA-N -1 3 481.961 4.615 50 30 JJEAHM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009243113 519050078 /nfs/dbraw/zinc/05/00/78/519050078.db2.gz RJGLNLRHLPIHNH-NRFANRHFSA-N -1 3 476.554 4.995 50 30 JJEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009328857 519840350 /nfs/dbraw/zinc/84/03/50/519840350.db2.gz YTLYYVLADZYWRB-NRFANRHFSA-N -1 3 462.527 4.821 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000001130210 520497738 /nfs/dbraw/zinc/49/77/38/520497738.db2.gz GKBSVRBDWJBDMC-ZSEKCTLFSA-N -1 3 457.910 4.572 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009008343 520649408 /nfs/dbraw/zinc/64/94/08/520649408.db2.gz YZYXDEMFBFSAOP-MRJHHRETSA-N -1 3 471.395 4.521 50 30 JJEAHM CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000009113403 520775015 /nfs/dbraw/zinc/77/50/15/520775015.db2.gz OXXOALLMTDZTMY-KSFYIVLOSA-N -1 3 489.996 4.771 50 30 biogenic JJEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000009246579 520781914 /nfs/dbraw/zinc/78/19/14/520781914.db2.gz WMPHJDNKUVNDMC-MWTRTKDXSA-N -1 3 467.949 4.979 50 30 JJEAHM CC[NH+]1CCN(c2ccc(/N=C/c3cc(Br)c([O-])c(Br)c3[O-])cc2)CC1 ZINC000009934835 521697252 /nfs/dbraw/zinc/69/72/52/521697252.db2.gz RDARBOIQVIYSED-WSDLNYQXSA-N -1 3 483.204 4.515 50 30 JJEAHM Cc1cc(C)nc([N-]/N=C/c2c(=O)n3cccc(C)c3nc2Nc2ccc(SC(F)F)cc2)n1 ZINC000012524507 524576371 /nfs/dbraw/zinc/57/63/71/524576371.db2.gz DCLKKFQIJSYBNV-RPPGKUMJSA-N -1 3 481.532 4.914 50 30 JJEAHM Cc1cc(C=O)c([O-])c(/C=N/N=C(/N/N=C/c2cc(C)cc(C=O)c2O)SCc2ccccc2)c1 ZINC000003123157 524608877 /nfs/dbraw/zinc/60/88/77/524608877.db2.gz PJONDSAZFGXAQC-ZDMXEENZSA-N -1 3 488.569 4.587 50 30 JJEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)nc2c(C)c1 ZINC000009245659 525698249 /nfs/dbraw/zinc/69/82/49/525698249.db2.gz GQPYQSMKLQLESL-QHCPKHFHSA-N -1 3 499.548 4.862 50 30 JJEAHM O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc(Br)ccc1[O-] ZINC000015018435 527041046 /nfs/dbraw/zinc/04/10/46/527041046.db2.gz KZBNNKOHOLEGRZ-ZSOIEALJSA-N -1 3 454.143 4.809 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102882807 536660163 /nfs/dbraw/zinc/66/01/63/536660163.db2.gz FRXDPWNHVPHFAB-ZHHPLPSFSA-N -1 3 479.916 4.992 50 30 JJEAHM COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000000626563 553714739 /nfs/dbraw/zinc/71/47/39/553714739.db2.gz PAJOMZBUVDHRHG-LJQANCHMSA-N -1 3 478.383 4.719 50 30 biogenic,in-vitro JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000000861448 553802216 /nfs/dbraw/zinc/80/22/16/553802216.db2.gz YHUZSEZJRZPRTL-IQMFZBJNSA-N -1 3 483.948 4.597 50 30 JJEAHM COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1[O-] ZINC000001112217 553909402 /nfs/dbraw/zinc/90/94/02/553909402.db2.gz GEVPQDSWAGTBBD-NRFANRHFSA-N -1 3 479.330 4.811 50 30 JJEAHM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2Cc2ccco2)cc1 ZINC000001121243 553911935 /nfs/dbraw/zinc/91/19/35/553911935.db2.gz SICYEMZHASYNKH-HXUWFJFHSA-N -1 3 496.313 4.607 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000001148994 553916395 /nfs/dbraw/zinc/91/63/95/553916395.db2.gz PUYATZHSSAFLMO-YUNKPMOVSA-N -1 3 459.951 4.650 50 30 JJEAHM COc1ccc([C@@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002426494 554201961 /nfs/dbraw/zinc/20/19/61/554201961.db2.gz MVPPQTLXVIGNDH-QFIPXVFZSA-N -1 3 498.539 4.682 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(Br)ccc1[O-] ZINC000002858635 554385046 /nfs/dbraw/zinc/38/50/46/554385046.db2.gz OBXWVLMMIKTEDS-UHFFFAOYSA-N -1 3 481.322 4.608 50 30 JJEAHM CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c([O-])c(OCC)c3)C(=O)N2C)cc1 ZINC000008438924 554589903 /nfs/dbraw/zinc/58/99/03/554589903.db2.gz RIRRXDQSRCTWKV-FRYIGISESA-N -1 3 460.939 4.855 50 30 JJEAHM COc1ccc(Nc2nc(N=NC(C)c3ccc(N)cc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872709 554769273 /nfs/dbraw/zinc/76/92/73/554769273.db2.gz LUWLHFAMFNRTBC-IBBHUPRXSA-N -1 3 485.508 4.694 50 30 JJEAHM C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1[O-])c1ccccc1 ZINC000009019850 554866986 /nfs/dbraw/zinc/86/69/86/554866986.db2.gz QYXXKZAAMLEXCB-BVRXZJNESA-N -1 3 491.345 4.688 50 30 JJEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Br)c1[O-] ZINC000009560052 555355960 /nfs/dbraw/zinc/35/59/60/555355960.db2.gz DBMAUUHZIIONQK-WMLDXEAASA-N -1 3 486.362 4.566 50 30 JJEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000013552955 555493206 /nfs/dbraw/zinc/49/32/06/555493206.db2.gz MGCSLUSIEXISEY-HSZRJFAPSA-N -1 3 462.502 4.872 50 30 JJEAHM Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc([O-])c(I)c2)S1 ZINC000013940394 555650949 /nfs/dbraw/zinc/65/09/49/555650949.db2.gz QYLYTSNGYLFYFH-NVNXTCNLSA-N -1 3 470.719 4.850 50 30 JJEAHM CCCOc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000018066046 556282168 /nfs/dbraw/zinc/28/21/68/556282168.db2.gz CZXINPNTHRBICH-PFBJBMPXSA-N -1 3 497.551 4.797 50 30 JJEAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000027534075 556293601 /nfs/dbraw/zinc/29/36/01/556293601.db2.gz PJWZMUIDIXXDBX-UHFFFAOYSA-N -1 3 452.919 4.737 50 30 JJEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@@H]3c2ccnc3ccccc32)cc1OC ZINC000018200584 556308325 /nfs/dbraw/zinc/30/83/25/556308325.db2.gz MMADDGNOYKMTBL-IQMFZBJNSA-N -1 3 468.513 4.639 50 30 JJEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccnc3ccccc32)cc1OC ZINC000018200584 556308327 /nfs/dbraw/zinc/30/83/27/556308327.db2.gz MMADDGNOYKMTBL-IQMFZBJNSA-N -1 3 468.513 4.639 50 30 JJEAHM COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000019535850 556352968 /nfs/dbraw/zinc/35/29/68/556352968.db2.gz PJOZNKFFUWJOOP-HXUWFJFHSA-N -1 3 476.367 4.617 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019637669 556359045 /nfs/dbraw/zinc/35/90/45/556359045.db2.gz SEEPWMFWZIKLBQ-NYHFZMIOSA-N -1 3 453.922 4.589 50 30 JJEAHM Cn1c2ccccc2nc1C(C#N)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000032682250 556470456 /nfs/dbraw/zinc/47/04/56/556470456.db2.gz KPKFRMVLRNJDQJ-SFHVURJKSA-N -1 3 464.934 4.518 50 30 JJEAHM C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2)nc1 ZINC000065063592 569657007 /nfs/dbraw/zinc/65/70/07/569657007.db2.gz SODWXAHHKMECNZ-UHFFFAOYSA-N -1 3 451.548 4.516 50 30 JJEAHM CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000100747825 569768668 /nfs/dbraw/zinc/76/86/68/569768668.db2.gz YZOLOBOFIHOMDO-OAQYLSRUSA-N -1 3 489.410 4.534 50 30 JJEAHM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cccc(C(C)=O)c3)cc2)c1 ZINC000102946832 569829710 /nfs/dbraw/zinc/82/97/10/569829710.db2.gz HCARGNZBFXLZHW-BUHFOSPRSA-N -1 3 450.516 4.507 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000104076474 569840399 /nfs/dbraw/zinc/84/03/99/569840399.db2.gz VPIXYXOUXQKMIH-GFPXOENDSA-N -1 3 471.509 4.895 50 30 JJEAHM COc1ccccc1CN1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000328579103 570179000 /nfs/dbraw/zinc/17/90/00/570179000.db2.gz QWCFFBYXONYYAI-UHFFFAOYSA-N -1 3 486.568 4.858 50 30 JJEAHM N#Cc1c([N-]C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)oc(-c2ccco2)c1-c1ccco1 ZINC000003276783 194260390 /nfs/dbraw/zinc/26/03/90/194260390.db2.gz KGKHCQISHDCCBB-UHFFFAOYSA-N -1 3 477.498 4.708 50 30 JJEAHM COc1cc(Br)c(Br)c(C=NN=c2[nH]c3ccccc3s2)c1[O-] ZINC000004178767 194383246 /nfs/dbraw/zinc/38/32/46/194383246.db2.gz OXAKNXGNEVFPCD-CNHKJKLMSA-N -1 3 457.147 4.982 50 30 JJEAHM C=CCOC[C@@H](O)CN(Cc1nc(=O)c2c(-c3ccc(C)c(C)c3)csc2[n-]1)C1CCCCC1 ZINC000036207585 128298206 /nfs/dbraw/zinc/29/82/06/128298206.db2.gz SXWRIHHGKMDOCJ-QFIPXVFZSA-N -1 3 481.662 4.967 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102486112 130140242 /nfs/dbraw/zinc/14/02/42/130140242.db2.gz HWLLAWFDHIYODX-HOGKFDNTSA-N -1 3 494.569 4.802 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102505873 130160051 /nfs/dbraw/zinc/16/00/51/130160051.db2.gz VKBMLUKBKVEGGW-ZHHPLPSFSA-N -1 3 474.469 4.628 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102567697 130212455 /nfs/dbraw/zinc/21/24/55/130212455.db2.gz UVBQMHGQUKRLQR-NXLSWJSLSA-N -1 3 487.508 4.507 50 30 JJEAHM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)nc2c(C)c1 ZINC000102653889 130233232 /nfs/dbraw/zinc/23/32/32/130233232.db2.gz QUHXDPHFRMYLDR-COUQNMRISA-N -1 3 499.548 4.706 50 30 JJEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)sc2c1 ZINC000102771474 130296789 /nfs/dbraw/zinc/29/67/89/130296789.db2.gz NQEBRQKVMMTXFO-JEFHYQBXSA-N -1 3 483.549 4.949 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102882942 130362715 /nfs/dbraw/zinc/36/27/15/130362715.db2.gz IQDRTXFQNFNXNS-JBCNATCCSA-N -1 3 471.395 4.521 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102883303 130363119 /nfs/dbraw/zinc/36/31/19/130363119.db2.gz LQMKADXBWIQNCA-MRJHHRETSA-N -1 3 464.543 4.794 50 30 JJEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102885501 130366157 /nfs/dbraw/zinc/36/61/57/130366157.db2.gz UZHHBZOFRBSPAG-ZHHPLPSFSA-N -1 3 462.502 4.715 50 30 JJEAHM C=CCOC[C@H](O)CN(Cc1nc(=O)c2c(-c3ccc(C)c(C)c3)csc2[n-]1)C1CCCCC1 ZINC000036207586 518995741 /nfs/dbraw/zinc/99/57/41/518995741.db2.gz SXWRIHHGKMDOCJ-JOCHJYFZSA-N -1 3 481.662 4.967 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccccc1[O-] ZINC000002858064 519224014 /nfs/dbraw/zinc/22/40/14/519224014.db2.gz XTPOUCHAQJXCDM-UHFFFAOYSA-N -1 3 470.554 4.799 50 30 JJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000010128055 520257664 /nfs/dbraw/zinc/25/76/64/520257664.db2.gz PHIAGSAJAGPPHK-SFHVURJKSA-N -1 3 472.328 4.831 50 30 JJEAHM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c([O-])cc2Br)C1=O ZINC000009295954 520538606 /nfs/dbraw/zinc/53/86/06/520538606.db2.gz IISRKZGQCNSVCP-YVLHZVERSA-N -1 3 476.348 4.707 50 30 JJEAHM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Br)c([O-])c(OC)c2)C1=O ZINC000006173518 520539418 /nfs/dbraw/zinc/53/94/18/520539418.db2.gz PQJVTRMXVDOEFL-WJDWOHSUSA-N -1 3 476.348 4.707 50 30 JJEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000009762402 520778477 /nfs/dbraw/zinc/77/84/77/520778477.db2.gz BEQQSKJCJFDMOE-SIJSFFJVSA-N -1 3 456.926 4.675 50 30 JJEAHM CCOC(=O)[C@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)c1ccc(F)cc1)C(F)(F)F ZINC000012412291 521174327 /nfs/dbraw/zinc/17/43/27/521174327.db2.gz YTLWVDDNIIEDNN-KRWDZBQOSA-N -1 3 452.326 4.508 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009014881 521480943 /nfs/dbraw/zinc/48/09/43/521480943.db2.gz GUSIFIORZZVTKM-JOCHJYFZSA-N -1 3 472.453 4.554 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009014881 521480952 /nfs/dbraw/zinc/48/09/52/521480952.db2.gz GUSIFIORZZVTKM-JOCHJYFZSA-N -1 3 472.453 4.554 50 30 JJEAHM COc1cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012409824 522930829 /nfs/dbraw/zinc/93/08/29/522930829.db2.gz DEKWPOHLNHIAFT-ZSEKCTLFSA-N -1 3 482.924 4.728 50 30 JJEAHM Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)c1 ZINC000011691976 524156941 /nfs/dbraw/zinc/15/69/41/524156941.db2.gz PTBJDLPFSJWUKR-CCVNUDIWSA-N -1 3 450.502 4.624 50 30 JJEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)c(OC)c1OC ZINC000012408360 525431161 /nfs/dbraw/zinc/43/11/61/525431161.db2.gz QQERJCLTXBVLLB-ZUOKHONESA-N -1 3 482.924 4.728 50 30 JJEAHM O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1cc(Br)ccc1[O-] ZINC000033291237 527040774 /nfs/dbraw/zinc/04/07/74/527040774.db2.gz KZBNNKOHOLEGRZ-RIYZIHGNSA-N -1 3 454.143 4.809 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000096451889 536658994 /nfs/dbraw/zinc/65/89/94/536658994.db2.gz KKCSUMQEYLDQNF-GSJDOASHSA-N -1 3 471.509 4.895 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000096451890 536659785 /nfs/dbraw/zinc/65/97/85/536659785.db2.gz KKCSUMQEYLDQNF-JGMOMGQESA-N -1 3 471.509 4.895 50 30 JJEAHM CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002069390 554021654 /nfs/dbraw/zinc/02/16/54/554021654.db2.gz DNEVDCBKSVXMBS-IBGZPJMESA-N -1 3 478.383 4.721 50 30 JJEAHM Cc1ccc(/N=C2/S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)cc1 ZINC000002168296 554076135 /nfs/dbraw/zinc/07/61/35/554076135.db2.gz COKLGYHNCHTQSI-NIQTYAIASA-N -1 3 450.301 4.539 50 30 JJEAHM C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21 ZINC000002265097 554124666 /nfs/dbraw/zinc/12/46/66/554124666.db2.gz BZNNKKPAOSLVSS-UGGDBLJYSA-N -1 3 478.556 4.506 50 30 JJEAHM COc1ccc([C@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002417091 554195920 /nfs/dbraw/zinc/19/59/20/554195920.db2.gz RGNBLWWKTVKNLO-OAQYLSRUSA-N -1 3 468.513 4.673 50 30 JJEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000002502102 554229684 /nfs/dbraw/zinc/22/96/84/554229684.db2.gz WLFNOYRMQHQFFK-FQEVSTJZSA-N -1 3 474.538 4.886 50 30 JJEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000002502103 554229688 /nfs/dbraw/zinc/22/96/88/554229688.db2.gz WLFNOYRMQHQFFK-HXUWFJFHSA-N -1 3 474.538 4.886 50 30 JJEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000008817681 554700671 /nfs/dbraw/zinc/70/06/71/554700671.db2.gz BPRFZFMKBKJKNA-OAQYLSRUSA-N -1 3 464.543 4.950 50 30 JJEAHM CCOC(=O)/C(=N\[N-]c1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000008818225 554701926 /nfs/dbraw/zinc/70/19/26/554701926.db2.gz WCDAPHGAQCARHK-HPNDGRJYSA-N -1 3 488.529 4.923 50 30 JJEAHM O=C(C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000008818378 554702144 /nfs/dbraw/zinc/70/21/44/554702144.db2.gz OZDRLOCYONWLAH-IBGZPJMESA-N -1 3 480.274 4.535 50 30 JJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@H]3c3cccnc3)sc2c1 ZINC000008845273 554742016 /nfs/dbraw/zinc/74/20/16/554742016.db2.gz YXZMRWFJPXZKGI-OAQYLSRUSA-N -1 3 457.511 4.791 50 30 JJEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Cl)c([O-])c(OCC)c2)cc1 ZINC000013568526 555506439 /nfs/dbraw/zinc/50/64/39/555506439.db2.gz GSSLPSOOEFHVCT-MAUKXSAKSA-N -1 3 455.938 4.847 50 30 JJEAHM CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(Cl)c([O-])c(OCC)c2)cc1 ZINC000013568527 555506463 /nfs/dbraw/zinc/50/64/63/555506463.db2.gz GSSLPSOOEFHVCT-CRAIPNDOSA-N -1 3 455.938 4.847 50 30 JJEAHM [O-]c1ccc(Br)cc1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019835396 555506687 /nfs/dbraw/zinc/50/66/87/555506687.db2.gz DTPAOZFJHJYTRC-NLRVBDNBSA-N -1 3 450.380 4.896 50 30 JJEAHM O=C1[N-]c2c(cc(Br)cc2[N+](=O)[O-])/C1=N/N=C1\CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000020028436 555603873 /nfs/dbraw/zinc/60/38/73/555603873.db2.gz IZYVUNMCTBGMFV-MFKUBSTISA-N -1 3 486.713 4.974 50 30 JJEAHM COc1ccc2ccc([O-])c([C@@H](c3ccc(C#N)cc3)N3CCN(C(=O)c4ccccc4)CC3)c2c1 ZINC000025685932 556229563 /nfs/dbraw/zinc/22/95/63/556229563.db2.gz ATHMCSLQZHYLSW-GDLZYMKVSA-N -1 3 477.564 4.973 50 30 JJEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000018197664 556304003 /nfs/dbraw/zinc/30/40/03/556304003.db2.gz LPZSCBQXCMCMIV-HJPURHCSSA-N -1 3 485.565 4.900 50 30 JJEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC ZINC000018197802 556304396 /nfs/dbraw/zinc/30/43/96/556304396.db2.gz JUNQFKCTZPPEME-RBZFPXEDSA-N -1 3 481.936 4.753 50 30 JJEAHM C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000032741586 556481081 /nfs/dbraw/zinc/48/10/81/556481081.db2.gz DCZFGZNHBDBFFG-UHFFFAOYSA-N -1 3 475.530 4.739 50 30 JJEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1 ZINC000032906988 556531440 /nfs/dbraw/zinc/53/14/40/556531440.db2.gz USOACVJYIUOIQJ-UHFFFAOYSA-N -1 3 460.481 4.501 50 30 JJEAHM CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466957 569745241 /nfs/dbraw/zinc/74/52/41/569745241.db2.gz BSKROCSJHFIUCX-BBNBJWFKSA-N -1 3 480.327 4.629 50 30 JJEAHM CCOc1cc(/C=C2/S/C(=N\c3cc(C)ccc3C)NC2=O)cc(I)c1[O-] ZINC000098087424 569750648 /nfs/dbraw/zinc/75/06/48/569750648.db2.gz XGOQFOQNSUGUSR-LICLKQGHSA-N -1 3 494.354 4.904 50 30 JJEAHM COc1ccc(C(=O)C=CNc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000100331612 569757572 /nfs/dbraw/zinc/75/75/72/569757572.db2.gz DCFIELGBKQRTCL-CCEZHUSRSA-N -1 3 452.532 4.622 50 30 JJEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101294060 569789909 /nfs/dbraw/zinc/78/99/09/569789909.db2.gz GGXBMUPDIYPJAT-HOGKFDNTSA-N -1 3 476.554 4.960 50 30 JJEAHM CCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)S/C1=N/c1ccccc1 ZINC000101510017 569801284 /nfs/dbraw/zinc/80/12/84/569801284.db2.gz GQHHRHLEWIIWCT-DDRRTAJHSA-N -1 3 480.327 4.629 50 30 JJEAHM COc1ccccc1N=C1C=C([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O ZINC000103746728 569837652 /nfs/dbraw/zinc/83/76/52/569837652.db2.gz CTJIPENAQJRQBP-LHLOQNFPSA-N -1 3 497.370 4.828 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000104137412 569841826 /nfs/dbraw/zinc/84/18/26/569841826.db2.gz OEBVQEJJJNANAW-AYWGPLOBSA-N -1 3 479.916 4.992 50 30 JJEAHM COc1cc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(Br)c1[O-] ZINC000239174159 570049231 /nfs/dbraw/zinc/04/92/31/570049231.db2.gz PJYYDZLAGOZOGP-UHFFFAOYSA-N -1 3 478.390 4.885 50 30 JJEAHM Cc1ccc(N=C2S/C(=C/c3ccc([O-])c(I)c3)C(=O)N2C)cc1 ZINC000252597051 570084660 /nfs/dbraw/zinc/08/46/60/570084660.db2.gz COKLGYHNCHTQSI-MSWOZKQMSA-N -1 3 450.301 4.539 50 30 JJEAHM Cc1ccc(N=C2S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)cc1 ZINC000252597052 570084682 /nfs/dbraw/zinc/08/46/82/570084682.db2.gz COKLGYHNCHTQSI-UDIJICLVSA-N -1 3 450.301 4.539 50 30 JJEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000004067364 194374501 /nfs/dbraw/zinc/37/45/01/194374501.db2.gz VSECHMDKOOIKIU-HXUWFJFHSA-N -1 3 490.394 4.887 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102493684 130148252 /nfs/dbraw/zinc/14/82/52/130148252.db2.gz CMDDMORYSRSDPF-IUKMQXEJSA-N -1 3 489.524 4.737 50 30 JJEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102507874 130162098 /nfs/dbraw/zinc/16/20/98/130162098.db2.gz QATSRKOTWLCNHS-MRJHHRETSA-N -1 3 464.543 4.794 50 30 JJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102510882 130164992 /nfs/dbraw/zinc/16/49/92/130164992.db2.gz MQXVEOQTLOVZBZ-MOBKVPTQSA-N -1 3 472.522 4.940 50 30 JJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102676858 130235862 /nfs/dbraw/zinc/23/58/62/130235862.db2.gz NAFOZZBRUPLHKD-SJKYFALESA-N -1 3 475.570 4.920 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102799343 130308093 /nfs/dbraw/zinc/30/80/93/130308093.db2.gz RUYKJWRKHUTMFU-NHFXJNLRSA-N -1 3 476.554 4.871 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102801178 130310118 /nfs/dbraw/zinc/31/01/18/130310118.db2.gz VAYMBQJRERSISI-JBCNATCCSA-N -1 3 494.569 4.802 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878668 130352816 /nfs/dbraw/zinc/35/28/16/130352816.db2.gz HQJDJFAGLNGJAP-SBXHHDGASA-N -1 3 459.498 4.729 50 30 JJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878668 130352820 /nfs/dbraw/zinc/35/28/20/130352820.db2.gz HQJDJFAGLNGJAP-SBXHHDGASA-N -1 3 459.498 4.729 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102882944 130362807 /nfs/dbraw/zinc/36/28/07/130362807.db2.gz IQDRTXFQNFNXNS-MRJHHRETSA-N -1 3 471.395 4.521 50 30 JJEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009461232 520432126 /nfs/dbraw/zinc/43/21/26/520432126.db2.gz XKFBJGBYHOUGTR-QHCPKHFHSA-N -1 3 462.502 4.872 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009331722 520647903 /nfs/dbraw/zinc/64/79/03/520647903.db2.gz RSBMHTXUJUNNGX-YDJIHCHBSA-N -1 3 491.813 4.866 50 30 JJEAHM CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000009113406 520775419 /nfs/dbraw/zinc/77/54/19/520775419.db2.gz OXXOALLMTDZTMY-OPAMFIHVSA-N -1 3 489.996 4.771 50 30 biogenic JJEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000009246575 520781541 /nfs/dbraw/zinc/78/15/41/520781541.db2.gz WMPHJDNKUVNDMC-HJPURHCSSA-N -1 3 467.949 4.979 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009375319 521035614 /nfs/dbraw/zinc/03/56/14/521035614.db2.gz SBWVSLUBNOQJKG-DEOSSOPVSA-N -1 3 459.498 4.885 50 30 JJEAHM COc1cc(/C=N/N2C(=O)/C(=C/c3cc(Cl)c(O)c(OC)c3)SC2=S)cc(Cl)c1[O-] ZINC000015016572 521983522 /nfs/dbraw/zinc/98/35/22/521983522.db2.gz BYZNKWDYAHIONZ-CRDRIZJUSA-N -1 3 485.370 4.657 