smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(Cl)cccc1CN=Nc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 ZINC000013475905 526326713 /nfs/dbraw/zinc/32/67/13/526326713.db2.gz MEXSSPNEFHXYTE-DHRITJCHSA-N -1 1 428.883 4.833 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000000635177 555516736 /nfs/dbraw/zinc/51/67/36/555516736.db2.gz YUOONUZOOWRHAE-MRXNPFEDSA-N -1 1 446.315 4.936 50 30 IJEAMM Cc1cc2sc(N3C(=O)C(=O)C(=C([O-])c4ccco4)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000000796079 555557979 /nfs/dbraw/zinc/55/79/79/555557979.db2.gz SCPYYPRKOOSVKU-HXUWFJFHSA-N -1 1 446.484 4.995 50 30 IJEAMM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@H]3c3cccc(O)c3)nc2c(C)c1 ZINC000000796079 555557983 /nfs/dbraw/zinc/55/79/83/555557983.db2.gz SCPYYPRKOOSVKU-HXUWFJFHSA-N -1 1 446.484 4.995 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000001464675 555700886 /nfs/dbraw/zinc/70/08/86/555700886.db2.gz UPYZPVYYEXEJBI-AWEZNQCLSA-N -1 1 436.276 4.529 50 30 IJEAMM CC(Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)=C1C(=O)c2ccccc2C1=O ZINC000002561924 555787638 /nfs/dbraw/zinc/78/76/38/555787638.db2.gz BOFQGHASOCYYEU-UHFFFAOYSA-N -1 1 429.316 4.764 50 30 IJEAMM CC[C@@H](C)Sc1nc2c(c(=O)[n-]1)[C@H](c1cccc(OC)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000016345373 556600999 /nfs/dbraw/zinc/60/09/99/556600999.db2.gz YKVSPWSTXCBDND-FZKQIMNGSA-N -1 1 439.581 4.870 50 30 IJEAMM C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000016346066 556601396 /nfs/dbraw/zinc/60/13/96/556601396.db2.gz MOWLBZJXVSWUIR-MRXNPFEDSA-N -1 1 427.957 4.902 50 30 IJEAMM COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(I)c1[O-] ZINC000020228182 557001077 /nfs/dbraw/zinc/00/10/77/557001077.db2.gz JRLPESSNELURAN-AWQFTUOYSA-N -1 1 438.290 4.568 50 30 IJEAMM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000000796051 557204787 /nfs/dbraw/zinc/20/47/87/557204787.db2.gz OSTIQCZHNXHCCC-GOSISDBHSA-N -1 1 436.445 4.664 50 30 IJEAMM C=CCN(C(=O)CSc1nc(CCC)cc(=O)[n-]1)c1nc(-c2ccccc2)cs1 ZINC000014253568 557330425 /nfs/dbraw/zinc/33/04/25/557330425.db2.gz CVLXDXPOMXKZEV-UHFFFAOYSA-N -1 1 426.567 4.570 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000102484107 557330882 /nfs/dbraw/zinc/33/08/82/557330882.db2.gz NBPAWCJTGYKUEV-JBCNATCCSA-N -1 1 434.879 4.678 50 30 IJEAMM COc1ccccc1[C@H]1C(=C([O-])c2ccco2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102537111 557345968 /nfs/dbraw/zinc/34/59/68/557345968.db2.gz GVHDDYWVXCYEEQ-NHFXJNLRSA-N -1 1 446.484 4.833 50 30 IJEAMM COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C([O-])C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102537111 557345970 /nfs/dbraw/zinc/34/59/70/557345970.db2.gz GVHDDYWVXCYEEQ-NHFXJNLRSA-N -1 1 446.484 4.833 50 30 IJEAMM CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)s1 ZINC000102588443 557356374 /nfs/dbraw/zinc/35/63/74/557356374.db2.gz VTHDQQFUDHAIOZ-DPEHCCBOSA-N -1 1 443.575 4.728 50 30 IJEAMM CCCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccccc2)s1 ZINC000102588443 557356379 /nfs/dbraw/zinc/35/63/79/557356379.db2.gz VTHDQQFUDHAIOZ-DPEHCCBOSA-N -1 1 443.575 4.728 50 30 IJEAMM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102613997 557359297 /nfs/dbraw/zinc/35/92/97/557359297.db2.gz PBLVRLKVZVTMEX-MOBKVPTQSA-N -1 1 444.443 4.620 50 30 IJEAMM CCCCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2)s1 ZINC000102622584 557360035 /nfs/dbraw/zinc/36/00/35/557360035.db2.gz PYOBVJKRFMISNQ-IBOXJLQUSA-N -1 1 441.534 4.650 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102628520 557360291 /nfs/dbraw/zinc/36/02/91/557360291.db2.gz WBLHVGDVQJVGJI-ZHHPLPSFSA-N -1 1 447.462 4.859 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102628512 557360400 /nfs/dbraw/zinc/36/04/00/557360400.db2.gz WBLHVGDVQJVGJI-AYWGPLOBSA-N -1 1 447.462 4.859 50 30 IJEAMM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102800192 557390176 /nfs/dbraw/zinc/39/01/76/557390176.db2.gz OZMXIBDQKZBSHF-NHFXJNLRSA-N -1 1 446.484 4.833 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102865909 557404380 /nfs/dbraw/zinc/40/43/80/557404380.db2.gz NYGTUBANFZHFRB-NHFXJNLRSA-N -1 1 434.835 4.875 50 30 IJEAMM COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000009463017 562971480 /nfs/dbraw/zinc/97/14/80/562971480.db2.gz SPYJHOLPYDPFDZ-OAQYLSRUSA-N -1 1 430.416 4.521 50 30 IJEAMM C=CCn1c(Cc2csc(NC(=O)c3cc4cc(C)ccc4nc3C)n2)n[n-]c1=S ZINC000030689029 568865747 /nfs/dbraw/zinc/86/57/47/568865747.db2.gz JESRLOYYDWKLJU-UHFFFAOYSA-N -1 1 436.566 4.591 50 30 IJEAMM CCc1[nH]n(Cc2ccccc2C)c(=O)c1CCNC(=O)c1cc(F)cc(Cl)c1[O-] ZINC000328598895 569318107 /nfs/dbraw/zinc/31/81/07/569318107.db2.gz OTDBNFVZFLKTEO-INIZCTEOSA-N -1 1 431.895 4.612 50 30 IJEAMM N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)cc1 ZINC000003213642 569441823 /nfs/dbraw/zinc/44/18/23/569441823.db2.gz XLUFGPCJIXMKHT-UHFFFAOYSA-N -1 1 445.422 4.630 50 30 IJEAMM CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000008996716 569495861 /nfs/dbraw/zinc/49/58/61/569495861.db2.gz NVKVXFCPCBJFAY-OAQYLSRUSA-N -1 1 436.439 4.694 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008996790 569495907 /nfs/dbraw/zinc/49/59/07/569495907.db2.gz NWRYNBCBRLQHSL-QFIPXVFZSA-N -1 1 432.476 4.898 50 30 IJEAMM C=CCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)s1 ZINC000009088402 569500814 /nfs/dbraw/zinc/50/08/14/569500814.db2.gz YTIAEJTYHYRUOB-HNNXBMFYSA-N -1 1 441.559 4.661 50 30 IJEAMM C=CCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(C)cc2)s1 ZINC000009330934 569522950 /nfs/dbraw/zinc/52/29/50/569522950.db2.gz VXWWXUJYKNMVQC-MRXNPFEDSA-N -1 1 439.518 4.501 50 30 IJEAMM C=CCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(C)cc2)s1 ZINC000009330938 569523022 /nfs/dbraw/zinc/52/30/22/569523022.db2.gz VXWWXUJYKNMVQC-INIZCTEOSA-N -1 1 439.518 4.501 50 30 IJEAMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009359421 569525669 /nfs/dbraw/zinc/52/56/69/569525669.db2.gz