smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccccc4)CC(=O)C32)c1 ZINC000040267432 522881695 /nfs/dbraw/zinc/88/16/95/522881695.db2.gz RPLPAYNXLYNSPB-SZNDQCEHSA-N -1 3 418.453 4.066 50 30 HIEAHM COC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036257368 522897054 /nfs/dbraw/zinc/89/70/54/522897054.db2.gz RQKRTOAGBFXYTO-CXUHLZMHSA-N -1 3 417.870 4.208 50 30 HIEAHM COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000040288057 524186690 /nfs/dbraw/zinc/18/66/90/524186690.db2.gz SXFPEJWRKIBECI-VBKZILBWSA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccccc1-c1nc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)n[n-]1 ZINC000048333347 524277872 /nfs/dbraw/zinc/27/78/72/524277872.db2.gz YUUCOVIMDFRMRM-SFHVURJKSA-N -1 3 403.442 4.033 50 30 HIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCCC3)C2=O)c1OC ZINC000020611576 525767875 /nfs/dbraw/zinc/76/78/75/525767875.db2.gz FOZVYOUQOFKHMO-STZFKDTASA-N -1 3 409.482 4.402 50 30 HIEAHM N#CC(=C([O-])c1ccc(Cl)cc1N1CCCC1=O)c1ccc(C(F)(F)F)cn1 ZINC000041553039 526507425 /nfs/dbraw/zinc/50/74/25/526507425.db2.gz WPXVZZNLOLMIGW-AWEZNQCLSA-N -1 3 407.779 4.371 50 30 HIEAHM CCOc1cc(C=NNc2nnc(SCc3ccccc3Cl)[n-]2)ccc1O ZINC000008254225 557778481 /nfs/dbraw/zinc/77/84/81/557778481.db2.gz HQLNDKQQLKGXTE-KEBDBYFISA-N -1 3 403.895 4.301 50 30 HIEAHM CCOc1cc(C=[NH+][N-]c2nnc(SCc3ccccc3Cl)[n-]2)ccc1O ZINC000008254225 557778483 /nfs/dbraw/zinc/77/84/83/557778483.db2.gz HQLNDKQQLKGXTE-KEBDBYFISA-N -1 3 403.895 4.301 50 30 HIEAHM Cc1cccc(/C=C/C(=O)c2cc(Br)cc(Br)c(=O)c2[O-])c1 ZINC000008397926 557786089 /nfs/dbraw/zinc/78/60/89/557786089.db2.gz CWWYYQVEMJZDJJ-AATRIKPKSA-N -1 3 424.088 4.482 50 30 HIEAHM O=c1[nH]c2cc3nc(C=C([O-])c4ccc(C5CCCCC5)cc4)c(=O)[nH]c3cc2[nH]1 ZINC000013284054 558529106 /nfs/dbraw/zinc/52/91/06/558529106.db2.gz XFGLZLPJLUFOLU-UDWIEESQSA-N -1 3 402.454 4.035 50 30 HIEAHM COc1ccc2nc(NC(=O)C([O-])=C(C#N)c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000017189787 558825254 /nfs/dbraw/zinc/82/52/54/558825254.db2.gz ZHAWBQJIDJILLG-LLVKDONJSA-N -1 3 420.277 4.427 50 30 HIEAHM COCCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102540573 560814300 /nfs/dbraw/zinc/81/43/00/560814300.db2.gz WZUIFGAIBOUFMP-IBOXJLQUSA-N -1 3 410.253 4.045 50 30 HIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1 ZINC000102804414 560826949 /nfs/dbraw/zinc/82/69/49/560826949.db2.gz UYFBXDYROPCMOD-YDJIHCHBSA-N -1 3 404.422 4.008 50 30 HIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 ZINC000102804410 560826982 /nfs/dbraw/zinc/82/69/82/560826982.db2.gz UYFBXDYROPCMOD-NHFXJNLRSA-N -1 3 404.422 4.008 50 30 HIEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccccc1F ZINC000102882367 560833926 /nfs/dbraw/zinc/83/39/26/560833926.db2.gz HJQRLHHMJKWNHD-UWFSCAJVSA-N -1 3 400.409 4.403 50 30 HIEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2F)C1=C([O-])C=Cc1ccccc1 ZINC000102882367 560833928 /nfs/dbraw/zinc/83/39/28/560833928.db2.gz HJQRLHHMJKWNHD-UWFSCAJVSA-N -1 3 400.409 4.403 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102929092 560834667 /nfs/dbraw/zinc/83/46/67/560834667.db2.gz JRVIPCBISUAEOY-YDJIHCHBSA-N -1 3 400.390 4.221 50 30 HIEAHM COc1cc(OC)cc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)c1 ZINC000012408550 568712255 /nfs/dbraw/zinc/71/22/55/568712255.db2.gz WYJVGZPFKSOWPD-WYRIXSBYSA-N -1 3 424.482 4.128 50 30 HIEAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1 ZINC000001024226 568763387 /nfs/dbraw/zinc/76/33/87/568763387.db2.gz CAADDCTUAWFYBM-UHFFFAOYSA-N -1 3 405.435 4.032 50 30 HIEAHM CCOC(=O)c1cnn(-c2ccccc2)c1/N=C/c1cc(Br)ccc1[O-] ZINC000003017001 568838687 /nfs/dbraw/zinc/83/86/87/568838687.db2.gz BAPKYNXHZXLFJY-SRZZPIQSSA-N -1 3 414.259 4.268 50 30 HIEAHM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000004312743 568961300 /nfs/dbraw/zinc/96/13/00/568961300.db2.gz OUUPSQVMZIDSRY-HXUWFJFHSA-N -1 3 400.390 4.378 50 30 HIEAHM C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1[O-] ZINC000013124551 568998474 /nfs/dbraw/zinc/99/84/74/568998474.db2.gz AATANFHXEWNWNX-UHFFFAOYSA-N -1 3 423.523 4.177 50 30 aggregator HIEAHM [O-]c1ccc(Br)cc1/C=N/c1cc(Br)c2c(c1)OCCO2 ZINC000001508707 569007274 /nfs/dbraw/zinc/00/72/74/569007274.db2.gz NVHPAOJBGKBOAE-QGMBQPNBSA-N -1 3 413.065 4.439 50 30 HIEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000006265786 569036088 /nfs/dbraw/zinc/03/60/88/569036088.db2.gz RDKQEVFOKHOGDK-OAQYLSRUSA-N -1 3 418.449 4.337 50 30 HIEAHM O=C1[N-]/C(=N/N=C/c2ccc(F)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000006472376 569058018 /nfs/dbraw/zinc/05/80/18/569058018.db2.gz QHWJRJPFMQBEOP-GTQIFZCBSA-N -1 3 409.458 4.305 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000006813931 569137259 /nfs/dbraw/zinc/13/72/59/569137259.db2.gz SXTHGNOVKHOEQK-HXUWFJFHSA-N -1 3 400.390 4.378 50 30 HIEAHM Cc1ccc(N=C2C=C([N-]S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 ZINC000013139102 569211593 /nfs/dbraw/zinc/21/15/93/569211593.db2.gz XYTTUUGZACDZAR-PTGBLXJZSA-N -1 3 408.504 4.427 50 30 aggregator HIEAHM CCOc1cc(C=NNc2ccc(Cl)cc2)cc(I)c1[O-] ZINC000252593680 569296179 /nfs/dbraw/zinc/29/61/79/569296179.db2.gz BLQGBIHTPTVHOZ-UHFFFAOYSA-N -1 3 416.646 4.495 50 30 HIEAHM CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(Cl)ccc3[O-])C(=O)N2C)cc1 ZINC000252623221 569308355 /nfs/dbraw/zinc/30/83/55/569308355.db2.gz OMQLUFGBABSZOX-GNYMFXGWSA-N -1 3 416.886 4.456 50 30 HIEAHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C ZINC000002312687 569374015 /nfs/dbraw/zinc/37/40/15/569374015.db2.gz VEWHMKRTUKTMFZ-UHFFFAOYSA-N -1 3 415.540 4.139 50 30 HIEAHM Cc1nn(C)c(C)c1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009545206 571267516 /nfs/dbraw/zinc/26/75/16/571267516.db2.gz MMKUHUBOZGBXGH-FQEVSTJZSA-N -1 3 421.884 4.473 50 30 HIEAHM Cn1c2ccccc2nc1C(C#N)=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000005072490 845080342 /nfs/dbraw/zinc/08/03/42/845080342.db2.gz WLMYIFJNAZFHOH-MJOLOOBESA-N -1 3 414.490 4.059 50 30 HIEAHM C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1 ZINC000020729492 518605358 /nfs/dbraw/zinc/60/53/58/518605358.db2.gz CDFMHSFNYMVJAG-XMMPIXPASA-N -1 3 419.525 4.066 50 30 HIEAHM COC(=O)c1sc2ncc(C(=O)/C=C/c3cc(OC)c([O-])c(OC)c3)cc2c1C ZINC000040082000 522436199 /nfs/dbraw/zinc/43/61/99/522436199.db2.gz JVSLDIMWIUJKDH-AATRIKPKSA-N -1 3 413.451 4.010 50 30 HIEAHM COc1ccc(OC)c(/C=C2/Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)c1 ZINC000036066001 524800020 /nfs/dbraw/zinc/80/00/20/524800020.db2.gz MOACJKZREYOZJW-NSMHLIOHSA-N -1 3 409.482 4.400 50 30 HIEAHM COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN3CCCCCC3)C2=O)c1 ZINC000020648993 524800073 /nfs/dbraw/zinc/80/00/73/524800073.db2.gz RFWBWJSYZAQCRP-HMAPJEAMSA-N -1 3 409.482 4.402 50 30 HIEAHM O=C(/C=C/c1ccc(Br)cc1)c1cc(Br)ccc(=O)c1[O-] ZINC000004667472 557579085 /nfs/dbraw/zinc/57/90/85/557579085.db2.gz QFPKXPFHEOFKSV-XVNBXDOJSA-N -1 3 410.061 4.174 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)n2)cc1 ZINC000005593358 557663776 /nfs/dbraw/zinc/66/37/76/557663776.db2.gz KUVUWFUREVHHGK-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)n2)cc1 ZINC000005593358 557663778 /nfs/dbraw/zinc/66/37/78/557663778.db2.gz KUVUWFUREVHHGK-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F ZINC000006813820 557724560 /nfs/dbraw/zinc/72/45/60/557724560.db2.gz PPCQBUJMFULQIZ-DGXIYAMASA-N -1 3 400.409 4.403 50 30 HIEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2F)C1=C([O-])C=Cc1ccccc1 ZINC000006813820 557724564 /nfs/dbraw/zinc/72/45/64/557724564.db2.gz PPCQBUJMFULQIZ-DGXIYAMASA-N -1 3 400.409 4.403 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000009353719 557838587 /nfs/dbraw/zinc/83/85/87/557838587.db2.gz BYYDVPYABWSHKW-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)cc1OC ZINC000009353719 557838589 /nfs/dbraw/zinc/83/85/89/557838589.db2.gz BYYDVPYABWSHKW-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM Cc1onc(C(=O)[N-]c2sc(C)c(C)c2C#N)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641405 558849191 /nfs/dbraw/zinc/84/91/91/558849191.db2.gz ISLVTZRHSZUCRP-UHFFFAOYSA-N -1 3 412.427 4.273 50 30 HIEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019314963 558866933 /nfs/dbraw/zinc/86/69/33/558866933.db2.gz XSHYUDFDGFSOLX-GOSISDBHSA-N -1 3 419.905 4.221 50 30 HIEAHM CS(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000058230843 558913861 /nfs/dbraw/zinc/91/38/61/558913861.db2.gz BKFCVMQBQBLGBP-ZRDIBKRKSA-N -1 3 412.423 4.122 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000100331845 559195449 /nfs/dbraw/zinc/19/54/49/559195449.db2.gz OVYZTXLUOHRVAB-HOGKFDNTSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)c(OC)c1 ZINC000100331845 559195451 /nfs/dbraw/zinc/19/54/51/559195451.db2.gz OVYZTXLUOHRVAB-HOGKFDNTSA-N -1 3 415.445 4.330 50 30 HIEAHM COC(=O)[C@@H](/N=C/c1ccc(Br)cc1[O-])C12CC3CC(CC(C3)C1)C2 ZINC000005125439 559248188 /nfs/dbraw/zinc/24/81/88/559248188.db2.gz MEZFDHCMRLSACB-NJLCCJRQSA-N -1 3 406.320 4.332 50 30 HIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000005458268 560591651 /nfs/dbraw/zinc/59/16/51/560591651.db2.gz AGRNIVVLHVMIHH-QFIPXVFZSA-N -1 3 412.445 4.428 50 30 HIEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000005458268 560591652 /nfs/dbraw/zinc/59/16/52/560591652.db2.gz AGRNIVVLHVMIHH-QFIPXVFZSA-N -1 3 412.445 4.428 50 30 HIEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313987 560791521 /nfs/dbraw/zinc/79/15/21/560791521.db2.gz ZFEQTFKSWTUIGO-JBCNATCCSA-N -1 3 416.433 4.174 50 30 HIEAHM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1 ZINC000102369060 560809889 /nfs/dbraw/zinc/80/98/89/560809889.db2.gz OABYCPRRADKUEJ-MOBKVPTQSA-N -1 3 414.461 4.495 50 30 HIEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102578340 560816829 /nfs/dbraw/zinc/81/68/29/560816829.db2.gz CZPQGGPVVSKTJT-HXUWFJFHSA-N -1 3 415.493 4.375 50 30 HIEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102726498 560821852 /nfs/dbraw/zinc/82/18/52/560821852.db2.gz BMXAZPNOKNGTHO-MRJHHRETSA-N -1 3 418.449 4.398 50 30 HIEAHM O=C(Oc1ccc(/C=N/c2ccccc2[O-])cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003168855 560893338 /nfs/dbraw/zinc/89/33/38/560893338.db2.gz VIYQTAYCCLEHIB-CIAFOILYSA-N -1 3 407.338 4.178 50 30 HIEAHM C=CCOc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000012347931 568495867 /nfs/dbraw/zinc/49/58/67/568495867.db2.gz MZSQHWYAKRTQPR-OAQYLSRUSA-N -1 3 413.477 4.295 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3cc(C)ccc3C)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000001481097 569277558 /nfs/dbraw/zinc/27/75/58/569277558.db2.gz JABQEEWIEIJIPT-JOCHJYFZSA-N -1 3 414.461 4.490 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000001481097 569277560 /nfs/dbraw/zinc/27/75/60/569277560.db2.gz JABQEEWIEIJIPT-JOCHJYFZSA-N -1 3 414.461 4.490 50 30 HIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1cccs1)Cc1cccs1 ZINC000039978526 571135951 /nfs/dbraw/zinc/13/59/51/571135951.db2.gz WESCNSBODGZWRI-UHFFFAOYSA-N -1 3 411.552 4.148 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1 ZINC000009108559 571222181 /nfs/dbraw/zinc/22/21/81/571222181.db2.gz DOYPQUVEUMDIHR-OAQYLSRUSA-N -1 3 401.418 4.184 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000009108559 571222184 /nfs/dbraw/zinc/22/21/84/571222184.db2.gz DOYPQUVEUMDIHR-OAQYLSRUSA-N -1 3 401.418 4.184 50 30 HIEAHM N#CC(=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1 ZINC000105888688 852736412 /nfs/dbraw/zinc/73/64/12/852736412.db2.gz CHIOGLDLLODXAU-LECRTAGSSA-N -1 3 400.463 4.048 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCCC3)C2=O)cc1OC ZINC000020663593 523420826 /nfs/dbraw/zinc/42/08/26/523420826.db2.gz DTRFCBACBIMUGG-HMAPJEAMSA-N -1 3 409.482 4.402 50 30 HIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC(C)CC3)C2=O)c1OC ZINC000020610677 525767402 /nfs/dbraw/zinc/76/74/02/525767402.db2.gz XLKBYANDBOHHII-BKUYFWCQSA-N -1 3 409.482 4.258 50 30 HIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2OC)c1 ZINC000005445773 557654348 /nfs/dbraw/zinc/65/43/48/557654348.db2.gz GGSDOJJSONOJND-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2OC)c1 ZINC000005445773 557654352 /nfs/dbraw/zinc/65/43/52/557654352.db2.gz GGSDOJJSONOJND-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)c1 ZINC000013653578 558558370 /nfs/dbraw/zinc/55/83/70/558558370.db2.gz DAVAYDQMGPVISK-QZDMBBGESA-N -1 3 409.482 4.258 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)c(OC)c1 ZINC000013653585 558850914 /nfs/dbraw/zinc/85/09/14/558850914.db2.gz CGJFEVFJSCQNMC-QZDMBBGESA-N -1 3 409.482 4.400 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000100439851 559200887 /nfs/dbraw/zinc/20/08/87/559200887.db2.gz DZXYUBRZKZNJAO-YDJIHCHBSA-N -1 3 400.390 4.221 50 30 HIEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102578338 560816823 /nfs/dbraw/zinc/81/68/23/560816823.db2.gz CZPQGGPVVSKTJT-FQEVSTJZSA-N -1 3 415.493 4.375 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1 ZINC000102859072 560831333 /nfs/dbraw/zinc/83/13/33/560831333.db2.gz WUNRLHRFXVRCJF-WOOAAIBNSA-N -1 3 406.463 4.086 50 30 HIEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)c1 ZINC000005883684 568828030 /nfs/dbraw/zinc/82/80/30/568828030.db2.gz MAAGFYBKIVHAHJ-HXUWFJFHSA-N -1 3 404.422 4.083 50 30 HIEAHM C=CCc1ccc(OC(=O)c2ccc3c(c2[O-])C(=O)c2ccccc2C3=O)c(OC)c1 ZINC000004028136 568934140 /nfs/dbraw/zinc/93/41/40/568934140.db2.gz CFRODJHXEPRBME-UHFFFAOYSA-N -1 3 414.413 4.124 50 30 biogenic HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000006382580 569046229 /nfs/dbraw/zinc/04/62/29/569046229.db2.gz FYTLKZOOHNWGGB-HXUWFJFHSA-N -1 3 404.422 4.083 50 30 HIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1 ZINC000008740790 571110211 /nfs/dbraw/zinc/11/02/11/571110211.db2.gz UWYUDRQIIBYNID-OAQYLSRUSA-N -1 3 416.433 4.331 50 30 HIEAHM C=CCSc1ncc(Cl)c(C(=O)[N-]c2sc3c(c2C(=O)OC)CCCC3)n1 ZINC000008917382 571153470 /nfs/dbraw/zinc/15/34/70/571153470.db2.gz WUSPLGKJIBAMSU-UHFFFAOYSA-N -1 3 423.947 4.387 50 30 HIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(C)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171199 571233895 /nfs/dbraw/zinc/23/38/95/571233895.db2.gz VTOXBGCUVYEMGA-UHFFFAOYSA-N -1 3 414.527 4.042 50 30 HIEAHM Cc1cc(-c2csc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)c(C)s1 ZINC000010520903 571304336 /nfs/dbraw/zinc/30/43/36/571304336.db2.gz SJBUHZSLUHDRHB-UHFFFAOYSA-N -1 3 412.540 4.237 50 30 HIEAHM [O-]c1cc(O)ccc1-c1csc(=Nc2ccccc2F)n1N=Cc1ccccn1 ZINC000254508352 854211855 /nfs/dbraw/zinc/21/18/55/854211855.db2.gz IXJFBTOJQBLJMG-UHFFFAOYSA-N -1 3 406.442 4.277 50 30 HIEAHM CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccccc2[O-])C1=O ZINC000036301355 520535079 /nfs/dbraw/zinc/53/50/79/520535079.db2.gz OHPUKOODKDEXRM-QGOAFFKASA-N -1 3 411.479 4.335 50 30 HIEAHM CS(=O)(=O)[N-]c1cc(NC(=O)c2ccccc2SC[C@H]2CCCO2)ccc1F ZINC000025670330 525215460 /nfs/dbraw/zinc/21/54/60/525215460.db2.gz NUURSNOCGUUBPT-CQSZACIVSA-N -1 3 424.519 4.105 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000005578230 557662983 /nfs/dbraw/zinc/66/29/83/557662983.db2.gz APJDYQGFJNZSKG-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)c(OC)c1 ZINC000005578230 557662986 /nfs/dbraw/zinc/66/29/86/557662986.db2.gz APJDYQGFJNZSKG-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM Cn1nc(C(F)(F)F)cc1C(=O)[N-]c1c(F)c(F)c(Br)c(F)c1F ZINC000002779066 557761507 /nfs/dbraw/zinc/76/15/07/557761507.db2.gz ZCANTRYXRJDRLQ-UHFFFAOYSA-N -1 3 420.082 4.010 50 30 HIEAHM CCOc1cc(C=NNc2ccc(Cl)cc2)cc(I)c1[O-] ZINC000008399704 557786560 /nfs/dbraw/zinc/78/65/60/557786560.db2.gz BLQGBIHTPTVHOZ-GIJQJNRQSA-N -1 3 416.646 4.495 50 30 HIEAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(I)c(C)c1 ZINC000009971497 557852885 /nfs/dbraw/zinc/85/28/85/557852885.db2.gz AYBDFTZKCJQOPF-YODDIOPGSA-N -1 3 417.250 4.341 50 30 HIEAHM O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000100439730 559200759 /nfs/dbraw/zinc/20/07/59/559200759.db2.gz MEVCANHLQJVZSI-YDJIHCHBSA-N -1 3 400.390 4.221 50 30 HIEAHM Cc1ccccc1N=C1C=C([N-]S(=O)(=O)c2cccs2)c2ccccc2C1=O ZINC000100822285 560758960 /nfs/dbraw/zinc/75/89/60/560758960.db2.gz DBVTXTMIOWGNNH-NKFKGCMQSA-N -1 3 408.504 4.427 50 30 HIEAHM COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)ccc3[O-])C(=O)N2C)cc1 ZINC000100939272 560763431 /nfs/dbraw/zinc/76/34/31/560763431.db2.gz RQRDNJPELKOCKQ-PMDYYOJLSA-N -1 3 402.859 4.066 50 30 HIEAHM O=C1c2ccccc2C2=C1[C@H](c1cc(Br)ccc1[O-])C1=C(CCCC1=O)N2 ZINC000101060242 560768726 /nfs/dbraw/zinc/76/87/26/560768726.db2.gz FFSINVCSXAJAMD-GOSISDBHSA-N -1 3 422.278 4.456 50 30 HIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc(Cl)ccc1O ZINC000018195870 560782412 /nfs/dbraw/zinc/78/24/12/560782412.db2.gz SJBJUHKQTOIASJ-SFHVURJKSA-N -1 3 407.857 4.089 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000102539864 560813997 /nfs/dbraw/zinc/81/39/97/560813997.db2.gz SSAQPQIWTNVZDH-MOBKVPTQSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(OC)cc2)cc1 ZINC000102539864 560813999 /nfs/dbraw/zinc/81/39/99/560813999.db2.gz SSAQPQIWTNVZDH-MOBKVPTQSA-N -1 3 415.445 4.330 50 30 HIEAHM CCOc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000102577456 560816869 /nfs/dbraw/zinc/81/68/69/560816869.db2.gz