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000009185675 522421378 /nfs/dbraw/zinc/42/13/78/522421378.db2.gz WEVGWETYUWHNQA-LJQANCHMSA-N -1 3 462.527 4.638 50 30 JJEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)ccc1O ZINC000009272494 522919190 /nfs/dbraw/zinc/91/91/90/522919190.db2.gz FULKGTBINDUTHV-OAQYLSRUSA-N -1 3 480.314 4.946 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009271113 523570105 /nfs/dbraw/zinc/57/01/05/523570105.db2.gz MQBYSQJTHPQWQI-FQEVSTJZSA-N -1 3 450.516 4.560 50 30 JJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009453274 524052669 /nfs/dbraw/zinc/05/26/69/524052669.db2.gz DZNVPIQAWJAPDM-ZSEKCTLFSA-N -1 3 461.543 4.515 50 30 JJEAHM Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)c1 ZINC000009459387 524156159 /nfs/dbraw/zinc/15/61/59/524156159.db2.gz PTMUPXGVHIXGEV-CCVNUDIWSA-N -1 3 450.502 4.624 50 30 JJEAHM COc1ccc(Nc2nc(N=NCc3ccccc3F)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921152 524718920 /nfs/dbraw/zinc/71/89/20/524718920.db2.gz RRMRPCOJTDBBNE-AFUMVMLFSA-N -1 3 474.456 4.861 50 30 JJEAHM COc1ccc(Nc2nc(N=NCc3cccc(F)c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921160 524720380 /nfs/dbraw/zinc/72/03/80/524720380.db2.gz NSKUDXCMRYCLTI-AFUMVMLFSA-N -1 3 474.456 4.861 50 30 JJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000009065436 525217926 /nfs/dbraw/zinc/21/79/26/525217926.db2.gz LJLYUWROTZOGRZ-OAQYLSRUSA-N -1 3 464.543 4.868 50 30 JJEAHM COc1cccc(/C=C2\Oc3c(c(C)c(CN4CCCC4)c([O-])c3CN3CCCC3)C2=O)c1OC ZINC000011865251 525766540 /nfs/dbraw/zinc/76/65/40/525766540.db2.gz IWQOQDRXYBIVOA-HAHDFKILSA-N -1 3 478.589 4.526 50 30 JJEAHM [O-]c1cc(O)c(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br ZINC000009311751 526335499 /nfs/dbraw/zinc/33/54/99/526335499.db2.gz UVNZUGVOYCFBBI-ZMOGYAJESA-N -1 3 492.337 4.979 50 30 JJEAHM O=[N+]([O-])c1ccc2c(ccc([O-])c2CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000009310343 527380037 /nfs/dbraw/zinc/38/00/37/527380037.db2.gz KRDVRVKJBVAXTB-WGOQTCKBSA-N -1 3 484.520 4.819 50 30 JJEAHM O=[N+]([O-])c1ccc2c(ccc([O-])c2C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCCC3)n2)c1 ZINC000009310343 527380042 /nfs/dbraw/zinc/38/00/42/527380042.db2.gz KRDVRVKJBVAXTB-WGOQTCKBSA-N -1 3 484.520 4.819 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000000861450 553802198 /nfs/dbraw/zinc/80/21/98/553802198.db2.gz YHUZSEZJRZPRTL-NPMXOYFQSA-N -1 3 483.948 4.597 50 30 JJEAHM COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(c4nc(C)c(C)s4)[C@H]3c3ccco3)oc21 ZINC000001052668 553901903 /nfs/dbraw/zinc/90/19/03/553901903.db2.gz WBZXYKBWZYFIBA-SFHVURJKSA-N -1 3 450.472 4.891 50 30 JJEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@H]2c2ccc(O)cc2)nc1C ZINC000001136851 553915213 /nfs/dbraw/zinc/91/52/13/553915213.db2.gz RBEQDYAZWBBTOU-HXUWFJFHSA-N -1 3 462.527 4.759 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000001148989 553916492 /nfs/dbraw/zinc/91/64/92/553916492.db2.gz PUYATZHSSAFLMO-FKIZINRSSA-N -1 3 459.951 4.650 50 30 JJEAHM CN1CCc2c(sc(/N=C/c3cc(Br)ccc3[O-])c2C(=O)OC(C)(C)C)C1 ZINC000001820078 553992924 /nfs/dbraw/zinc/99/29/24/553992924.db2.gz CITKIFGYQGCMFI-LSHDLFTRSA-N -1 3 451.386 4.910 50 30 JJEAHM Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)c1 ZINC000001889825 554000825 /nfs/dbraw/zinc/00/08/25/554000825.db2.gz WYFQNGNTLJBTBA-CCVNUDIWSA-N -1 3 450.502 4.624 50 30 JJEAHM Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([O-])c3)c3nc4ccccc4nc32)cc1C ZINC000001900349 554002378 /nfs/dbraw/zinc/00/23/78/554002378.db2.gz IEGWGRQFGYUFPE-CCVNUDIWSA-N -1 3 450.502 4.624 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000002853865 554381700 /nfs/dbraw/zinc/38/17/00/554381700.db2.gz QXRQXIQTRYJPIR-UHFFFAOYSA-N -1 3 473.396 4.947 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1[O-] ZINC000002858580 554384979 /nfs/dbraw/zinc/38/49/79/554384979.db2.gz GXEXHMFMIVURRW-UHFFFAOYSA-N -1 3 463.588 4.999 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccccc1[O-] ZINC000002859026 554385544 /nfs/dbraw/zinc/38/55/44/554385544.db2.gz QCGPHTMQFAFQRF-UHFFFAOYSA-N -1 3 498.630 4.685 50 30 JJEAHM COc1ccc(C(=O)C=CNc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000006101574 554505377 /nfs/dbraw/zinc/50/53/77/554505377.db2.gz DCFIELGBKQRTCL-PFONDFGASA-N -1 3 452.532 4.622 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000006444652 554538919 /nfs/dbraw/zinc/53/89/19/554538919.db2.gz UPQNUZINAFLJOH-HXUWFJFHSA-N -1 3 463.559 4.936 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000008739150 554640961 /nfs/dbraw/zinc/64/09/61/554640961.db2.gz HAJWEBMESMKXSP-QHCPKHFHSA-N -1 3 462.502 4.907 50 30 JJEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000008741738 554644391 /nfs/dbraw/zinc/64/43/91/554644391.db2.gz ZPEIYUMLGKDPBB-UBFVSLLYSA-N -1 3 499.592 4.867 50 30 JJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(C)cc4)[C@@H]3c3cccnc3)sc2c1 ZINC000008845274 554742008 /nfs/dbraw/zinc/74/20/08/554742008.db2.gz YXZMRWFJPXZKGI-NRFANRHFSA-N -1 3 457.511 4.791 50 30 JJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008858106 554754816 /nfs/dbraw/zinc/75/48/16/554754816.db2.gz ZSWIBVCHJGGEKV-DEOSSOPVSA-N -1 3 474.513 4.671 50 30 JJEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000008860025 554756553 /nfs/dbraw/zinc/75/65/53/554756553.db2.gz DSKSLHRCICOVSR-XMMPIXPASA-N -1 3 456.498 4.828 50 30 JJEAHM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1[O-] ZINC000009560033 555355628 /nfs/dbraw/zinc/35/56/28/555355628.db2.gz PPUQCOVGSSLGEV-OCCSQVGLSA-N -1 3 476.754 4.821 50 30 JJEAHM CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Cl)c([O-])c(OCC)c2)cc1 ZINC000013568528 555506468 /nfs/dbraw/zinc/50/64/68/555506468.db2.gz GSSLPSOOEFHVCT-YJBOKZPZSA-N -1 3 455.938 4.847 50 30 JJEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013571313 555509641 /nfs/dbraw/zinc/50/96/41/555509641.db2.gz NICSPSSDMLAASA-QHCPKHFHSA-N -1 3 460.486 4.648 50 30 JJEAHM O=C(C1=C([O-])C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000019898588 555534471 /nfs/dbraw/zinc/53/44/71/555534471.db2.gz NPLYUEVLWYUSJT-FQEVSTJZSA-N -1 3 474.319 4.998 50 30 JJEAHM COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000019901262 555535471 /nfs/dbraw/zinc/53/54/71/555535471.db2.gz YRGDJMNKAWUAOU-OAQYLSRUSA-N -1 3 458.986 4.671 50 30 JJEAHM N#Cc1c(N)nc2sc(C(=O)c3cccc(Br)c3)c(N)c2c1-c1ccc([O-])cc1 ZINC000020029179 555604384 /nfs/dbraw/zinc/60/43/84/555604384.db2.gz UFARBZLTQONPGK-UHFFFAOYSA-N -1 3 465.332 4.698 50 30 JJEAHM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cccc(C(C)=O)c3)cc2)cc1 ZINC000015856297 556024252 /nfs/dbraw/zinc/02/42/52/556024252.db2.gz ZYACAELJFHKENJ-PFONDFGASA-N -1 3 450.516 4.507 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(Cl)cc2)cc1OC ZINC000018196980 556303800 /nfs/dbraw/zinc/30/38/00/556303800.db2.gz WAVWCTWGVLEEPV-XOBRGWDASA-N -1 3 451.910 4.744 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(SC)cc2)cc1OC ZINC000018197124 556304071 /nfs/dbraw/zinc/30/40/71/556304071.db2.gz WDDOBDLYQHKDQS-BTYIYWSLSA-N -1 3 463.559 4.813 50 30 JJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(SC)cc2)cc1OC ZINC000018197124 556304074 /nfs/dbraw/zinc/30/40/74/556304074.db2.gz WDDOBDLYQHKDQS-BTYIYWSLSA-N -1 3 463.559 4.813 50 30 JJEAHM Cn1c2ccccc2nc1C(C#N)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000032682252 556470375 /nfs/dbraw/zinc/47/03/75/556470375.db2.gz KPKFRMVLRNJDQJ-GOSISDBHSA-N -1 3 464.934 4.518 50 30 JJEAHM C=CCc1cccc([C@H]2OC(c3ccc(NC(=O)c4ccc(C)cc4)cc3)=NN2C(C)=O)c1[O-] ZINC000064567361 569619677 /nfs/dbraw/zinc/61/96/77/569619677.db2.gz WYSCGFBXHQMXDH-HHHXNRCGSA-N -1 3 455.514 4.921 50 30 JJEAHM CCOC([O-])=NC(=O)C(=CNc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1)C(C)=O ZINC000100913159 569775541 /nfs/dbraw/zinc/77/55/41/569775541.db2.gz GCIXNTDLYOFFNS-UVTDQMKNSA-N -1 3 471.819 4.704 50 30 JJEAHM CCOC(=O)[N-]C(=O)C(=CNc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1)C(C)=O ZINC000100913159 569775542 /nfs/dbraw/zinc/77/55/42/569775542.db2.gz GCIXNTDLYOFFNS-UVTDQMKNSA-N -1 3 471.819 4.704 50 30 JJEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101294064 569789847 /nfs/dbraw/zinc/78/98/47/569789847.db2.gz GGXBMUPDIYPJAT-MOBKVPTQSA-N -1 3 476.554 4.960 50 30 JJEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@H]3c1ccccc1)CCCC2 ZINC000101688485 569802874 /nfs/dbraw/zinc/80/28/74/569802874.db2.gz XZNBMIFJAYRVKG-XPWALMASSA-N -1 3 455.539 4.550 50 30 JJEAHM N#Cc1c2c(sc1N1C(=O)[C@@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccccc1)CCCC2 ZINC000229967506 570042840 /nfs/dbraw/zinc/04/28/40/570042840.db2.gz XZNBMIFJAYRVKG-YTFSRNRJSA-N -1 3 455.539 4.550 50 30 JJEAHM CCN1C(=O)/C(=C\c2ccc([O-])c(I)c2)SC1=Nc1ccc(OC)cc1 ZINC000252594489 570084307 /nfs/dbraw/zinc/08/43/07/570084307.db2.gz BSKROCSJHFIUCX-XADZQOGUSA-N -1 3 480.327 4.629 50 30 JJEAHM CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000252631402 570089385 /nfs/dbraw/zinc/08/93/85/570089385.db2.gz VKROUOVGDWVKDL-GNYMFXGWSA-N -1 3 461.337 4.565 50 30 JJEAHM CC(=O)N(c1nc(C=CC(=O)Nc2nnc(-c3cccc(C)n3)[n-]2)cs1)c1ccccc1F ZINC000058323651 195377560 /nfs/dbraw/zinc/37/75/60/195377560.db2.gz KPBYATMARUWKJX-ZHACJKMWSA-N -1 3 463.498 4.757 50 30 JJEAHM CC(=O)N(c1nc(C=CC(=O)Nc2nc(-c3cccc(C)n3)n[n-]2)cs1)c1ccccc1F ZINC000058323651 195377562 /nfs/dbraw/zinc/37/75/62/195377562.db2.gz KPBYATMARUWKJX-ZHACJKMWSA-N -1 3 463.498 4.757 50 30 JJEAHM CC(=O)N(c1nc(C=CC(=O)Nc2n[n-]c(-c3cccc(C)n3)n2)cs1)c1ccccc1F ZINC000058323651 195377564 /nfs/dbraw/zinc/37/75/64/195377564.db2.gz KPBYATMARUWKJX-ZHACJKMWSA-N -1 3 463.498 4.757 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102505866 130159907 /nfs/dbraw/zinc/15/99/07/130159907.db2.gz VKBMLUKBKVEGGW-AYWGPLOBSA-N -1 3 474.469 4.628 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000102799341 130308026 /nfs/dbraw/zinc/30/80/26/130308026.db2.gz