DUYFXLFGVVOIQS-NRFANRHFSA-N -1 1 448.406 4.525 50 30 IJEAMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009359419 569525686 /nfs/dbraw/zinc/52/56/86/569525686.db2.gz DUYFXLFGVVOIQS-OAQYLSRUSA-N -1 1 448.406 4.525 50 30 IJEAMM COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nccs2)c1 ZINC000009557327 569546903 /nfs/dbraw/zinc/54/69/03/569546903.db2.gz XQLFXCCEFJMNKW-LJQANCHMSA-N -1 1 432.457 4.681 50 30 IJEAMM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000008904651 556231587 /nfs/dbraw/zinc/23/15/87/556231587.db2.gz IBCMWNCOULMNDC-QFIPXVFZSA-N -1 1 445.446 4.785 50 30 IJEAMM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000008904651 556231590 /nfs/dbraw/zinc/23/15/90/556231590.db2.gz IBCMWNCOULMNDC-QFIPXVFZSA-N -1 1 445.446 4.785 50 30 IJEAMM COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nc(C)c(C)s1 ZINC000009064994 556244572 /nfs/dbraw/zinc/24/45/72/556244572.db2.gz KNRIHXLPQPTOKK-KRWDZBQOSA-N -1 1 426.519 4.613 50 30 IJEAMM COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C([O-])C(=O)N1c1nc(C)c(C)s1 ZINC000009064994 556244574 /nfs/dbraw/zinc/24/45/74/556244574.db2.gz KNRIHXLPQPTOKK-KRWDZBQOSA-N -1 1 426.519 4.613 50 30 IJEAMM COc1ccccc1[C@@H]1c2c(=O)[n-]c(SCc3ccccc3)nc2NC2=C1C(=O)CCC2 ZINC000009283114 556272092 /nfs/dbraw/zinc/27/20/92/556272092.db2.gz NJEOOIHFPZBLPL-FQEVSTJZSA-N -1 1 445.544 4.635 50 30 IJEAMM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000009328508 556282435 /nfs/dbraw/zinc/28/24/35/556282435.db2.gz LVVLFUAAMHPBQR-JOCHJYFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000009328508 556282436 /nfs/dbraw/zinc/28/24/36/556282436.db2.gz LVVLFUAAMHPBQR-JOCHJYFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000009704198 556307249 /nfs/dbraw/zinc/30/72/49/556307249.db2.gz JXFFFUDTDLWZCZ-HXUWFJFHSA-N -1 1 445.544 4.635 50 30 IJEAMM O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(=O)[n-]c(SCc3ccccc3)nc1N2 ZINC000017189622 556672254 /nfs/dbraw/zinc/67/22/54/556672254.db2.gz DNUDYJKPTSAIOM-IBGZPJMESA-N -1 1 431.517 4.745 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000102484116 557330847 /nfs/dbraw/zinc/33/08/47/557330847.db2.gz NBPAWCJTGYKUEV-MRJHHRETSA-N -1 1 434.879 4.678 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102712208 557374063 /nfs/dbraw/zinc/37/40/63/557374063.db2.gz NPMJJBZMVNTQDO-MOBKVPTQSA-N -1 1 432.476 4.741 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102714647 557374973 /nfs/dbraw/zinc/37/49/73/557374973.db2.gz NAGQHJUKYSFJON-HOGKFDNTSA-N -1 1 432.476 4.707 50 30 IJEAMM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102799738 557389787 /nfs/dbraw/zinc/38/97/87/557389787.db2.gz QDBQLIJELKVABC-NHFXJNLRSA-N -1 1 434.835 4.875 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102799738 557389792 /nfs/dbraw/zinc/38/97/92/557389792.db2.gz QDBQLIJELKVABC-NHFXJNLRSA-N -1 1 434.835 4.875 50 30 IJEAMM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(Cl)c2)cc1OC ZINC000102801262 557390902 /nfs/dbraw/zinc/39/09/02/557390902.db2.gz ROFPTKCGVSBWDP-MOBKVPTQSA-N -1 1 449.890 4.984 50 30 IJEAMM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)sc1C ZINC000102858536 557399450 /nfs/dbraw/zinc/39/94/50/557399450.db2.gz CDBFIMIAGKUWQK-GHNGSUTGSA-N -1 1 440.908 4.745 50 30 IJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)sc1C ZINC000102858536 557399452 /nfs/dbraw/zinc/39/94/52/557399452.db2.gz CDBFIMIAGKUWQK-GHNGSUTGSA-N -1 1 440.908 4.745 50 30 IJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2F)sc1C ZINC000102878530 557407047 /nfs/dbraw/zinc/40/70/47/557407047.db2.gz SPYLXBKJSBOHEQ-SELCWUDQSA-N -1 1 426.444 4.664 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000102929836 557413671 /nfs/dbraw/zinc/41/36/71/557413671.db2.gz AEQPVPOADZVJPL-ZHHPLPSFSA-N -1 1 446.503 4.961 50 30 IJEAMM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccccc2)cc1OC ZINC000104136401 557451055 /nfs/dbraw/zinc/45/10/55/557451055.db2.gz BTXXEIQRRMUCAU-MOBKVPTQSA-N -1 1 449.890 4.984 50 30 IJEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000000934484 568638804 /nfs/dbraw/zinc/63/88/04/568638804.db2.gz HZFCUCKSSCESRH-HXUWFJFHSA-N -1 1 449.304 4.935 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc3ccccc32)s1 ZINC000027025991 568939438 /nfs/dbraw/zinc/93/94/38/568939438.db2.gz MTCKKNUSYMIXOX-FQEVSTJZSA-N -1 1 427.485 4.783 50 30 IJEAMM O=C(Oc1cccc(/C=N/c2cc(Cl)ccc2[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003113312 569440373 /nfs/dbraw/zinc/44/03/73/569440373.db2.gz SXHVNWIBPQXURL-SSDVNMTOSA-N -1 1 441.783 4.832 50 30 IJEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000008740717 569472844 /nfs/dbraw/zinc/47/28/44/569472844.db2.gz RKQTUCPODYEVIZ-JOCHJYFZSA-N -1 1 432.476 4.898 50 30 IJEAMM COc1cccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008740758 569472886 /nfs/dbraw/zinc/47/28/86/569472886.db2.gz XARDQSGJHSTVMP-JOCHJYFZSA-N -1 1 448.475 4.562 50 30 IJEAMM COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000008740758 569472887 /nfs/dbraw/zinc/47/28/87/569472887.db2.gz XARDQSGJHSTVMP-JOCHJYFZSA-N -1 1 448.475 4.562 50 30 IJEAMM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000008996187 569495774 /nfs/dbraw/zinc/49/57/74/569495774.db2.gz BEJXUGZULJOSMG-HXUWFJFHSA-N -1 1 449.532 4.725 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000008996187 569495775 /nfs/dbraw/zinc/49/57/75/569495775.db2.gz BEJXUGZULJOSMG-HXUWFJFHSA-N -1 1 449.532 4.725 50 30 IJEAMM C=CCN1c2ccc([N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2OCC(C)(C)C1=O ZINC000009166838 569508914 /nfs/dbraw/zinc/50/89/14/569508914.db2.gz JLRWQRQWLDXLBI-UHFFFAOYSA-N -1 1 442.581 4.659 50 30 IJEAMM COc1cccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009270279 569517639 /nfs/dbraw/zinc/51/76/39/569517639.db2.gz WDLPFJZYVZONPL-KRWDZBQOSA-N -1 1 426.519 4.613 50 30 IJEAMM CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000009320286 569522524 /nfs/dbraw/zinc/52/25/24/569522524.db2.gz JAFGIOLRCVIFAP-SZNDQCEHSA-N -1 1 446.528 4.812 50 