JBCZOOCWUOIERW-HXUWFJFHSA-N -1 3 401.466 4.129 50 30 HIEAHM CCCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102700700 560820223 /nfs/dbraw/zinc/82/02/23/560820223.db2.gz GXTXOFZTLRSQPY-JBCNATCCSA-N -1 3 418.449 4.398 50 30 HIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803897 560826683 /nfs/dbraw/zinc/82/66/83/560826683.db2.gz XYDZDLMUDOLCBJ-YDJIHCHBSA-N -1 3 404.422 4.008 50 30 HIEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F ZINC000102882369 560833947 /nfs/dbraw/zinc/83/39/47/560833947.db2.gz HJQRLHHMJKWNHD-GUIXXIHBSA-N -1 3 400.409 4.403 50 30 HIEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2F)C1=C([O-])C=Cc1ccccc1 ZINC000102882369 560833949 /nfs/dbraw/zinc/83/39/49/560833949.db2.gz HJQRLHHMJKWNHD-GUIXXIHBSA-N -1 3 400.409 4.403 50 30 HIEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccc(F)cc1 ZINC000104095140 560847977 /nfs/dbraw/zinc/84/79/77/560847977.db2.gz MXVGDJPJQOROKD-JBCNATCCSA-N -1 3 403.409 4.461 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccccc3F)C2)cc1 ZINC000012389374 568691266 /nfs/dbraw/zinc/69/12/66/568691266.db2.gz JSILQWHOQBESMV-RNODOKPDSA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(OC)cc3)C2)cc1 ZINC000012407373 568711951 /nfs/dbraw/zinc/71/19/51/568711951.db2.gz XFKLBKDCJYFOQF-YCRPNKLZSA-N -1 3 418.453 4.066 50 30 HIEAHM COc1cccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(C)c(Br)c2)c1 ZINC000004171295 568921506 /nfs/dbraw/zinc/92/15/06/568921506.db2.gz VDMDBLGRFQCHFD-GOSISDBHSA-N -1 3 416.271 4.255 50 30 HIEAHM COc1cccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C)c(Br)c2)c1 ZINC000004171295 568921508 /nfs/dbraw/zinc/92/15/08/568921508.db2.gz VDMDBLGRFQCHFD-GOSISDBHSA-N -1 3 416.271 4.255 50 30 HIEAHM COc1ccc(N=C2S/C(=C/c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000252598891 569296681 /nfs/dbraw/zinc/29/66/81/569296681.db2.gz DEBSUTWVPDQIKN-MSWOZKQMSA-N -1 3 419.300 4.397 50 30 HIEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009331424 571248719 /nfs/dbraw/zinc/24/87/19/571248719.db2.gz FFSZPNLDPXEIIJ-FQEVSTJZSA-N -1 3 416.389 4.083 50 30 HIEAHM CCOc1cc(/C=C\C(=O)c2ccc([O-])c(OC)c2)cc(Br)c1OC ZINC000097993512 852647902 /nfs/dbraw/zinc/64/79/02/852647902.db2.gz ABFGVGOHIXOLOP-ALCCZGGFSA-N -1 3 407.260 4.467 50 30 HIEAHM CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036258123 520533802 /nfs/dbraw/zinc/53/38/02/520533802.db2.gz ZEZDAISTLRLCRX-WOJGMQOQSA-N -1 3 411.479 4.253 50 30 HIEAHM COc1ccc(OC)c(/C=C2/Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)c1 ZINC000036066013 524800127 /nfs/dbraw/zinc/80/01/27/524800127.db2.gz DAVAYDQMGPVISK-OOXYOOLHSA-N -1 3 409.482 4.258 50 30 HIEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([O-])(C(F)(F)F)C(=O)N2c1ccc(Cl)c(Cl)c1 ZINC000002386342 557342834 /nfs/dbraw/zinc/34/28/34/557342834.db2.gz NFZWAFPJQDSXHK-INIZCTEOSA-N -1 3 408.203 4.277 50 30 HIEAHM O=C1[N-]/C(=N\N=C\c2ccc(Cl)cc2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000008739596 557803427 /nfs/dbraw/zinc/80/34/27/557803427.db2.gz HPRLZEQEEBWCES-IXJMWADBSA-N -1 3 422.735 4.267 50 30 HIEAHM Cc1cccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2[O-])c1 ZINC000097474768 557809383 /nfs/dbraw/zinc/80/93/83/557809383.db2.gz CWWYYQVEMJZDJJ-WAYWQWQTSA-N -1 3 424.088 4.482 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000009353717 557838538 /nfs/dbraw/zinc/83/85/38/557838538.db2.gz BYYDVPYABWSHKW-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)cc1OC ZINC000009353717 557838540 /nfs/dbraw/zinc/83/85/40/557838540.db2.gz BYYDVPYABWSHKW-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM O=C(CSc1nnc([N-][NH+]=Cc2ccccc2)[n-]1)Nc1c(Cl)cccc1Cl ZINC000020508802 558381749 /nfs/dbraw/zinc/38/17/49/558381749.db2.gz XHZODYMNQABEPE-AWQFTUOYSA-N -1 3 421.313 4.288 50 30 HIEAHM O=C(CSc1nnc(NN=Cc2ccccc2)[n-]1)Nc1c(Cl)cccc1Cl ZINC000020508802 558381753 /nfs/dbraw/zinc/38/17/53/558381753.db2.gz XHZODYMNQABEPE-AWQFTUOYSA-N -1 3 421.313 4.288 50 30 HIEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000019314965 558867113 /nfs/dbraw/zinc/86/71/13/558867113.db2.gz XSHYUDFDGFSOLX-SFHVURJKSA-N -1 3 419.905 4.221 50 30 HIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(O)c1 ZINC000018197250 560782769 /nfs/dbraw/zinc/78/27/69/560782769.db2.gz CUNNRERFKDZVJT-IBGZPJMESA-N -1 3 401.466 4.072 50 30 HIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102703550 560820445 /nfs/dbraw/zinc/82/04/45/560820445.db2.gz MRAQSJXHTNDFBU-MRJHHRETSA-N -1 3 418.449 4.316 50 30 HIEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)ccc2O1 ZINC000102771420 560825248 /nfs/dbraw/zinc/82/52/48/560825248.db2.gz ZHYAMNDNASALDO-SDNDWZSWSA-N -1 3 418.474 4.093 50 30 HIEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)c1 ZINC000102804707 560826929 /nfs/dbraw/zinc/82/69/29/560826929.db2.gz GKKREJHSXNXINH-MRJHHRETSA-N -1 3 400.434 4.025 50 30 HIEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)c1 ZINC000102804707 560826930 /nfs/dbraw/zinc/82/69/30/560826930.db2.gz GKKREJHSXNXINH-MRJHHRETSA-N -1 3 400.434 4.025 50 30 HIEAHM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000102873088 560830311 /nfs/dbraw/zinc/83/03/11/560830311.db2.gz WPZQLPYCVCYTLS-GOBJLOIFSA-N -1 3 400.390 4.221 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1 ZINC000104084273 560848018 /nfs/dbraw/zinc/84/80/18/560848018.db2.gz ZSMWGFYZBVDXDU-MRJHHRETSA-N -1 3 401.418 4.027 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000104084273 560848020 /nfs/dbraw/zinc/84/80/20/560848020.db2.gz ZSMWGFYZBVDXDU-MRJHHRETSA-N -1 3 401.418 4.027 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cccc(F)c3F)C2)cc1 ZINC000012321592 568470905 /nfs/dbraw/zinc/47/09/05/568470905.db2.gz WYTHGOMKZLPFOR-FKIZINRSSA-N -1 3 424.407 4.336 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccccc3OC)C2)cc1 ZINC000012407972 568711983 /nfs/dbraw/zinc/71/19/83/568711983.db2.gz KUIQYYNVZGPOTD-QKKBWIMNSA-N -1 3 418.453 4.066 50 30 HIEAHM CCOc1cc([C@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2[O-])ccc1O ZINC000001175858 568821302 /nfs/dbraw/zinc/82/13/02/568821302.db2.gz DGRAHKHGLHXDKG-XQQQEEOESA-N -1 3 417.465 4.487 50 30 HIEAHM C[C@@]1(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)CC1(Cl)Cl ZINC000003257073 568868539 /nfs/dbraw/zinc/86/85/39/568868539.db2.gz ADAJLEITRCFYCX-HNNXBMFYSA-N -1 3 402.372 4.286 50 30 HIEAHM [O-]c1ccc2ccccc2c1/C=N/NC(=S)N/N=C/c1c(O)ccc2ccccc21 ZINC000001682160 569032025 /nfs/dbraw/zinc/03/20/25/569032025.db2.gz VEMDZVIIABTOEZ-GUJRAXHGSA-N -1 3 414.490 4.236 50 30 HIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1 ZINC000006780857 569120408 /nfs/dbraw/zinc/12/04/08/569120408.db2.gz QTTDZEYRRLKHLY-QFIPXVFZSA-N -1 3 412.445 4.429 50 30 HIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000016973095 569269587 /nfs/dbraw/zinc/26/95/87/569269587.db2.gz KORSRGSVPLWDNL-FQEVSTJZSA-N -1 3 415.405 4.081 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008566547 571082094 /nfs/dbraw/zinc/08/20/94/571082094.db2.gz QWWMHXGQMRSADX-FQEVSTJZSA-N -1 3 404.422 4.083 50 30 HIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@H]2c2ccccc2)s1 ZINC000000702444 557062436 /nfs/dbraw/zinc/06/24/36/557062436.db2.gz QSSHWUMBRYWKID-GOSISDBHSA-N -1 3 405.479 4.246 50 30 HIEAHM CCOc1cc(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1[O-] ZINC000000888112 557111693 /nfs/dbraw/zinc/11/16/93/557111693.db2.gz DSAPWCPUEHBJJY-FYJGNVAPSA-N -1 3 405.292 4.141 50 30 HIEAHM COc1ccccc1C(=O)NC([N-]c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000004343688 557544294 /nfs/dbraw/zinc/54/42/94/557544294.db2.gz IZNBNNQHEVGAHF-UHFFFAOYSA-N -1 3 410.289 4.497 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1 ZINC000005446105 557654383 /nfs/dbraw/zinc/65/43/83/557654383.db2.gz SXBYEFAMXCFKMV-QFIPXVFZSA-N -1 3 415.445 4.492 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000005446105 557654385 /nfs/dbraw/zinc/65/43/85/557654385.db2.gz SXBYEFAMXCFKMV-QFIPXVFZSA-N -1 3 415.445 4.492 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC(C)CC3)C2=O)cc1OC ZINC000013653617 558850926 /nfs/dbraw/zinc/85/09/26/558850926.db2.gz HUCXPTHXJYNIBP-XKZIYDEJSA-N -1 3 409.482 4.258 50 30 HIEAHM O=S(=O)([N-]Cc1ccc(F)cc1)c1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000071415920 558897730 /nfs/dbraw/zinc/89/77/30/558897730.db2.gz ZAYUMAOUIJPPMJ-UHFFFAOYSA-N -1 3 401.303 4.342 50 30 HIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc(Cl)ccc1O ZINC000018195869 560782456 /nfs/dbraw/zinc/78/24/56/560782456.db2.gz SJBJUHKQTOIASJ-GOSISDBHSA-N -1 3 407.857 4.089 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccs2)cc1OC ZINC000018197301 560782811 /nfs/dbraw/zinc/78/28/11/560782811.db2.gz ZHOZOQWYAGXZRX-BUXKBTBVSA-N -1 3 423.494 4.152 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2cccs2)cc1OC ZINC000018197301 560782813 /nfs/dbraw/zinc/78/28/13/560782813.db2.gz ZHOZOQWYAGXZRX-BUXKBTBVSA-N -1 3 423.494 4.152 50 30 HIEAHM Cc1ccc2c(c1)c(=O)[nH]c1c(-c3nc(-c4ccc(Cl)cc4)cs3)c([O-])cn12 ZINC000102135460 560808029 /nfs/dbraw/zinc/80/80/29/560808029.db2.gz DGMUYWLWABPNCP-UHFFFAOYSA-N -1 3 407.882 4.273 50 30 HIEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102771423 560825274 /nfs/dbraw/zinc/82/52/74/560825274.db2.gz ZHYAMNDNASALDO-LBHAWFSUSA-N -1 3 418.474 4.093 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(OC)c2)cc1 ZINC000102801401 560828598 /nfs/dbraw/zinc/82/85/98/560828598.db2.gz GVADVLMCLVJTDA-HOGKFDNTSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(OC)c2)cc1 ZINC000102801401 560828600 /nfs/dbraw/zinc/82/86/00/560828600.db2.gz GVADVLMCLVJTDA-HOGKFDNTSA-N -1 3 415.445 4.330 50 30 HIEAHM O=c1c(C=NCc2ccncc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000104296176 560850262 /nfs/dbraw/zinc/85/02/62/560850262.db2.gz SVJAZSYQTKXLEZ-AUEPDCJTSA-N -1 3 403.389 4.221 50 30 HIEAHM O=c1c(C=NCc2ccccc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000136862187 560860412 /nfs/dbraw/zinc/86/04/12/560860412.db2.gz KJYUSZSMOHAISM-FOKLQQMPSA-N -1 3 402.401 4.413 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cccc(F)c3F)C2)cc1 ZINC000012321595 568471023 /nfs/dbraw/zinc/47/10/23/568471023.db2.gz WYTHGOMKZLPFOR-ODXCJYRJSA-N -1 3 424.407 4.336 50 30 HIEAHM O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@H](c3cccc(O)c3)C12 ZINC000012408476 568712285 /nfs/dbraw/zinc/71/22/85/568712285.db2.gz HXCJKMHYFJPUII-BFUOFWGJSA-N -1 3 408.845 4.408 50 30 HIEAHM COc1cc(/C=C\C(=O)c2cccc(N3CCOC3=O)c2)c(Br)cc1[O-] ZINC000096298115 568722723 /nfs/dbraw/zinc/72/27/23/568722723.db2.gz OVILUROYSWXSHX-WAYWQWQTSA-N -1 3 418.243 4.016 50 30 HIEAHM Cc1c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cccc1[N+](=O)[O-] ZINC000002881788 568814273 /nfs/dbraw/zinc/81/42/73/568814273.db2.gz RAYXPMZXJBQHHE-SNVBAGLBSA-N -1 3 414.512 4.088 50 30 HIEAHM C[N-]S(=O)(=O)c1cc(NC(=O)c2ccccc2Oc2ccccc2)ccc1F ZINC000328592536 569415392 /nfs/dbraw/zinc/41/53/92/569415392.db2.gz PXZCFRRGJKSSHY-UHFFFAOYSA-N -1 3 400.431 4.162 50 30 HIEAHM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2OCC(C)(C)C1=O ZINC000009166945 571232934 /nfs/dbraw/zinc/23/29/34/571232934.db2.gz HBRXBPPEPJPEET-UHFFFAOYSA-N -1 3 414.527 4.042 50 30 HIEAHM Cc1ccccc1/C=C\C(=O)c1cc(Br)cc(Br)c([O-])c1=O ZINC000035078001 525039357 /nfs/dbraw/zinc/03/93/57/525039357.db2.gz IAKJUULSBLYLQT-SREVYHEPSA-N -1 3 424.088 4.482 50 30 HIEAHM O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)N1CCCCC1 ZINC000000672186 557050083 /nfs/dbraw/zinc/05/00/83/557050083.db2.gz ZOQWQEXFRVBSMB-DEDYPNTBSA-N -1 3 423.332 4.080 50 30 HIEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001219739 557248238 /nfs/dbraw/zinc/24/82/38/557248238.db2.gz ILOJOZRNGPJRRN-MRXNPFEDSA-N -1 3 406.316 4.103 50 30 HIEAHM C[C@@H](Sc1nnc([N-]c2ccccc2F)s1)C(=O)NC1(C#N)CCCCC1 ZINC000013017710 558504252 /nfs/dbraw/zinc/50/42/52/558504252.db2.gz LQJFDVPFFAYMKK-GFCCVEGCSA-N -1 3 405.524 4.244 50 30 HIEAHM COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)cc1 ZINC000013653580 558850904 /nfs/dbraw/zinc/85/09/04/558850904.db2.gz YYGORXICUBVULP-OFNOZLENSA-N -1 3 407.466 4.027 50 30 HIEAHM COC(=O)[C@H](/N=C/c1ccc(Br)cc1[O-])C12CC3CC(CC(C3)C1)C2 ZINC000005125438 559248202 /nfs/dbraw/zinc/24/82/02/559248202.db2.gz MEZFDHCMRLSACB-OOMMJIIESA-N -1 3 406.320 4.332 50 30 HIEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC ZINC000018196486 560782567 /nfs/dbraw/zinc/78/25/67/560782567.db2.gz CBVRYVMPFJTPFE-SGTLLEGYSA-N -1 3 423.494 4.152 50 30 HIEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC ZINC000018196486 560782569 /nfs/dbraw/zinc/78/25/69/560782569.db2.gz CBVRYVMPFJTPFE-SGTLLEGYSA-N -1 3 423.494 4.152 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccccc3OC)C2)cc1 ZINC000012407968 568711874 /nfs/dbraw/zinc/71/18/74/568711874.db2.gz KUIQYYNVZGPOTD-LHSJRXKWSA-N -1 3 418.453 4.066 50 30 HIEAHM O=C1C[C@@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@H](c3cccc(O)c3)C12 ZINC000012408474 568712378 /nfs/dbraw/zinc/71/23/78/568712378.db2.gz HXCJKMHYFJPUII-ORAYPTAESA-N -1 3 408.845 4.408 50 30 HIEAHM CCOc1cc(/C=N/S(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1[O-] ZINC000000952560 568757396 /nfs/dbraw/zinc/75/73/96/568757396.db2.gz JXQYXODOJVQMLN-GIJQJNRQSA-N -1 3 418.696 4.015 50 30 HIEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(C)c(Br)c2)[C@H]1c1cccc(F)c1 ZINC000000973926 568759307 /nfs/dbraw/zinc/75/93/07/568759307.db2.gz XVVHGBGDDFHTDB-KRWDZBQOSA-N -1 3 404.235 4.386 50 30 HIEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(C)c(Br)c2)[C@H]1c1cccc(F)c1 ZINC000000973926 568759308 /nfs/dbraw/zinc/75/93/08/568759308.db2.gz XVVHGBGDDFHTDB-KRWDZBQOSA-N -1 3 404.235 4.386 50 30 HIEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(C)c(Br)c2)[C@@H]1c1cccc(F)c1 ZINC000000973927 568759359 /nfs/dbraw/zinc/75/93/59/568759359.db2.gz XVVHGBGDDFHTDB-QGZVFWFLSA-N -1 3 404.235 4.386 50 30 HIEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(C)c(Br)c2)[C@@H]1c1cccc(F)c1 ZINC000000973927 568759360 /nfs/dbraw/zinc/75/93/60/568759360.db2.gz XVVHGBGDDFHTDB-QGZVFWFLSA-N -1 3 404.235 4.386 50 30 HIEAHM COc1ccc(OC)c(/C=N/c2c(-c3ccc([O-])c(OC)c3)nc3ccccn32)c1 ZINC000015961115 569024750 /nfs/dbraw/zinc/02/47/50/569024750.db2.gz JZEOFHUUMSAGFZ-ZVHZXABRSA-N -1 3 403.438 4.483 50 30 HIEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000006412944 569046938 /nfs/dbraw/zinc/04/69/38/569046938.db2.gz BAYWHAMXOQLZIJ-NRFANRHFSA-N -1 3 416.433 4.331 50 30 HIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(Cl)ccc1N1CCCCC1 ZINC000014633641 569261085 /nfs/dbraw/zinc/26/10/85/569261085.db2.gz CHVNDISXTHLNMX-UHFFFAOYSA-N -1 3 412.921 4.078 50 30 HIEAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C=NNc2nc3ccccc3n2C)cc1 ZINC000067317186 571076329 /nfs/dbraw/zinc/07/63/29/571076329.db2.gz YRTASHNVVQDUTR-HZHRSRAPSA-N -1 3 419.510 4.129 50 30 HIEAHM Cc1nc(C)c(C(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccs2)c(=O)[n-]1 ZINC000096991431 852568833 /nfs/dbraw/zinc/56/88/33/852568833.db2.gz SOTXJNFYAYNCQC-KHPPLWFESA-N -1 3 416.506 4.256 50 30 HIEAHM C=C[C@](C)(O)CN(CCC)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[n-]1 ZINC000036206473 519305202 /nfs/dbraw/zinc/30/52/02/519305202.db2.gz SCQLSHLABFTSHY-QHCPKHFHSA-N -1 3 411.571 4.417 50 30 HIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C)o2)cc1F ZINC000026459089 523564297 /nfs/dbraw/zinc/56/42/97/523564297.db2.gz NVHKHLCGCCCUEJ-LJQANCHMSA-N -1 3 411.385 4.107 50 30 HIEAHM O=C1[N-]/C(=N/N=C/c2ccccc2Cl)S[C@@H]1Cc1ccc(Br)cc1 ZINC000001221162 557248346 /nfs/dbraw/zinc/24/83/46/557248346.db2.gz MUGGNJUNZACNOB-IXJMWADBSA-N -1 3 422.735 4.267 50 30 HIEAHM O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000009014998 557819422 /nfs/dbraw/zinc/81/94/22/557819422.db2.gz ARMYTVPRTHJAQN-FQEVSTJZSA-N -1 3 400.390 4.378 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000009109963 557823977 /nfs/dbraw/zinc/82/39/77/557823977.db2.gz XPCONGHRZRRYIA-HXUWFJFHSA-N -1 3 400.390 4.378 50 30 HIEAHM O=C([O-])C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1 ZINC000100970611 559142383 /nfs/dbraw/zinc/14/23/83/559142383.db2.gz DGJZJCIAWLMRBY-ZHZULCJRSA-N -1 3 413.901 4.261 50 30 in-vitro HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000100331837 559195441 /nfs/dbraw/zinc/19/54/41/559195441.db2.gz OVYZTXLUOHRVAB-MOBKVPTQSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)c(OC)c1 ZINC000100331837 559195442 /nfs/dbraw/zinc/19/54/42/559195442.db2.gz OVYZTXLUOHRVAB-MOBKVPTQSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000100344535 559195819 /nfs/dbraw/zinc/19/58/19/559195819.db2.gz VDAQHGQZVJLSQK-JBCNATCCSA-N -1 3 403.409 4.461 50 30 HIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000005458259 560591659 /nfs/dbraw/zinc/59/16/59/560591659.db2.gz AGRNIVVLHVMIHH-JOCHJYFZSA-N -1 3 412.445 4.428 50 30 HIEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000005458259 560591660 /nfs/dbraw/zinc/59/16/60/560591660.db2.gz AGRNIVVLHVMIHH-JOCHJYFZSA-N -1 3 412.445 4.428 50 30 HIEAHM C[C@@H]1c2c([n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018197835 560783409 /nfs/dbraw/zinc/78/34/09/560783409.db2.gz BNVQDUVKZOFSMG-RYUDHWBXSA-N -1 3 422.466 4.065 50 30 HIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1 ZINC000101287974 560790752 /nfs/dbraw/zinc/79/07/52/560790752.db2.gz UGGBQAUWDUCAJN-HOGKFDNTSA-N -1 3 412.445 4.273 50 30 HIEAHM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1 ZINC000102369064 560809884 /nfs/dbraw/zinc/80/98/84/560809884.db2.gz OABYCPRRADKUEJ-HOGKFDNTSA-N -1 3 414.461 4.495 50 30 HIEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 ZINC000102713633 560823141 /nfs/dbraw/zinc/82/31/41/560823141.db2.gz RKCJGWAHAUYWTL-MRJHHRETSA-N -1 3 418.449 4.398 50 30 HIEAHM Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C#N)cc2)c(C)c1 ZINC000102768207 560825132 /nfs/dbraw/zinc/82/51/32/560825132.db2.gz HPYXJYJECHFNPV-TZRRMPRUSA-N -1 3 423.472 4.226 50 30 HIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000102869122 560832734 /nfs/dbraw/zinc/83/27/34/560832734.db2.gz RLSQGEHVIBRCTE-GHNGSUTGSA-N -1 3 405.479 4.090 50 30 HIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000104146405 560848946 /nfs/dbraw/zinc/84/89/46/560848946.db2.gz WFYCZGRAEONMMF-JBCNATCCSA-N -1 3 403.409 4.461 50 30 HIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)c(OC)c1 ZINC000012322908 568471120 /nfs/dbraw/zinc/47/11/20/568471120.db2.gz MIPUWJARNBMVMA-WYRIXSBYSA-N -1 3 424.482 4.128 50 30 HIEAHM COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000012347078 568494763 /nfs/dbraw/zinc/49/47/63/568494763.db2.gz GKNZVXCORQLCSD-HXUWFJFHSA-N -1 3 417.465 4.267 50 30 HIEAHM COc1cc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000012347078 568494764 /nfs/dbraw/zinc/49/47/64/568494764.db2.gz GKNZVXCORQLCSD-HXUWFJFHSA-N -1 3 417.465 4.267 50 30 HIEAHM CCOc1cc(Cl)cc(/C=N/c2ccc(N3CCN(C(=O)CC)CC3)cc2)c1[O-] ZINC000004121386 568944958 /nfs/dbraw/zinc/94/49/58/568944958.db2.gz DWJGTQNOXVWOKB-BUVRLJJBSA-N -1 3 415.921 4.254 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000006691007 569091407 /nfs/dbraw/zinc/09/14/07/569091407.db2.gz LTCVLKYFDVHJDL-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(OC)cc2)cc1 ZINC000006691007 569091408 /nfs/dbraw/zinc/09/14/08/569091408.db2.gz LTCVLKYFDVHJDL-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000006813181 569136705 /nfs/dbraw/zinc/13/67/05/569136705.db2.gz GZPRBWDBISTOCD-OAQYLSRUSA-N -1 3 400.434 4.182 50 30 HIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000006813181 569136706 /nfs/dbraw/zinc/13/67/06/569136706.db2.gz GZPRBWDBISTOCD-OAQYLSRUSA-N -1 3 400.434 4.182 50 30 HIEAHM [O-]c1ccc(Cl)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000252603254 569297154 /nfs/dbraw/zinc/29/71/54/569297154.db2.gz FPKOSPVYMHLRBZ-UHFFFAOYSA-N -1 3 423.908 4.411 50 30 HIEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3)ccc2O1 ZINC000009243340 571240891 /nfs/dbraw/zinc/24/08/91/571240891.db2.gz XSFLCXHKGRARPM-BFUOFWGJSA-N -1 3 418.474 4.249 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCCC3)C2=O)c(OC)c1 ZINC000020646869 523423337 /nfs/dbraw/zinc/42/33/37/523423337.db2.gz PKZLXOYFQNAHNY-XKZIYDEJSA-N -1 3 409.482 4.402 50 30 HIEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)c1 ZINC000005490708 557657266 /nfs/dbraw/zinc/65/72/66/557657266.db2.gz ZRHWQUGCKFXRCV-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)c1 ZINC000005490708 557657269 /nfs/dbraw/zinc/65/72/69/557657269.db2.gz ZRHWQUGCKFXRCV-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009244009 557832424 /nfs/dbraw/zinc/83/24/24/557832424.db2.gz IGYJZJDFYWTTTN-OAQYLSRUSA-N -1 3 418.449 4.473 50 30 HIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000018067012 558830430 /nfs/dbraw/zinc/83/04/30/558830430.db2.gz FNGXVYVKINJBNE-OAQYLSRUSA-N -1 3 400.434 4.263 50 30 HIEAHM COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)c1 ZINC000013653805 558850846 /nfs/dbraw/zinc/85/08/46/558850846.db2.gz MOACJKZREYOZJW-PXNCGERRSA-N -1 3 409.482 4.400 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)cc1OC ZINC000013653803 558850980 /nfs/dbraw/zinc/85/09/80/558850980.db2.gz HDXWJGFKVFUHGT-QZDMBBGESA-N -1 3 409.482 4.258 50 30 HIEAHM O=C1[N-]/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1cccc(Cl)c1Cl ZINC000011565508 559110599 /nfs/dbraw/zinc/11/05/99/559110599.db2.gz ZHJCZYGSWJMJML-UMXKZIAQSA-N -1 3 423.281 4.066 50 30 HIEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000100297615 559193184 /nfs/dbraw/zinc/19/31/84/559193184.db2.gz XXSSADKIMXVYAN-JBCNATCCSA-N -1 3 401.418 4.027 50 30 HIEAHM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)ccc1O ZINC000100297615 559193186 /nfs/dbraw/zinc/19/31/86/559193186.db2.gz XXSSADKIMXVYAN-JBCNATCCSA-N -1 3 401.418 4.027 50 30 HIEAHM N#Cc1c([N-]C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc2c1CCCC2 ZINC000011915984 559267225 /nfs/dbraw/zinc/26/72/25/559267225.db2.gz YPWMLXIZQGMFRY-UHFFFAOYSA-N -1 3 407.451 4.177 50 30 HIEAHM C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1[O-] ZINC000002857090 568508852 /nfs/dbraw/zinc/50/88/52/568508852.db2.gz PCJGQOYFTYSCGZ-UHFFFAOYSA-N -1 3 400.891 4.221 50 30 HIEAHM O=C1C[C@@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@@H](c3ccc(O)cc3)C12 ZINC000012391688 568696082 /nfs/dbraw/zinc/69/60/82/568696082.db2.gz ABXOXHZYVKDATD-DJJJIMSYSA-N -1 3 408.845 4.408 50 30 HIEAHM COc1cccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(C)c(Br)c2)c1 ZINC000000973924 568759326 /nfs/dbraw/zinc/75/93/26/568759326.db2.gz VDMDBLGRFQCHFD-SFHVURJKSA-N -1 3 416.271 4.255 50 30 HIEAHM COc1cccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(C)c(Br)c2)c1 ZINC000000973924 568759328 /nfs/dbraw/zinc/75/93/28/568759328.db2.gz VDMDBLGRFQCHFD-SFHVURJKSA-N -1 3 416.271 4.255 50 30 HIEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)c1 ZINC000019138439 568852574 /nfs/dbraw/zinc/85/25/74/568852574.db2.gz FSMZMGBNUCMYTL-OAQYLSRUSA-N -1 3 400.434 4.182 50 30 HIEAHM COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cccnc2)c1 ZINC000019138439 568852575 /nfs/dbraw/zinc/85/25/75/568852575.db2.gz FSMZMGBNUCMYTL-OAQYLSRUSA-N -1 3 400.434 4.182 50 30 HIEAHM CCOc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)c1[O-] ZINC000004150647 568946970 /nfs/dbraw/zinc/94/69/70/568946970.db2.gz GAYJSFYTBGKJJI-ZVBGSRNCSA-N -1 3 420.332 4.225 50 30 HIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)cc2)sc1C ZINC000004310834 568960871 /nfs/dbraw/zinc/96/08/71/568960871.db2.gz SWFYOFZOSFUMGQ-SFHVURJKSA-N -1 3 406.463 4.248 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000006382597 569024412 /nfs/dbraw/zinc/02/44/12/569024412.db2.gz FYTLKZOOHNWGGB-FQEVSTJZSA-N -1 3 404.422 4.083 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1C ZINC000013003337 569291747 /nfs/dbraw/zinc/29/17/47/569291747.db2.gz NUGPSHVLWPLARJ-HXUWFJFHSA-N -1 3 404.422 4.083 50 30 HIEAHM CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(Cl)ccc3[O-])C(=O)N2C)cc1 ZINC000252623220 569308330 /nfs/dbraw/zinc/30/83/30/569308330.db2.gz OMQLUFGBABSZOX-BNCGLULESA-N -1 3 416.886 4.456 50 30 HIEAHM O=C([N-]C(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)NCc1ccco1 ZINC000002288721 569364701 /nfs/dbraw/zinc/36/47/01/569364701.db2.gz RSXJMQHDMINYSZ-UHFFFAOYSA-N -1 3 400.250 4.118 50 30 HIEAHM CCOc1cc(/C=C/C(=O)c2cn(-c3ccccc3)nn2)cc(Br)c1[O-] ZINC000095412797 852546287 /nfs/dbraw/zinc/54/62/87/852546287.db2.gz BDYIHTWBEGJVDN-CMDGGOBGSA-N -1 3 414.259 4.030 50 30 HIEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020647127 520742242 /nfs/dbraw/zinc/74/22/42/520742242.db2.gz QQVUQYJDNJZNEV-SSDVNMTOSA-N -1 3 406.482 4.351 50 30 HIEAHM CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccc(C)cc3[O-])S2)cc1 ZINC000036257701 521123989 /nfs/dbraw/zinc/12/39/89/521123989.db2.gz LNQJRHQJIVUAGC-LDADJPATSA-N -1 3 411.479 4.253 50 30 HIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)c1OC ZINC000020611222 525768117 /nfs/dbraw/zinc/76/81/17/525768117.db2.gz JSRUEBJBIBOHNI-MNAFEPAFSA-N -1 3 409.482 4.400 50 30 HIEAHM COc1c([O-])ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c1[N+](=O)[O-] ZINC000001136482 557201380 /nfs/dbraw/zinc/20/13/80/557201380.db2.gz YRQIWFGKTZYKPG-UNQHAAFXSA-N -1 3 419.846 4.196 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009013791 557819432 /nfs/dbraw/zinc/81/94/32/557819432.db2.gz RVXOMPOZQSKCQA-FQEVSTJZSA-N -1 3 400.390 4.378 50 30 HIEAHM CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000013756842 558590527 /nfs/dbraw/zinc/59/05/27/558590527.db2.gz NDORJQUIRKBZGJ-GKXUUXLPSA-N -1 3 424.567 4.332 50 30 HIEAHM COc1c([O-])ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c1[N+](=O)[O-] ZINC000015016470 558702329 /nfs/dbraw/zinc/70/23/29/558702329.db2.gz YRQIWFGKTZYKPG-XNSDCXBGSA-N -1 3 419.846 4.196 50 30 HIEAHM COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)cc1 ZINC000013653822 558851138 /nfs/dbraw/zinc/85/11/38/558851138.db2.gz GGSMOFWEZDPHKD-PJMHOZITSA-N -1 3 407.466 4.169 50 30 HIEAHM CC(=O)Nc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000096318697 559109955 /nfs/dbraw/zinc/10/99/55/559109955.db2.gz XVKHRMMXLDJBJQ-HXUWFJFHSA-N -1 3 414.465 4.101 50 30 HIEAHM O=c1[n-][nH]c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196412 560782579 /nfs/dbraw/zinc/78/25/79/560782579.db2.gz OFQXZFCOZDAGLV-ZBEGNZNMSA-N -1 3 408.439 4.043 50 30 HIEAHM CCCCCCCNC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(C)cc1)c1ccco1 ZINC000101669044 560798236 /nfs/dbraw/zinc/79/82/36/560798236.db2.gz WVIGXGAPCQSKOO-IBGZPJMESA-N -1 3 406.548 4.084 50 30 HIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102798396 560828069 /nfs/dbraw/zinc/82/80/69/560828069.db2.gz YTDIRSGMZJSZAA-WOOAAIBNSA-N -1 3 420.490 4.477 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(OC)c2)cc1 ZINC000102801404 560828607 /nfs/dbraw/zinc/82/86/07/560828607.db2.gz GVADVLMCLVJTDA-MOBKVPTQSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(OC)c2)cc1 ZINC000102801404 560828608 /nfs/dbraw/zinc/82/86/08/560828608.db2.gz GVADVLMCLVJTDA-MOBKVPTQSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000012391085 568695570 /nfs/dbraw/zinc/69/55/70/568695570.db2.gz IALFTBQCBIGBPX-VBKZILBWSA-N -1 3 406.417 4.197 50 30 HIEAHM COc1cc(OC)cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c1 ZINC000012408548 568712243 /nfs/dbraw/zinc/71/22/43/568712243.db2.gz WYJVGZPFKSOWPD-WLRWDXFRSA-N -1 3 424.482 4.128 50 30 HIEAHM [O-]c1ccc(Br)cc1/C=N/c1cc2c(cc1Br)OCCO2 ZINC000001230556 568877766 /nfs/dbraw/zinc/87/77/66/568877766.db2.gz GWSRNBUEDKRLBB-QGMBQPNBSA-N -1 3 413.065 4.439 50 30 HIEAHM COc1cc(/C=C/C(=O)c2cccc(N3CCOC3=O)c2)c(Br)cc1[O-] ZINC000063556703 568986141 /nfs/dbraw/zinc/98/61/41/568986141.db2.gz OVILUROYSWXSHX-AATRIKPKSA-N -1 3 418.243 4.016 50 30 HIEAHM COCCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000005045123 569071609 /nfs/dbraw/zinc/07/16/09/569071609.db2.gz KJCPEZPYBWRIRQ-MRXNPFEDSA-N -1 3 410.253 4.201 50 30 HIEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1ccc(Br)cc1 ZINC000002230941 569319725 /nfs/dbraw/zinc/31/97/25/569319725.db2.gz MMDMYZWOYIIQKP-WQRHYEAKSA-N -1 3 400.272 4.367 50 30 HIEAHM Cc1cc(C)nc(N=C([N-]C(=O)COc2ccc(Cl)cc2)Nc2ccccc2)n1 ZINC000002286737 569364629 /nfs/dbraw/zinc/36/46/29/569364629.db2.gz PCROIZZZWCONHR-UHFFFAOYSA-N -1 3 409.877 4.042 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1C ZINC000008996745 571208912 /nfs/dbraw/zinc/20/89/12/571208912.db2.gz NUGPSHVLWPLARJ-FQEVSTJZSA-N -1 3 404.422 4.083 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009763862 571284791 /nfs/dbraw/zinc/28/47/91/571284791.db2.gz UWESTBUBLNQXKA-SFHVURJKSA-N -1 3 406.463 4.243 50 30 HIEAHM CCOC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036257791 520534003 /nfs/dbraw/zinc/53/40/03/520534003.db2.gz JYEFZEVCILWFMU-LICLKQGHSA-N -1 3 415.442 4.084 50 30 HIEAHM COc1cc(/C=C2\Sc3ccccc3C2=O)cc(I)c1[O-] ZINC000012418351 521976290 /nfs/dbraw/zinc/97/62/90/521976290.db2.gz QBMFHEYOBSFVCN-ZSOIEALJSA-N -1 3 410.232 4.335 50 30 HIEAHM COc1cc(OC)cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccccc4)CC(=O)C32)c1 ZINC000040267429 522887428 /nfs/dbraw/zinc/88/74/28/522887428.db2.gz RPLPAYNXLYNSPB-LHSJRXKWSA-N -1 3 418.453 4.066 50 30 HIEAHM O=C(/C=C\c1ccccc1Br)c1cc(Br)ccc(=O)c1[O-] ZINC000097474827 527658271 /nfs/dbraw/zinc/65/82/71/527658271.db2.gz LEAQETLBYZMXHP-ALCCZGGFSA-N -1 3 410.061 4.174 50 30 HIEAHM CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[N-]C2(C(F)(F)F)C(F)(F)F ZINC000001126189 557195563 /nfs/dbraw/zinc/19/55/63/557195563.db2.gz GSNIWPHMLYMKEA-UHFFFAOYSA-N -1 3 421.341 4.113 50 30 HIEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c1 ZINC000005490685 557657331 /nfs/dbraw/zinc/65/73/31/557657331.db2.gz ZRHWQUGCKFXRCV-OAQYLSRUSA-N -1 3 400.434 4.182 50 30 HIEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c1 ZINC000005490685 557657334 /nfs/dbraw/zinc/65/73/34/557657334.db2.gz ZRHWQUGCKFXRCV-OAQYLSRUSA-N -1 3 400.434 4.182 50 30 HIEAHM CCOc1c([O-])ccc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)c1[N+](=O)[O-] ZINC000015015810 558701855 /nfs/dbraw/zinc/70/18/55/558701855.db2.gz UMZMBWDABHGLBZ-ZSOIEALJSA-N -1 3 419.846 4.244 50 30 HIEAHM Cc1ccc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[n-]2)cc1 ZINC000018163424 558832425 /nfs/dbraw/zinc/83/24/25/558832425.db2.gz DNQBBFZKWCDKDV-UHFFFAOYSA-N -1 3 422.539 4.451 50 30 HIEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000013656323 558851316 /nfs/dbraw/zinc/85/13/16/558851316.db2.gz VHGUOBXGEJOKOW-OCKHKDLRSA-N -1 3 413.857 4.124 50 30 HIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(O)cc1 ZINC000018195558 560782332 /nfs/dbraw/zinc/78/23/32/560782332.db2.gz JNGQERISJVTOGW-IBGZPJMESA-N -1 3 401.466 4.072 50 30 HIEAHM O=c1[n-][nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196414 560782575 /nfs/dbraw/zinc/78/25/75/560782575.db2.gz ZMBUTDGWRHUHIM-QFYYESIMSA-N -1 3 408.439 4.043 50 30 HIEAHM CCCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102700705 560820143 /nfs/dbraw/zinc/82/01/43/560820143.db2.gz GXTXOFZTLRSQPY-MRJHHRETSA-N -1 3 418.449 4.398 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000102804875 560826946 /nfs/dbraw/zinc/82/69/46/560826946.db2.gz VXTZORNVMFNAQG-JBCNATCCSA-N -1 3 418.449 4.235 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102878927 560833557 /nfs/dbraw/zinc/83/35/57/560833557.db2.gz YPSKDGKJARINJQ-LFVOPCPISA-N -1 3 420.490 4.395 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102928895 560834681 /nfs/dbraw/zinc/83/46/81/560834681.db2.gz QWIYDMQGHKVWSF-JBCNATCCSA-N -1 3 400.434 4.025 50 30 HIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102928895 560834682 /nfs/dbraw/zinc/83/46/82/560834682.db2.gz QWIYDMQGHKVWSF-JBCNATCCSA-N -1 3 400.434 4.025 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000104140789 560848831 /nfs/dbraw/zinc/84/88/31/560848831.db2.gz RPXIIBIBFKRSMH-MRJHHRETSA-N -1 3 400.434 4.025 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000104140789 560848832 /nfs/dbraw/zinc/84/88/32/560848832.db2.gz RPXIIBIBFKRSMH-MRJHHRETSA-N -1 3 400.434 4.025 50 30 HIEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000012347108 568494678 /nfs/dbraw/zinc/49/46/78/568494678.db2.gz LVXQFWIGKUUWOF-FQEVSTJZSA-N -1 3 417.465 4.267 50 30 HIEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000012347108 568494679 /nfs/dbraw/zinc/49/46/79/568494679.db2.gz LVXQFWIGKUUWOF-FQEVSTJZSA-N -1 3 417.465 4.267 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccccc3F)C2)cc1 ZINC000012389375 568691136 /nfs/dbraw/zinc/69/11/36/568691136.db2.gz JSILQWHOQBESMV-ZUOKHONESA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(F)cc3)C2)cc1 ZINC000012391088 568695607 /nfs/dbraw/zinc/69/56/07/568695607.db2.gz IALFTBQCBIGBPX-VLIAUNLRSA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cccc(OC)c3)C2)cc1 ZINC000012408423 568712432 /nfs/dbraw/zinc/71/24/32/568712432.db2.gz GKFMTDLMGJYULE-QVKFZJNVSA-N -1 3 418.453 4.066 50 30 HIEAHM O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1[O-] ZINC000000903837 568749637 /nfs/dbraw/zinc/74/96/37/568749637.db2.gz KMDVSDLMXRRNEW-KOEQRZSOSA-N -1 3 416.481 4.373 50 30 HIEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000006622003 569074934 /nfs/dbraw/zinc/07/49/34/569074934.db2.gz UYZOJXOLJZXZTI-FQEVSTJZSA-N -1 3 404.422 4.083 50 30 HIEAHM CCCC(C#N)(CCC)[N-]S(=O)(=O)c1cc(Cl)c(OC)cc1Br ZINC000089949499 569269792 /nfs/dbraw/zinc/26/97/92/569269792.db2.gz RMCPDIITGOZJHH-UHFFFAOYSA-N -1 3 423.760 4.252 50 30 HIEAHM COC(=O)c1sc([N-]C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C ZINC000002218573 569299924 /nfs/dbraw/zinc/29/99/24/569299924.db2.gz JCIUNYKFCYFFQV-UHFFFAOYSA-N -1 3 411.395 4.135 50 30 HIEAHM C[C@@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)ccc2O1 ZINC000009243342 571240896 /nfs/dbraw/zinc/24/08/96/571240896.db2.gz XSFLCXHKGRARPM-YJYMSZOUSA-N -1 3 418.474 4.249 50 30 HIEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000009432047 571258460 /nfs/dbraw/zinc/25/84/60/571258460.db2.gz AEYGVHLAXGJCJP-IBGZPJMESA-N -1 3 422.368 4.105 50 30 HIEAHM Cn1c2ccccc2nc1C(C#N)=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000005072489 845080304 /nfs/dbraw/zinc/08/03/04/845080304.db2.gz WLMYIFJNAZFHOH-KYVIQDPYSA-N -1 3 414.490 4.059 50 30 HIEAHM Cn1c2ccccc2nc1C(C#N)=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000103885194 852668390 /nfs/dbraw/zinc/66/83/90/852668390.db2.gz WLMYIFJNAZFHOH-HMWBEYIWSA-N -1 3 414.490 4.059 50 30 HIEAHM CCOC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036257781 