RUYKJWRKHUTMFU-YDJIHCHBSA-N -1 3 476.554 4.871 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878670 130352707 /nfs/dbraw/zinc/35/27/07/130352707.db2.gz HQJDJFAGLNGJAP-NXLSWJSLSA-N -1 3 459.498 4.729 50 30 JJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878670 130352711 /nfs/dbraw/zinc/35/27/11/130352711.db2.gz HQJDJFAGLNGJAP-NXLSWJSLSA-N -1 3 459.498 4.729 50 30 JJEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000009124643 519060415 /nfs/dbraw/zinc/06/04/15/519060415.db2.gz JYCHXMMPZYTZMJ-IVZQSRNASA-N -1 3 474.538 4.814 50 30 JJEAHM CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1[O-] ZINC000016225498 520637134 /nfs/dbraw/zinc/63/71/34/520637134.db2.gz BCGFOVWIUKODGR-MTCHKFKRSA-N -1 3 472.928 4.670 50 30 JJEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000009559968 520782879 /nfs/dbraw/zinc/78/28/79/520782879.db2.gz JPMIOTALOCHLIX-QWHCGFSZSA-N -1 3 462.365 4.619 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009015445 520882007 /nfs/dbraw/zinc/88/20/07/520882007.db2.gz WUMDMLXCABVQSI-QHCPKHFHSA-N -1 3 474.469 4.785 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000009043439 520882305 /nfs/dbraw/zinc/88/23/05/520882305.db2.gz KPJSJRRRAAISTJ-OAQYLSRUSA-N -1 3 494.569 4.959 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008893119 520884343 /nfs/dbraw/zinc/88/43/43/520884343.db2.gz CPXKOGVMGTUXPU-NRFANRHFSA-N -1 3 464.543 4.950 50 30 JJEAHM CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2Cc2ccco2)cc1OC ZINC000016741313 520895271 /nfs/dbraw/zinc/89/52/71/520895271.db2.gz VZMROGVHSMXOBB-JOCHJYFZSA-N -1 3 451.475 4.839 50 30 JJEAHM CC1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)CC1 ZINC000020647476 521023616 /nfs/dbraw/zinc/02/36/16/521023616.db2.gz CMPUVCNEPHAFAI-FBHDLOMBSA-N -1 3 486.362 4.869 50 30 JJEAHM CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Cl)c([O-])c(OCC)c2)cc1 ZINC000013568529 521269514 /nfs/dbraw/zinc/26/95/14/521269514.db2.gz GSSLPSOOEFHVCT-QAPCUYQASA-N -1 3 455.938 4.847 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C ZINC000009008607 521612038 /nfs/dbraw/zinc/61/20/38/521612038.db2.gz JFAJBLBURIBERZ-LJQANCHMSA-N -1 3 462.527 4.720 50 30 JJEAHM COc1cc([C@H]2C(=C([O-])c3cc(C)ccc3C)C(=O)C(=O)N2c2nccs2)cc(OC)c1OC ZINC000016736874 522954395 /nfs/dbraw/zinc/95/43/95/522954395.db2.gz PCJZNASYUMXRKK-FQEVSTJZSA-N -1 3 480.542 4.569 50 30 JJEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000001122736 522968761 /nfs/dbraw/zinc/96/87/61/522968761.db2.gz MXEFXCPXXOGBIV-JOCHJYFZSA-N -1 3 473.529 4.712 50 30 JJEAHM COc1cccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000016736924 524108525 /nfs/dbraw/zinc/10/85/25/524108525.db2.gz VPTFVLBHPXWARB-CHHLAKQQSA-N -1 3 474.538 4.845 50 30 JJEAHM COc1cccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000016736924 524108532 /nfs/dbraw/zinc/10/85/32/524108532.db2.gz VPTFVLBHPXWARB-CHHLAKQQSA-N -1 3 474.538 4.845 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009370852 524385405 /nfs/dbraw/zinc/38/54/05/524385405.db2.gz MTCCUUIYGMWONI-QRKHRJNGSA-N -1 3 457.482 4.592 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009329613 524386260 /nfs/dbraw/zinc/38/62/60/524386260.db2.gz YVVDUFULXOLBLJ-JPPCNPEHSA-N -1 3 471.509 4.895 50 30 biogenic JJEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)c(OC)c1OC ZINC000012408359 525267765 /nfs/dbraw/zinc/26/77/65/525267765.db2.gz QQERJCLTXBVLLB-XCLFUZPHSA-N -1 3 482.924 4.728 50 30 JJEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000009088981 526269890 /nfs/dbraw/zinc/26/98/90/526269890.db2.gz LVMJWFUWRWJSRU-HXUWFJFHSA-N -1 3 450.288 4.938 50 30 JJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(O)c(O)c1 ZINC000012349453 527456242 /nfs/dbraw/zinc/45/62/42/527456242.db2.gz RBVHKASDCJVERS-NYHFZMIOSA-N -1 3 471.538 4.597 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000102878786 536569641 /nfs/dbraw/zinc/56/96/41/536569641.db2.gz RGIZFCPCZRGKOJ-HOGKFDNTSA-N -1 3 472.522 4.940 50 30 JJEAHM CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000819870 553785929 /nfs/dbraw/zinc/78/59/29/553785929.db2.gz ACGWKFIIDBMNER-SFHVURJKSA-N -1 3 478.383 4.721 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000001148983 553916477 /nfs/dbraw/zinc/91/64/77/553916477.db2.gz PUYATZHSSAFLMO-MPBGBICISA-N -1 3 459.951 4.650 50 30 JJEAHM Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000001898438 554001937 /nfs/dbraw/zinc/00/19/37/554001937.db2.gz MJJVUIIEEGAOPD-UVHMKAGCSA-N -1 3 456.893 4.660 50 30 JJEAHM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002069342 554021667 /nfs/dbraw/zinc/02/16/67/554021667.db2.gz YZQDTLNDMAXRBG-FQEVSTJZSA-N -1 3 478.383 4.865 50 30 biogenic,in-vitro JJEAHM COc1ccc([C@@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002417092 554195892 /nfs/dbraw/zinc/19/58/92/554195892.db2.gz RGNBLWWKTVKNLO-NRFANRHFSA-N -1 3 468.513 4.673 50 30 JJEAHM CCOC(=O)[C@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000003103240 554426161 /nfs/dbraw/zinc/42/61/61/554426161.db2.gz CZIWBOIKVIKWQS-KRWDZBQOSA-N -1 3 452.326 4.508 50 30 JJEAHM O=C(C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000008818379 554702193 /nfs/dbraw/zinc/70/21/93/554702193.db2.gz OZDRLOCYONWLAH-LJQANCHMSA-N -1 3 480.274 4.535 50 30 JJEAHM C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccccc2[O-])c2nc3ccccc3nc21 ZINC000008871179 554766407 /nfs/dbraw/zinc/76/64/07/554766407.db2.gz MXMGUMSIHLRXJG-UPKQYBOFSA-N -1 3 478.556 4.506 50 30 JJEAHM O=C(N[O-])C1CCC(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000009490436 555265827 /nfs/dbraw/zinc/26/58/27/555265827.db2.gz JETCXWPXBAIWDM-UHFFFAOYSA-N -1 3 487.021 4.996 50 30 JJEAHM C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)[N-]c2nnc(C3CC3)s2)ccc1Cl ZINC000009640047 555349726 /nfs/dbraw/zinc/34/97/26/555349726.db2.gz GAABTGTZYKNSMP-UHFFFAOYSA-N -1 3 492.985 4.842 50 30 JJEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000013570545 555508883 /nfs/dbraw/zinc/50/88/83/555508883.db2.gz JMGMZCLPNMDWSZ-HSZRJFAPSA-N -1 3 470.481 4.936 50 30 JJEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013571311 555509585 /nfs/dbraw/zinc/50/95/85/555509585.db2.gz NICSPSSDMLAASA-HSZRJFAPSA-N -1 3 460.486 4.648 50 30 JJEAHM [O-][C@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 ZINC000013643060 555548428 /nfs/dbraw/zinc/54/84/28/555548428.db2.gz SOUWXTFXQYGLGT-KRWDZBQOSA-N -1 3 460.309 4.760 50 30 JJEAHM C=CCN(Cc1ccc(Br)s1)C(=O)CSc1n[n-]c(-c2cccs2)n1 ZINC000012797296 556113720 /nfs/dbraw/zinc/11/37/20/556113720.db2.gz HMRMSHWEIPDJLM-UHFFFAOYSA-N -1 3 455.428 4.664 50 30 JJEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018158326 556296269 /nfs/dbraw/zinc/29/62/69/556296269.db2.gz GRHRDDLVMYFUJB-VXNXHJTFSA-N -1 3 485.565 4.558 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019637675 556359054 /nfs/dbraw/zinc/35/90/54/556359054.db2.gz SEEPWMFWZIKLBQ-QRQCRPRQSA-N -1 3 453.922 4.589 50 30 JJEAHM CC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(c2cc(C)c3ccccc3n2)CC1 ZINC000031807307 556405182 /nfs/dbraw/zinc/40/51/82/556405182.db2.gz YSRZOCOVWFNKJA-VWLOTQADSA-N -1 3 457.534 4.580 50 30 JJEAHM O=C(Nc1cc(/N=C/c2cc(Br)ccc2[O-])ccc1N1CCOCC1)c1ccccc1 ZINC000098086954 569750534 /nfs/dbraw/zinc/75/05/34/569750534.db2.gz RSPWMIGPKMGSCA-WGOQTCKBSA-N -1 3 480.362 4.994 50 30 JJEAHM O=C1c2ccccc2C([N-]S(=O)(=O)c2cccs2)=CC1=Nc1ccc(Br)cc1 ZINC000100822401 569771567 /nfs/dbraw/zinc/77/15/67/569771567.db2.gz RYHSIVUCWAGIQM-QJOMJCCJSA-N -1 3 473.373 4.881 50 30 JJEAHM CCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C([O-])=C3ON2c2ccccc2)cc1OCC ZINC000101247225 569788072 /nfs/dbraw/zinc/78/80/72/569788072.db2.gz CZXINPNTHRBICH-VJGNERBWSA-N -1 3 497.551 4.797 50 30 JJEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000101287651 569789439 /nfs/dbraw/zinc/78/94/39/569789439.db2.gz ZSGWHQORAKYAKY-SBXHHDGASA-N -1 3 456.498 4.671 50 30 JJEAHM Cn1c([N-]C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)nc2ccccc21 ZINC000102055129 569809197 /nfs/dbraw/zinc/80/91/97/569809197.db2.gz IVPKNLASMIHFQI-JTQLQIEISA-N -1 3 459.215 4.547 50 30 JJEAHM COc1ccc(N=C2C=C([N-]S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 ZINC000103746189 569837669 /nfs/dbraw/zinc/83/76/69/569837669.db2.gz QOKTWKCRRKZGFL-YYADALCUSA-N -1 3 497.370 4.828 50 30 JJEAHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@H]1c1ccccc1 ZINC000245238055 570057412 /nfs/dbraw/zinc/05/74/12/570057412.db2.gz DWFDEZFISNNQOH-SMIHKQSGSA-N -1 3 469.566 4.858 50 30 JJEAHM CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O ZINC000001162318 194055652 /nfs/dbraw/zinc/05/56/52/194055652.db2.gz BTDGZQKCRUUKFV-GZTJUZNOSA-N -1 3 461.923 4.606 50 30 JJEAHM O=C1Nc2ccc(F)cc2C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009662309 194858183 /nfs/dbraw/zinc/85/81/83/194858183.db2.gz RMWIFIUKGYEBNI-UHFFFAOYSA-N -1 3 489.872 4.606 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102492626 130147096 /nfs/dbraw/zinc/14/70/96/130147096.db2.gz IHARPKSRIJMCQR-HOGKFDNTSA-N -1 3 494.569 4.802 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102516389 130169556 /nfs/dbraw/zinc/16/95/56/130169556.db2.gz FSKDYTCBPWHDRV-SBXHHDGASA-N -1 3 459.498 4.729 50 30 JJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102525384 130177801 /nfs/dbraw/zinc/17/78/01/130177801.db2.gz SSXNQIBRFNMZNW-MOBKVPTQSA-N -1 3 472.522 4.940 50 30 JJEAHM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102700935 130246421 /nfs/dbraw/zinc/24/64/21/130246421.db2.gz YDORTWVROOOHCV-SBXHHDGASA-N -1 3 470.481 4.780 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000102708646 130255421 /nfs/dbraw/zinc/25/54/21/130255421.db2.gz BMRSRZKRIBVYID-AYWGPLOBSA-N -1 3 462.502 4.750 50 30 JJEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102722260 130267529 /nfs/dbraw/zinc/26/75/29/130267529.db2.gz XFHBLXYVCPMKSJ-ZHHPLPSFSA-N -1 3 470.481 4.780 50 30 JJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102926600 