30 IJEAMM 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CC(C)(C)c1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000001436961 555696888 /nfs/dbraw/zinc/69/68/88/555696888.db2.gz AVMMFISRHPOLJP-HXUWFJFHSA-N -1 1 447.447 4.663 50 30 IJEAMM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Cl)c([O-])c(OCC)c2)C1=O ZINC000003462838 555935566 /nfs/dbraw/zinc/93/55/66/555935566.db2.gz FYWTZAPCAWNYAE-ATVHPVEESA-N -1 1 445.924 4.988 50 30 IJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009041744 556241872 /nfs/dbraw/zinc/24/18/72/556241872.db2.gz AHQGBDMJZUJCCC-MRXNPFEDSA-N -1 1 441.490 4.513 50 30 IJEAMM COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(F)cc2)c1 ZINC000009271507 556270971 /nfs/dbraw/zinc/27/09/71/556270971.db2.gz VIGHFEIGHPWCDQ-QFIPXVFZSA-N -1 1 433.435 4.626 50 30 IJEAMM Cc1cc(=O)[n-]c(NC(=NC(=O)c2ccccc2)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000013856464 556321059 /nfs/dbraw/zinc/32/10/59/556321059.db2.gz DWEABJKCZAJYDB-UHFFFAOYSA-N -1 1 439.475 4.591 50 30 IJEAMM 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C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000101287418 557267952 /nfs/dbraw/zinc/26/79/52/557267952.db2.gz DSWLGRSFPCNQID-HOGKFDNTSA-N -1 1 446.890 4.926 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102730885 557371499 /nfs/dbraw/zinc/37/14/99/557371499.db2.gz AAYHEUJSSQTUAT-UYTDBDHRSA-N -1 1 435.288 4.978 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102714339 557374396 /nfs/dbraw/zinc/37/43/96/557374396.db2.gz QVAWUGQAMPNHQP-NHFXJNLRSA-N -1 1 438.867 4.661 50 30 IJEAMM O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000102799742 557389801 /nfs/dbraw/zinc/38/98/01/557389801.db2.gz QDBQLIJELKVABC-YDJIHCHBSA-N -1 1 434.835 4.875 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102799742 557389806 /nfs/dbraw/zinc/38/98/06/557389806.db2.gz QDBQLIJELKVABC-YDJIHCHBSA-N -1 1 434.835 4.875 50 30 IJEAMM 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COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012689204 523571211 /nfs/dbraw/zinc/57/12/11/523571211.db2.gz ZXFLLDYWSCSXGV-QGZVFWFLSA-N -1 1 426.881 4.588 50 30 IJEAMM COc1ccccc1[C@H]1C(C(=O)c2ccc3ccccc3c2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000013570867 524802610 /nfs/dbraw/zinc/80/26/10/524802610.db2.gz CAJIWINKXROJJS-QHCPKHFHSA-N -1 1 440.455 4.928 50 30 IJEAMM O=C([O-])CCCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 ZINC000013387789 527579443 /nfs/dbraw/zinc/57/94/43/527579443.db2.gz SDRXCWPXEGGJHJ-FQEVSTJZSA-N -1 1 445.874 4.702 50 30 IJEAMM CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000001202353 555679093 /nfs/dbraw/zinc/67/90/93/555679093.db2.gz URQSZZFTNKTGRR-OAQYLSRUSA-N -1 1 433.895 4.584 50 30 IJEAMM CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2nncs2)cc1 ZINC000008817909 556218431 /nfs/dbraw/zinc/21/84/31/556218431.db2.gz GWCKYFZYMLJEMN-SFHVURJKSA-N -1 1 437.496 4.758 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008837720 556226446 /nfs/dbraw/zinc/22/64/46/556226446.db2.gz ZABZPYWVUBJRCV-SFHVURJKSA-N -1 1 440.908 4.896 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)s1 ZINC000009043031 556242327 /nfs/dbraw/zinc/24/23/27/556242327.db2.gz QZEQDQDERFIUTM-QGZVFWFLSA-N -1 1 425.897 4.591 50 30 IJEAMM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009185712 556250579 /nfs/dbraw/zinc/25/05/79/556250579.db2.gz ZDEPUGOYKDNXOD-QFIPXVFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000009185712 556250581 /nfs/dbraw/zinc/25/05/81/556250581.db2.gz ZDEPUGOYKDNXOD-QFIPXVFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)s1 ZINC000102592407 557357262 /nfs/dbraw/zinc/35/72/62/557357262.db2.gz QDEZFSRFVPQGJB-DPEHCCBOSA-N -1 1 443.937 4.540 50 30 IJEAMM COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(Cl)c2)ccc1O ZINC000102801396 557390955 /nfs/dbraw/zinc/39/09/55/557390955.db2.gz MHRSCWLCSGGACG-JBCNATCCSA-N -1 1 435.863 4.681 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102866088 557404464 /nfs/dbraw/zinc/40/44/64/557404464.db2.gz GABOWALXTHBLET-ZHHPLPSFSA-N -1 1 444.487 4.505 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 ZINC000102881910 557408140 /nfs/dbraw/zinc/40/81/40/557408140.db2.gz RVRGINQXCLKIKC-YDJIHCHBSA-N -1 1 434.517 4.785 50 30 IJEAMM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3ccccc3)sc2c1 ZINC000102932611 557413170 /nfs/dbraw/zinc/41/31/70/557413170.db2.gz WJKBRXZPOGJMOR-WOOAAIBNSA-N -1 1 448.525 4.993 50 30 IJEAMM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4cccs4)[C@@H]3c3ccccc3)sc2c1 ZINC000102932611 557413173 /nfs/dbraw/zinc/41/31/73/557413173.db2.gz WJKBRXZPOGJMOR-WOOAAIBNSA-N -1 1 448.525 4.993 50 30 IJEAMM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c(C)c1 ZINC000006089782 562946134 /nfs/dbraw/zinc/94/61/34/562946134.db2.gz HOEODLNKJVUQIM-QFIPXVFZSA-N -1 1 432.451 4.711 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c(C)c1 ZINC000006089782 562946136 /nfs/dbraw/zinc/94/61/36/562946136.db2.gz HOEODLNKJVUQIM-QFIPXVFZSA-N -1 1 432.451 4.711 50 30 IJEAMM COc1ccccc1[C@@H]1C(=C([O-])c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1 ZINC000009463329 562971503 /nfs/dbraw/zinc/97/15/03/562971503.db2.gz WTKAJEKSYCDIFE-OAQYLSRUSA-N -1 1 430.416 4.521 50 30 IJEAMM COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000009463329 562971505 /nfs/dbraw/zinc/97/15/05/562971505.db2.gz WTKAJEKSYCDIFE-OAQYLSRUSA-N -1 1 430.416 4.521 50 30 IJEAMM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000001474124 568822179 /nfs/dbraw/zinc/82/21/79/568822179.db2.gz IZGGDNJNFCHEBB-KRWDZBQOSA-N -1 1 439.562 4.988 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000001474124 568822180 /nfs/dbraw/zinc/82/21/80/568822180.db2.gz IZGGDNJNFCHEBB-KRWDZBQOSA-N -1 1 439.562 4.988 50 30 IJEAMM CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(N)cc2O)cc1 ZINC000101017593 568843567 /nfs/dbraw/zinc/84/35/67/568843567.db2.gz GSQFITKLZQVKKY-UHFFFAOYSA-N -1 1 433.574 4.854 50 30 IJEAMM [O-]c1c(Br)cc(C=NN=c2[nH]c3ccccc3s2)cc1Br ZINC000252605818 569194425 /nfs/dbraw/zinc/19/44/25/569194425.db2.gz GMVKDPOJUGMWTJ-UHFFFAOYSA-N -1 1 427.121 4.973 50 30 IJEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000008740718 569472879 /nfs/dbraw/zinc/47/28/79/569472879.db2.gz RKQTUCPODYEVIZ-QFIPXVFZSA-N -1 1 432.476 4.898 50 30 IJEAMM C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000008827736 569477717 /nfs/dbraw/zinc/47/77/17/569477717.db2.gz WXWMUNXPLZKNGF-QFIPXVFZSA-N -1 1 430.460 4.639 50 30 IJEAMM CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000008996717 569495872 /nfs/dbraw/zinc/49/58/72/569495872.db2.gz NVKVXFCPCBJFAY-NRFANRHFSA-N -1 1 436.439 4.694 50 30 IJEAMM CCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009110955 569502251 /nfs/dbraw/zinc/50/22/51/569502251.db2.gz KTGYQRBXTKOOFB-AWEZNQCLSA-N -1 1 447.538 4.634 50 30 IJEAMM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009272881 569518019 /nfs/dbraw/zinc/51/80/19/569518019.db2.gz IXEFLZDEWCBXOM-JOCHJYFZSA-N -1 1 430.435 4.567 50 30 IJEAMM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009302173 569520732 /nfs/dbraw/zinc/52/07/32/569520732.db2.gz ZFDZMNIIDKXQCV-FQEVSTJZSA-N -1 1 446.484 4.989 50 30 IJEAMM COc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009302173 569520733 /nfs/dbraw/zinc/52/07/33/569520733.db2.gz ZFDZMNIIDKXQCV-FQEVSTJZSA-N -1 1 446.484 4.989 50 30 IJEAMM CC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009460827 569536948 /nfs/dbraw/zinc/53/69/48/569536948.db2.gz VZOIKFYJCUVJPL-JOCHJYFZSA-N -1 1 442.427 4.580 50 30 IJEAMM COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nccs2)c1 ZINC000009557328 569546876 /nfs/dbraw/zinc/54/68/76/569546876.db2.gz XQLFXCCEFJMNKW-IBGZPJMESA-N -1 1 432.457 4.681 50 30 IJEAMM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000012487687 520881339 /nfs/dbraw/zinc/88/13/39/520881339.db2.gz GHFDOLDXYAPPCY-JOCHJYFZSA-N -1 1 432.451 4.711 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000012487687 520881350 /nfs/dbraw/zinc/88/13/50/520881350.db2.gz GHFDOLDXYAPPCY-JOCHJYFZSA-N -1 1 432.451 4.711 50 30 IJEAMM COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000013552776 524111562 /nfs/dbraw/zinc/11/15/62/524111562.db2.gz HXECIJTXSOBUIJ-HSZRJFAPSA-N -1 1 440.455 4.928 50 30 IJEAMM CC([O-])=C1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Br)cc1 ZINC000009014874 556241202 /nfs/dbraw/zinc/24/12/02/556241202.db2.gz BZXKFPVSVFNBGH-MRXNPFEDSA-N -1 1 440.215 4.957 50 30 IJEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009186710 556250624 /nfs/dbraw/zinc/25/06/24/556250624.db2.gz UWCAGNHTLPWJOE-HXUWFJFHSA-N -1 1 434.517 4.942 50 30 IJEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000017056787 556654593 /nfs/dbraw/zinc/65/45/93/556654593.db2.gz HEDQRONJLRIXMI-LJQANCHMSA-N -1 1 433.533 4.927 50 30 IJEAMM O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(=O)[n-]c(SCc3ccccc3)nc1N2 ZINC000017189618 556672349 /nfs/dbraw/zinc/67/23/49/556672349.db2.gz DNUDYJKPTSAIOM-LJQANCHMSA-N -1 1 431.517 4.745 50 30 IJEAMM CC(C)Oc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1 ZINC000102369108 557318655 /nfs/dbraw/zinc/31/86/55/557318655.db2.gz IAUQXWDJDFJBGH-LFVOPCPISA-N -1 1 438.480 4.696 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc3ccccc32)s1 ZINC000102485791 557331188 /nfs/dbraw/zinc/33/11/88/557331188.db2.gz WWWCYSAVEZMJJF-MRJHHRETSA-N -1 1 441.512 4.934 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000102505564 557339605 /nfs/dbraw/zinc/33/96/05/557339605.db2.gz GVQABCUZZFYYQO-GHNGSUTGSA-N -1 1 429.259 4.916 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 ZINC000102536359 557345427 /nfs/dbraw/zinc/34/54/27/557345427.db2.gz LHZKGAQBJXYDDG-JBCNATCCSA-N -1 1 436.439 4.537 50 30 IJEAMM CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2nncs2)cc1 ZINC000102800329 557390132 /nfs/dbraw/zinc/39/01/32/557390132.db2.gz RFWDBCJGSVWHQQ-SELCWUDQSA-N -1 1 437.496 4.601 50 30 IJEAMM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(Cl)c2)cc1OC ZINC000102801260 557390972 /nfs/dbraw/zinc/39/09/72/557390972.db2.gz ROFPTKCGVSBWDP-HOGKFDNTSA-N -1 1 449.890 4.984 50 30 IJEAMM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@@H]3c3ccccc3)sc2c1 ZINC000102882381 557408410 /nfs/dbraw/zinc/40/84/10/557408410.db2.gz KHYSJJMFLSVBOI-WOOAAIBNSA-N -1 1 432.457 4.524 50 30 IJEAMM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102931227 557412624 /nfs/dbraw/zinc/41/26/24/557412624.db2.gz MDJWOBLRNRCBCW-MRJHHRETSA-N -1 1 432.407 4.669 50 30 IJEAMM Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102931227 557412627 /nfs/dbraw/zinc/41/26/27/557412627.db2.gz MDJWOBLRNRCBCW-MRJHHRETSA-N -1 1 432.407 4.669 50 30 IJEAMM O=C1C(=O)N(c2ccc(Cl)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000104131907 557451170 /nfs/dbraw/zinc/45/11/70/557451170.db2.gz HIPLPTPOMQSXJU-YDJIHCHBSA-N -1 1 434.835 4.875 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000104131907 557451173 /nfs/dbraw/zinc/45/11/73/557451173.db2.gz HIPLPTPOMQSXJU-YDJIHCHBSA-N -1 1 434.835 4.875 50 30 IJEAMM C=C(C)Cn1c2c(c(=O)[n-]c1=S)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 ZINC000019626648 568854905 /nfs/dbraw/zinc/85/49/05/568854905.db2.gz LIBVJXLBEZKQMB-UHFFFAOYSA-N -1 1 448.392 4.674 50 30 IJEAMM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Br)cc1 ZINC000096592456 569401945 /nfs/dbraw/zinc/40/19/45/569401945.db2.gz LZJHFEAVUDVYHD-IBGZPJMESA-N -1 1 435.277 4.627 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000096592456 569401946 /nfs/dbraw/zinc/40/19/46/569401946.db2.gz LZJHFEAVUDVYHD-IBGZPJMESA-N -1 1 435.277 4.627 50 30 IJEAMM Cc1cc(C(F)F)n2nc(C(=O)[N-]c3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nc2n1 ZINC000002768289 569420827 /nfs/dbraw/zinc/42/08/27/569420827.db2.gz MVCMRWNDBQCTAZ-NSHDSACASA-N -1 1 444.511 4.707 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 ZINC000008818078 569476916 /nfs/dbraw/zinc/47/69/16/569476916.db2.gz QXRKUASQOGUZEZ-FQEVSTJZSA-N -1 1 434.517 4.942 50 30 IJEAMM CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000008827733 569477736 /nfs/dbraw/zinc/47/77/36/569477736.db2.gz NOOPMZSNYSINOC-JOCHJYFZSA-N -1 1 432.476 4.863 50 30 IJEAMM CCCOc1cccc([C@H]2C(=C([O-])c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008895350 569483798 /nfs/dbraw/zinc/48/37/98/569483798.db2.gz BWHPARWRGLQQDP-QFIPXVFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CCCOc1cccc([C@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000008895350 569483799 /nfs/dbraw/zinc/48/37/99/569483799.db2.gz BWHPARWRGLQQDP-QFIPXVFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008997025 569495884 /nfs/dbraw/zinc/49/58/84/569495884.db2.gz GLUFVFRKDQSCMJ-HXUWFJFHSA-N -1 1 438.867 4.818 50 30 IJEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000009014490 569496701 /nfs/dbraw/zinc/49/67/01/569496701.db2.gz GAJVLYFOTOBSKR-HNNXBMFYSA-N -1 1 443.937 4.696 50 30 IJEAMM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009045400 569498074 /nfs/dbraw/zinc/49/80/74/569498074.db2.gz ORLGUUYLGBZGDC-HXUWFJFHSA-N -1 1 446.484 4.989 50 30 IJEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009089297 569500889 /nfs/dbraw/zinc/50/08/89/569500889.db2.gz WKERLKZOKAXRAU-FQEVSTJZSA-N -1 1 449.304 4.935 50 30 IJEAMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009110956 569502258 /nfs/dbraw/zinc/50/22/58/569502258.db2.gz LAPFVZKUBDAKIM-OAQYLSRUSA-N -1 1 448.406 4.525 50 30 IJEAMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009110957 569502281 /nfs/dbraw/zinc/50/22/81/569502281.db2.gz LAPFVZKUBDAKIM-NRFANRHFSA-N -1 1 448.406 4.525 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)s1 ZINC000009120723 569503994 /nfs/dbraw/zinc/50/39/94/569503994.db2.gz GRMWCDDKXIKUFV-MRXNPFEDSA-N -1 1 446.315 4.936 50 30 IJEAMM C=CCN1c2ccc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2OCC(C)(C)C1=O ZINC000009167110 569509013 /nfs/dbraw/zinc/50/90/13/569509013.db2.gz WNKVUNBJTSCLLO-UHFFFAOYSA-N -1 1 428.554 4.548 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009272063 569517840 /nfs/dbraw/zinc/51/78/40/569517840.db2.gz JWEOIZXQQXNMEH-MRXNPFEDSA-N -1 1 441.306 4.689 50 30 IJEAMM CC(C)CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937283 519679775 /nfs/dbraw/zinc/67/97/75/519679775.db2.gz CGLHZYDKWVIUFQ-LJQANCHMSA-N -1 1 448.592 4.980 50 30 IJEAMM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN(C)Cc3ccccc3)C2=O)c1OC ZINC000020611565 525768455 /nfs/dbraw/zinc/76/84/55/525768455.db2.gz VKKHKURFQLFSJF-UCQKPKSFSA-N -1 1 431.488 4.658 50 30 biogenic IJEAMM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1 ZINC000001154187 555657850 /nfs/dbraw/zinc/65/78/50/555657850.db2.gz UZZYXEALCGUJPD-QFIPXVFZSA-N -1 1 432.451 4.791 50 30 IJEAMM 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COc1ccccc1[C@H]1C(=C([O-])c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1 ZINC000009463332 562971576 /nfs/dbraw/zinc/97/15/76/562971576.db2.gz WTKAJEKSYCDIFE-NRFANRHFSA-N -1 1 430.416 4.521 50 30 IJEAMM COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000009463332 562971577 /nfs/dbraw/zinc/97/15/77/562971577.db2.gz WTKAJEKSYCDIFE-NRFANRHFSA-N -1 1 430.416 4.521 50 30 IJEAMM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000006239980 568880771 /nfs/dbraw/zinc/88/07/71/568880771.db2.gz QRXFPYXMJUJVLU-KRWDZBQOSA-N -1 1 426.881 4.588 50 30 IJEAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2nc(C)cc(C)c2C#N)cc1 ZINC000008782065 569475744 /nfs/dbraw/zinc/47/57/44/569475744.db2.gz MLFNUSQGAFXSTI-UHFFFAOYSA-N -1 1 425.535 4.531 50 30 IJEAMM CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000009242542 569514691 /nfs/dbraw/zinc/51/46/91/569514691.db2.gz XZSIRMAQUHRPTF-NRFANRHFSA-N -1 1 436.464 4.846 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009357361 569525638 /nfs/dbraw/zinc/52/56/38/569525638.db2.gz YLQBBGBORWYPKQ-JOCHJYFZSA-N -1 1 444.443 4.695 50 30 IJEAMM COc1ccccc1[C@H]1c2c(=O)[n-]c(SCC(C)C)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009608766 569552219 /nfs/dbraw/zinc/55/22/19/569552219.db2.gz XHRCAWLXWRUXRJ-GOSISDBHSA-N -1 1 439.581 4.727 50 30 IJEAMM CCOCc1c2ccccc2oc1C(=O)[C@@H](C#N)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000040150565 520182460 /nfs/dbraw/zinc/18/24/60/520182460.db2.gz AQALRFNAFMVSFU-OAHLLOKOSA-N -1 1 447.516 4.636 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000012689210 523571826 /nfs/dbraw/zinc/57/18/26/523571826.db2.gz ZXFLLDYWSCSXGV-KRWDZBQOSA-N -1 1 426.881 4.588 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(F)cc2)no1 ZINC000013551838 525050128 /nfs/dbraw/zinc/05/01/28/525050128.db2.gz VOSAZBBBJRYJHT-NRFANRHFSA-N -1 1 436.439 4.692 50 30 IJEAMM O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1n[n-]c(C(F)(F)F)n1 ZINC000012974007 526989678 /nfs/dbraw/zinc/98/96/78/526989678.db2.gz KFXQKHVTCFJKHL-CQSZACIVSA-N -1 1 437.809 4.626 50 30 IJEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000008740255 556206170 /nfs/dbraw/zinc/20/61/70/556206170.db2.gz VNQDKVSOLYWHFS-HSZRJFAPSA-N -1 1 444.487 4.660 50 30 IJEAMM CC(C)Oc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008740767 556206653 /nfs/dbraw/zinc/20/66/53/556206653.db2.gz PKXQGYHYGNTSQR-IBGZPJMESA-N -1 1 438.480 4.852 50 30 IJEAMM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009013477 556240942 /nfs/dbraw/zinc/24/09/42/556240942.db2.gz VSMYBWZADZBSRZ-JOCHJYFZSA-N -1 1 445.446 4.785 50 30 IJEAMM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009013477 556240946 /nfs/dbraw/zinc/24/09/46/556240946.db2.gz VSMYBWZADZBSRZ-JOCHJYFZSA-N -1 1 445.446 4.785 50 30 IJEAMM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000009313316 556280317 /nfs/dbraw/zinc/28/03/17/556280317.db2.gz FQCFGEMCSAOZGA-LJQANCHMSA-N -1 1 435.277 4.627 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009313316 556280322 /nfs/dbraw/zinc/28/03/22/556280322.db2.gz FQCFGEMCSAOZGA-LJQANCHMSA-N -1 1 435.277 4.627 50 30 IJEAMM CC/N=C1/S/C(=C/c2cc(OCC)c([O-])c(Cl)c2Br)C(=O)N1CC