520533128 /nfs/dbraw/zinc/53/31/28/520533128.db2.gz AFVWRQUSLKGJOJ-LICLKQGHSA-N -1 3 415.442 4.084 50 30 HIEAHM CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036258071 520541556 /nfs/dbraw/zinc/54/15/56/520541556.db2.gz YKOZNKUQQARVCL-LDADJPATSA-N -1 3 411.479 4.253 50 30 HIEAHM COc1cc(OC)cc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccccc4)CC(=O)C32)c1 ZINC000040267430 522879821 /nfs/dbraw/zinc/87/98/21/522879821.db2.gz RPLPAYNXLYNSPB-QKKBWIMNSA-N -1 3 418.453 4.066 50 30 HIEAHM Cc1ccc(NC(=N)Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[n-]2)cc1C ZINC000001890730 557294350 /nfs/dbraw/zinc/29/43/50/557294350.db2.gz ZQNREZVADFWYSW-UHFFFAOYSA-N -1 3 413.934 4.391 50 30 HIEAHM Brc1ccc(C=NNc2nnc(SCCOc3ccccc3)[n-]2)cc1 ZINC000009695140 557848543 /nfs/dbraw/zinc/84/85/43/557848543.db2.gz PUBGQMGCVYCEEN-XDHOZWIPSA-N -1 3 418.320 4.184 50 30 HIEAHM Brc1ccc(C=[NH+][N-]c2nnc(SCCOc3ccccc3)[n-]2)cc1 ZINC000009695140 557848545 /nfs/dbraw/zinc/84/85/45/557848545.db2.gz PUBGQMGCVYCEEN-XDHOZWIPSA-N -1 3 418.320 4.184 50 30 HIEAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C ZINC000013952812 558985565 /nfs/dbraw/zinc/98/55/65/558985565.db2.gz UIQKWILIFQSLGE-UHFFFAOYSA-N -1 3 420.878 4.224 50 30 HIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(O)c1 ZINC000018197248 560782799 /nfs/dbraw/zinc/78/27/99/560782799.db2.gz CUNNRERFKDZVJT-LJQANCHMSA-N -1 3 401.466 4.072 50 30 HIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 ZINC000101287981 560790730 /nfs/dbraw/zinc/79/07/30/560790730.db2.gz VCGZSVOICKMWHP-MRJHHRETSA-N -1 3 416.433 4.174 50 30 HIEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102510505 560815106 /nfs/dbraw/zinc/81/51/06/560815106.db2.gz DQOGWNUYDDCLBS-MRJHHRETSA-N -1 3 402.450 4.480 50 30 HIEAHM CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102510505 560815108 /nfs/dbraw/zinc/81/51/08/560815108.db2.gz DQOGWNUYDDCLBS-MRJHHRETSA-N -1 3 402.450 4.480 50 30 HIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102703556 560820529 /nfs/dbraw/zinc/82/05/29/560820529.db2.gz MRAQSJXHTNDFBU-JBCNATCCSA-N -1 3 418.449 4.316 50 30 HIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000102869120 560832708 /nfs/dbraw/zinc/83/27/08/560832708.db2.gz RLSQGEHVIBRCTE-SELCWUDQSA-N -1 3 405.479 4.090 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102929095 560834706 /nfs/dbraw/zinc/83/47/06/560834706.db2.gz JRVIPCBISUAEOY-NHFXJNLRSA-N -1 3 400.390 4.221 50 30 HIEAHM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000104096816 560848094 /nfs/dbraw/zinc/84/80/94/560848094.db2.gz CGJMHGUAROYXKN-YDJIHCHBSA-N -1 3 418.380 4.360 50 30 HIEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)c1OC ZINC000012323404 568471430 /nfs/dbraw/zinc/47/14/30/568471430.db2.gz CPKRKWKPOREKEX-ZMZPIMSZSA-N -1 3 424.482 4.128 50 30 HIEAHM COc1cc(-c2nc3cc(C)ccn3c2N=Cc2ccc(O)c(OC)c2)ccc1[O-] ZINC000390827083 568591450 /nfs/dbraw/zinc/59/14/50/568591450.db2.gz TUVBXYRLCKZKSP-UHFFFAOYSA-N -1 3 403.438 4.489 50 30 HIEAHM C=CCn1c(SCC(=O)Nc2ccccc2[O-])nnc1-c1cc2ccccc2o1 ZINC000012851306 568997070 /nfs/dbraw/zinc/99/70/70/568997070.db2.gz MAZKHEOQZFXTHF-UHFFFAOYSA-N -1 3 406.467 4.314 50 30 HIEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000006412900 569046829 /nfs/dbraw/zinc/04/68/29/569046829.db2.gz BAYWHAMXOQLZIJ-OAQYLSRUSA-N -1 3 416.433 4.331 50 30 HIEAHM Cc1nc(C)c(C(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccs2)c(=O)[n-]1 ZINC000012791105 845890405 /nfs/dbraw/zinc/89/04/05/845890405.db2.gz SOTXJNFYAYNCQC-ZHACJKMWSA-N -1 3 416.506 4.256 50 30 HIEAHM COc1cccc(C=Nc2ccc(C)c(S(=O)(=O)[N-]c3ccccc3F)c2)c1O ZINC000254488556 854211920 /nfs/dbraw/zinc/21/19/20/854211920.db2.gz LHIWTPSIRAVAEV-UHFFFAOYSA-N -1 3 414.458 4.400 50 30 HIEAHM C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(OC)c([O-])c(OC)c3)c12 ZINC000009644039 519266013 /nfs/dbraw/zinc/26/60/13/519266013.db2.gz DBEXYJZJMJUGAE-ZHACJKMWSA-N -1 3 417.465 4.402 50 30 HIEAHM COc1cc(OC)cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccccc4)CC(=O)C32)c1 ZINC000040267431 522887107 /nfs/dbraw/zinc/88/71/07/522887107.db2.gz RPLPAYNXLYNSPB-SPLOXXLWSA-N -1 3 418.453 4.066 50 30 HIEAHM [O-]c1ccc(Br)cc1CN=Nc1ncnc2sc3c(c21)CCCC3 ZINC000004527970 557563916 /nfs/dbraw/zinc/56/39/16/557563916.db2.gz IVPIUFMCWAHSQR-ODCIPOBUSA-N -1 3 403.305 4.484 50 30 HIEAHM O=C(/C=C/c1ccccc1Br)c1cc(Br)ccc(=O)c1[O-] ZINC000004667469 557579076 /nfs/dbraw/zinc/57/90/76/557579076.db2.gz LEAQETLBYZMXHP-FNORWQNLSA-N -1 3 410.061 4.174 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009013792 557819446 /nfs/dbraw/zinc/81/94/46/557819446.db2.gz RVXOMPOZQSKCQA-HXUWFJFHSA-N -1 3 400.390 4.378 50 30 HIEAHM CC/C(=N/[N-]S(=O)(=O)c1cc(OC)ccc1OC)c1ccc([C@H](C)CC)cc1 ZINC000017082912 558815374 /nfs/dbraw/zinc/81/53/74/558815374.db2.gz UNMSFMDUYTVQNO-GTOLFZDISA-N -1 3 404.532 4.310 50 30 HIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000017147131 558824059 /nfs/dbraw/zinc/82/40/59/558824059.db2.gz CIXXBWPOZSPDMG-FQEVSTJZSA-N -1 3 415.405 4.081 50 30 HIEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000017147131 558824060 /nfs/dbraw/zinc/82/40/60/558824060.db2.gz CIXXBWPOZSPDMG-FQEVSTJZSA-N -1 3 415.405 4.081 50 30 HIEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccc(C)cc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000013570841 558844683 /nfs/dbraw/zinc/84/46/83/558844683.db2.gz HTTPHXPKRWGCPV-FQEVSTJZSA-N -1 3 404.422 4.083 50 30 HIEAHM COc1ccc(-c2cc(C(=O)[N-]c3sc4c(c3C#N)CCCC4)no2)cc1OC ZINC000004880934 559196539 /nfs/dbraw/zinc/19/65/39/559196539.db2.gz XVDUYOGBHGLPQF-UHFFFAOYSA-N -1 3 409.467 4.423 50 30 HIEAHM O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000100439721 559200715 /nfs/dbraw/zinc/20/07/15/559200715.db2.gz MEVCANHLQJVZSI-NHFXJNLRSA-N -1 3 400.390 4.221 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000100439809 559200865 /nfs/dbraw/zinc/20/08/65/559200865.db2.gz PEKIGJNGQCCZOM-YDJIHCHBSA-N -1 3 400.390 4.221 50 30 HIEAHM [O-]c1cc(O)ccc1/C=N/N=c1/scc(-c2cccc(O)c2)n1-c1ccccc1 ZINC000005242408 560549683 /nfs/dbraw/zinc/54/96/83/560549683.db2.gz HDZIZGATXXDGDE-BXBPIDJQSA-N -1 3 403.463 4.257 50 30 HIEAHM O=C1CCCC2=C1[C@H](c1ccccc1)c1c3nc(-c4ccccc4[O-])nn3cnc1O2 ZINC000005347411 560570638 /nfs/dbraw/zinc/57/06/38/560570638.db2.gz AFOZXNDYVYLZIQ-IBGZPJMESA-N -1 3 410.433 4.028 50 30 HIEAHM N#Cc1ccccc1-n1nc(C(=O)c2cccs2)cc(-c2nc3ccccc3[n-]2)c1=N ZINC000136656126 560625022 /nfs/dbraw/zinc/62/50/22/560625022.db2.gz LQHVHODCUBMBTK-UHFFFAOYSA-N -1 3 422.473 4.059 50 30 HIEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803900 560826560 /nfs/dbraw/zinc/82/65/60/560826560.db2.gz XYDZDLMUDOLCBJ-NHFXJNLRSA-N -1 3 404.422 4.008 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1 ZINC000102859067 560831344 /nfs/dbraw/zinc/83/13/44/560831344.db2.gz WUNRLHRFXVRCJF-LFVOPCPISA-N -1 3 406.463 4.086 50 30 HIEAHM COCCOc1ccc(C(=O)/C=C\c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000096130159 568701956 /nfs/dbraw/zinc/70/19/56/568701956.db2.gz YVMKMEDWSDCIAG-BAQGIRSFSA-N -1 3 407.260 4.085 50 30 HIEAHM [O-]c1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000239038662 569053944 /nfs/dbraw/zinc/05/39/44/569053944.db2.gz DQGQUFXUPBRPLW-UHFFFAOYSA-N -1 3 409.696 4.238 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000006813947 569137288 /nfs/dbraw/zinc/13/72/88/569137288.db2.gz SXTHGNOVKHOEQK-FQEVSTJZSA-N -1 3 400.390 4.378 50 30 HIEAHM COc1cc(-c2nc3cccc(C)n3c2/N=C/c2ccc(O)c(OC)c2)ccc1[O-] ZINC000035616569 569357974 /nfs/dbraw/zinc/35/79/74/569357974.db2.gz ZCJFIAGPWXCOCU-ZMOGYAJESA-N -1 3 403.438 4.489 50 30 HIEAHM COc1ccc(Br)cc1C(=O)NC(=S)[N-]c1sc(C)c(C)c1C#N ZINC000008919404 571154974 /nfs/dbraw/zinc/15/49/74/571154974.db2.gz IVHLNDMUPJPGKX-UHFFFAOYSA-N -1 3 424.345 4.135 50 30 HIEAHM Cc1nn(C)c(C)c1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000009545204 571267527 /nfs/dbraw/zinc/26/75/27/571267527.db2.gz MMKUHUBOZGBXGH-HXUWFJFHSA-N -1 3 421.884 4.473 50 30 HIEAHM Cc1cccc(N=C2S[C@@H](C)CN2C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1 ZINC000254531930 854212764 /nfs/dbraw/zinc/21/27/64/854212764.db2.gz CPYAAWBVUNFUHU-AWEZNQCLSA-N -1 3 408.527 4.168 50 30 HIEAHM C=CCN(Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[n-]1)C[C@@](C)(O)C=C ZINC000036206483 518800655 /nfs/dbraw/zinc/80/06/55/518800655.db2.gz JRWJZIJRLCKLKG-QHCPKHFHSA-N -1 3 409.555 4.193 50 30 HIEAHM COCCOc1ccc(C(=O)/C=C/c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000044027696 524041980 /nfs/dbraw/zinc/04/19/80/524041980.db2.gz YVMKMEDWSDCIAG-FPYGCLRLSA-N -1 3 407.260 4.085 50 30 HIEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000040288058 524131006 /nfs/dbraw/zinc/13/10/06/524131006.db2.gz SXFPEJWRKIBECI-XOBRGWDASA-N -1 3 406.417 4.197 50 30 HIEAHM COc1cc(/C=N/n2c(SC)nnc2-c2ccccc2)c(Br)cc1[O-] ZINC000001120563 557190595 /nfs/dbraw/zinc/19/05/95/557190595.db2.gz DARDDBZKGVEVKB-VXLYETTFSA-N -1 3 419.304 4.026 50 30 HIEAHM COc1ccc(C(=O)NC([N-]c2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000004343685 557544311 /nfs/dbraw/zinc/54/43/11/557544311.db2.gz HLQIWIHWBKNFHP-UHFFFAOYSA-N -1 3 410.289 4.497 50 30 HIEAHM CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000004453042 557555982 /nfs/dbraw/zinc/55/59/82/557555982.db2.gz PIOJQTPEBFTPTD-SFHVURJKSA-N -1 3 419.905 4.221 50 30 HIEAHM Oc1ccc(C=[NH+][N-]c2nnc(SCc3cccc(Br)c3)[n-]2)cc1 ZINC000020436894 558363131 /nfs/dbraw/zinc/36/31/31/558363131.db2.gz OHLCAPIOURHYHB-GIJQJNRQSA-N -1 3 404.293 4.011 50 30 HIEAHM Oc1ccc(C=NNc2nnc(SCc3cccc(Br)c3)[n-]2)cc1 ZINC000020436894 558363133 /nfs/dbraw/zinc/36/31/33/558363133.db2.gz OHLCAPIOURHYHB-GIJQJNRQSA-N -1 3 404.293 4.011 50 30 HIEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000101313989 560791551 /nfs/dbraw/zinc/79/15/51/560791551.db2.gz ZFEQTFKSWTUIGO-MRJHHRETSA-N -1 3 416.433 4.174 50 30 HIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000101503844 560796579 /nfs/dbraw/zinc/79/65/79/560796579.db2.gz HJIZYKOTRVQSPO-MOBKVPTQSA-N -1 3 412.445 4.271 50 30 HIEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000101503844 560796580 /nfs/dbraw/zinc/79/65/80/560796580.db2.gz HJIZYKOTRVQSPO-MOBKVPTQSA-N -1 3 412.445 4.271 50 30 HIEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1nc(C)c(C)s1 ZINC000102543688 560814600 /nfs/dbraw/zinc/81/46/00/560814600.db2.gz QUXNWHFBEOIMSB-WOOAAIBNSA-N -1 3 420.490 4.395 50 30 HIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(O)c2)sc1C ZINC000102929030 560834746 /nfs/dbraw/zinc/83/47/46/560834746.db2.gz YCWSEDMHRDOGMR-GHNGSUTGSA-N -1 3 406.463 4.092 50 30 HIEAHM CCOC(=O)c1ccc(/N=C/c2cc(C)cc(I)c2[O-])cc1 ZINC000003150950 568858586 /nfs/dbraw/zinc/85/85/86/568858586.db2.gz XNXZTMXJWBCHHR-VXLYETTFSA-N -1 3 409.223 4.233 50 30 HIEAHM COCCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000005045124 569071598 /nfs/dbraw/zinc/07/15/98/569071598.db2.gz KJCPEZPYBWRIRQ-INIZCTEOSA-N -1 3 410.253 4.201 50 30 HIEAHM COc1ccc(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)cc1Br ZINC000008919399 571154864 /nfs/dbraw/zinc/15/48/64/571154864.db2.gz DOJPJJPTIXZAHL-UHFFFAOYSA-N -1 3 424.345 4.135 50 30 HIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3cc(C)ccc3C)ccc2OCC(C)(C)C1=O ZINC000009171337 571233889 /nfs/dbraw/zinc/23/38/89/571233889.db2.gz NBHIPNMSEQXERM-UHFFFAOYSA-N -1 3 414.527 4.042 50 30 HIEAHM C=CCc1ccccc1OCCSc1nc(-c2ccccc2C)nc2cc(=O)[n-]n21 ZINC000009640609 571275572 /nfs/dbraw/zinc/27/55/72/571275572.db2.gz JHHXRVHDKBWYTJ-UHFFFAOYSA-N -1 3 418.522 4.293 50 30 HIEAHM O=c1oc2ccc(Br)cc2cc1-c1nn(-c2ccccc2)cc1C=N[O-] ZINC000263630985 854280494 /nfs/dbraw/zinc/28/04/94/854280494.db2.gz SMGGZEQPDVQYKL-UHFFFAOYSA-N -1 3 410.227 4.216 50 30 HIEAHM C=C[C@@](C)(O)CN(CCC)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[n-]1 ZINC000036206472 519298135 /nfs/dbraw/zinc/29/81/35/519298135.db2.gz SCQLSHLABFTSHY-HSZRJFAPSA-N -1 3 411.571 4.417 50 30 HIEAHM CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc([O-])cc2)C1=O ZINC000036301361 520535876 /nfs/dbraw/zinc/53/58/76/520535876.db2.gz IQHKVJVEOBNNAH-QGOAFFKASA-N -1 3 411.479 4.335 50 30 HIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2ccc(C)o2)cc1F ZINC000026459095 523565024 /nfs/dbraw/zinc/56/50/24/523565024.db2.gz NVHKHLCGCCCUEJ-IBGZPJMESA-N -1 3 411.385 4.107 50 30 HIEAHM COc1ccccc1[C@H]1[N-]c2nonc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C21 ZINC000040266950 524819065 /nfs/dbraw/zinc/81/90/65/524819065.db2.gz SCPWKMKQYHDSRG-RNODOKPDSA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)cc1 ZINC000040286808 525430740 /nfs/dbraw/zinc/43/07/40/525430740.db2.gz TZBITADCRBXVEH-JLTOFOAXSA-N -1 3 406.417 4.197 50 30 HIEAHM N#CC(=C([O-])c1ccc(Cl)cc1N1CCCC1=O)c1ccc(C(F)(F)F)cn1 ZINC000041553041 526493896 /nfs/dbraw/zinc/49/38/96/526493896.db2.gz WPXVZZNLOLMIGW-CQSZACIVSA-N -1 3 407.779 4.371 50 30 HIEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001219239 557247787 /nfs/dbraw/zinc/24/77/87/557247787.db2.gz AAPRCFYIRHJEAD-MRXNPFEDSA-N -1 3 406.316 4.103 50 30 HIEAHM CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c([O-])c(OC)c2)C2=C1CCCC2=O ZINC000001461735 557268802 /nfs/dbraw/zinc/26/88/02/557268802.db2.gz KVEINMCJCCINQJ-UHFFFAOYSA-N -1 3 401.890 4.488 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1 ZINC000005446229 557654254 /nfs/dbraw/zinc/65/42/54/557654254.db2.gz SXBYEFAMXCFKMV-JOCHJYFZSA-N -1 3 415.445 4.492 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000005446229 557654258 /nfs/dbraw/zinc/65/42/58/557654258.db2.gz SXBYEFAMXCFKMV-JOCHJYFZSA-N -1 3 415.445 4.492 50 30 HIEAHM CCCCOc1cccc(NC(=O)CSc2nnc([N-][NH+]=Cc3ccccc3)[n-]2)c1 ZINC000009695116 557848553 /nfs/dbraw/zinc/84/85/53/557848553.db2.gz YDTZYGVCOHCORY-HYARGMPZSA-N -1 3 424.530 4.160 50 30 HIEAHM CCCCOc1cccc(NC(=O)CSc2nnc(NN=Cc3ccccc3)[n-]2)c1 ZINC000009695116 557848555 /nfs/dbraw/zinc/84/85/55/557848555.db2.gz YDTZYGVCOHCORY-HYARGMPZSA-N -1 3 424.530 4.160 50 30 HIEAHM Cc1onc(C(=O)[N-]c2sc3c(c2C#N)CCC3)c1COc1ccc([N+](=O)[O-])cc1 ZINC000013641197 558849101 /nfs/dbraw/zinc/84/91/01/558849101.db2.gz BZKKAAWEHXQYMU-UHFFFAOYSA-N -1 3 424.438 4.144 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)c(OC)c1 ZINC000013653871 558851063 /nfs/dbraw/zinc/85/10/63/558851063.db2.gz FWTGKIXGYPRUSM-PWKYRQDESA-N -1 3 409.482 4.258 50 30 HIEAHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccccc2Cl)c([O-])c1 ZINC000005643987 560636236 /nfs/dbraw/zinc/63/62/36/560636236.db2.gz GBCQXDYDTICGJH-CIAFOILYSA-N -1 3 401.923 4.321 50 30 HIEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1nc(C)c(C)s1 ZINC000102543681 560814595 /nfs/dbraw/zinc/81/45/95/560814595.db2.gz QUXNWHFBEOIMSB-LFVOPCPISA-N -1 3 420.490 4.395 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1C ZINC000102804879 560826936 /nfs/dbraw/zinc/82/69/36/560826936.db2.gz VXTZORNVMFNAQG-MRJHHRETSA-N -1 3 418.449 4.235 50 30 HIEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102864591 560832560 /nfs/dbraw/zinc/83/25/60/560832560.db2.gz JAUFVBUHVILHTN-JBCNATCCSA-N -1 3 418.449 4.180 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 ZINC000102879245 560833517 /nfs/dbraw/zinc/83/35/17/560833517.db2.gz KJFCJVYYWDGMHK-LFVOPCPISA-N -1 3 420.490 4.395 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1 ZINC000104084271 560847950 /nfs/dbraw/zinc/84/79/50/560847950.db2.gz ZSMWGFYZBVDXDU-JBCNATCCSA-N -1 3 401.418 4.027 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000104084271 560847951 /nfs/dbraw/zinc/84/79/51/560847951.db2.gz ZSMWGFYZBVDXDU-JBCNATCCSA-N -1 3 401.418 4.027 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cccc(F)c3F)C2)cc1 ZINC000012321594 568471075 /nfs/dbraw/zinc/47/10/75/568471075.db2.gz WYTHGOMKZLPFOR-YUNKPMOVSA-N -1 3 424.407 4.336 50 30 HIEAHM O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@H](c3ccc(O)cc3)C12 ZINC000012391691 568696294 /nfs/dbraw/zinc/69/62/94/568696294.db2.gz ABXOXHZYVKDATD-BFUOFWGJSA-N -1 3 408.845 4.408 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(OC)cc3)C2)cc1 ZINC000012407375 568711958 /nfs/dbraw/zinc/71/19/58/568711958.db2.gz XFKLBKDCJYFOQF-BTYIYWSLSA-N -1 3 418.453 4.066 50 30 HIEAHM COc1cc(OC)cc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c1 ZINC000012408549 568712418 /nfs/dbraw/zinc/71/24/18/568712418.db2.gz WYJVGZPFKSOWPD-JEOXALJRSA-N -1 3 424.482 4.128 50 30 HIEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)c1 ZINC000005884152 568828146 /nfs/dbraw/zinc/82/81/46/568828146.db2.gz MAAGFYBKIVHAHJ-FQEVSTJZSA-N -1 3 404.422 4.083 50 30 HIEAHM O=c1c(C=NCc2ccccc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000230196951 568854535 /nfs/dbraw/zinc/85/45/35/568854535.db2.gz KJYUSZSMOHAISM-KSEXSDGBSA-N -1 3 402.401 4.413 50 30 HIEAHM O=S(=O)(c1ccc(N=Cc2cc(Br)ccc2[O-])cc1)N1CCCCC1 ZINC000252463201 569287015 /nfs/dbraw/zinc/28/70/15/569287015.db2.gz ZOQWQEXFRVBSMB-UHFFFAOYSA-N -1 3 423.332 4.080 50 30 HIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000013003212 569406554 /nfs/dbraw/zinc/40/65/54/569406554.db2.gz CBADIEQQFKWNJK-OAQYLSRUSA-N -1 3 418.449 4.473 50 30 HIEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3)ccc2O1 ZINC000009243341 571240985 /nfs/dbraw/zinc/24/09/85/571240985.db2.gz XSFLCXHKGRARPM-ORAYPTAESA-N -1 3 418.474 4.249 50 30 HIEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000009435216 571258761 /nfs/dbraw/zinc/25/87/61/571258761.db2.gz AEYGVHLAXGJCJP-LJQANCHMSA-N -1 3 422.368 4.105 50 30 HIEAHM [O-]c1ccc(Br)cc1C=Nn1cnn(Cc2ccccc2Cl)c1=S ZINC000254517657 854211871 /nfs/dbraw/zinc/21/18/71/854211871.db2.gz MDXLRIGGHDYBTD-UHFFFAOYSA-N -1 3 423.723 4.466 50 30 HIEAHM C=C(C)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000020737867 518606581 /nfs/dbraw/zinc/60/65/81/518606581.db2.gz QSHLEVDBZLCPOY-DEOSSOPVSA-N -1 3 419.525 4.066 50 30 HIEAHM COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001006803 557141323 /nfs/dbraw/zinc/14/13/23/557141323.db2.gz STOPSZCSKDJMSP-UHFFFAOYSA-N -1 3 419.271 4.291 50 30 HIEAHM COc1cc(CN=Nc2nnc(Cl)c3ccccc32)cc(Br)c1[O-] ZINC000004858017 557607203 /nfs/dbraw/zinc/60/72/03/557607203.db2.gz VIMCAAPVWJPZLN-UFWORHAWSA-N -1 3 407.655 4.206 50 30 HIEAHM COCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000005045114 557629227 /nfs/dbraw/zinc/62/92/27/557629227.db2.gz KEGXGXWSTOSVFD-INIZCTEOSA-N -1 3 410.253 4.120 50 30 HIEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000005444592 557653988 /nfs/dbraw/zinc/65/39/88/557653988.db2.gz FNGXVYVKINJBNE-NRFANRHFSA-N -1 3 400.434 4.263 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000013122837 558517497 /nfs/dbraw/zinc/51/74/97/558517497.db2.gz ZTFHFGLHUAYVJD-HXUWFJFHSA-N -1 3 400.390 4.378 50 30 HIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000017147129 558824048 /nfs/dbraw/zinc/82/40/48/558824048.db2.gz CIXXBWPOZSPDMG-HXUWFJFHSA-N -1 3 415.405 4.081 50 30 HIEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000017147129 558824049 /nfs/dbraw/zinc/82/40/49/558824049.db2.gz CIXXBWPOZSPDMG-HXUWFJFHSA-N -1 3 415.405 4.081 50 30 HIEAHM CC(=O)Nc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000096318696 559109945 /nfs/dbraw/zinc/10/99/45/559109945.db2.gz XVKHRMMXLDJBJQ-FQEVSTJZSA-N -1 3 414.465 4.101 50 30 HIEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000100297605 559193216 /nfs/dbraw/zinc/19/32/16/559193216.db2.gz XXSSADKIMXVYAN-MRJHHRETSA-N -1 3 401.418 4.027 50 30 HIEAHM COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)ccc1O ZINC000100297605 559193218 /nfs/dbraw/zinc/19/32/18/559193218.db2.gz XXSSADKIMXVYAN-MRJHHRETSA-N -1 3 401.418 4.027 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000100439802 559200868 /nfs/dbraw/zinc/20/08/68/559200868.db2.gz PEKIGJNGQCCZOM-NHFXJNLRSA-N -1 3 400.390 4.221 50 30 HIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)cc2)sc1C ZINC000102882257 560833993 /nfs/dbraw/zinc/83/39/93/560833993.db2.gz OBXQCCZEOBFNBV-SELCWUDQSA-N -1 3 406.463 4.092 50 30 HIEAHM Cc1ccc(CSc2nncn2/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000000940363 568753063 /nfs/dbraw/zinc/75/30/63/568753063.db2.gz HTXLYGZMCBETKT-AWQFTUOYSA-N -1 3 403.305 4.229 50 30 HIEAHM CC(C)(C)c1cc(Br)cc(C=NN2C(=O)c3ccccc3C2=O)c1[O-] ZINC000252612955 569300686 /nfs/dbraw/zinc/30/06/86/569300686.db2.gz IXTKLHUISWZESV-UHFFFAOYSA-N -1 3 401.260 4.082 50 30 HIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 ZINC000008740791 571110244 /nfs/dbraw/zinc/11/02/44/571110244.db2.gz UWYUDRQIIBYNID-NRFANRHFSA-N -1 3 416.433 4.331 50 30 HIEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000009109960 571222575 /nfs/dbraw/zinc/22/25/75/571222575.db2.gz DZRNHSXEQXKIEW-HXUWFJFHSA-N -1 3 416.389 4.083 50 30 HIEAHM N#CC(=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1 ZINC000005072513 845080203 /nfs/dbraw/zinc/08/02/03/845080203.db2.gz CHIOGLDLLODXAU-QXOGVRMXSA-N -1 3 400.463 4.048 50 30 HIEAHM C=CCN(Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[n-]1)C[C@](C)(O)C=C ZINC000036206482 518799909 /nfs/dbraw/zinc/79/99/09/518799909.db2.gz JRWJZIJRLCKLKG-HSZRJFAPSA-N -1 3 409.555 4.193 50 30 HIEAHM CCOc1cc(/C=C2\S/C(=N/C3CCCC3)NC2=O)cc(Br)c1[O-] ZINC000043080426 520632168 /nfs/dbraw/zinc/63/21/68/520632168.db2.gz HZDHKKUWRIUEMK-ZROIWOOFSA-N -1 3 411.321 4.056 50 30 HIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)cc1 ZINC000040286807 525268120 /nfs/dbraw/zinc/26/81/20/525268120.db2.gz TZBITADCRBXVEH-XOBRGWDASA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3CN3CCCC3)C1=O)cn2C ZINC000020625014 525597110 /nfs/dbraw/zinc/59/71/10/525597110.db2.gz VVQYMHVIDRLHTN-SSDVNMTOSA-N -1 3 404.466 4.105 50 30 HIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)c1OC ZINC000020611525 525768533 /nfs/dbraw/zinc/76/85/33/525768533.db2.gz OHEQYTWSNMRIMD-OFNOZLENSA-N -1 3 409.482 4.258 50 30 HIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2OC)c1 ZINC000005445777 557654152 /nfs/dbraw/zinc/65/41/52/557654152.db2.gz GGSDOJJSONOJND-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)c1 ZINC000005445777 557654155 /nfs/dbraw/zinc/65/41/55/557654155.db2.gz GGSDOJJSONOJND-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000100439845 559200847 /nfs/dbraw/zinc/20/08/47/559200847.db2.gz DZXYUBRZKZNJAO-NHFXJNLRSA-N -1 3 400.390 4.221 50 30 HIEAHM O=C1CCCC2=C1[C@@H](c1ccccc1)c1c3nc(-c4ccccc4[O-])nn3cnc1O2 ZINC000005347412 560570660 /nfs/dbraw/zinc/57/06/60/560570660.db2.gz AFOZXNDYVYLZIQ-LJQANCHMSA-N -1 3 410.433 4.028 50 30 HIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1cccnc1 ZINC000018199753 560783810 /nfs/dbraw/zinc/78/38/10/560783810.db2.gz CWDCOANPEPCYPJ-HRAATJIYSA-N -1 3 424.460 4.112 50 30 HIEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1 ZINC000102934622 560835715 /nfs/dbraw/zinc/83/57/15/560835715.db2.gz SGSLKOUXOJGDOZ-MOBKVPTQSA-N -1 3 414.461 4.497 50 30 HIEAHM Cc1c(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cccc1[N+](=O)[O-] ZINC000002881787 568814260 /nfs/dbraw/zinc/81/42/60/568814260.db2.gz RAYXPMZXJBQHHE-JTQLQIEISA-N -1 3 414.512 4.088 50 30 HIEAHM Cc1nc2ccccc2c(=O)n1/N=C/c1c([O-])ccc2cc(Br)ccc21 ZINC000001250846 568908820 /nfs/dbraw/zinc/90/88/20/568908820.db2.gz RCNXUSFPJBLSJE-SSDVNMTOSA-N -1 3 408.255 4.208 50 30 HIEAHM Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([O-])c1 ZINC000001272689 568909978 /nfs/dbraw/zinc/90/99/78/568909978.db2.gz GKSBJQOHMBDJBB-VULFUBBASA-N -1 3 422.448 4.007 50 30 HIEAHM C[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4cccs4)n3)sc2C1 ZINC000008273988 568986773 /nfs/dbraw/zinc/98/67/73/568986773.db2.gz IOGQTJARGFOXOF-JTQLQIEISA-N -1 3 415.569 4.322 50 30 HIEAHM N#Cc1c2c(sc1NC(=O)CSc1n[n-]c(-c3cccs3)n1)CCCCC2 ZINC000006101896 569002542 /nfs/dbraw/zinc/00/25/42/569002542.db2.gz NAYYVWVNLLXQJD-UHFFFAOYSA-N -1 3 415.569 4.466 50 30 HIEAHM COC(=O)c1ccc(C=Nc2c(-c3ccc([O-])c(OC)c3)nc3ccccn32)cc1 ZINC000252603132 569297231 /nfs/dbraw/zinc/29/72/31/569297231.db2.gz FNWFESUDVJRUTP-UHFFFAOYSA-N -1 3 401.422 4.253 50 30 HIEAHM C=CCN(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1nc(-c2ccccc2)cs1 ZINC000007943117 569402373 /nfs/dbraw/zinc/40/23/73/569402373.db2.gz NDUSYHMKOQDXCY-UHFFFAOYSA-N -1 3 418.522 4.139 50 30 HIEAHM CCOc1c(Br)cc(/C=C\C(=O)c2ccc([O-])c(OC)c2)cc1OC ZINC000096792762 852555125 /nfs/dbraw/zinc/55/51/25/852555125.db2.gz MPGGFOVTSQBRTQ-ALCCZGGFSA-N -1 3 407.260 4.467 50 30 HIEAHM COc1ccccc1[C@H]1[N-]c2nonc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C21 ZINC000040266952 524819633 /nfs/dbraw/zinc/81/96/33/524819633.db2.gz SCPWKMKQYHDSRG-ZUOKHONESA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3CN3CCCCC3)C1=O)cn2C ZINC000020649237 525596880 /nfs/dbraw/zinc/59/68/80/525596880.db2.gz LFPBFMIGOXINTN-FSJBWODESA-N -1 3 418.493 4.495 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000005578224 557663037 /nfs/dbraw/zinc/66/30/37/557663037.db2.gz APJDYQGFJNZSKG-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)c(OC)c1 ZINC000005578224 557663038 /nfs/dbraw/zinc/66/30/38/557663038.db2.gz APJDYQGFJNZSKG-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM O=C(/C=C\c1ccc(Br)cc1)c1cc(Br)ccc(=O)c1[O-] ZINC000097474828 557809377 /nfs/dbraw/zinc/80/93/77/557809377.db2.gz QFPKXPFHEOFKSV-CLTKARDFSA-N -1 3 410.061 4.174 50 30 HIEAHM O=C1c2cccc([O-])c2/C(=N/c2ccccc2)C=C1N1CCN(Cc2ccccc2)CC1 ZINC000013687975 558570555 /nfs/dbraw/zinc/57/05/55/558570555.db2.gz QEZVGERZYNRMKL-WEMUOSSPSA-N -1 3 423.516 4.411 50 30 HIEAHM COc1cc(/C=N/[O-])cc(I)c1OCc1ccc(Cl)cc1 ZINC000016195505 558778043 /nfs/dbraw/zinc/77/80/43/558778043.db2.gz FTDZMLPXNRNYBS-QGMBQPNBSA-N -1 3 417.630 4.340 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)cc1OC ZINC000013653793 558850856 /nfs/dbraw/zinc/85/08/56/558850856.db2.gz XJDVPTLSFIOCGR-VUZLNAKASA-N -1 3 409.482 4.400 50 30 HIEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102771425 560825218 /nfs/dbraw/zinc/82/52/18/560825218.db2.gz ZHYAMNDNASALDO-QWAWVGOFSA-N -1 3 418.474 4.093 50 30 HIEAHM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000102873090 560830274 /nfs/dbraw/zinc/83/02/74/560830274.db2.gz WPZQLPYCVCYTLS-LCPUNJGISA-N -1 3 400.390 4.221 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cccc(F)c3F)C2)cc1 ZINC000012321593 568471055 /nfs/dbraw/zinc/47/10/55/568471055.db2.gz WYTHGOMKZLPFOR-MPBGBICISA-N -1 3 424.407 4.336 50 30 HIEAHM O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@@H](c3cccc(O)c3)C12 ZINC000012408475 568712299 /nfs/dbraw/zinc/71/22/99/568712299.db2.gz HXCJKMHYFJPUII-YJYMSZOUSA-N -1 3 408.845 4.408 50 30 HIEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)c1 ZINC000019138432 568852534 /nfs/dbraw/zinc/85/25/34/568852534.db2.gz FSMZMGBNUCMYTL-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cccnc2)c1 ZINC000019138432 568852536 /nfs/dbraw/zinc/85/25/36/568852536.db2.gz FSMZMGBNUCMYTL-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM C=CCSc1nnc([N-]C(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)s1 ZINC000013009352 569050006 /nfs/dbraw/zinc/05/00/06/569050006.db2.gz WKEWSMLPOKPUCL-UHFFFAOYSA-N -1 3 411.434 4.273 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000006691008 569091337 /nfs/dbraw/zinc/09/13/37/569091337.db2.gz LTCVLKYFDVHJDL-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(OC)cc2)cc1 ZINC000006691008 569091339 /nfs/dbraw/zinc/09/13/39/569091339.db2.gz LTCVLKYFDVHJDL-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM CCOC(=O)c1c(C)c(C(C)=O)sc1[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000013954004 569258250 /nfs/dbraw/zinc/25/82/50/569258250.db2.gz ZSRXGRAHMWFYCQ-UHFFFAOYSA-N -1 3 423.306 4.207 50 30 HIEAHM CCOc1cc(Br)cc(C=Nc2ccc(N3CCOCC3)cc2)c1[O-] ZINC000252600509 569296665 /nfs/dbraw/zinc/29/66/65/569296665.db2.gz DSAPWCPUEHBJJY-UHFFFAOYSA-N -1 3 405.292 4.141 50 30 HIEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000009109959 571222707 /nfs/dbraw/zinc/22/27/07/571222707.db2.gz DZRNHSXEQXKIEW-FQEVSTJZSA-N -1 3 416.389 4.083 50 30 HIEAHM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(CC(C)C)cc3)cc2)CC1 ZINC000033274694 518884762 /nfs/dbraw/zinc/88/47/62/518884762.db2.gz HLSFOMCMJYWBOJ-UHFFFAOYSA-N -1 3 412.555 4.020 50 30 HIEAHM CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2cc(Br)c([O-])c(OC)c2)c1C ZINC000035684746 521357829 /nfs/dbraw/zinc/35/78/29/521357829.db2.gz MATFREXNICULNL-SREVYHEPSA-N -1 3 422.275 4.181 50 30 HIEAHM COc1ccccc1[C@@H]1[N-]c2nonc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C21 ZINC000040266951 524761582 /nfs/dbraw/zinc/76/15/82/524761582.db2.gz SCPWKMKQYHDSRG-RBZFPXEDSA-N -1 3 406.417 4.197 50 30 HIEAHM CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000013756841 558590600 /nfs/dbraw/zinc/59/06/00/558590600.db2.gz NDORJQUIRKBZGJ-SVZNOHIVSA-N -1 3 424.567 4.332 50 30 HIEAHM COc1cc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000015769357 558752378 /nfs/dbraw/zinc/75/23/78/558752378.db2.gz INFVASQBBBGCDD-NRFANRHFSA-N -1 3 419.408 4.323 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1C ZINC000013569252 558844480 /nfs/dbraw/zinc/84/44/80/558844480.db2.gz LTKYUUSASJBMKB-NRFANRHFSA-N -1 3 418.449 4.391 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)cc1OC ZINC000013653801 558850892 /nfs/dbraw/zinc/85/08/92/558850892.db2.gz HDXWJGFKVFUHGT-SRMCNWIXSA-N -1 3 409.482 4.258 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)c(OC)c1 ZINC000013653587 558850947 /nfs/dbraw/zinc/85/09/47/558850947.db2.gz CGJFEVFJSCQNMC-SRMCNWIXSA-N -1 3 409.482 4.400 50 30 HIEAHM CS(=O)(=O)[N-]c1ccc(C(=O)/C=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000097284857 559016951 /nfs/dbraw/zinc/01/69/51/559016951.db2.gz BKFCVMQBQBLGBP-BENRWUELSA-N -1 3 412.423 4.122 50 30 HIEAHM CC(=O)/C(=N\[N-]c1c(Cl)cccc1Cl)Sc1nnnn1-c1ccccc1 ZINC000018067896 560774568 /nfs/dbraw/zinc/77/45/68/560774568.db2.gz ZPUXJOCUYYBESS-HMMYKYKNSA-N -1 3 407.286 4.076 50 30 HIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1cccnc1 ZINC000018199759 560783882 /nfs/dbraw/zinc/78/38/82/560783882.db2.gz CWDCOANPEPCYPJ-IERDGZPVSA-N -1 3 424.460 4.112 50 30 HIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1 ZINC000101287969 560790719 /nfs/dbraw/zinc/79/07/19/560790719.db2.gz UGGBQAUWDUCAJN-MOBKVPTQSA-N -1 3 412.445 4.273 50 30 HIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1 ZINC000101287977 560790724 /nfs/dbraw/zinc/79/07/24/560790724.db2.gz VCGZSVOICKMWHP-JBCNATCCSA-N -1 3 416.433 4.174 50 30 HIEAHM O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000104096811 560848137 /nfs/dbraw/zinc/84/81/37/560848137.db2.gz CGJMHGUAROYXKN-NHFXJNLRSA-N -1 3 418.380 4.360 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccccc3F)C2)cc1 ZINC000012389376 568691233 /nfs/dbraw/zinc/69/12/33/568691233.db2.gz JSILQWHOQBESMV-RBZFPXEDSA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccccc3OC)C2)cc1 ZINC000012407970 568711752 /nfs/dbraw/zinc/71/17/52/568711752.db2.gz KUIQYYNVZGPOTD-SPLOXXLWSA-N -1 3 418.453 4.066 50 30 HIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000005800780 569072103 /nfs/dbraw/zinc/07/21/03/569072103.db2.gz PZFDABDHQPPAJB-GOSISDBHSA-N -1 3 405.479 4.246 50 30 HIEAHM CCOC(=O)c1c(/N=C/c2cc(Br)ccc2[O-])sc2c1CCN(C)C2 ZINC000002263088 569325467 /nfs/dbraw/zinc/32/54/67/569325467.db2.gz UNVCFECJFCREGX-AWQFTUOYSA-N -1 3 423.332 4.131 50 30 HIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000013003210 569406573 /nfs/dbraw/zinc/40/65/73/569406573.db2.gz CBADIEQQFKWNJK-NRFANRHFSA-N -1 3 418.449 4.473 50 30 HIEAHM COc1ccccc1NC(=O)c1c(/N=C/c2c([O-])ccc3ccccc32)cnn1C ZINC000013119309 569409556 /nfs/dbraw/zinc/40/95/56/569409556.db2.gz FPVBAVVATBTESR-ZMOGYAJESA-N -1 3 400.438 4.290 50 30 HIEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000013282800 569410420 /nfs/dbraw/zinc/41/04/20/569410420.db2.gz IXLXNCBPWURRHA-IBGZPJMESA-N -1 3 422.368 4.105 50 30 HIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2sccc2[C@@H]1c1cccs1 ZINC000008778371 571118547 /nfs/dbraw/zinc/11/85/47/571118547.db2.gz SGONILQWDFZREG-OAQYLSRUSA-N -1 3 423.563 4.093 50 30 HIEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(C)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171205 571233909 /nfs/dbraw/zinc/23/39/09/571233909.db2.gz ZZIBJUVWYRXAOW-UHFFFAOYSA-N -1 3 414.527 4.042 50 30 HIEAHM CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036258175 520539649 /nfs/dbraw/zinc/53/96/49/520539649.db2.gz KHDDFZMNWUJOTG-WOJGMQOQSA-N -1 3 411.479 4.253 50 30 HIEAHM Cc1ccccc1/C=C/C(=O)c1cc(Br)cc(Br)c(=O)c1[O-] ZINC000008397924 525039692 /nfs/dbraw/zinc/03/96/92/525039692.db2.gz IAKJUULSBLYLQT-VOTSOKGWSA-N -1 3 424.088 4.482 50 30 HIEAHM CC(C)(C)c1cc(Br)cc(/C=N/N2C(=O)c3ccccc3C2=O)c1[O-] ZINC000000676048 557052665 /nfs/dbraw/zinc/05/26/65/557052665.db2.gz IXTKLHUISWZESV-UFFVCSGVSA-N -1 3 401.260 4.082 50 30 HIEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001219738 557248024 /nfs/dbraw/zinc/24/80/24/557248024.db2.gz ILOJOZRNGPJRRN-INIZCTEOSA-N -1 3 406.316 4.103 50 30 HIEAHM O=S(=O)([N-]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1F ZINC000002151902 557319616 /nfs/dbraw/zinc/31/96/16/557319616.db2.gz ODTKNOQMVUOGCZ-UHFFFAOYSA-N -1 3 419.293 4.481 50 30 HIEAHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1ccc(C)cc1 ZINC000016688417 558799934 /nfs/dbraw/zinc/79/99/34/558799934.db2.gz ZNIJEXKRKZWWPW-VXLYETTFSA-N -1 3 411.239 4.385 50 30 HIEAHM COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)c1 ZINC000013653807 558850956 /nfs/dbraw/zinc/85/09/56/558850956.db2.gz MOACJKZREYOZJW-VUZLNAKASA-N -1 3 409.482 4.400 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2OC)cc1 ZINC000068752360 558864686 /nfs/dbraw/zinc/86/46/86/558864686.db2.gz HYLRUOFRBPCRLB-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2OC)cc1 ZINC000068752360 558864687 /nfs/dbraw/zinc/86/46/87/558864687.db2.gz HYLRUOFRBPCRLB-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2c[nH]c3ccccc23)C(=S)SC1(C)C ZINC000004785405 559063392 /nfs/dbraw/zinc/06/33/92/559063392.db2.gz JOYLDONICZKALT-LTNVFZTJSA-N -1 3 419.576 4.141 50 30 HIEAHM Cc1ccc(N=C2C=C([N-]S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 ZINC000100547552 559136372 /nfs/dbraw/zinc/13/63/72/559136372.db2.gz XYTTUUGZACDZAR-NKFKGCMQSA-N -1 3 408.504 4.427 50 30 aggregator HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000100302868 559193726 /nfs/dbraw/zinc/19/37/26/559193726.db2.gz ZFUUNIQSUBNLDS-MOBKVPTQSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)cc1OC ZINC000100302868 559193727 /nfs/dbraw/zinc/19/37/27/559193727.db2.gz ZFUUNIQSUBNLDS-MOBKVPTQSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 ZINC000005625610 