130398217 /nfs/dbraw/zinc/39/82/17/130398217.db2.gz RBJYLMTUPGKXCH-HOGKFDNTSA-N -1 3 472.522 4.940 50 30 JJEAHM C=CCC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1 ZINC000036207735 518712698 /nfs/dbraw/zinc/71/26/98/518712698.db2.gz NCILMKPMIPDJGC-LJQANCHMSA-N -1 3 485.650 4.844 50 30 JJEAHM C=CCN1c2cc([N-]S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)ccc2OCC(C)(C)C1=O ZINC000009171095 518874673 /nfs/dbraw/zinc/87/46/73/518874673.db2.gz HRWVPYKRURIYCY-UHFFFAOYSA-N -1 3 456.608 4.967 50 30 JJEAHM C=CCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)nc1 ZINC000033138582 518937947 /nfs/dbraw/zinc/93/79/47/518937947.db2.gz RGVFNXMGUFVWIS-UHFFFAOYSA-N -1 3 467.616 4.875 50 30 JJEAHM CCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1[O-] ZINC000003031928 520054845 /nfs/dbraw/zinc/05/48/45/520054845.db2.gz CFIOXGZETJJKCQ-UHFFFAOYSA-N -1 3 490.025 4.707 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019770446 520498969 /nfs/dbraw/zinc/49/89/69/520498969.db2.gz OXEITCSEXPPNOJ-HJPURHCSSA-N -1 3 467.949 4.979 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1cccc(Br)c1 ZINC000009271639 520649127 /nfs/dbraw/zinc/64/91/27/520649127.db2.gz MLQSDJDSQPRFSN-YDJIHCHBSA-N -1 3 491.813 4.866 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009425092 520882068 /nfs/dbraw/zinc/88/20/68/520882068.db2.gz ZNOJQJUYDRXOOH-VWLOTQADSA-N -1 3 489.524 4.894 50 30 JJEAHM CCOC(=O)[C@]([N-]c1ccc(C(F)(F)F)cc1)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000003103253 521174084 /nfs/dbraw/zinc/17/40/84/521174084.db2.gz VSEADJKMLVOIJN-KRWDZBQOSA-N -1 3 452.326 4.508 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009373872 521481000 /nfs/dbraw/zinc/48/10/00/521481000.db2.gz ZRNQPKGDTITSIH-XMMPIXPASA-N -1 3 487.508 4.663 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009110591 521481058 /nfs/dbraw/zinc/48/10/58/521481058.db2.gz SZKICOBVIYBSFZ-XMMPIXPASA-N -1 3 487.508 4.663 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 ZINC000009110745 521482971 /nfs/dbraw/zinc/48/29/71/521482971.db2.gz XYPZYJIUWYCFNP-QHCPKHFHSA-N -1 3 457.482 4.655 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009334483 523567668 /nfs/dbraw/zinc/56/76/68/523567668.db2.gz BACQPAZNTLSGPF-FQEVSTJZSA-N -1 3 450.516 4.560 50 30 JJEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009123653 524386794 /nfs/dbraw/zinc/38/67/94/524386794.db2.gz QBSCOHIXYSTFCB-UPIFZZQJSA-N -1 3 456.454 4.786 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009123653 524386808 /nfs/dbraw/zinc/38/68/08/524386808.db2.gz QBSCOHIXYSTFCB-UPIFZZQJSA-N -1 3 456.454 4.786 50 30 JJEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009334199 524911628 /nfs/dbraw/zinc/91/16/28/524911628.db2.gz NHYMMQCMHNTQAO-FQEVSTJZSA-N -1 3 450.516 4.560 50 30 JJEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)sc2c1 ZINC000009424837 526252335 /nfs/dbraw/zinc/25/23/35/526252335.db2.gz PYRQBGSCYVFFSS-QFIPXVFZSA-N -1 3 485.521 4.554 50 30 JJEAHM Cc1nnc(=O)[n-]c1NN=Cc1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000011905641 526322771 /nfs/dbraw/zinc/32/27/71/526322771.db2.gz FPELPQCLKLOQKF-WYMPLXKRSA-N -1 3 470.371 4.558 50 30 JJEAHM O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C/c1cc(I)ccc1[O-] ZINC000033348140 527043349 /nfs/dbraw/zinc/04/33/49/527043349.db2.gz AHFAYSNRNGBNQU-RIYZIHGNSA-N -1 3 456.692 4.542 50 30 JJEAHM O=[N+]([O-])c1ccc(NC(=S)N=C([N-]S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000013739563 527346115 /nfs/dbraw/zinc/34/61/15/527346115.db2.gz IYRQZWPNVGCLKN-UHFFFAOYSA-N -1 3 474.951 4.591 50 30 JJEAHM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102574860 535123018 /nfs/dbraw/zinc/12/30/18/535123018.db2.gz KWKVYHGZLWFVSE-MRJHHRETSA-N -1 3 476.554 4.838 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2cccnc2)cc1 ZINC000000720809 553772460 /nfs/dbraw/zinc/77/24/60/553772460.db2.gz KGMSJQXBPNJDQL-OAQYLSRUSA-N -1 3 479.330 4.944 50 30 JJEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000000863632 553803851 /nfs/dbraw/zinc/80/38/51/553803851.db2.gz HNMKFJKZDYIHSU-OAQYLSRUSA-N -1 3 480.314 4.946 50 30 JJEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000001122737 553912571 /nfs/dbraw/zinc/91/25/71/553912571.db2.gz MXEFXCPXXOGBIV-QFIPXVFZSA-N -1 3 473.529 4.712 50 30 JJEAHM CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001461736 553975712 /nfs/dbraw/zinc/97/57/12/553975712.db2.gz PYCIWZOHFYOEAD-UHFFFAOYSA-N -1 3 460.368 4.987 50 30 JJEAHM C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc(Br)ccc1[O-] ZINC000002857697 554384266 /nfs/dbraw/zinc/38/42/66/554384266.db2.gz MSZOTUYRISLQIJ-CQSZACIVSA-N -1 3 473.396 4.569 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000008739149 554640991 /nfs/dbraw/zinc/64/09/91/554640991.db2.gz HAJWEBMESMKXSP-HSZRJFAPSA-N -1 3 462.502 4.907 50 30 JJEAHM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Br)c1[O-] ZINC000009560034 555355694 /nfs/dbraw/zinc/35/56/94/555355694.db2.gz PPUQCOVGSSLGEV-TZMCWYRMSA-N -1 3 476.754 4.821 50 30 JJEAHM Cc1cc(C)nc([N-]/N=C/c2c(=O)n3cccc(C)c3nc2Sc2nc3ccccc3s2)n1 ZINC000013305327 555374697 /nfs/dbraw/zinc/37/46/97/555374697.db2.gz WAJLRMBESLMUBV-WYMPLXKRSA-N -1 3 473.587 4.617 50 30 JJEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000009592363 555407047 /nfs/dbraw/zinc/40/70/47/555407047.db2.gz WGLCTGBLHODFAR-OAQYLSRUSA-N -1 3 475.545 4.804 50 30 JJEAHM CC(=O)c1cc2c(cc1N=C([N-]S(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1)OCO2 ZINC000013496401 555411700 /nfs/dbraw/zinc/41/17/00/555411700.db2.gz ISVKOBCSEZPZAI-UHFFFAOYSA-N -1 3 470.934 4.637 50 30 aggregator JJEAHM CC(=NN)c1ccc(NC(=O)COc2ccc(-c3n[nH]c(C)c3Oc3ccccc3)c([O-])c2)cc1 ZINC000013721980 555597539 /nfs/dbraw/zinc/59/75/39/555597539.db2.gz NXOPZZQMCCCOQH-MWLSYYOVSA-N -1 3 471.517 4.583 50 30 JJEAHM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3ccc(C(C)=O)cc3)cc2)c1 ZINC000018143021 556293687 /nfs/dbraw/zinc/29/36/87/556293687.db2.gz XAADGUNUIQVTJW-PFONDFGASA-N -1 3 450.516 4.507 50 30 JJEAHM O=C1[N-]/C(=N\N=C\c2cccc(Br)c2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000018209103 556310049 /nfs/dbraw/zinc/31/00/49/556310049.db2.gz MBTDVYAWXIOOKB-WPZNHYQYSA-N -1 3 470.364 4.928 50 30 JJEAHM COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(Br)c1[O-] ZINC000019808961 556380228 /nfs/dbraw/zinc/38/02/28/556380228.db2.gz PJYYDZLAGOZOGP-JVWAILMASA-N -1 3 478.390 4.885 50 30 JJEAHM COc1cc([C@@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2ccc(OC(F)F)cc2)ccc1OC(F)F ZINC000062621077 569613526 /nfs/dbraw/zinc/61/35/26/569613526.db2.gz RCEFRQKQPQOLMC-GOSISDBHSA-N -1 3 481.398 4.777 50 30 JJEAHM COc1cc([C@@H]2C(=C([O-])C3CC3)C(=O)C(=O)N2c2ccc(OC(F)F)cc2)ccc1OC(F)F ZINC000062621077 569613527 /nfs/dbraw/zinc/61/35/27/569613527.db2.gz RCEFRQKQPQOLMC-GOSISDBHSA-N -1 3 481.398 4.777 50 30 JJEAHM C=CCc1cccc([C@@H]2OC(c3ccc(NC(=O)c4ccc(C)cc4)cc3)=NN2C(C)=O)c1[O-] ZINC000064567360 569619689 /nfs/dbraw/zinc/61/96/89/569619689.db2.gz WYSCGFBXHQMXDH-MHZLTWQESA-N -1 3 455.514 4.921 50 30 JJEAHM N=C(Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[n-]1)Nc1ccccc1C(F)(F)F ZINC000095536693 569725750 /nfs/dbraw/zinc/72/57/50/569725750.db2.gz BPPLFBFIIOHUAO-UHFFFAOYSA-N -1 3 453.877 4.793 50 30 JJEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100346003 569757812 /nfs/dbraw/zinc/75/78/12/569757812.db2.gz WBBRAAAPNWXDOB-XTXDOFFSSA-N -1 3 456.454 4.786 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100346003 569757814 /nfs/dbraw/zinc/75/78/14/569757814.db2.gz WBBRAAAPNWXDOB-XTXDOFFSSA-N -1 3 456.454 4.786 50 30 JJEAHM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3ccc(C(C)=O)cc3)cc2)c1 ZINC000101496789 569800723 /nfs/dbraw/zinc/80/07/23/569800723.db2.gz XAADGUNUIQVTJW-CCEZHUSRSA-N -1 3 450.516 4.507 50 30 JJEAHM CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O ZINC000101647585 569802315 /nfs/dbraw/zinc/80/23/15/569802315.db2.gz RYTYCYJUNBVKME-YVLHZVERSA-N -1 3 461.923 4.606 50 30 JJEAHM Cn1c([N-]C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)nc2ccccc21 ZINC000102055136 569809193 /nfs/dbraw/zinc/80/91/93/569809193.db2.gz IVPKNLASMIHFQI-SNVBAGLBSA-N -1 3 459.215 4.547 50 30 JJEAHM CCCCCCCCCC(=O)N1CCN(c2nc(CN(CC)Cc3ccccc3)cc(=O)[n-]2)CC1 ZINC000103243292 569834028 /nfs/dbraw/zinc/83/40/28/569834028.db2.gz VLGMOHPTBWGXDC-UHFFFAOYSA-N -1 3 481.685 4.581 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000103854626 569838472 /nfs/dbraw/zinc/83/84/72/569838472.db2.gz LEYBGICQBAQZDR-SBXHHDGASA-N -1 3 487.508 4.507 50 30 JJEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000137908967 569865450 /nfs/dbraw/zinc/86/54/50/569865450.db2.gz GRHRDDLVMYFUJB-RBZQAINGSA-N -1 3 485.565 4.558 50 30 JJEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000238950798 570048347 /nfs/dbraw/zinc/04/83/47/570048347.db2.gz ZPEIYUMLGKDPBB-GVAUOCQISA-N -1 3 499.592 4.867 50 30 JJEAHM CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc(OC)cc1 ZINC000252594488 570084310 /nfs/dbraw/zinc/08/43/10/570084310.db2.gz BSKROCSJHFIUCX-RZZJTRJGSA-N -1 3 480.327 4.629 50 30 JJEAHM O=C1[N-]c2c(cc(Br)cc2[N+](=O)[O-])C1=NN=C1CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000252613252 570086293 /nfs/dbraw/zinc/08/62/93/570086293.db2.gz IZYVUNMCTBGMFV-UHFFFAOYSA-N -1 3 486.713 4.974 50 30 JJEAHM CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000001012434 194003079 /nfs/dbraw/zinc/00/30/79/194003079.db2.gz VKROUOVGDWVKDL-XAEZOWLJSA-N -1 3 461.337 4.565 50 30 JJEAHM [O-]/N=C(\c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000003116739 194227774 /nfs/dbraw/zinc/22/77/74/194227774.db2.gz WZNOMPBZYBJSKW-RWPZCVJISA-N -1 3 488.219 4.779 50 30 JJEAHM CCOc1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c(=O)c2[O-])cc1 ZINC000008397920 194441165 /nfs/dbraw/zinc/44/11/65/194441165.db2.gz OIMRIPVNDIMRNS-VMPITWQZSA-N -1 3 454.114 4.572 50 30 JJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000102486165 130140293 /nfs/dbraw/zinc/14/02/93/130140293.db2.gz RWPXSUZSKJTTBX-JBCNATCCSA-N -1 3 464.543 4.712 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102489779 130143384 /nfs/dbraw/zinc/14/33/84/130143384.db2.gz AIBIWYFYTWGEFH-AYWGPLOBSA-N -1 3 474.469 4.628 50 30 JJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102489779 130143387 /nfs/dbraw/zinc/14/33/87/130143387.db2.gz AIBIWYFYTWGEFH-AYWGPLOBSA-N -1 3 474.469 4.628 50 30 JJEAHM O=C1C(=O)N(c2ccc(I)cc2)[C@@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000102503516 130157867 /nfs/dbraw/zinc/15/78/67/130157867.db2.gz KINYUSPLGONWHE-LCPUNJGISA-N -1 3 481.289 4.918 50 30 JJEAHM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102700939 130246485 /nfs/dbraw/zinc/24/64/85/130246485.db2.gz YDORTWVROOOHCV-NXLSWJSLSA-N -1 3 470.481 4.780 50 30 JJEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102729904 130273916 /nfs/dbraw/zinc/27/39/16/130273916.db2.gz VKZIXKMYQOUOSA-AYWGPLOBSA-N -1 3 462.502 4.715 50 30 JJEAHM Cc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 ZINC000102771471 130296909 /nfs/dbraw/zinc/29/69/09/130296909.db2.gz NQEBRQKVMMTXFO-PNHZJWGWSA-N -1 3 483.549 4.949 50 30 JJEAHM C=CCC[C@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1 ZINC000036207736 518724343 /nfs/dbraw/zinc/72/43/43/518724343.db2.gz NCILMKPMIPDJGC-IBGZPJMESA-N -1 3 485.650 4.844 50 30 JJEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C ZINC000006144017 518979768 /nfs/dbraw/zinc/97/97/68/518979768.db2.gz CBVMZNNWISXLHX-FQEVSTJZSA-N -1 3 474.538 4.886 50 30 JJEAHM C=CCc1cccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1[O-] ZINC000015834076 519142554 /nfs/dbraw/zinc/14/25/54/519142554.db2.gz XICISNLSZZLBCO-DEOSSOPVSA-N -1 3 490.563 4.644 50 30 JJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000010128064 520257818 /nfs/dbraw/zinc/25/78/18/520257818.db2.gz PBEHSIOTUKGCPW-GOSISDBHSA-N -1 3 471.435 4.543 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 ZINC000009008342 520649067 /nfs/dbraw/zinc/64/90/67/520649067.db2.gz YZYXDEMFBFSAOP-JBCNATCCSA-N -1 3 471.395 4.521 50 30 JJEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1[O-] ZINC000009559967 520777507 /nfs/dbraw/zinc/77/75/07/520777507.db2.gz JPMIOTALOCHLIX-STQMWFEESA-N -1 3 462.365 4.619 50 30 JJEAHM CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000009113402 520781278 /nfs/dbraw/zinc/78/12/78/520781278.db2.gz OXXOALLMTDZTMY-AOMKIAJQSA-N -1 3 489.996 4.771 50 30 biogenic JJEAHM CCOc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1O ZINC000008872698 520853889 /nfs/dbraw/zinc/85/38/89/520853889.db2.gz HHSYCHVDYRFTEE-MFKUBSTISA-N -1 3 486.492 4.817 50 30 JJEAHM CCN(CC)c1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000012349540 520922221 /nfs/dbraw/zinc/92/22/21/520922221.db2.gz WQMFCFTYRHLUBH-UUOWRZLLSA-N -1 3 488.588 4.937 50 30 JJEAHM CCN(CC)c1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000012349540 520922227 /nfs/dbraw/zinc/92/22/27/520922227.db2.gz WQMFCFTYRHLUBH-UUOWRZLLSA-N -1 3 488.588 4.937 50 30 JJEAHM CCOC(=O)[C@]([N-]c1ccc(C(F)(F)F)cc1)(NC(=O)c1c(F)cccc1F)C(F)(F)F ZINC000003103259 521174072 /nfs/dbraw/zinc/17/40/72/521174072.db2.gz DKFOLVNYULJZIM-KRWDZBQOSA-N -1 3 470.316 4.647 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009014882 521481552 /nfs/dbraw/zinc/48/15/52/521481552.db2.gz GUSIFIORZZVTKM-QFIPXVFZSA-N -1 3 472.453 4.554 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009014882 521481560 /nfs/dbraw/zinc/48/15/60/521481560.db2.gz GUSIFIORZZVTKM-QFIPXVFZSA-N -1 3 472.453 4.554 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009358211 521482743 /nfs/dbraw/zinc/48/27/43/521482743.db2.gz ZRNQPKGDTITSIH-DEOSSOPVSA-N -1 3 487.508 4.663 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009271109 523569541 /nfs/dbraw/zinc/56/95/41/523569541.db2.gz MQBYSQJTHPQWQI-HXUWFJFHSA-N -1 3 450.516 4.560 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000009370881 523571654 /nfs/dbraw/zinc/57/16/54/523571654.db2.gz JZDRRTUGCAVIQW-OAQYLSRUSA-N -1 3 457.511 4.791 50 30 JJEAHM COc1ccc(Nc2nc(N=NCc3cc(F)ccc3O)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921166 524717197 /nfs/dbraw/zinc/71/71/97/524717197.db2.gz JIMOHOHJQSNRID-DHRITJCHSA-N -1 3 490.455 4.566 50 30 JJEAHM O=C(C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000016741974 526268869 /nfs/dbraw/zinc/26/88/69/526268869.db2.gz KWZUUYZGENRMBE-JOCHJYFZSA-N -1 3 497.334 4.938 50 30 JJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000009110280 526353392 /nfs/dbraw/zinc/35/33/92/526353392.db2.gz HAHFCFVAACQRDT-OAQYLSRUSA-N -1 3 491.569 4.698 50 30 JJEAHM N#CC1(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C/c2ccc([O-])cc2)CC3)CCCCC1 ZINC000008629241 526435252 /nfs/dbraw/zinc/43/52/52/526435252.db2.gz FVIPIIWOMJHHBS-CAPFRKAQSA-N -1 3 481.552 4.927 50 30 JJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(O)cc2)c1 ZINC000102714774 537073893 /nfs/dbraw/zinc/07/38/93/537073893.db2.gz XGCBCCBUJXGFOW-HOGKFDNTSA-N -1 3 472.522 4.945 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccnc2)cc1 ZINC000000702392 553761093 /nfs/dbraw/zinc/76/10/93/553761093.db2.gz ABLFEGSYDWANGJ-OAQYLSRUSA-N -1 3 457.511 4.791 50 30 JJEAHM Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)cc1C ZINC000002388806 554178855 /nfs/dbraw/zinc/17/88/55/554178855.db2.gz SBCVGKNRAUJDGV-CCVNUDIWSA-N -1 3 450.502 4.624 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000006407210 554533943 /nfs/dbraw/zinc/53/39/43/554533943.db2.gz MNQOGPKMRKUIBK-HXUWFJFHSA-N -1 3 492.553 4.646 50 30 JJEAHM O=C1C(=O)N(c2nc3ccccc3s2)[C@@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccccc1 ZINC000006446233 554540498 /nfs/dbraw/zinc/54/04/98/554540498.db2.gz IGMUCZHGDUNOFC-NRFANRHFSA-N -1 3 456.479 4.808 50 30 JJEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)cc1 ZINC000008402727 554576485 /nfs/dbraw/zinc/57/64/85/554576485.db2.gz IQBDUZMSQWXMKW-OEAKJJBVSA-N -1 3 471.437 4.621 50 30 JJEAHM CCCCN(CCCC)c1nc(N=NCc2ccc(O)cc2O)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008427576 554582937 /nfs/dbraw/zinc/58/29/37/554582937.db2.gz PAPRIPITMFQRBE-PCLIKHOPSA-N -1 3 494.556 4.787 50 30 JJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000008858105 554754799 /nfs/dbraw/zinc/75/47/99/554754799.db2.gz ZSWIBVCHJGGEKV-XMMPIXPASA-N -1 3 474.513 4.671 50 30 JJEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(Cl)cc3Cl)nc(N3CCCC3)n2)cc1 ZINC000008872744 554769483 /nfs/dbraw/zinc/76/94/83/554769483.db2.gz KEDDUCDBAFVVBN-FSJBWODESA-N -1 3 473.324 4.876 50 30 JJEAHM Cc1ccccc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(NCc2ccccc2)n1 ZINC000008872873 554769765 /nfs/dbraw/zinc/76/97/65/554769765.db2.gz YSEBIDAGKHYGSG-WGOQTCKBSA-N -1 3 454.494 4.890 50 30 JJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000008926713 554824052 /nfs/dbraw/zinc/82/40/52/554824052.db2.gz MNQOGPKMRKUIBK-FQEVSTJZSA-N -1 3 492.553 4.646 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 ZINC000009008011 554861868 /nfs/dbraw/zinc/86/18/68/554861868.db2.gz CRRLHXHNTNYYDW-FQEVSTJZSA-N -1 3 450.516 4.647 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009463369 555233411 /nfs/dbraw/zinc/23/34/11/555233411.db2.gz BBKTUKOIRDBSQT-XMMPIXPASA-N -1 3 459.498 4.885 50 30 JJEAHM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Br)c1[O-] ZINC000009560035 555355918 /nfs/dbraw/zinc/35/59/18/555355918.db2.gz PPUQCOVGSSLGEV-JSGCOSHPSA-N -1 3 476.754 4.821 50 30 JJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000017163037 556230120 /nfs/dbraw/zinc/23/01/20/556230120.db2.gz WUZMATFLIOOLFX-IBGZPJMESA-N -1 3 462.527 4.720 50 30 JJEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 ZINC000027022168 556271329 /nfs/dbraw/zinc/27/13/29/556271329.db2.gz NGHUHZDSXBBESQ-GOSISDBHSA-N -1 3 451.573 4.914 50 30 JJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(O)cc1 ZINC000018197077 556303812 /nfs/dbraw/zinc/30/38/12/556303812.db2.gz IRULCXRLVANXRA-AOMKIAJQSA-N -1 3 455.539 4.891 50 30 JJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(F)c(Br)c1 ZINC000018199301 556307024 /nfs/dbraw/zinc/30/70/24/556307024.db2.gz XDNRXDHBIKGAOT-SFHVURJKSA-N -1 3 454.299 4.632 50 30 JJEAHM CC(C)(C)c1cc([C@@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc(C(C)(C)C)c1O ZINC000018201196 556308614 /nfs/dbraw/zinc/30/86/14/556308614.db2.gz NTLMRGCSZPOLPF-GOSISDBHSA-N -1 3 471.557 4.529 50 30 JJEAHM CC(C)(C)c1cc([C@H]2C3=C(Nc4[nH]c(=O)[n-]c(=O)c42)c2ccccc2C3=O)cc(C(C)(C)C)c1O ZINC000018201194 556308656 /nfs/dbraw/zinc/30/86/56/556308656.db2.gz NTLMRGCSZPOLPF-SFHVURJKSA-N -1 3 471.557 4.529 50 30 JJEAHM CC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4cc(C)c5ccccc5n4)CC3)c2c1 ZINC000031810907 556406181 /nfs/dbraw/zinc/40/61/81/556406181.db2.gz DECHEUIOIUYEIP-RUZDIDTESA-N -1 3 457.534 4.580 50 30 JJEAHM O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C/c1cc(O)c([O-])c(Br)c1 ZINC000035179624 569677518 /nfs/dbraw/zinc/67/75/18/569677518.db2.gz WKSFYLJVVAYFFT-AWNIVKPZSA-N -1 3 459.243 4.771 50 30 JJEAHM CCOc1ccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2[O-])cc1 ZINC000097474766 569745236 /nfs/dbraw/zinc/74/52/36/569745236.db2.gz OIMRIPVNDIMRNS-YVMONPNESA-N -1 3 454.114 4.572 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000100345979 569757827 /nfs/dbraw/zinc/75/78/27/569757827.db2.gz IDJFWIOPHISXSU-WCLOKENTSA-N -1 3 457.482 4.592 50 30 JJEAHM CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036257913 569758899 /nfs/dbraw/zinc/75/88/99/569758899.db2.gz VHFQISGPWJNENK-RQZCQDPDSA-N -1 3 465.449 4.963 50 30 JJEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000101069925 569781134 /nfs/dbraw/zinc/78/11/34/569781134.db2.gz JJVHGVSSKMYLAW-NHFXJNLRSA-N -1 3 450.288 4.781 50 30 JJEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 ZINC000101313679 569792161 /nfs/dbraw/zinc/79/21/61/569792161.db2.gz