ZINC000013881442 556326348 /nfs/dbraw/zinc/32/63/48/556326348.db2.gz NCXDPZQEQOSEOE-BNGMRHCJSA-N -1 1 433.755 4.519 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(F)cc2)s1 ZINC000016741840 556635809 /nfs/dbraw/zinc/63/58/09/556635809.db2.gz KAMHHXGZRMSDIQ-GOSISDBHSA-N -1 1 435.436 4.515 50 30 IJEAMM CCOc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000000796050 557204922 /nfs/dbraw/zinc/20/49/22/557204922.db2.gz OSTIQCZHNXHCCC-SFHVURJKSA-N -1 1 436.445 4.664 50 30 IJEAMM CC(C)Oc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102368815 557318259 /nfs/dbraw/zinc/31/82/59/557318259.db2.gz ZPAVAXIBKZURSV-MOBKVPTQSA-N -1 1 432.451 4.634 50 30 IJEAMM Cc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102368721 557318332 /nfs/dbraw/zinc/31/83/32/557318332.db2.gz ZQEBLLGGILAWHY-NHFXJNLRSA-N -1 1 434.517 4.865 50 30 IJEAMM Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000102368721 557318333 /nfs/dbraw/zinc/31/83/33/557318333.db2.gz ZQEBLLGGILAWHY-NHFXJNLRSA-N -1 1 434.517 4.865 50 30 IJEAMM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000102369352 557318641 /nfs/dbraw/zinc/31/86/41/557318641.db2.gz FTQKMJHFXMDVJQ-NHFXJNLRSA-N -1 1 449.532 4.568 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000102369352 557318645 /nfs/dbraw/zinc/31/86/45/557318645.db2.gz FTQKMJHFXMDVJQ-NHFXJNLRSA-N -1 1 449.532 4.568 50 30 IJEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)s1 ZINC000102592411 557357215 /nfs/dbraw/zinc/35/72/15/557357215.db2.gz QDEZFSRFVPQGJB-IDTYTIONSA-N -1 1 443.937 4.540 50 30 IJEAMM COc1ccccc1[C@@H]1C(C(=O)c2ccc3ccccc3c2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000102727494 557370353 /nfs/dbraw/zinc/37/03/53/557370353.db2.gz WQHCTEIBJMKBRV-ZHHPLPSFSA-N -1 1 440.455 4.771 50 30 IJEAMM CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)c1 ZINC000102715384 557374943 /nfs/dbraw/zinc/37/49/43/557374943.db2.gz VEMGJBFFOOHGIA-MRJHHRETSA-N -1 1 436.439 4.537 50 30 IJEAMM COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000102716973 557375210 /nfs/dbraw/zinc/37/52/10/557375210.db2.gz PTIIHZGVJZQKFD-WOOAAIBNSA-N -1 1 432.457 4.524 50 30 IJEAMM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000100439833 557403379 /nfs/dbraw/zinc/40/33/79/557403379.db2.gz FERMSYRMVBCJOY-NHFXJNLRSA-N -1 1 434.835 4.875 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000100439833 557403381 /nfs/dbraw/zinc/40/33/81/557403381.db2.gz FERMSYRMVBCJOY-NHFXJNLRSA-N -1 1 434.835 4.875 50 30 IJEAMM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c(C)c1 ZINC000006089785 562946150 /nfs/dbraw/zinc/94/61/50/562946150.db2.gz HOEODLNKJVUQIM-JOCHJYFZSA-N -1 1 432.451 4.711 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c(C)c1 ZINC000006089785 562946151 /nfs/dbraw/zinc/94/61/51/562946151.db2.gz HOEODLNKJVUQIM-JOCHJYFZSA-N -1 1 432.451 4.711 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2cccc(Br)c2)no1 ZINC000008996860 562966513 /nfs/dbraw/zinc/96/65/13/562966513.db2.gz NCDOHHNUURSUIC-INIZCTEOSA-N -1 1 445.294 4.590 50 30 IJEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000001450445 568818065 /nfs/dbraw/zinc/81/80/65/568818065.db2.gz OKRCPKDICPUHSL-HXUWFJFHSA-N -1 1 438.867 4.818 50 30 IJEAMM Cc1onc(-c2ccccc2)c1C(=O)[N-]c1nnc(SCc2ccc(C#N)cc2)s1 ZINC000003332106 569446506 /nfs/dbraw/zinc/44/65/06/569446506.db2.gz NGVJHZSPORXIEW-UHFFFAOYSA-N -1 1 433.518 4.918 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000008827571 569477684 /nfs/dbraw/zinc/47/76/84/569477684.db2.gz LRHLHBMGTWDNNB-FQEVSTJZSA-N -1 1 438.867 4.736 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008996614 569495792 /nfs/dbraw/zinc/49/57/92/569495792.db2.gz SPZKYQHXVIQTHY-JOCHJYFZSA-N -1 1 432.476 4.862 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008997024 569495843 /nfs/dbraw/zinc/49/58/43/569495843.db2.gz GLUFVFRKDQSCMJ-FQEVSTJZSA-N -1 1 438.867 4.818 50 30 IJEAMM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@@H]3c3ccccc3)sc2c1 ZINC000009068813 569500018 /nfs/dbraw/zinc/50/00/18/569500018.db2.gz OPLDPZJJOJFXAC-IBGZPJMESA-N -1 1 432.457 4.681 50 30 IJEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009089298 569500943 /nfs/dbraw/zinc/50/09/43/569500943.db2.gz WKERLKZOKAXRAU-HXUWFJFHSA-N -1 1 449.304 4.935 50 30 IJEAMM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009176064 569509689 /nfs/dbraw/zinc/50/96/89/569509689.db2.gz FAARKKYYBRXDSR-IBGZPJMESA-N -1 1 438.480 4.691 50 30 IJEAMM COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009176064 569509690 /nfs/dbraw/zinc/50/96/90/569509690.db2.gz FAARKKYYBRXDSR-IBGZPJMESA-N -1 1 438.480 4.691 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009272064 569517855 /nfs/dbraw/zinc/51/78/55/569517855.db2.gz JWEOIZXQQXNMEH-INIZCTEOSA-N -1 1 441.306 4.689 50 30 IJEAMM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009508019 569542190 /nfs/dbraw/zinc/54/21/90/569542190.db2.gz DMLYNVUCZZEVEG-QFIPXVFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009508019 569542191 /nfs/dbraw/zinc/54/21/91/569542191.db2.gz DMLYNVUCZZEVEG-QFIPXVFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CC(C)CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000009524323 569544469 /nfs/dbraw/zinc/54/44/69/569544469.db2.gz JCNFOEOLWIRNMR-LJQANCHMSA-N -1 1 438.597 4.539 50 30 IJEAMM CC(C)Sc1nc2c(c(=O)[n-]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009524327 569544489 /nfs/dbraw/zinc/54/44/89/569544489.db2.gz OHWQMJYNIWKMCR-GOSISDBHSA-N -1 1 438.597 4.537 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000013570705 523566445 /nfs/dbraw/zinc/56/64/45/523566445.db2.gz RHIBHUOYLUPQGC-HXUWFJFHSA-N -1 1 438.867 4.736 50 30 IJEAMM COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)CCC(=O)[O-])cc1 ZINC000021722500 525226362 /nfs/dbraw/zinc/22/63/62/525226362.db2.gz YMWYSJIMFLWHDU-RUZDIDTESA-N -1 1 448.519 4.703 50 30 IJEAMM CC[C@H](C)Sc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937296 555586192 /nfs/dbraw/zinc/58/61/92/555586192.db2.gz