560632466 /nfs/dbraw/zinc/63/24/66/560632466.db2.gz RSFYKLYMOGJHHY-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 biogenic HIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2)cc1 ZINC000005625610 560632467 /nfs/dbraw/zinc/63/24/67/560632467.db2.gz RSFYKLYMOGJHHY-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 biogenic HIEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(O)cc1 ZINC000018195557 560782341 /nfs/dbraw/zinc/78/23/41/560782341.db2.gz JNGQERISJVTOGW-LJQANCHMSA-N -1 3 401.466 4.072 50 30 HIEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O ZINC000102802735 560828865 /nfs/dbraw/zinc/82/88/65/560828865.db2.gz DDZHBSPLAIIGSD-HOGKFDNTSA-N -1 3 415.445 4.336 50 30 HIEAHM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)ccc1O ZINC000102802735 560828867 /nfs/dbraw/zinc/82/88/67/560828867.db2.gz DDZHBSPLAIIGSD-HOGKFDNTSA-N -1 3 415.445 4.336 50 30 HIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c(OC)c1 ZINC000012322906 568471172 /nfs/dbraw/zinc/47/11/72/568471172.db2.gz MIPUWJARNBMVMA-WLRWDXFRSA-N -1 3 424.482 4.128 50 30 HIEAHM CSc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000095483062 568635084 /nfs/dbraw/zinc/63/50/84/568635084.db2.gz FILWHYVYYNFMSI-LJQANCHMSA-N -1 3 403.507 4.452 50 30 HIEAHM O=C1C[C@@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@@H](c3cccc(O)c3)C12 ZINC000012408473 568712273 /nfs/dbraw/zinc/71/22/73/568712273.db2.gz HXCJKMHYFJPUII-DJJJIMSYSA-N -1 3 408.845 4.408 50 30 HIEAHM COC(=O)c1ccc(/N=C2\S/C(=C/c3cc(Cl)ccc3[O-])C(=O)N2C)cc1 ZINC000005905006 568829167 /nfs/dbraw/zinc/82/91/67/568829167.db2.gz RQRDNJPELKOCKQ-JSDDMWTDSA-N -1 3 402.859 4.066 50 30 HIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(O)c2)sc1C ZINC000004311353 568960729 /nfs/dbraw/zinc/96/07/29/568960729.db2.gz JSLAFCGCAMMSDD-SFHVURJKSA-N -1 3 406.463 4.248 50 30 HIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)cc2)sc1C ZINC000004310833 568960862 /nfs/dbraw/zinc/96/08/62/568960862.db2.gz SWFYOFZOSFUMGQ-GOSISDBHSA-N -1 3 406.463 4.248 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1 ZINC000006813375 569136776 /nfs/dbraw/zinc/13/67/76/569136776.db2.gz HWDCQKFSYORCGX-LJQANCHMSA-N -1 3 406.463 4.243 50 30 HIEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)ccc2O1 ZINC000009243343 571240906 /nfs/dbraw/zinc/24/09/06/571240906.db2.gz XSFLCXHKGRARPM-DJJJIMSYSA-N -1 3 418.474 4.249 50 30 HIEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000009271444 571244405 /nfs/dbraw/zinc/24/44/05/571244405.db2.gz VWIPZACKCZIOQI-HXUWFJFHSA-N -1 3 416.389 4.083 50 30 HIEAHM CCOc1c(Br)cc(/C=C/C(=O)c2ccc([O-])c(OC)c2)cc1OC ZINC000013137339 520589307 /nfs/dbraw/zinc/58/93/07/520589307.db2.gz MPGGFOVTSQBRTQ-FNORWQNLSA-N -1 3 407.260 4.467 50 30 HIEAHM COc1ccc(OC)c(/C=C2/Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)c1 ZINC000036066012 524801064 /nfs/dbraw/zinc/80/10/64/524801064.db2.gz DAVAYDQMGPVISK-HJGVYBFFSA-N -1 3 409.482 4.258 50 30 HIEAHM [O-]c1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000001473729 557269773 /nfs/dbraw/zinc/26/97/73/557269773.db2.gz DQGQUFXUPBRPLW-QGMBQPNBSA-N -1 3 409.696 4.238 50 30 HIEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055404 557302409 /nfs/dbraw/zinc/30/24/09/557302409.db2.gz RXSWFYBWRJQYQZ-LJQANCHMSA-N -1 3 419.905 4.365 50 30 HIEAHM CCOC(=O)c1c(/N=C/c2cc(Cl)cc(OC)c2[O-])sc2c1CCN(C)C2 ZINC000002266367 557683062 /nfs/dbraw/zinc/68/30/62/557683062.db2.gz VJFQHMSEXXPMRU-ZVBGSRNCSA-N -1 3 408.907 4.031 50 30 HIEAHM COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)c1 ZINC000013653576 558558339 /nfs/dbraw/zinc/55/83/39/558558339.db2.gz DAVAYDQMGPVISK-SRMCNWIXSA-N -1 3 409.482 4.258 50 30 HIEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1 ZINC000018255971 558835000 /nfs/dbraw/zinc/83/50/00/558835000.db2.gz RSXFATOVQYUTDO-UNJYKCMZSA-N -1 3 400.409 4.403 50 30 HIEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(F)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000018255971 558835002 /nfs/dbraw/zinc/83/50/02/558835002.db2.gz RSXFATOVQYUTDO-UNJYKCMZSA-N -1 3 400.409 4.403 50 30 HIEAHM COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN3CCC(C)CC3)C2=O)c1 ZINC000013653835 558851093 /nfs/dbraw/zinc/85/10/93/558851093.db2.gz KQFQRBSHCLVXKL-XKZIYDEJSA-N -1 3 409.482 4.258 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2OC)cc1 ZINC000068752361 558864651 /nfs/dbraw/zinc/86/46/51/558864651.db2.gz HYLRUOFRBPCRLB-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2OC)cc1 ZINC000068752361 558864653 /nfs/dbraw/zinc/86/46/53/558864653.db2.gz HYLRUOFRBPCRLB-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM CCCOC(=O)c1cc(/N=C/c2cc(Cl)ccc2[O-])ccc1N1CCOCC1 ZINC000098087268 559065403 /nfs/dbraw/zinc/06/54/03/559065403.db2.gz CPEJSOFOWNRCRG-OEAKJJBVSA-N -1 3 402.878 4.200 50 30 HIEAHM COc1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000097466879 559118958 /nfs/dbraw/zinc/11/89/58/559118958.db2.gz DEBSUTWVPDQIKN-NIQTYAIASA-N -1 3 419.300 4.397 50 30 HIEAHM CCC(=NC[C@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000017951036 560731195 /nfs/dbraw/zinc/73/11/95/560731195.db2.gz ANCJRZGSDGEEPT-QWKGEVNMSA-N -1 3 424.448 4.172 50 30 HIEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196410 560782609 /nfs/dbraw/zinc/78/26/09/560782609.db2.gz OACDQSQHAGQEEO-ZBEGNZNMSA-N -1 3 408.439 4.043 50 30 HIEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000101503843 560796584 /nfs/dbraw/zinc/79/65/84/560796584.db2.gz HJIZYKOTRVQSPO-HOGKFDNTSA-N -1 3 412.445 4.271 50 30 HIEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000101503843 560796585 /nfs/dbraw/zinc/79/65/85/560796585.db2.gz HJIZYKOTRVQSPO-HOGKFDNTSA-N -1 3 412.445 4.271 50 30 HIEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c1OC ZINC000012323402 568471371 /nfs/dbraw/zinc/47/13/71/568471371.db2.gz CPKRKWKPOREKEX-VOJFVSQTSA-N -1 3 424.482 4.128 50 30 HIEAHM COc1ccccc1[C@H]1c2c([n-]n(-c3ccccc3)c2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000012348824 568495524 /nfs/dbraw/zinc/49/55/24/568495524.db2.gz VRBMEMDSGWATPL-HXUWFJFHSA-N -1 3 415.493 4.375 50 30 HIEAHM COc1cc(-c2c3c(C)nn(-c4ccc(Cl)cc4)c3nc(N)c2C#N)ccc1[O-] ZINC000020518494 568625594 /nfs/dbraw/zinc/62/55/94/568625594.db2.gz VMEGJLKDMWBOIM-UHFFFAOYSA-N -1 3 405.845 4.217 50 30 HIEAHM CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(C)c1[O-] ZINC000001270283 568909675 /nfs/dbraw/zinc/90/96/75/568909675.db2.gz UNFGGKWLDURNNG-SRZZPIQSSA-N -1 3 400.276 4.008 50 30 HIEAHM C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4cccs4)n3)sc2C1 ZINC000008273982 568986701 /nfs/dbraw/zinc/98/67/01/568986701.db2.gz IOGQTJARGFOXOF-SNVBAGLBSA-N -1 3 415.569 4.322 50 30 HIEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000006622028 569074982 /nfs/dbraw/zinc/07/49/82/569074982.db2.gz UYZOJXOLJZXZTI-HXUWFJFHSA-N -1 3 404.422 4.083 50 30 HIEAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C=NNc2nc3ccccc3n2C)cc1 ZINC000252640232 569317756 /nfs/dbraw/zinc/31/77/56/569317756.db2.gz YRTASHNVVQDUTR-UHFFFAOYSA-N -1 3 419.510 4.129 50 30 HIEAHM CCOC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036257998 520541117 /nfs/dbraw/zinc/54/11/17/520541117.db2.gz XWFBAJLXELFTBE-LICLKQGHSA-N -1 3 415.442 4.084 50 30 HIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cc(C)ccc3C)[C@@H]2c2ccccc2)s1 ZINC000000702443 557062478 /nfs/dbraw/zinc/06/24/78/557062478.db2.gz QSSHWUMBRYWKID-SFHVURJKSA-N -1 3 405.479 4.246 50 30 HIEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000009109962 557824023 /nfs/dbraw/zinc/82/40/23/557824023.db2.gz XPCONGHRZRRYIA-FQEVSTJZSA-N -1 3 400.390 4.378 50 30 HIEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1 ZINC000018157705 558832438 /nfs/dbraw/zinc/83/24/38/558832438.db2.gz RSXFATOVQYUTDO-UBLKFNIESA-N -1 3 400.409 4.403 50 30 HIEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000018157705 558832440 /nfs/dbraw/zinc/83/24/40/558832440.db2.gz RSXFATOVQYUTDO-UBLKFNIESA-N -1 3 400.409 4.403 50 30 HIEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccc(C)cc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000013570843 558844567 /nfs/dbraw/zinc/84/45/67/558844567.db2.gz HTTPHXPKRWGCPV-HXUWFJFHSA-N -1 3 404.422 4.083 50 30 HIEAHM [O-]c1ccc(Br)cc1/C=N/N1CCN(Cc2cccc3ccccc32)CC1 ZINC000019594645 558945451 /nfs/dbraw/zinc/94/54/51/558945451.db2.gz DEPNLGZHDYFRHI-BUVRLJJBSA-N -1 3 424.342 4.460 50 30 HIEAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(I)c(C)c1 ZINC000100149982 559130762 /nfs/dbraw/zinc/13/07/62/559130762.db2.gz AYBDFTZKCJQOPF-MBTVCVBTSA-N -1 3 417.250 4.341 50 30 HIEAHM COc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1 ZINC000018196517 560782697 /nfs/dbraw/zinc/78/26/97/560782697.db2.gz KBYRMWBAAZOGDG-VOJFVSQTSA-N -1 3 423.494 4.152 50 30 HIEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1 ZINC000018196517 560782699 /nfs/dbraw/zinc/78/26/99/560782699.db2.gz KBYRMWBAAZOGDG-VOJFVSQTSA-N -1 3 423.494 4.152 50 30 HIEAHM C=CCOc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101294417 560791012 /nfs/dbraw/zinc/79/10/12/560791012.db2.gz VDIQEHSIIDPWCC-MRJHHRETSA-N -1 3 416.433 4.174 50 30 HIEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O ZINC000102802738 560828852 /nfs/dbraw/zinc/82/88/52/560828852.db2.gz DDZHBSPLAIIGSD-MOBKVPTQSA-N -1 3 415.445 4.336 50 30 HIEAHM COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)ccc1O ZINC000102802738 560828854 /nfs/dbraw/zinc/82/88/54/560828854.db2.gz DDZHBSPLAIIGSD-MOBKVPTQSA-N -1 3 415.445 4.336 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 ZINC000102879249 560833529 /nfs/dbraw/zinc/83/35/29/560833529.db2.gz KJFCJVYYWDGMHK-WOOAAIBNSA-N -1 3 420.490 4.395 50 30 HIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)cc2)sc1C ZINC000102882258 560833971 /nfs/dbraw/zinc/83/39/71/560833971.db2.gz OBXQCCZEOBFNBV-GHNGSUTGSA-N -1 3 406.463 4.092 50 30 HIEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1 ZINC000102934625 560835702 /nfs/dbraw/zinc/83/57/02/560835702.db2.gz SGSLKOUXOJGDOZ-HOGKFDNTSA-N -1 3 414.461 4.497 50 30 HIEAHM COc1ccccc1[C@@H]1c2c([n-]n(-c3ccccc3)c2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000012348831 568495537 /nfs/dbraw/zinc/49/55/37/568495537.db2.gz VRBMEMDSGWATPL-FQEVSTJZSA-N -1 3 415.493 4.375 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccccc3OC)C2)cc1 ZINC000012407975 568711763 /nfs/dbraw/zinc/71/17/63/568711763.db2.gz KUIQYYNVZGPOTD-SZNDQCEHSA-N -1 3 418.453 4.066 50 30 HIEAHM CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2[O-])ccc1O ZINC000001175860 568821371 /nfs/dbraw/zinc/82/13/71/568821371.db2.gz DGRAHKHGLHXDKG-OJLHXUGZSA-N -1 3 417.465 4.487 50 30 HIEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000006265791 569036109 /nfs/dbraw/zinc/03/61/09/569036109.db2.gz RDKQEVFOKHOGDK-NRFANRHFSA-N -1 3 418.449 4.337 50 30 HIEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000005883963 569072100 /nfs/dbraw/zinc/07/21/00/569072100.db2.gz PZFDABDHQPPAJB-SFHVURJKSA-N -1 3 405.479 4.246 50 30 HIEAHM COC(=O)N1CCc2c(C#N)c([N-]C(=O)c3cc(Cl)sc3Cl)sc2C1 ZINC000009446716 571259573 /nfs/dbraw/zinc/25/95/73/571259573.db2.gz FBZYKXVNLYVQQC-UHFFFAOYSA-N -1 3 416.311 4.365 50 30 HIEAHM CCOc1cc(/C=C\C(=O)c2cn(-c3ccccc3)nn2)cc(Br)c1[O-] 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HIEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000013122838 558517612 /nfs/dbraw/zinc/51/76/12/558517612.db2.gz ZTFHFGLHUAYVJD-FQEVSTJZSA-N -1 3 400.390 4.378 50 30 HIEAHM CCCOc1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1OCCC ZINC000015726865 558750737 /nfs/dbraw/zinc/75/07/37/558750737.db2.gz FIDUZQRDUSVWBD-UHFFFAOYSA-N -1 3 411.502 4.012 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000013569250 558844347 /nfs/dbraw/zinc/84/43/47/558844347.db2.gz LTKYUUSASJBMKB-OAQYLSRUSA-N -1 3 418.449 4.391 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C2=O)c(OC)c1 ZINC000013653869 558851163 /nfs/dbraw/zinc/85/11/63/558851163.db2.gz FWTGKIXGYPRUSM-MFLNWZAWSA-N -1 3 409.482 4.258 50 30 HIEAHM CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2c[nH]c3ccccc23)C(=S)SC1(C)C ZINC000004785407 559063525 /nfs/dbraw/zinc/06/35/25/559063525.db2.gz JOYLDONICZKALT-BFTVFPACSA-N -1 3 419.576 4.141 50 30 HIEAHM O=C1c2ccccc2C2=C1[C@@H](c1cc(Br)ccc1[O-])C1=C(CCCC1=O)N2 ZINC000101060243 560768744 /nfs/dbraw/zinc/76/87/44/560768744.db2.gz FFSINVCSXAJAMD-SFHVURJKSA-N -1 3 422.278 4.456 50 30 HIEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101152671 560787016 /nfs/dbraw/zinc/78/70/16/560787016.db2.gz NAABOMQSKBTHPE-DDITZMBXSA-N -1 3 406.316 4.103 50 30 HIEAHM O=c1c(C=NCc2cccnc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000101636743 560797471 /nfs/dbraw/zinc/79/74/71/560797471.db2.gz OJKXXEATAGCYEZ-AUEPDCJTSA-N -1 3 403.389 4.221 50 30 HIEAHM COCCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102540581 560814337 /nfs/dbraw/zinc/81/43/37/560814337.db2.gz WZUIFGAIBOUFMP-UYTDBDHRSA-N -1 3 410.253 4.045 50 30 HIEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102726496 560821874 /nfs/dbraw/zinc/82/18/74/560821874.db2.gz BMXAZPNOKNGTHO-JBCNATCCSA-N -1 3 418.449 4.398 50 30 HIEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102798399 560828084 /nfs/dbraw/zinc/82/80/84/560828084.db2.gz YTDIRSGMZJSZAA-LFVOPCPISA-N -1 3 420.490 4.477 50 30 HIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000102862861 560832324 /nfs/dbraw/zinc/83/23/24/560832324.db2.gz QYFPSMJSAYCXJE-JBCNATCCSA-N -1 3 403.409 4.461 50 30 HIEAHM COc1ccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000012347098 568494773 /nfs/dbraw/zinc/49/47/73/568494773.db2.gz LVXQFWIGKUUWOF-HXUWFJFHSA-N -1 3 417.465 4.267 50 30 HIEAHM COc1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000012347098 568494774 /nfs/dbraw/zinc/49/47/74/568494774.db2.gz LVXQFWIGKUUWOF-HXUWFJFHSA-N -1 3 417.465 4.267 50 30 HIEAHM COc1cc(OC)cc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)c1 ZINC000012408551 568712370 /nfs/dbraw/zinc/71/23/70/568712370.db2.gz WYJVGZPFKSOWPD-NSPYISDASA-N -1 3 424.482 4.128 50 30 HIEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccccc4)CC(=O)C32)c(OC)c1 ZINC000012408571 568712457 /nfs/dbraw/zinc/71/24/57/568712457.db2.gz RKHJBAJUNGIJNO-LHSJRXKWSA-N -1 3 418.453 4.066 50 30 HIEAHM CC1(C)SC(=S)N(/N=C/c2ccccc2)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000001055010 568764307 /nfs/dbraw/zinc/76/43/07/568764307.db2.gz QEPCQLXERPXDQQ-RBYWHNRPSA-N -1 3 406.577 4.192 50 30 HIEAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000002763725 568807176 /nfs/dbraw/zinc/80/71/76/568807176.db2.gz VSCVDXIJDJVKDQ-UHFFFAOYSA-N -1 3 420.878 4.224 50 30 HIEAHM C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1[O-] ZINC000004808901 568964213 /nfs/dbraw/zinc/96/42/13/568964213.db2.gz ANMZBPNVBMWNCX-UHFFFAOYSA-N -1 3 424.570 4.014 50 30 HIEAHM C=CCOc1c(Br)cc(CNCc2ccc(C(=O)[O-])cc2)cc1OC ZINC000007525080 568969082 /nfs/dbraw/zinc/96/90/82/568969082.db2.gz NPRJIMMHPWWHSP-UHFFFAOYSA-N -1 3 406.276 4.011 50 30 HIEAHM C=C(C)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000020737863 518605471 /nfs/dbraw/zinc/60/54/71/518605471.db2.gz QSHLEVDBZLCPOY-XMMPIXPASA-N -1 3 419.525 4.066 50 30 HIEAHM CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036258375 520537451 /nfs/dbraw/zinc/53/74/51/520537451.db2.gz GJFQLLGBBUGDEN-WOJGMQOQSA-N -1 3 411.479 4.253 50 30 HIEAHM COc1ccc(OC)c(/C=C2/Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)c1 ZINC000036066000 524800465 /nfs/dbraw/zinc/80/04/65/524800465.db2.gz MOACJKZREYOZJW-IKMPRTQCSA-N -1 3 409.482 4.400 50 30 HIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccccc4)CC(=O)C32)c(OC)c1 ZINC000012408572 525268703 /nfs/dbraw/zinc/26/87/03/525268703.db2.gz RKHJBAJUNGIJNO-SZNDQCEHSA-N -1 3 418.453 4.066 50 30 HIEAHM CC1(C)CC2=C(C(=O)C1)[C@]([O-])(C(F)(F)F)C(=O)N2c1ccc(Cl)c(Cl)c1 ZINC000002386344 557342827 /nfs/dbraw/zinc/34/28/27/557342827.db2.gz NFZWAFPJQDSXHK-MRXNPFEDSA-N -1 3 408.203 4.277 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)n2)cc1 ZINC000005593352 557663771 /nfs/dbraw/zinc/66/37/71/557663771.db2.gz KUVUWFUREVHHGK-OAQYLSRUSA-N -1 3 400.434 4.182 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)n2)cc1 ZINC000005593352 557663773 /nfs/dbraw/zinc/66/37/73/557663773.db2.gz KUVUWFUREVHHGK-OAQYLSRUSA-N -1 3 400.434 4.182 50 30 HIEAHM C[C@H](Sc1nnc([N-]c2ccccc2F)s1)C(=O)NC1(C#N)CCCCC1 ZINC000013017713 558504162 /nfs/dbraw/zinc/50/41/62/558504162.db2.gz LQJFDVPFFAYMKK-LBPRGKRZSA-N -1 3 405.524 4.244 50 30 HIEAHM COc1cc(Br)cc(/C=N/n2c(SC)nnc2-c2ccccc2)c1[O-] ZINC000015015540 558701688 /nfs/dbraw/zinc/70/16/88/558701688.db2.gz CWIVADKREVJSKJ-VXLYETTFSA-N -1 3 419.304 4.026 50 30 HIEAHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1cccc(F)c1 ZINC000016688595 558799903 /nfs/dbraw/zinc/79/99/03/558799903.db2.gz BTIZKHLZZMLTEY-DJKKODMXSA-N -1 3 415.202 4.216 50 30 HIEAHM Cn1nc(C(F)(F)F)cc1C(=O)[N-]c1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000097944409 558951224 /nfs/dbraw/zinc/95/12/24/558951224.db2.gz KBDXVPFBLUMBEQ-UHFFFAOYSA-N -1 3 409.183 4.266 50 30 HIEAHM Cc1cccc(N=C2C=C([N-]S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1 ZINC000100538008 559222136 /nfs/dbraw/zinc/22/21/36/559222136.db2.gz WYCMDKVEQNWCSF-NKFKGCMQSA-N -1 3 408.504 4.427 50 30 