QEDRSPWFUBFUGV-CBLITQMPSA-N -1 3 474.538 4.658 50 30 JJEAHM COc1cc(-c2nc3ccccn3c2/N=C/c2cc3c(cc2Br)OCO3)ccc1[O-] ZINC000102133649 569810120 /nfs/dbraw/zinc/81/01/20/569810120.db2.gz KJLYIVFFUIYXQD-BHGWPJFGSA-N -1 3 466.291 4.957 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000103854552 569838566 /nfs/dbraw/zinc/83/85/66/569838566.db2.gz MZYUEFSJTCCOII-SBXHHDGASA-N -1 3 487.508 4.507 50 30 JJEAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2C)cc1 ZINC000135682797 569864443 /nfs/dbraw/zinc/86/44/43/569864443.db2.gz ZPEIYUMLGKDPBB-ISJGIBHGSA-N -1 3 499.592 4.867 50 30 JJEAHM COc1cccc(CN2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C(=O)[O-])CC2)c1 ZINC000328579168 570178957 /nfs/dbraw/zinc/17/89/57/570178957.db2.gz XNCPWWCXBJNODJ-UHFFFAOYSA-N -1 3 486.568 4.858 50 30 JJEAHM CCCCCCCCCCS(=O)(=O)[N-]/N=C/c1cccc(I)c1 ZINC000003117734 194228044 /nfs/dbraw/zinc/22/80/44/194228044.db2.gz OEFVNINYNDJPHA-XDJHFCHBSA-N -1 3 450.386 4.685 50 30 JJEAHM C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000004067363 194374650 /nfs/dbraw/zinc/37/46/50/194374650.db2.gz VSECHMDKOOIKIU-FQEVSTJZSA-N -1 3 490.394 4.887 50 30 JJEAHM O=c1[n-][nH]c(=O)c2ccc(N=NC(CCc3ccccc3)N=Nc3nc4ccccc4s3)cc12 ZINC000004552128 194391913 /nfs/dbraw/zinc/39/19/13/194391913.db2.gz HKVIDHOIMRIEQP-NGTJWYNCSA-N -1 3 469.530 4.968 50 30 JJEAHM O=c1[n-][nH]c(=O)c2cc(N=NC(CCc3ccccc3)N=Nc3nc4ccccc4s3)ccc12 ZINC000004552128 194391916 /nfs/dbraw/zinc/39/19/16/194391916.db2.gz HKVIDHOIMRIEQP-NGTJWYNCSA-N -1 3 469.530 4.968 50 30 JJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102528712 130181848 /nfs/dbraw/zinc/18/18/48/130181848.db2.gz RGQLBHLZKTVJTA-NXLSWJSLSA-N -1 3 459.498 4.729 50 30 JJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102608665 130222931 /nfs/dbraw/zinc/22/29/31/130222931.db2.gz APRNLYHPXBFAID-JBCNATCCSA-N -1 3 491.569 4.542 50 30 JJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102612090 130224012 /nfs/dbraw/zinc/22/40/12/130224012.db2.gz NAFOZZBRUPLHKD-JVZIKCOHSA-N -1 3 475.570 4.920 50 30 JJEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(Br)c2)ccc1O ZINC000102626156 130226779 /nfs/dbraw/zinc/22/67/79/130226779.db2.gz SBLWEHZOKDGLQD-MRJHHRETSA-N -1 3 480.314 4.790 50 30 JJEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000102732698 130276418 /nfs/dbraw/zinc/27/64/18/130276418.db2.gz ZDVRBWICCFNGOK-NXLSWJSLSA-N -1 3 458.514 4.894 50 30 JJEAHM CCCCCCCNC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccco1 ZINC000102775877 130298688 /nfs/dbraw/zinc/29/86/88/130298688.db2.gz JJPUPRRBMJFZML-SFHVURJKSA-N -1 3 471.417 4.538 50 30 JJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102892600 130374913 /nfs/dbraw/zinc/37/49/13/130374913.db2.gz QDXNFCBIZVGILJ-SBXHHDGASA-N -1 3 470.481 4.780 50 30 JJEAHM C=CCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2)nc1 ZINC000033138580 518937539 /nfs/dbraw/zinc/93/75/39/518937539.db2.gz FQHWUGDYIXZNGO-UHFFFAOYSA-N -1 3 467.616 4.875 50 30 JJEAHM CCOc1cc(C=NNc2cccc(Br)c2)cc(I)c1[O-] ZINC000036046205 520645808 /nfs/dbraw/zinc/64/58/08/520645808.db2.gz WSSJQWZVRQJAQB-NVMNQCDNSA-N -1 3 461.097 4.604 50 30 JJEAHM CCOc1cc(Br)c(Br)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1[O-] ZINC000009720939 520649451 /nfs/dbraw/zinc/64/94/51/520649451.db2.gz MEYGWLDHUGHHJJ-KEBDBYFISA-N -1 3 487.148 4.755 50 30 JJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009436200 520650655 /nfs/dbraw/zinc/65/06/55/520650655.db2.gz LJXIQNPNWLJCEV-ZHHPLPSFSA-N -1 3 470.997 4.891 50 30 JJEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000009246580 520774518 /nfs/dbraw/zinc/77/45/18/520774518.db2.gz WMPHJDNKUVNDMC-WAIKUNEKSA-N -1 3 467.949 4.979 50 30 JJEAHM CCOc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009042856 520784137 /nfs/dbraw/zinc/78/41/37/520784137.db2.gz QDYRGDVQDRWARB-NRFANRHFSA-N -1 3 464.543 4.956 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000009008676 520879828 /nfs/dbraw/zinc/87/98/28/520879828.db2.gz SXYIUZQXHUKUPJ-QFIPXVFZSA-N -1 3 494.569 4.959 50 30 JJEAHM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009271295 522918162 /nfs/dbraw/zinc/91/81/62/522918162.db2.gz BKEANCAGURPNLO-HXUWFJFHSA-N -1 3 450.516 4.565 50 30 JJEAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(OC)cc3)n2)cc1 ZINC000014921155 523449925 /nfs/dbraw/zinc/44/99/25/523449925.db2.gz WXUUXRAUJPPWAU-MFKUBSTISA-N -1 3 486.492 4.730 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009272220 523566867 /nfs/dbraw/zinc/56/68/67/523566867.db2.gz PQGLRAJRONZOTN-XMMPIXPASA-N -1 3 475.497 4.504 50 30 JJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009243372 525389602 /nfs/dbraw/zinc/38/96/02/525389602.db2.gz BBKUZDGSRUPTFI-DEOSSOPVSA-N -1 3 470.481 4.936 50 30 JJEAHM O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc([O-])ccc1Br ZINC000015930722 527040466 /nfs/dbraw/zinc/04/04/66/527040466.db2.gz XNSCNTRUEWCZQZ-ZSOIEALJSA-N -1 3 454.143 4.809 50 30 JJEAHM O=C1[N-]/C(=N\N=C\c2ccc(Br)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192136 527042949 /nfs/dbraw/zinc/04/29/49/527042949.db2.gz RKOPYXZCNMUSPC-WPZNHYQYSA-N -1 3 470.364 4.928 50 30 JJEAHM O=C1c2ccc([O-])c(CN3CCCCC3)c2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000020647510 527122719 /nfs/dbraw/zinc/12/27/19/527122719.db2.gz MFKCYIWGXPRFEV-JMIUGGIZSA-N -1 3 472.335 4.623 50 30 JJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000000625480 553713900 /nfs/dbraw/zinc/71/39/00/553713900.db2.gz WZYDUMXYHQUGPB-XMMPIXPASA-N -1 3 459.498 4.804 50 30 JJEAHM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000000625480 553713902 /nfs/dbraw/zinc/71/39/02/553713902.db2.gz WZYDUMXYHQUGPB-XMMPIXPASA-N -1 3 459.498 4.804 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccnc2)cc1 ZINC000000702391 553761134 /nfs/dbraw/zinc/76/11/34/553761134.db2.gz ABLFEGSYDWANGJ-NRFANRHFSA-N -1 3 457.511 4.791 50 30 JJEAHM COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Br)c1[O-] ZINC000001126609 553913227 /nfs/dbraw/zinc/91/32/27/553913227.db2.gz TTZHCRXNPUQLBH-NRFANRHFSA-N -1 3 495.398 4.976 50 30 JJEAHM Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1[O-] ZINC000001829030 553993317 /nfs/dbraw/zinc/99/33/17/553993317.db2.gz LZCRLXWWPKPAEJ-DHRITJCHSA-N -1 3 464.319 4.634 50 30 JJEAHM Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccc3[O-])c3nc4ccccc4nc32)c1 ZINC000001870344 553999868 /nfs/dbraw/zinc/99/98/68/553999868.db2.gz LJZAWWKMSHSYFG-CCVNUDIWSA-N -1 3 450.502 4.624 50 30 JJEAHM CCOC(=O)[C@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)c1c(F)cccc1F)C(F)(F)F ZINC000002050588 554010749 /nfs/dbraw/zinc/01/07/49/554010749.db2.gz PNEMSQUSXOAYCU-KRWDZBQOSA-N -1 3 470.316 4.647 50 30 JJEAHM CN1CCc2c(sc(/N=C/c3cc(I)ccc3[O-])c2C(=O)OC(C)(C)C)C1 ZINC000002293665 554136832 /nfs/dbraw/zinc/13/68/32/554136832.db2.gz SHABMJKYKATVBU-LSHDLFTRSA-N -1 3 498.386 4.752 50 30 JJEAHM C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cc(Br)ccc1[O-] ZINC000002851712 554380008 /nfs/dbraw/zinc/38/00/08/554380008.db2.gz VHPGGVIQMLUFKL-UHFFFAOYSA-N -1 3 499.312 4.747 50 30 JJEAHM COc1c(C)cc(Br)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002862554 554389271 /nfs/dbraw/zinc/38/92/71/554389271.db2.gz MDFCZYWAVWMCIE-SNVBAGLBSA-N -1 3 478.437 4.951 50 30 JJEAHM CCOC(=O)[C@@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)c1ccccc1F)C(F)(F)F ZINC000003103239 554426073 /nfs/dbraw/zinc/42/60/73/554426073.db2.gz CZIWBOIKVIKWQS-QGZVFWFLSA-N -1 3 452.326 4.508 50 30 JJEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000006460631 554542461 /nfs/dbraw/zinc/54/24/61/554542461.db2.gz WBIUIDMUACWPPW-HXUWFJFHSA-N -1 3 450.288 4.938 50 30 JJEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000006460633 554542504 /nfs/dbraw/zinc/54/25/04/554542504.db2.gz WBIUIDMUACWPPW-FQEVSTJZSA-N -1 3 450.288 4.938 50 30 JJEAHM CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cc(OC)c([O-])c(OC)c2)C1=O ZINC000006489633 554546157 /nfs/dbraw/zinc/54/61/57/554546157.db2.gz BTDGZQKCRUUKFV-BOPFTXTBSA-N -1 3 461.923 4.606 50 30 JJEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1[O-] ZINC000008915986 554810294 /nfs/dbraw/zinc/81/02/94/554810294.db2.gz AUQYHNDLQUJTSF-VOIUYBSRSA-N -1 3 497.975 4.988 50 30 JJEAHM CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Br)c1[O-] ZINC000009233606 555006638 /nfs/dbraw/zinc/00/66/38/555006638.db2.gz WBBKDXUSNUSGAV-RQZCQDPDSA-N -1 3 459.321 4.662 50 30 JJEAHM N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2N2CCCC2)cc1 ZINC000009580676 555386524 /nfs/dbraw/zinc/38/65/24/555386524.db2.gz DYLFIWNWPNYAKH-UHFFFAOYSA-N -1 3 480.977 4.865 50 30 JJEAHM O=C(C1=C([O-])C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(F)cc1 ZINC000019898587 555534428 /nfs/dbraw/zinc/53/44/28/555534428.db2.gz NPLYUEVLWYUSJT-HXUWFJFHSA-N -1 3 474.319 4.998 50 30 JJEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1cccc(Cl)c1 ZINC000020309122 555765795 /nfs/dbraw/zinc/76/57/95/555765795.db2.gz HHCUJNBRZDYWRR-JOCHJYFZSA-N -1 3 464.949 4.729 50 30 JJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019637673 556359028 /nfs/dbraw/zinc/35/90/28/556359028.db2.gz SEEPWMFWZIKLBQ-IVZQSRNASA-N -1 3 453.922 4.589 50 30 JJEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc3ccccc3s2)ccc1O ZINC000008715694 569596419 /nfs/dbraw/zinc/59/64/19/569596419.db2.gz IJCFGLSBQJFUOK-NRFANRHFSA-N -1 3 458.495 4.793 50 30 JJEAHM Cc1ccc(C)c(/N=C2/NC(=O)/C(=C\c3ccc([O-])c(I)c3)S2)c1 ZINC000098087427 569750710 /nfs/dbraw/zinc/75/07/10/569750710.db2.gz DEXDEMRILANDIC-CXUHLZMHSA-N -1 3 450.301 4.505 50 30 JJEAHM COc1ccccc1N=C1C=C([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccccc2C1=O ZINC000100822412 569771605 /nfs/dbraw/zinc/77/16/05/569771605.db2.gz CTJIPENAQJRQBP-QOMWVZHYSA-N -1 3 497.370 4.828 50 30 JJEAHM N#Cc1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]3c1ccco1)CCCC2 ZINC000238923648 570047823 /nfs/dbraw/zinc/04/78/23/570047823.db2.gz PEKOAXRGSBGSSR-NJDAHSKKSA-N -1 3 479.945 4.796 50 30 JJEAHM O=C(CCCCCOc1ccccc1N1C(=O)CS[C@H]1c1cccc(Br)c1)N[O-] ZINC000257373357 570153897 /nfs/dbraw/zinc/15/38/97/570153897.db2.gz XRAVVAITOQNASO-NRFANRHFSA-N -1 3 479.396 4.672 50 30 JJEAHM CCCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccccc1I ZINC000003147852 194232451 /nfs/dbraw/zinc/23/24/51/194232451.db2.gz YNSPNVCNWBNSJA-XDJHFCHBSA-N -1 3 450.386 4.685 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000102519685 130172764 /nfs/dbraw/zinc/17/27/64/130172764.db2.gz IHYQIHPNTLEZLY-MOBKVPTQSA-N -1 3 494.569 4.889 50 30 JJEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102598014 130219917 /nfs/dbraw/zinc/21/99/17/130219917.db2.gz KQMFCLOSQKOUCS-MOBKVPTQSA-N -1 3 477.904 4.941 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000102708641 130254741 /nfs/dbraw/zinc/25/47/41/130254741.db2.gz BMRSRZKRIBVYID-ZHHPLPSFSA-N -1 3 462.502 4.750 50 30 JJEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102729901 130273801 /nfs/dbraw/zinc/27/38/01/130273801.db2.gz VKZIXKMYQOUOSA-ZHHPLPSFSA-N -1 3 462.502 4.715 50 30 JJEAHM C=CCn1c(=O)c2ccccc2nc1SCc1nc2c(c(=O)[n-]1)C1(CCCC1)Cc1ccccc1-2 ZINC000009067014 519161222 /nfs/dbraw/zinc/16/12/22/519161222.db2.gz USXYGXASFKTQKF-UHFFFAOYSA-N -1 3 482.609 4.993 50 30 JJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1C ZINC000012487748 520331124 /nfs/dbraw/zinc/33/11/24/520331124.db2.gz QWCMPDSDUTVZMW-DEOSSOPVSA-N -1 3 458.514 4.970 50 30 JJEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1[O-] ZINC000009246577 520775526 /nfs/dbraw/zinc/77/55/26/520775526.db2.gz WMPHJDNKUVNDMC-QMHKHESXSA-N -1 3 467.949 4.979 50 30 JJEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000009762400 520778793 /nfs/dbraw/zinc/77/87/93/520778793.db2.gz BEQQSKJCJFDMOE-DRAMBROLSA-N -1 3 456.926 4.675 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009271532 520881113 /nfs/dbraw/zinc/88/11/13/520881113.db2.gz DYNYZJVXPLCZKN-OAQYLSRUSA-N -1 3 464.543 4.950 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009135490 520884381 /nfs/dbraw/zinc/88/43/81/520884381.db2.gz HCIXHNGKGKUQSK-QFIPXVFZSA-N -1 3 494.569 4.959 50 30 JJEAHM CCOC(=O)[C@@]([N-]c1ccc(C(F)(F)F)cc1)(NC(=O)c1c(F)cccc1F)C(F)(F)F ZINC000003103258 521348571 /nfs/dbraw/zinc/34/85/71/521348571.db2.gz DKFOLVNYULJZIM-QGZVFWFLSA-N -1 3 470.316 4.647 50 30 JJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 ZINC000009110744 521482213 /nfs/dbraw/zinc/48/22/13/521482213.db2.gz XYPZYJIUWYCFNP-HSZRJFAPSA-N -1 3 457.482 4.655 50 30 JJEAHM COc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Br)c1[O-] ZINC000015015658 521969168 /nfs/dbraw/zinc/96/91/68/521969168.db2.gz KUMJYZBFGALLHU-ZSOIEALJSA-N -1 3 484.169 4.817 50 30 JJEAHM COc1cc(Br)c([O-])c(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c1 ZINC000015015656 522023179 /nfs/dbraw/zinc/02/31/79/522023179.db2.gz UWJDSHZSVFXCPN-AUWJEWJLSA-N -1 3 484.169 4.817 50 30 JJEAHM COc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1[O-] ZINC000009066063 522027921 /nfs/dbraw/zinc/02/79/21/522027921.db2.gz MTKDBSKXRGMUMR-AUEPDCJTSA-N -1 3 481.412 4.919 50 30 JJEAHM CN(C)c1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000006135987 522249873 /nfs/dbraw/zinc/24/98/73/522249873.db2.gz GRJZNHLPYSYSJP-NRFANRHFSA-N -1 3 478.346 4.693 50 30 JJEAHM COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000019536337 522917729 /nfs/dbraw/zinc/91/77/29/522917729.db2.gz KEBUZUGVUCPRMP-JOCHJYFZSA-N -1 3 498.373 4.875 50 30 JJEAHM COc1cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)cc(OC)c1OC ZINC000012409825 522966217 /nfs/dbraw/zinc/96/62/17/522966217.db2.gz DEKWPOHLNHIAFT-YEJXKQKISA-N -1 3 482.924 4.728 50 30 JJEAHM COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1/N=C/c1ccccc1[O-] ZINC000033246276 523210390 /nfs/dbraw/zinc/21/03/90/523210390.db2.gz IFBLLVYNSONXNA-HBAGGBEISA-N -1 3 453.336 4.757 50 30 JJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009272221 523564940 /nfs/dbraw/zinc/56/49/40/523564940.db2.gz PQGLRAJRONZOTN-DEOSSOPVSA-N -1 3 475.497 4.504 50 30 JJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009453285 524052522 /nfs/dbraw/zinc/05/25/22/524052522.db2.gz DZNVPIQAWJAPDM-ASSNKEHSSA-N -1 3 461.543 4.515 50 30 JJEAHM C[C@@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)C1 ZINC000020647984 524229886 /nfs/dbraw/zinc/22/98/86/524229886.db2.gz NFHBZUFCQQQRSL-FGJCKKKHSA-N -1 3 486.362 4.869 50 30 JJEAHM Cc1ccc(Nc2nc(N=NCc3cccnc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872797 525326929 /nfs/dbraw/zinc/32/69/29/525326929.db2.gz PNSXFJLTFDDPQU-AFUMVMLFSA-N -1 3 455.482 4.725 50 30 JJEAHM O=C1[N-]/C(=N\N=C\c2ccc(Br)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192134 527043526 /nfs/dbraw/zinc/04/35/26/527043526.db2.gz RKOPYXZCNMUSPC-GTQIFZCBSA-N -1 3 470.364 4.928 50 30 JJEAHM CC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@@H]2c2ccc(O)cc2)nc1C ZINC000001136850 553915059 /nfs/dbraw/zinc/91/50/59/553915059.db2.gz RBEQDYAZWBBTOU-FQEVSTJZSA-N -1 3 462.527 4.759 50 30 JJEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002082417 554028485 /nfs/dbraw/zinc/02/84/85/554028485.db2.gz WYNKELIGSJTZKH-HXUWFJFHSA-N -1 3 478.383 4.865 50 30 JJEAHM COc1ccc([C@H]2c3c4nc(-c5ccccc5[O-])nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002426493 554201909 /nfs/dbraw/zinc/20/19/09/554201909.db2.gz MVPPQTLXVIGNDH-JOCHJYFZSA-N -1 3 498.539 4.682 50 30 JJEAHM Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2n[n-]c(-c3cccs3)n2)c1C#N ZINC000008751834 554653705 /nfs/dbraw/zinc/65/37/05/554653705.db2.gz MXYXNIOBZHLWRA-UHFFFAOYSA-N -1 3 466.567 4.741 50 30 JJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000008837656 554738781 /nfs/dbraw/zinc/73/87/81/554738781.db2.gz SXVZBPHUDKWVIM-HXUWFJFHSA-N -1 3 450.516 4.560 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 ZINC000009008012 554861835 /nfs/dbraw/zinc/86/18/35/554861835.db2.gz CRRLHXHNTNYYDW-HXUWFJFHSA-N -1 3 450.516 4.647 50 30 JJEAHM CCOc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009008006 554861893 /nfs/dbraw/zinc/86/18/93/554861893.db2.gz VGSYBSRNCOOJEP-FQEVSTJZSA-N -1 3 450.516 4.647 50 30 JJEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 ZINC000009580507 555386013 /nfs/dbraw/zinc/38/60/13/555386013.db2.gz FICFNIIUBYZIHO-UHFFFAOYSA-N -1 3 494.429 4.885 50 30 JJEAHM Cc1onc(C(=O)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641325 555547548 /nfs/dbraw/zinc/54/75/48/555547548.db2.gz XUAMYCKGCIQYFI-GFCCVEGCSA-N -1 3 452.492 4.781 50 30 JJEAHM [O-]c1c(Br)cc(Br)cc1C=NNc1nnc(Cl)c2ccccc21 ZINC000013800803 555621317 /nfs/dbraw/zinc/62/13/17/555621317.db2.gz HERTXHNRYCWNOS-FBCYGCLPSA-N -1 3 456.525 4.960 50 30 JJEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccnc3ccccc32)cc1OC ZINC000018200588 556308274 /nfs/dbraw/zinc/30/82/74/556308274.db2.gz MMADDGNOYKMTBL-CMJOXMDJSA-N -1 3 468.513 4.639 50 30 JJEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccnc3ccccc32)cc1OC ZINC000018200588 556308275 /nfs/dbraw/zinc/30/82/75/556308275.db2.gz MMADDGNOYKMTBL-CMJOXMDJSA-N -1 3 468.513 4.639 50 30 JJEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019770447 556368178 /nfs/dbraw/zinc/36/81/78/556368178.db2.gz OXEITCSEXPPNOJ-WAIKUNEKSA-N -1 3 467.949 4.979 50 30 JJEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1 ZINC000032739301 556479253 /nfs/dbraw/zinc/47/92/53/556479253.db2.gz AXQFJHROUBLVDH-UHFFFAOYSA-N -1 3 477.590 4.543 50 30 JJEAHM CCOc1ccc(N=C2C=C([N-]S(=O)(=O)c3ccc(OCC)cc3)c3ccccc3C2=O)cc1 ZINC000100822238 569771448 /nfs/dbraw/zinc/77/14/48/569771448.db2.gz CQHQKTIIOMUIEQ-COOPMVRXSA-N -1 3 476.554 4.854 50 30 JJEAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102184432 569810836 /nfs/dbraw/zinc/81/08/36/569810836.db2.gz GRHRDDLVMYFUJB-WXFUMESZSA-N -1 3 485.565 4.558 50 30 JJEAHM Cc1ccccc1N1OC2=C([O-])N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]2[C@@H]1c1cccs1 ZINC000102863272 569825460 /nfs/dbraw/zinc/82/54/60/569825460.db2.gz ODKVWSKHQDRQMD-FSSWDIPSSA-N -1 3 475.595 4.920 50 30 JJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102929463 569827574 /nfs/dbraw/zinc/82/75/74/569827574.db2.gz YPFXJIOTYDRTQM-MRJHHRETSA-N -1 3 464.543 4.794 50 30 JJEAHM Cc1ccc2nc(NC(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]3OC(=O)c4ccccc43)sc2c1 ZINC000198723548 569873857 /nfs/dbraw/zinc/87/38/57/569873857.db2.gz KFRQRZCLHLHXJP-KMAWXNSJSA-N -1 3 496.544 4.923 50 30 JJEAHM Cc1ccc2nc(NC(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]3OC(=O)c4ccccc43)sc2c1 ZINC000198723548 569873858 /nfs/dbraw/zinc/87/38/58/569873858.db2.gz KFRQRZCLHLHXJP-KMAWXNSJSA-N -1 3 496.544 4.923 50 30 JJEAHM Cc1ccc2nc(NC(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@@H]3OC(=O)c4ccccc43)sc2c1 ZINC000198723584 569873861 /nfs/dbraw/zinc/87/38/61/569873861.db2.gz KFRQRZCLHLHXJP-IYBPMSEYSA-N -1 3 496.544 4.923 50 30 JJEAHM Cc1ccc2nc(NC(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]3OC(=O)c4ccccc43)sc2c1 ZINC000198723584 569873862 /nfs/dbraw/zinc/87/38/62/569873862.db2.gz KFRQRZCLHLHXJP-IYBPMSEYSA-N -1 3 496.544 4.923 50 30 JJEAHM CC(/C=C(\C)c1ccc(-c2ccccc2)cc1)=N[N-]S(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000245240125 570057962 /nfs/dbraw/zinc/05/79/62/570057962.db2.gz OIQRADPKXINOOS-LXJZGTMRSA-N -1 3 480.502 4.928 50 30 JJEAHM CCOc1cc(C=N[O-])cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000252601914 570085162 /nfs/dbraw/zinc/08/51/62/570085162.db2.gz FDYJCJPQQKOTBX-UHFFFAOYSA-N -1 3 461.234 4.692 50 30 JJEAHM CCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)SC1=Nc1ccccc1 ZINC000252606183 570085690 /nfs/dbraw/zinc/08/56/90/570085690.db2.gz GQHHRHLEWIIWCT-SKCGTWTRSA-N -1 3 480.327 4.629 50 30 JJEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)cc1 ZINC000252612196 570086185 /nfs/dbraw/zinc/08/61/85/570086185.db2.gz IQBDUZMSQWXMKW-UHFFFAOYSA-N -1 3 471.437 4.621 50 30 JJEAHM