CMYRDBALZSJNJN-UGSOOPFHSA-N -1 1 434.565 4.733 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006444686 556087999 /nfs/dbraw/zinc/08/79/99/556087999.db2.gz NVQOBTFQRFFQNW-FQEVSTJZSA-N -1 1 449.532 4.761 50 30 IJEAMM COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000008738648 556205501 /nfs/dbraw/zinc/20/55/01/556205501.db2.gz VNQDKVSOLYWHFS-QHCPKHFHSA-N -1 1 444.487 4.660 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1Cl ZINC000009350325 556284343 /nfs/dbraw/zinc/28/43/43/556284343.db2.gz RBGJVPBRNGEWNY-LJQANCHMSA-N -1 1 442.830 4.567 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000017057882 556654621 /nfs/dbraw/zinc/65/46/21/556654621.db2.gz LEUKCEREMWSKDX-KRWDZBQOSA-N -1 1 425.897 4.591 50 30 IJEAMM 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COc1cc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(Cl)c2)ccc1O ZINC000018067907 556682778 /nfs/dbraw/zinc/68/27/78/556682778.db2.gz IZWFUEJZLDIMEG-OAQYLSRUSA-N -1 1 435.863 4.837 50 30 IJEAMM C/C(=N/[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(NC(=O)C(C)(C)C)c1 ZINC000019635496 556834867 /nfs/dbraw/zinc/83/48/67/556834867.db2.gz OZFIWPPZCJBNBF-FMCGGJTJSA-N -1 1 442.368 4.681 50 30 IJEAMM O=C([O-])CN=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1 ZINC000033362828 557135624 /nfs/dbraw/zinc/13/56/24/557135624.db2.gz VUBRHJODHJLCIB-HZNCDDNJSA-N -1 1 441.531 4.861 50 30 IJEAMM C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101294421 557269840 /nfs/dbraw/zinc/26/98/40/557269840.db2.gz NETXJSACVRRLNH-JBCNATCCSA-N -1 1 446.528 4.951 50 30 IJEAMM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000101503822 557290135 /nfs/dbraw/zinc/29/01/35/557290135.db2.gz SBHDJGXRNFMJOT-HOGKFDNTSA-N -1 1 446.890 4.925 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000102374112 557321102 /nfs/dbraw/zinc/32/11/02/557321102.db2.gz DOSPTHNIVLAMQZ-HOGKFDNTSA-N -1 1 432.476 4.705 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102539904 557346614 /nfs/dbraw/zinc/34/66/14/557346614.db2.gz DNFNOPFKYSIWDO-NHFXJNLRSA-N -1 1 434.835 4.875 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000102519977 557351379 /nfs/dbraw/zinc/35/13/79/557351379.db2.gz ZAIQTVAWLOBDIU-HOGKFDNTSA-N -1 1 432.476 4.570 50 30 IJEAMM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102521092 557352581 /nfs/dbraw/zinc/35/25/81/557352581.db2.gz OGCGODNOQIMXPG-LFVOPCPISA-N -1 1 438.480 4.534 50 30 IJEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102521092 557352584 /nfs/dbraw/zinc/35/25/84/557352584.db2.gz OGCGODNOQIMXPG-LFVOPCPISA-N -1 1 438.480 4.534 50 30 IJEAMM CCCCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)s1 ZINC000102622589 557360023 /nfs/dbraw/zinc/36/00/23/557360023.db2.gz PYOBVJKRFMISNQ-UYTDBDHRSA-N -1 1 441.534 4.650 50 30 IJEAMM Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc3ccccc32)s1 ZINC000102693533 557364582 /nfs/dbraw/zinc/36/45/82/557364582.db2.gz VXZKNDCZJQQXBV-NHFXJNLRSA-N -1 1 445.475 4.765 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc3ccccc32)s1 ZINC000102693533 557364586 /nfs/dbraw/zinc/36/45/86/557364586.db2.gz VXZKNDCZJQQXBV-NHFXJNLRSA-N -1 1 445.475 4.765 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102696096 557364604 /nfs/dbraw/zinc/36/46/04/557364604.db2.gz KFBDUFQJFUDAOZ-MRJHHRETSA-N -1 1 436.439 4.537 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102797336 557388807 /nfs/dbraw/zinc/38/88/07/557388807.db2.gz NPOASZLNGVPQFF-NHFXJNLRSA-N -1 1 449.532 4.605 50 30 IJEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102872990 557395883 /nfs/dbraw/zinc/39/58/83/557395883.db2.gz NQHZVVLRZIODJZ-YDJIHCHBSA-N -1 1 434.517 4.785 50 30 IJEAMM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102863290 557403266 /nfs/dbraw/zinc/40/32/66/557403266.db2.gz RYHHPLZCCNJREB-MRJHHRETSA-N -1 1 432.407 4.669 50 30 IJEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102863290 557403268 /nfs/dbraw/zinc/40/32/68/557403268.db2.gz RYHHPLZCCNJREB-MRJHHRETSA-N -1 1 432.407 4.669 50 30 IJEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)c1 ZINC000102895622 557406449 /nfs/dbraw/zinc/40/64/49/557406449.db2.gz CNOTUXLAJJLDPQ-NHFXJNLRSA-N -1 1 446.484 4.833 50 30 IJEAMM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Cl)c([O-])c(OCC)c2)C1=O ZINC000103771487 557441456 /nfs/dbraw/zinc/44/14/56/557441456.db2.gz FYWTZAPCAWNYAE-SFQUDFHCSA-N -1 1 445.924 4.988 50 30 IJEAMM O=C(c1ccco1)C1=C([O-])C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(F)c1 ZINC000008837084 562965192 /nfs/dbraw/zinc/96/51/92/562965192.db2.gz MKLJLPCLXLXJEF-GOSISDBHSA-N -1 1 438.411 4.950 50 30 IJEAMM O=C(c1ccco1)C1=C([O-])C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(F)c1 ZINC000008899841 562965877 /nfs/dbraw/zinc/96/58/77/562965877.db2.gz MKLJLPCLXLXJEF-SFHVURJKSA-N -1 1 438.411 4.950 50 30 IJEAMM C=CCN1C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)[N-]C1=S ZINC000013751380 568824352 /nfs/dbraw/zinc/82/43/52/568824352.db2.gz POSKLCKKGFGZHH-QGOAFFKASA-N -1 1 437.952 4.556 50 30 IJEAMM N#Cc1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)c1 ZINC000002646238 569414260 /nfs/dbraw/zinc/41/42/60/569414260.db2.gz KZNALWZCGMIWEX-UHFFFAOYSA-N -1 1 446.315 4.918 50 30 IJEAMM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc([O-])c(Br)c2)C1=O ZINC000008395911 569463241 /nfs/dbraw/zinc/46/32/41/569463241.db2.gz KGOHBNIEKZBZLI-WJDWOHSUSA-N -1 1 446.322 4.698 50 30 IJEAMM COc1cccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000008817743 569476974 /nfs/dbraw/zinc/47/69/74/569476974.db2.gz XNBTYCDVHUKWRI-LJQANCHMSA-N -1 1 438.480 4.691 50 30 IJEAMM COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2nc(C)c(C)s2)c1 ZINC000008817743 569476975 /nfs/dbraw/zinc/47/69/75/569476975.db2.gz XNBTYCDVHUKWRI-LJQANCHMSA-N -1 1 438.480 4.691 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008896072 569483891 /nfs/dbraw/zinc/48/38/91/569483891.db2.gz YCCDVMDERNHIMB-NRFANRHFSA-N -1 1 436.439 4.694 50 30 IJEAMM Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009071230 