aggregator HIEAHM C=CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc(Cl)cc3)on2)nc1C ZINC000011916135 559267232 /nfs/dbraw/zinc/26/72/32/559267232.db2.gz GUZCMMMXDYKPLY-UHFFFAOYSA-N -1 3 403.847 4.355 50 30 HIEAHM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102532530 560813476 /nfs/dbraw/zinc/81/34/76/560813476.db2.gz FKHQIKMPFHAGFS-LFVOPCPISA-N -1 3 420.490 4.395 50 30 HIEAHM C[C@H]1Cc2cc(C([O-])=C3C(=O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)ccc2O1 ZINC000102771421 560825212 /nfs/dbraw/zinc/82/52/12/560825212.db2.gz ZHYAMNDNASALDO-LVGPCEQESA-N -1 3 418.474 4.093 50 30 HIEAHM COc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(Br)c1[O-] ZINC000007350155 568479962 /nfs/dbraw/zinc/47/99/62/568479962.db2.gz BFRFNIRNPUWVDP-BQYQJAHWSA-N -1 3 416.271 4.186 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccccc3F)C2)cc1 ZINC000012389377 568691374 /nfs/dbraw/zinc/69/13/74/568691374.db2.gz JSILQWHOQBESMV-XCLFUZPHSA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cccc(OC)c3)C2)cc1 ZINC000012408422 568712363 /nfs/dbraw/zinc/71/23/63/568712363.db2.gz GKFMTDLMGJYULE-YCRPNKLZSA-N -1 3 418.453 4.066 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000006813218 569136822 /nfs/dbraw/zinc/13/68/22/569136822.db2.gz GZPRBWDBISTOCD-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000006813218 569136823 /nfs/dbraw/zinc/13/68/23/569136823.db2.gz GZPRBWDBISTOCD-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM CCc1ccc(-c2csc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)cc1 ZINC000007286619 569231962 /nfs/dbraw/zinc/23/19/62/569231962.db2.gz JFHVTPULGVGNIO-UHFFFAOYSA-N -1 3 406.511 4.121 50 30 HIEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008914585 571150489 /nfs/dbraw/zinc/15/04/89/571150489.db2.gz LEIBYBVTXKLSPS-OAQYLSRUSA-N -1 3 416.433 4.331 50 30 HIEAHM C=CCOc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008914586 571150531 /nfs/dbraw/zinc/15/05/31/571150531.db2.gz LEIBYBVTXKLSPS-NRFANRHFSA-N -1 3 416.433 4.331 50 30 HIEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000009110728 571222568 /nfs/dbraw/zinc/22/25/68/571222568.db2.gz PFPANEZRZRTWNI-NRFANRHFSA-N -1 3 401.418 4.184 50 30 HIEAHM COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)ccc1O ZINC000009110728 571222569 /nfs/dbraw/zinc/22/25/69/571222569.db2.gz PFPANEZRZRTWNI-NRFANRHFSA-N -1 3 401.418 4.184 50 30 HIEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000009271443 571244395 /nfs/dbraw/zinc/24/43/95/571244395.db2.gz VWIPZACKCZIOQI-FQEVSTJZSA-N -1 3 416.389 4.083 50 30 HIEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009363588 571251676 /nfs/dbraw/zinc/25/16/76/571251676.db2.gz IXLXNCBPWURRHA-LJQANCHMSA-N -1 3 422.368 4.105 50 30 HIEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000009428657 571258034 /nfs/dbraw/zinc/25/80/34/571258034.db2.gz WVZFZYHDTSDKSY-LJQANCHMSA-N -1 3 422.368 4.105 50 30 HIEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000009428658 571258077 /nfs/dbraw/zinc/25/80/77/571258077.db2.gz WVZFZYHDTSDKSY-IBGZPJMESA-N -1 3 422.368 4.105 50 30 HIEAHM CCOC(=O)C1=C(Nc2cccc(F)c2)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036258473 520536469 /nfs/dbraw/zinc/53/64/69/520536469.db2.gz CZYRVGONDKNMDG-RQZCQDPDSA-N -1 3 415.442 4.084 50 30 HIEAHM [O-]c1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1Cl ZINC000001478734 526341190 /nfs/dbraw/zinc/34/11/90/526341190.db2.gz AQOBGYNEPMMOPE-QGMBQPNBSA-N -1 3 409.696 4.238 50 30 HIEAHM O=C1[N-]/C(=N\N=C\c2ccc(Cl)cc2)S[C@H]1Cc1ccc(Br)cc1 ZINC000008739597 557803464 /nfs/dbraw/zinc/80/34/64/557803464.db2.gz HPRLZEQEEBWCES-VYXQJKENSA-N -1 3 422.735 4.267 50 30 HIEAHM C=CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc(C)c(F)c3)on2)nc1C ZINC000011917047 559268299 /nfs/dbraw/zinc/26/82/99/559268299.db2.gz WCSOXAGWUSCKRO-UHFFFAOYSA-N -1 3 401.419 4.149 50 30 HIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@H]2c1cccnc1 ZINC000018199755 560783863 /nfs/dbraw/zinc/78/38/63/560783863.db2.gz CWDCOANPEPCYPJ-IIBYNOLFSA-N -1 3 424.460 4.112 50 30 HIEAHM C=CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000101294413 560791074 /nfs/dbraw/zinc/79/10/74/560791074.db2.gz VDIQEHSIIDPWCC-JBCNATCCSA-N -1 3 416.433 4.174 50 30 HIEAHM O=c1[nH]c2c(-c3nc(-c4ccc(F)cc4)cs3)c([O-])cn2c2cc(Cl)ccc12 ZINC000102164408 560808766 /nfs/dbraw/zinc/80/87/66/560808766.db2.gz FCWFXVRGENUCEA-UHFFFAOYSA-N -1 3 411.845 4.104 50 30 HIEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102510496 560815168 /nfs/dbraw/zinc/81/51/68/560815168.db2.gz DQOGWNUYDDCLBS-JBCNATCCSA-N -1 3 402.450 4.480 50 30 HIEAHM CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102510496 560815170 /nfs/dbraw/zinc/81/51/70/560815170.db2.gz DQOGWNUYDDCLBS-JBCNATCCSA-N -1 3 402.450 4.480 50 30 HIEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c1 ZINC000102804704 560827000 /nfs/dbraw/zinc/82/70/00/560827000.db2.gz GKKREJHSXNXINH-JBCNATCCSA-N -1 3 400.434 4.025 50 30 HIEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c1 ZINC000102804704 560827001 /nfs/dbraw/zinc/82/70/01/560827001.db2.gz GKKREJHSXNXINH-JBCNATCCSA-N -1 3 400.434 4.025 50 30 HIEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102885917 560834059 /nfs/dbraw/zinc/83/40/59/560834059.db2.gz BAXJKAFIVDVBIH-JBCNATCCSA-N -1 3 418.449 4.316 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102928896 560834741 /nfs/dbraw/zinc/83/47/41/560834741.db2.gz QWIYDMQGHKVWSF-MRJHHRETSA-N -1 3 400.434 4.025 50 30 HIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102928896 560834742 /nfs/dbraw/zinc/83/47/42/560834742.db2.gz QWIYDMQGHKVWSF-MRJHHRETSA-N -1 3 400.434 4.025 50 30 HIEAHM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104187106 560849271 /nfs/dbraw/zinc/84/92/71/560849271.db2.gz LYFKVDWSUUBYPB-GHNGSUTGSA-N -1 3 419.506 4.462 50 30 HIEAHM COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c1OC ZINC000012323403 568471426 /nfs/dbraw/zinc/47/14/26/568471426.db2.gz CPKRKWKPOREKEX-BBATYDOGSA-N -1 3 424.482 4.128 50 30 HIEAHM COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000012347087 568494770 /nfs/dbraw/zinc/49/47/70/568494770.db2.gz GKNZVXCORQLCSD-FQEVSTJZSA-N -1 3 417.465 4.267 50 30 HIEAHM COc1cc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000012347087 568494771 /nfs/dbraw/zinc/49/47/71/568494771.db2.gz GKNZVXCORQLCSD-FQEVSTJZSA-N -1 3 417.465 4.267 50 30 HIEAHM N#Cc1c([N-]C(=S)NC(=O)c2cccc(Br)c2)sc2c1CCCC2 ZINC000001095458 568769511 /nfs/dbraw/zinc/76/95/11/568769511.db2.gz XNDXVXPOGHWJAK-UHFFFAOYSA-N -1 3 420.357 4.388 50 30 HIEAHM CC1(C)SC(=S)N(/N=C/c2ccccc2)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000001055016 568764212 /nfs/dbraw/zinc/76/42/12/568764212.db2.gz QEPCQLXERPXDQQ-UOEVCUDDSA-N -1 3 406.577 4.192 50 30 HIEAHM Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1[O-] ZINC000001249739 568908611 /nfs/dbraw/zinc/90/86/11/568908611.db2.gz DQLKWTRVVKIMSQ-VULFUBBASA-N -1 3 422.448 4.007 50 30 HIEAHM C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1[O-] ZINC000009615061 568987108 /nfs/dbraw/zinc/98/71/08/568987108.db2.gz UFCMASOQKFNXOJ-UHFFFAOYSA-N -1 3 414.918 4.145 50 30 HIEAHM C=CCc1ccccc1OCCSc1nc(-c2cccc(C)c2)nc2cc(=O)[n-]n21 ZINC000006915693 569182262 /nfs/dbraw/zinc/18/22/62/569182262.db2.gz CCNVPJQZGNJXRB-UHFFFAOYSA-N -1 3 418.522 4.293 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3cc(C)ccc3C)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000001481096 569277613 /nfs/dbraw/zinc/27/76/13/569277613.db2.gz JABQEEWIEIJIPT-QFIPXVFZSA-N -1 3 414.461 4.490 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000001481096 569277614 /nfs/dbraw/zinc/27/76/14/569277614.db2.gz JABQEEWIEIJIPT-QFIPXVFZSA-N -1 3 414.461 4.490 50 30 HIEAHM COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc(O)c(OC)c2)ccc1[O-] ZINC000035616511 569357949 /nfs/dbraw/zinc/35/79/49/569357949.db2.gz TUVBXYRLCKZKSP-ZMOGYAJESA-N -1 3 403.438 4.489 50 30 HIEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000009331425 571248906 /nfs/dbraw/zinc/24/89/06/571248906.db2.gz FFSZPNLDPXEIIJ-HXUWFJFHSA-N -1 3 416.389 4.083 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009763861 571284817 /nfs/dbraw/zinc/28/48/17/571284817.db2.gz UWESTBUBLNQXKA-GOSISDBHSA-N -1 3 406.463 4.243 50 30 HIEAHM CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cc(Br)c([O-])c(OC)c2)c1C ZINC000009315889 845565693 /nfs/dbraw/zinc/56/56/93/845565693.db2.gz MATFREXNICULNL-VOTSOKGWSA-N -1 3 422.275 4.181 50 30 HIEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020650785 520741954 /nfs/dbraw/zinc/74/19/54/520741954.db2.gz FFUZXLHTCLDZRQ-OCKHKDLRSA-N -1 3 415.873 4.370 50 30 HIEAHM COc1ccccc1-c1nc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)n[n-]1 ZINC000048333348 524276559 /nfs/dbraw/zinc/27/65/59/524276559.db2.gz YUUCOVIMDFRMRM-GOSISDBHSA-N -1 3 403.442 4.033 50 30 HIEAHM COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3CN3CCCCC3)C1=O)cn2C ZINC000028182444 525599738 /nfs/dbraw/zinc/59/97/38/525599738.db2.gz LFPBFMIGOXINTN-FMCGGJTJSA-N -1 3 418.493 4.495 50 30 HIEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001219238 557247759 /nfs/dbraw/zinc/24/77/59/557247759.db2.gz AAPRCFYIRHJEAD-INIZCTEOSA-N -1 3 406.316 4.103 50 30 HIEAHM CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055403 557302379 /nfs/dbraw/zinc/30/23/79/557302379.db2.gz RXSWFYBWRJQYQZ-IBGZPJMESA-N -1 3 419.905 4.365 50 30 HIEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000009244010 557832446 /nfs/dbraw/zinc/83/24/46/557832446.db2.gz IGYJZJDFYWTTTN-NRFANRHFSA-N -1 3 418.449 4.473 50 30 HIEAHM COc1cc(/C=N/[O-])cc(I)c1OCc1ccccc1Cl ZINC000016195834 558778136 /nfs/dbraw/zinc/77/81/36/558778136.db2.gz QDLGTEKHDMGZOD-QGMBQPNBSA-N -1 3 417.630 4.340 50 30 HIEAHM N=C(Nc1ccc(Cl)cc1Cl)Nc1nc(CSc2ccccn2)cc(=O)[n-]1 ZINC000018189346 558832844 /nfs/dbraw/zinc/83/28/44/558832844.db2.gz GSGNEBITBQSOPX-UHFFFAOYSA-N -1 3 421.313 4.235 50 30 HIEAHM CC1(C)SC(=S)N(/N=C/c2cccs2)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000004794982 559066324 /nfs/dbraw/zinc/06/63/24/559066324.db2.gz DQKYBXLLMNAMGT-BGARDKSCSA-N -1 3 412.606 4.254 50 30 HIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000100344541 559195826 /nfs/dbraw/zinc/19/58/26/559195826.db2.gz VDAQHGQZVJLSQK-MRJHHRETSA-N -1 3 403.409 4.461 50 30 HIEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 ZINC000005625609 560632508 /nfs/dbraw/zinc/63/25/08/560632508.db2.gz RSFYKLYMOGJHHY-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 biogenic HIEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 ZINC000005625609 560632509 /nfs/dbraw/zinc/63/25/09/560632509.db2.gz RSFYKLYMOGJHHY-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 biogenic HIEAHM CCOc1cc(Cl)cc(C=Nc2ccc(NC(=S)NC(=O)CC)cc2)c1[O-] ZINC000009553655 560759450 /nfs/dbraw/zinc/75/94/50/560759450.db2.gz MBHSVDLPIKWATR-SRZZPIQSSA-N -1 3 405.907 4.418 50 30 HIEAHM CCOc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000102577452 560816820 /nfs/dbraw/zinc/81/68/20/560816820.db2.gz JBCZOOCWUOIERW-FQEVSTJZSA-N -1 3 401.466 4.129 50 30 HIEAHM CCOc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102885919 560834147 /nfs/dbraw/zinc/83/41/47/560834147.db2.gz BAXJKAFIVDVBIH-MRJHHRETSA-N -1 3 418.449 4.316 50 30 HIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(O)c2)sc1C ZINC000102929027 560834754 /nfs/dbraw/zinc/83/47/54/560834754.db2.gz YCWSEDMHRDOGMR-SELCWUDQSA-N -1 3 406.463 4.092 50 30 HIEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccc(F)cc1 ZINC000104095142 560848123 /nfs/dbraw/zinc/84/81/23/560848123.db2.gz MXVGDJPJQOROKD-MRJHHRETSA-N -1 3 403.409 4.461 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000104140795 560848799 /nfs/dbraw/zinc/84/87/99/560848799.db2.gz RPXIIBIBFKRSMH-JBCNATCCSA-N -1 3 400.434 4.025 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000104140795 560848801 /nfs/dbraw/zinc/84/88/01/560848801.db2.gz RPXIIBIBFKRSMH-JBCNATCCSA-N -1 3 400.434 4.025 50 30 HIEAHM COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)c1OC ZINC000012323405 568471420 /nfs/dbraw/zinc/47/14/20/568471420.db2.gz CPKRKWKPOREKEX-ADLMAVQZSA-N -1 3 424.482 4.128 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cccc(OC)c3)C2)cc1 ZINC000012408425 568712445 /nfs/dbraw/zinc/71/24/45/568712445.db2.gz GKFMTDLMGJYULE-VFNWGFHPSA-N -1 3 418.453 4.066 50 30 HIEAHM C[C@]1(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)CC1(Cl)Cl ZINC000003257075 568868512 /nfs/dbraw/zinc/86/85/12/568868512.db2.gz ADAJLEITRCFYCX-OAHLLOKOSA-N -1 3 402.372 4.286 50 30 HIEAHM N#Cc1ccc(OCCSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)[n-]2)cc1 ZINC000012741922 568929887 /nfs/dbraw/zinc/92/98/87/568929887.db2.gz JDZNRSKBALHCRA-UHFFFAOYSA-N -1 3 423.885 4.217 50 30 HIEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(O)c2)sc1C ZINC000004311352 568960855 /nfs/dbraw/zinc/96/08/55/568960855.db2.gz JSLAFCGCAMMSDD-GOSISDBHSA-N -1 3 406.463 4.248 50 30 HIEAHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)c([O-])c1 ZINC000239247997 569054065 /nfs/dbraw/zinc/05/40/65/569054065.db2.gz XVKLZXSQQCLCRP-UHFFFAOYSA-N -1 3 401.923 4.321 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1 ZINC000009108560 571222165 /nfs/dbraw/zinc/22/21/65/571222165.db2.gz DOYPQUVEUMDIHR-NRFANRHFSA-N -1 3 401.418 4.184 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(O)cc2)cc1 ZINC000009108560 571222168 /nfs/dbraw/zinc/22/21/68/571222168.db2.gz DOYPQUVEUMDIHR-NRFANRHFSA-N -1 3 401.418 4.184 50 30 HIEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000009110727 571222743 /nfs/dbraw/zinc/22/27/43/571222743.db2.gz PFPANEZRZRTWNI-OAQYLSRUSA-N -1 3 401.418 4.184 50 30 HIEAHM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)ccc1O ZINC000009110727 571222745 /nfs/dbraw/zinc/22/27/45/571222745.db2.gz PFPANEZRZRTWNI-OAQYLSRUSA-N -1 3 401.418 4.184 50 30 HIEAHM CSC(=Nc1ccc(Br)cc1F)[N-]S(=O)(=O)c1cccs1 ZINC000006131637 845176810 /nfs/dbraw/zinc/17/68/10/845176810.db2.gz JJTHFOQZYMDMGA-UHFFFAOYSA-N -1 3 409.327 4.170 50 30 HIEAHM COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000040288059 524187445 /nfs/dbraw/zinc/18/74/45/524187445.db2.gz SXFPEJWRKIBECI-JLTOFOAXSA-N -1 3 406.417 4.197 50 30 HIEAHM CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)ccc3[O-])C(=O)N2C)cc1 ZINC000001012406 557141932 /nfs/dbraw/zinc/14/19/32/557141932.db2.gz OMQLUFGBABSZOX-XAEZOWLJSA-N -1 3 416.886 4.456 50 30 HIEAHM COCCN1C(=O)C([O-])=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000005045113 557629267 /nfs/dbraw/zinc/62/92/67/557629267.db2.gz KEGXGXWSTOSVFD-MRXNPFEDSA-N -1 3 410.253 4.120 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(OC)c2)cc1 ZINC000005445725 557654285 /nfs/dbraw/zinc/65/42/85/557654285.db2.gz FMGWXPOAWWMZAA-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(OC)c2)cc1 ZINC000005445725 557654288 /nfs/dbraw/zinc/65/42/88/557654288.db2.gz FMGWXPOAWWMZAA-QFIPXVFZSA-N -1 3 415.445 4.487 50 30 HIEAHM O=C1[N-]/C(=N/N=C/c2ccccc2Cl)S[C@H]1Cc1ccc(Br)cc1 ZINC000006142414 557690485 /nfs/dbraw/zinc/69/04/85/557690485.db2.gz MUGGNJUNZACNOB-VYXQJKENSA-N -1 3 422.735 4.267 50 30 HIEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccccc1F ZINC000006813819 557724711 /nfs/dbraw/zinc/72/47/11/557724711.db2.gz PPCQBUJMFULQIZ-TWLJRWAQSA-N -1 3 400.409 4.403 50 30 HIEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2F)C1=C([O-])C=Cc1ccccc1 ZINC000006813819 557724714 /nfs/dbraw/zinc/72/47/14/557724714.db2.gz PPCQBUJMFULQIZ-TWLJRWAQSA-N -1 3 400.409 4.403 50 30 HIEAHM O=C1[N-]/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1cccc(Cl)c1Cl ZINC000011565507 559110584 /nfs/dbraw/zinc/11/05/84/559110584.db2.gz ZHJCZYGSWJMJML-IEEVUCOHSA-N -1 3 423.281 4.066 50 30 HIEAHM COc1ccc(OC)c([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000018196488 560782553 /nfs/dbraw/zinc/78/25/53/560782553.db2.gz HWLSHIRGKVZAHB-VOJFVSQTSA-N -1 3 423.494 4.152 50 30 HIEAHM COc1ccc(OC)c([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000018196488 560782555 /nfs/dbraw/zinc/78/25/55/560782555.db2.gz HWLSHIRGKVZAHB-VOJFVSQTSA-N -1 3 423.494 4.152 50 30 HIEAHM O=C1[N-]/C(=N\N=C\c2ccc(F)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000018209106 560784400 /nfs/dbraw/zinc/78/44/00/560784400.db2.gz QHWJRJPFMQBEOP-WPZNHYQYSA-N -1 3 409.458 4.305 50 30 HIEAHM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102532536 560813519 /nfs/dbraw/zinc/81/35/19/560813519.db2.gz FKHQIKMPFHAGFS-WOOAAIBNSA-N -1 3 420.490 4.395 50 30 HIEAHM CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000000780230 568474610 /nfs/dbraw/zinc/47/46/10/568474610.db2.gz SEPMZICKAWDUQV-UHFFFAOYSA-N -1 3 401.890 4.488 50 30 HIEAHM CCOC(=O)[N-]C(NCc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000038154662 568569740 /nfs/dbraw/zinc/56/97/40/568569740.db2.gz ZRCRLKRNHPSCCJ-UHFFFAOYSA-N -1 3 412.252 4.362 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(F)cc3)C2)cc1 ZINC000012391087 568695665 /nfs/dbraw/zinc/69/56/65/568695665.db2.gz IALFTBQCBIGBPX-XOBRGWDASA-N -1 3 406.417 4.197 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3ccc(OC)cc3)C2)cc1 ZINC000012407378 568711941 /nfs/dbraw/zinc/71/19/41/568711941.db2.gz XFKLBKDCJYFOQF-VFNWGFHPSA-N -1 3 418.453 4.066 50 30 HIEAHM COc1cc(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)cc(Br)c1[O-] ZINC000097998976 852649117 /nfs/dbraw/zinc/64/91/17/852649117.db2.gz BFRFNIRNPUWVDP-FPLPWBNLSA-N -1 3 416.271 4.186 50 30 HIEAHM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036257842 520535561 /nfs/dbraw/zinc/53/55/61/520535561.db2.gz GLJCZIHDPOHVLI-LDADJPATSA-N -1 3 411.479 4.253 50 30 HIEAHM CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036258295 520536417 /nfs/dbraw/zinc/53/64/17/520536417.db2.gz BFHNCSXJAOQAGM-WOJGMQOQSA-N -1 3 411.479 4.253 50 30 HIEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000040288060 524130438 /nfs/dbraw/zinc/13/04/38/524130438.db2.gz SXFPEJWRKIBECI-VLIAUNLRSA-N -1 3 406.417 4.197 50 30 HIEAHM CS(=O)(=O)[N-]c1cc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)ccc1F ZINC000025670324 525215205 /nfs/dbraw/zinc/21/52/05/525215205.db2.gz NUURSNOCGUUBPT-AWEZNQCLSA-N -1 3 424.519 4.105 50 30 HIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C2=O)c1OC ZINC000020611224 525768928 /nfs/dbraw/zinc/76/89/28/525768928.db2.gz JSRUEBJBIBOHNI-PJMHOZITSA-N -1 3 409.482 4.400 50 30 HIEAHM CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Cl)c([O-])c(OC)c3)S2)cc1 ZINC000001409388 557259103 /nfs/dbraw/zinc/25/91/03/557259103.db2.gz LOXFKSOAUXKBQT-MHWRWJLKSA-N -1 3 404.875 4.345 50 30 HIEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009019387 557819933 /nfs/dbraw/zinc/81/99/33/557819933.db2.gz PJZMUDBCLLSIAF-SFHVURJKSA-N -1 3 421.371 4.212 50 30 HIEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009019387 557819935 /nfs/dbraw/zinc/81/99/35/557819935.db2.gz PJZMUDBCLLSIAF-SFHVURJKSA-N -1 3 421.371 4.212 50 30 HIEAHM COc1ccc(NC(=N)Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[n-]2)cc1 ZINC000013942802 558605257 /nfs/dbraw/zinc/60/52/57/558605257.db2.gz PSRSUMDLVVEZSB-UHFFFAOYSA-N -1 3 415.906 4.195 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(OC)c2)cc1 ZINC000018156893 558832460 /nfs/dbraw/zinc/83/24/60/558832460.db2.gz FMGWXPOAWWMZAA-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(OC)c2)cc1 ZINC000018156893 558832463 /nfs/dbraw/zinc/83/24/63/558832463.db2.gz FMGWXPOAWWMZAA-JOCHJYFZSA-N -1 3 415.445 4.487 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)cc1OC ZINC000013653791 558850879 /nfs/dbraw/zinc/85/08/79/558850879.db2.gz XJDVPTLSFIOCGR-PXNCGERRSA-N -1 3 409.482 4.400 50 30 HIEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC(C)CC3)C2=O)c(OC)c1 ZINC000013653743 558850975 /nfs/dbraw/zinc/85/09/75/558850975.db2.gz OUDWCQGYNVLRIJ-UUYOSTAYSA-N -1 3 409.482 4.258 50 30 HIEAHM CCCCCCCNC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(C)cc1)c1ccco1 ZINC000101669046 560798244 /nfs/dbraw/zinc/79/82/44/560798244.db2.gz WVIGXGAPCQSKOO-LJQANCHMSA-N -1 3 406.548 4.084 50 30 HIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000102862864 560832310 /nfs/dbraw/zinc/83/23/10/560832310.db2.gz QYFPSMJSAYCXJE-MRJHHRETSA-N -1 3 403.409 4.461 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102878932 560833493 /nfs/dbraw/zinc/83/34/93/560833493.db2.gz YPSKDGKJARINJQ-WOOAAIBNSA-N -1 3 420.490 4.395 50 30 HIEAHM COc1ccccc1N=C1C=C([N-]S(=O)(=O)c2cccs2)c2ccccc2C1=O ZINC000100822446 560850974 /nfs/dbraw/zinc/85/09/74/560850974.db2.gz MGPPTKVZQFSETJ-QJOMJCCJSA-N -1 3 424.503 4.127 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(OC)cc3)C2)cc1 ZINC000012407374 568711785 /nfs/dbraw/zinc/71/17/85/568711785.db2.gz XFKLBKDCJYFOQF-QVKFZJNVSA-N -1 3 418.453 4.066 50 30 HIEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccccc4)CC(=O)C32)c(OC)c1 ZINC000012408573 568712292 /nfs/dbraw/zinc/71/22/92/568712292.db2.gz RKHJBAJUNGIJNO-SPLOXXLWSA-N -1 3 418.453 4.066 50 30 HIEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccccc4)CC(=O)C32)c(OC)c1 ZINC000012408570 568712406 /nfs/dbraw/zinc/71/24/06/568712406.db2.gz RKHJBAJUNGIJNO-QKKBWIMNSA-N -1 3 418.453 4.066 50 30 HIEAHM COc1ccc([N-]S(=O)(=O)c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1 ZINC000001024233 568763346 /nfs/dbraw/zinc/76/33/46/568763346.db2.gz MRXPVZNUMFKYQT-UHFFFAOYSA-N -1 3 405.435 4.032 50 30 HIEAHM N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)c1 ZINC000002636010 568792199 /nfs/dbraw/zinc/79/21/99/568792199.db2.gz FZWNFRIHAMRORE-UHFFFAOYSA-N -1 3 411.870 4.265 50 30 HIEAHM Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C#N)cc2)c(C)c1 ZINC000230056892 568805562 /nfs/dbraw/zinc/80/55/62/568805562.db2.gz HPYXJYJECHFNPV-RBZQAINGSA-N -1 3 423.472 4.226 50 30 HIEAHM N#Cc1ccccc1NC(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000006052708 568988436 /nfs/dbraw/zinc/98/84/36/568988436.db2.gz GNBQPDAPNIPHJT-UHFFFAOYSA-N -1 3 410.430 4.142 50 30 HIEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2sccc2[C@H]1c1cccs1 ZINC000008778372 571118522 /nfs/dbraw/zinc/11/85/22/571118522.db2.gz SGONILQWDFZREG-NRFANRHFSA-N -1 3 423.563 4.093 50 30 HIEAHM CCOC(=O)c1sc(/N=C/c2cc(Br)cc(OC)c2[O-])c(C#N)c1C ZINC000009934828 571290986 /nfs/dbraw/zinc/29/09/86/571290986.db2.gz JAACBVZYUGWQHU-DNTJNYDQSA-N -1 3 423.288 4.332 50 30 HIEAHM CC(C)n1cc(C=NNc2nnc(SCc3cccc(Br)c3)[n-]2)cn1 ZINC000020910119 519930255 /nfs/dbraw/zinc/93/02/55/519930255.db2.gz JDKPWZNOWVVFOI-CNHKJKLMSA-N -1 3 420.340 4.083 50 30 HIEAHM CC(C)n1cc(C=[NH+][N-]c2nnc(SCc3cccc(Br)c3)[n-]2)cn1 ZINC000020910119 519930262 /nfs/dbraw/zinc/93/02/62/519930262.db2.gz JDKPWZNOWVVFOI-CNHKJKLMSA-N -1 3 420.340 4.083 50 30 HIEAHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)c([O-])c1 ZINC000002352513 557339587 /nfs/dbraw/zinc/33/95/87/557339587.db2.gz XVKLZXSQQCLCRP-CIAFOILYSA-N -1 3 401.923 4.321 50 30 HIEAHM CC/C(=N/[N-]S(=O)(=O)c1cc(OC)ccc1OC)c1ccc([C@@H](C)CC)cc1 ZINC000017082913 558815348 /nfs/dbraw/zinc/81/53/48/558815348.db2.gz UNMSFMDUYTVQNO-RHNCAKJLSA-N -1 3 404.532 4.310 50 30 HIEAHM COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC[C@@H]3C)C2=O)cc1 ZINC000013653820 558851115 /nfs/dbraw/zinc/85/11/15/558851115.db2.gz GGSMOFWEZDPHKD-MNAFEPAFSA-N -1 3 407.466 4.169 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000100302876 559193688 /nfs/dbraw/zinc/19/36/88/559193688.db2.gz ZFUUNIQSUBNLDS-HOGKFDNTSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)cc1OC ZINC000100302876 559193690 /nfs/dbraw/zinc/19/36/90/559193690.db2.gz ZFUUNIQSUBNLDS-HOGKFDNTSA-N -1 3 415.445 4.330 50 30 HIEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1cccnc1 ZINC000018199757 560783859 /nfs/dbraw/zinc/78/38/59/560783859.db2.gz CWDCOANPEPCYPJ-KKSFZXQISA-N -1 3 424.460 4.112 50 30 HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000102539859 560814031 /nfs/dbraw/zinc/81/40/31/560814031.db2.gz SSAQPQIWTNVZDH-HOGKFDNTSA-N -1 3 415.445 4.330 50 30 HIEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(OC)cc2)cc1 ZINC000102539859 560814033 /nfs/dbraw/zinc/81/40/33/560814033.db2.gz SSAQPQIWTNVZDH-HOGKFDNTSA-N -1 3 415.445 4.330 50 30 HIEAHM C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccccc1[O-] ZINC000002853216 568510055 /nfs/dbraw/zinc/51/00/55/568510055.db2.gz UBWPXEYINHJTAI-UHFFFAOYSA-N -1 3 412.540 4.289 50 30 HIEAHM N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1cccc([O-])c1 ZINC000020840568 568644513 /nfs/dbraw/zinc/64/45/13/568644513.db2.gz JDZNGMLJFZXPIK-UHFFFAOYSA-N -1 3 420.881 4.408 50 30 HIEAHM Cc1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)ccc1[N+](=O)[O-] ZINC000005864014 568826653 /nfs/dbraw/zinc/82/66/53/568826653.db2.gz VNKQIFVZDLRSMZ-UHFFFAOYSA-N -1 3 414.512 4.232 50 30 HIEAHM Cc1nc2sc3c(c2c([N-]N=C2C(=O)Nc4ccc([N+](=O)[O-])cc42)n1)CCCC3 ZINC000006234697 569034232 /nfs/dbraw/zinc/03/42/32/569034232.db2.gz MUPAPYAAZAOPMW-UHFFFAOYSA-N -1 3 408.443 4.205 50 30 HIEAHM COc1ccc(N=C2S/C(=C\c3cc(Br)ccc3[O-])C(=O)N2C)cc1 ZINC000252598892 569296638 /nfs/dbraw/zinc/29/66/38/569296638.db2.gz DEBSUTWVPDQIKN-UDIJICLVSA-N -1 3 419.300 4.397 50 30 HIEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1ccccc1Br ZINC000002431430 569399180 /nfs/dbraw/zinc/39/91/80/569399180.db2.gz SKEWYKPZGKDRAW-WQRHYEAKSA-N -1 3 400.272 4.367 50 30 HIEAHM CCOc1ccc2c(c1)s/c(=N\N=C\c1cc(Br)ccc1[O-])n2C ZINC000009519994 571265643 /nfs/dbraw/zinc/26/56/43/571265643.db2.gz UYVPVWBTDAJZLX-HCDAPJTOSA-N -1 3 406.305 4.041 50 30 HIEAHM COc1ccccc1[C@@H]1[N-]c2nonc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C21 ZINC000040266953 524761111 /nfs/dbraw/zinc/76/11/11/524761111.db2.gz SCPWKMKQYHDSRG-XCLFUZPHSA-N -1 3 406.417 4.197 50 30 HIEAHM N#CC(=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2[nH]1 ZINC000105888684 526504804 /nfs/dbraw/zinc/50/48/04/526504804.db2.gz CHIOGLDLLODXAU-ZMRQUTOFSA-N -1 3 400.463 4.048 50 30 HIEAHM O=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000009014997 557819392 /nfs/dbraw/zinc/81/93/92/557819392.db2.gz ARMYTVPRTHJAQN-HXUWFJFHSA-N -1 3 400.390 4.378 50 30 HIEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009019386 557819943 /nfs/dbraw/zinc/81/99/43/557819943.db2.gz PJZMUDBCLLSIAF-GOSISDBHSA-N -1 3 421.371 4.212 50 30 HIEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009019386 557819945 /nfs/dbraw/zinc/81/99/45/557819945.db2.gz PJZMUDBCLLSIAF-GOSISDBHSA-N -1 3 421.371 4.212 50 30 HIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016975035 558811016 /nfs/dbraw/zinc/81/10/16/558811016.db2.gz RFWDKHYWTWARBD-FQEVSTJZSA-N -1 3 415.405 4.081 50 30 HIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016975027 558811022 /nfs/dbraw/zinc/81/10/22/558811022.db2.gz RFWDKHYWTWARBD-HXUWFJFHSA-N -1 3 415.405 4.081 50 30 HIEAHM COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)cc1 ZINC000013653582 558850800 /nfs/dbraw/zinc/85/08/00/558850800.db2.gz YYGORXICUBVULP-RANIVTSPSA-N -1 3 407.466 4.027 50 30 HIEAHM CC1(C)SC(=S)N(/N=C/c2cccs2)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000004794985 559066286 /nfs/dbraw/zinc/06/62/86/559066286.db2.gz DQKYBXLLMNAMGT-XWAFYUISSA-N -1 3 412.606 4.254 50 30 HIEAHM Cc1ccc([O-])c(/N=C/c2cccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)c1 ZINC000003113309 559189587 /nfs/dbraw/zinc/18/95/87/559189587.db2.gz QOWNCAIDUNSOJO-WSDLNYQXSA-N -1 3 421.365 4.487 50 30 HIEAHM C=CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc(OCC)cc3)on2)nc1C ZINC000011915133 559267794 /nfs/dbraw/zinc/26/77/94/559267794.db2.gz OESZSARGWBKHBM-UHFFFAOYSA-N -1 3 413.455 4.100 50 30 HIEAHM COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O ZINC000017835374 560094374 /nfs/dbraw/zinc/09/43/74/560094374.db2.gz CPHZVLHSTZSKKX-JOCHJYFZSA-N -1 3 415.445 4.492 50 30 biogenic,in-vitro HIEAHM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)ccc1O ZINC000017835374 560094375 /nfs/dbraw/zinc/09/43/75/560094375.db2.gz CPHZVLHSTZSKKX-JOCHJYFZSA-N -1 3 415.445 4.492 50 30 biogenic,in-vitro HIEAHM COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC(C)CC3)C2=O)cc1 ZINC000017245918 560705417 /nfs/dbraw/zinc/70/54/17/560705417.db2.gz CGAQMPSMRPVFTK-BKUYFWCQSA-N -1 3 407.466 4.027 50 30 HIEAHM COc1cccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC ZINC000018196515 560782703 /nfs/dbraw/zinc/78/27/03/560782703.db2.gz CVRQVBQFFDGSPV-GTNSWQLSSA-N -1 3 423.494 4.152 50 30 HIEAHM COc1cccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC ZINC000018196515 560782705 /nfs/dbraw/zinc/78/27/05/560782705.db2.gz CVRQVBQFFDGSPV-GTNSWQLSSA-N -1 3 423.494 4.152 50 30 HIEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1 ZINC000102713639 560823110 /nfs/dbraw/zinc/82/31/10/560823110.db2.gz RKCJGWAHAUYWTL-JBCNATCCSA-N -1 3 418.449 4.398 50 30 HIEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102799143 560828190 /nfs/dbraw/zinc/82/81/90/560828190.db2.gz HCJFWSSUSURGJI-MRJHHRETSA-N -1 3 403.409 4.461 50 30 HIEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000104146411 560848916 /nfs/dbraw/zinc/84/89/16/560848916.db2.gz WFYCZGRAEONMMF-MRJHHRETSA-N -1 3 403.409 4.461 50 30 HIEAHM CSc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000095483061 568634996 /nfs/dbraw/zinc/63/49/96/568634996.db2.gz FILWHYVYYNFMSI-IBGZPJMESA-N -1 3 403.507 4.452 50 30 HIEAHM COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000012391086 568695588 /nfs/dbraw/zinc/69/55/88/568695588.db2.gz IALFTBQCBIGBPX-JLTOFOAXSA-N -1 3 406.417 4.197 50 30 HIEAHM O=C1C[C@@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@H](c3ccc(O)cc3)C12 ZINC000012391689 568696100 /nfs/dbraw/zinc/69/61/00/568696100.db2.gz ABXOXHZYVKDATD-ORAYPTAESA-N -1 3 408.845 4.408 50 30 HIEAHM O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3nonc3[N-][C@@H](c3ccc(O)cc3)C12 ZINC000012391690 568696453 /nfs/dbraw/zinc/69/64/53/568696453.db2.gz ABXOXHZYVKDATD-YJYMSZOUSA-N -1 3 408.845 4.408 50 30 HIEAHM COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cccc(OC)c3)C2)cc1 ZINC000012408424 568712481 /nfs/dbraw/zinc/71/24/81/568712481.db2.gz GKFMTDLMGJYULE-BTYIYWSLSA-N -1 3 418.453 4.066 50 30 HIEAHM CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000019684248 569428385 /nfs/dbraw/zinc/42/83/85/569428385.db2.gz CJJIZPGNBSYIAS-UHFFFAOYSA-N -1 3 421.419 4.242 50 30 HIEAHM CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc(Br)c1[O-] ZINC000009296656 571245935 /nfs/dbraw/zinc/24/59/35/571245935.db2.gz IJTURGYXTPTOKE-XNTDXEJSSA-N -1 3 419.300 4.445 50 30 HIEAHM CCOc1cc(/C=C2/S/C(=N/C3CCCC3)NC2=O)cc(Br)c1[O-] ZINC000043080429 520624613 /nfs/dbraw/zinc/62/46/13/520624613.db2.gz HZDHKKUWRIUEMK-NTEUORMPSA-N -1 3 411.321 4.056 50 30 HIEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C2=O)c1OC ZINC000020611527 525767152 /nfs/dbraw/zinc/76/71/52/525767152.db2.gz OHEQYTWSNMRIMD-RANIVTSPSA-N -1 3 409.482 4.258 50 30 HIEAHM CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000004453043 557555975 /nfs/dbraw/zinc/55/59/75/557555975.db2.gz PIOJQTPEBFTPTD-GOSISDBHSA-N -1 3 419.905 4.221 50 30 HIEAHM [O-]c1ccc(Cl)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000008427443 557788203 /nfs/dbraw/zinc/78/82/03/557788203.db2.gz FPKOSPVYMHLRBZ-OEAKJJBVSA-N -1 3 423.908 4.411 50 30 HIEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000009015403 557819691 /nfs/dbraw/zinc/81/96/91/557819691.db2.gz JCSLPJJDXISDHZ-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000009015403 557819692 /nfs/dbraw/zinc/81/96/92/557819692.db2.gz JCSLPJJDXISDHZ-NRFANRHFSA-N -1 3 400.434 4.182 50 30 HIEAHM N=C(Nc1ccc(F)cc1)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[n-]1 ZINC000020350991 558356656 /nfs/dbraw/zinc/35/66/56/558356656.db2.gz CCLORZUHQFXMGQ-UHFFFAOYSA-N -1 3 403.870 4.325 50 30 HIEAHM CCC(=NC[C@@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000015930689 558762548 /nfs/dbraw/zinc/76/25/48/558762548.db2.gz ANCJRZGSDGEEPT-FNMOKXMESA-N -1 3 424.448 4.172 50 30 HIEAHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1ccc(F)cc1 ZINC000016688525 558799954 /nfs/dbraw/zinc/79/99/54/558799954.db2.gz JYQZMFFFOIUWAT-DJKKODMXSA-N -1 3 415.202 4.216 50 30 HIEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O ZINC000005446403 560202148 /nfs/dbraw/zinc/20/21/48/560202148.db2.gz CPHZVLHSTZSKKX-QFIPXVFZSA-N -1 3 415.445 4.492 50 30 biogenic,in-vitro HIEAHM COc1cc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)ccc1O ZINC000005446403 560202149 /nfs/dbraw/zinc/20/21/49/560202149.db2.gz CPHZVLHSTZSKKX-QFIPXVFZSA-N -1 3 415.445 4.492 50 30 biogenic,in-vitro HIEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000018158569 560780178 /nfs/dbraw/zinc/78/01/78/560780178.db2.gz QWWMHXGQMRSADX-HXUWFJFHSA-N -1 3 404.422 4.083 50 30 HIEAHM CN(C)c1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196519 560782719 /nfs/dbraw/zinc/78/27/19/560782719.db2.gz AGPRNUJEBNNVRO-UGSOOPFHSA-N -1 3 406.511 4.201 50 30 HIEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101152669 560787004 /nfs/dbraw/zinc/78/70/04/560787004.db2.gz NAABOMQSKBTHPE-IZNAZMGOSA-N -1 3 406.316 4.103 50 30 HIEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)c(OC)c1 ZINC000012322907 568471200 /nfs/dbraw/zinc/47/12/00/568471200.db2.gz MIPUWJARNBMVMA-JEOXALJRSA-N -1 3 424.482 4.128 50 30 HIEAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C#N)c3)c2)cc1 ZINC000002657635 568798163 /nfs/dbraw/zinc/79/81/63/568798163.db2.gz RXTQASKWEJXAAB-UHFFFAOYSA-N -1 3 405.479 4.228 50 30 HIEAHM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000004312744 568961343 /nfs/dbraw/zinc/96/13/43/568961343.db2.gz OUUPSQVMZIDSRY-FQEVSTJZSA-N -1 3 400.390 4.378 50 30 HIEAHM C=CCSc1nnc2c(n1)O[C@@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(Cl)cc21 ZINC000008397000 568978602 /nfs/dbraw/zinc/97/86/02/568978602.db2.gz YFYMBFMMDZBBQK-HXUWFJFHSA-N -1 3 423.885 4.080 50 30 HIEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1 ZINC000006780859 569120419 /nfs/dbraw/zinc/12/04/19/569120419.db2.gz QTTDZEYRRLKHLY-JOCHJYFZSA-N -1 3 412.445 4.429 50 30 HIEAHM C=CCc1ccccc1OCCSc1nc(-c2ccc(C)cc2)nc2cc(=O)[n-]n21 ZINC000006915728 569181104 /nfs/dbraw/zinc/18/11/04/569181104.db2.gz RZCYUWYORNSYOW-UHFFFAOYSA-N -1 3 418.522 4.293 50 30 HIEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000016973090 569269631 /nfs/dbraw/zinc/26/96/31/569269631.db2.gz KORSRGSVPLWDNL-HXUWFJFHSA-N -1 3 415.405 4.081 50 30 HIEAHM Cc1ccc(N=Cc2cccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)c([O-])c1 ZINC000252617106 569301599 /nfs/dbraw/zinc/30/15/99/569301599.db2.gz KMKDFOIGYRJBMT-UHFFFAOYSA-N -1 3 421.365 4.487 50 30 HIEAHM