569500075 /nfs/dbraw/zinc/50/00/75/569500075.db2.gz OVMQLEUSGHEIMQ-MRXNPFEDSA-N -1 1 441.490 4.513 50 30 IJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009071230 569500076 /nfs/dbraw/zinc/50/00/76/569500076.db2.gz OVMQLEUSGHEIMQ-MRXNPFEDSA-N -1 1 441.490 4.513 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2F)no1 ZINC000009312678 569521845 /nfs/dbraw/zinc/52/18/45/569521845.db2.gz GGJSGGHKRZVXFJ-OAQYLSRUSA-N -1 1 436.439 4.692 50 30 IJEAMM CC(=O)C1=C(C)Oc2ncn3nc(-c4cc5ccccc5cc4[O-])nc3c2[C@H]1c1ccco1 ZINC000009347873 569524352 /nfs/dbraw/zinc/52/43/52/569524352.db2.gz JQGJUPKMTKKPPJ-NRFANRHFSA-N -1 1 438.443 4.630 50 30 IJEAMM O=C(c1ccco1)C1=C([O-])C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(F)cc1 ZINC000009353877 569524918 /nfs/dbraw/zinc/52/49/18/569524918.db2.gz URSGVUZKLFITHY-SFHVURJKSA-N -1 1 438.411 4.950 50 30 IJEAMM O=C(c1ccco1)C1=C([O-])C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(F)cc1 ZINC000009353879 569524942 /nfs/dbraw/zinc/52/49/42/569524942.db2.gz URSGVUZKLFITHY-GOSISDBHSA-N -1 1 438.411 4.950 50 30 IJEAMM CC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009460828 569536956 /nfs/dbraw/zinc/53/69/56/569536956.db2.gz VZOIKFYJCUVJPL-QFIPXVFZSA-N -1 1 442.427 4.580 50 30 IJEAMM CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000009461133 569537008 /nfs/dbraw/zinc/53/70/08/569537008.db2.gz GXNMVOIXPUFGQF-QFIPXVFZSA-N -1 1 444.443 4.911 50 30 IJEAMM COc1ccccc1[C@@H]1c2c(=O)[n-]c(SCC(C)C)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009608762 569552206 /nfs/dbraw/zinc/55/22/06/569552206.db2.gz XHRCAWLXWRUXRJ-SFHVURJKSA-N -1 1 439.581 4.727 50 30 IJEAMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000702480 555543155 /nfs/dbraw/zinc/54/31/55/555543155.db2.gz BKMZIHRJPRNVII-CQSZACIVSA-N -1 1 436.364 4.999 50 30 IJEAMM CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[n-]c(=O)c1[C@@H]2c1cccnc1 ZINC000000959769 555590996 /nfs/dbraw/zinc/59/09/96/555590996.db2.gz VVFZYRADGDRKPK-LJQANCHMSA-N -1 1 444.560 4.658 50 30 IJEAMM O=C([O-])CCCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000006460645 556089596 /nfs/dbraw/zinc/08/95/96/556089596.db2.gz MIESWRGRCHVPBX-HXUWFJFHSA-N -1 1 427.884 4.563 50 30 IJEAMM CC(C)Oc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008743610 556208145 /nfs/dbraw/zinc/20/81/45/556208145.db2.gz DIJJPGMCGADQCV-JOCHJYFZSA-N -1 1 432.451 4.791 50 30 IJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009041746 556241862 /nfs/dbraw/zinc/24/18/62/556241862.db2.gz AHQGBDMJZUJCCC-INIZCTEOSA-N -1 1 441.490 4.513 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000009122230 556247911 /nfs/dbraw/zinc/24/79/11/556247911.db2.gz VRAIJBVXWFUHLF-INIZCTEOSA-N -1 1 441.306 4.689 50 30 IJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(O)cc2)sc1C ZINC000102536080 557345179 /nfs/dbraw/zinc/34/51/79/557345179.db2.gz TVGDWDDPHYHZSH-GHNGSUTGSA-N -1 1 440.908 4.745 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 ZINC000102594579 557357190 /nfs/dbraw/zinc/35/71/90/557357190.db2.gz VCDMBBYQXKOFMV-AYWGPLOBSA-N -1 1 447.462 4.859 50 30 IJEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102626921 557360414 /nfs/dbraw/zinc/36/04/14/557360414.db2.gz GQWYFYDUNGREQR-NHFXJNLRSA-N -1 1 449.304 4.779 50 30 IJEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102610115 557361045 /nfs/dbraw/zinc/36/10/45/557361045.db2.gz AESCCMOHEQYODF-UYTDBDHRSA-N -1 1 441.534 4.603 50 30 IJEAMM COc1ccc(-c2csc(-c3c([O-])cn(N=Cc4c[nH]c5ccccc45)c3N)n2)cc1 ZINC000102729268 557370823 /nfs/dbraw/zinc/37/08/23/557370823.db2.gz QKXLGVQPBAAMJA-DEDDAGERSA-N -1 1 429.505 4.896 50 30 IJEAMM COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000102716971 557375172 /nfs/dbraw/zinc/37/51/72/557375172.db2.gz PTIIHZGVJZQKFD-LFVOPCPISA-N -1 1 432.457 4.524 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 ZINC000102881906 557408054 /nfs/dbraw/zinc/40/80/54/557408054.db2.gz RVRGINQXCLKIKC-NHFXJNLRSA-N -1 1 434.517 4.785 50 30 IJEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000102882214 557408310 /nfs/dbraw/zinc/40/83/10/557408310.db2.gz KAFFMZKSBCTWIY-LFVOPCPISA-N -1 1 438.480 4.534 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000102882214 557408312 /nfs/dbraw/zinc/40/83/12/557408312.db2.gz KAFFMZKSBCTWIY-LFVOPCPISA-N -1 1 438.480 4.534 50 30 IJEAMM COc1cccc(C(=O)C=C([O-])C(=O)Nc2ccc(Br)c3ccccc23)c1 ZINC000334162604 568783757 /nfs/dbraw/zinc/78/37/57/568783757.db2.gz CFUAEKNEGTYILY-NDENLUEZSA-N -1 1 426.266 4.874 50 30 IJEAMM C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[n-]c(=O)c2[C@H]1c1ccccc1C ZINC000100951280 568803741 /nfs/dbraw/zinc/80/37/41/568803741.db2.gz IGAKEDFZLPSFBI-SFHVURJKSA-N -1 1 425.554 4.531 50 30 IJEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nncs3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000027023698 568939272 /nfs/dbraw/zinc/93/92/72/568939272.db2.gz GRHWPZYEXDDUMA-INIZCTEOSA-N -1 1 446.315 4.936 50 30 IJEAMM 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30 IJEAMM CCOCc1c2ccccc2oc1C(=O)[C@H](C#N)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000040150566 520183548 /nfs/dbraw/zinc/18/35/48/520183548.db2.gz AQALRFNAFMVSFU-HNNXBMFYSA-N -1 1 447.516 4.636 50 30 IJEAMM COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN(C)Cc3ccccc3)C2=O)c1 ZINC000020647449 524799768 /nfs/dbraw/zinc/79/97/68/524799768.db2.gz XJGVJUPZYGTCIR-OYKKKHCWSA-N -1 1 431.488 4.658 50 30 IJEAMM N#C[C@@H](C(=O)c1ccc(N2CCCCC2)cc1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000095456247 526493393 /nfs/dbraw/zinc/49/33/93/526493393.db2.gz FCGDGZZLVSLTNL-SFHVURJKSA-N -1 1 432.549 4.756 50 30 IJEAMM N#C[C@H](C(=O)c1ccc(N2CCCCC2)cc1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000095456246 526506777 /nfs/dbraw/zinc/50/67/77/526506777.db2.gz FCGDGZZLVSLTNL-GOSISDBHSA-N -1 1 432.549 4.756 50 30 IJEAMM Cc1ccc(S(=O)(=O)[N-]C(=O)N(C)c2cc(Cl)ccc2C(=O)c2ccccc2)cc1 ZINC000002582433 555788683 /nfs/dbraw/zinc/78/86/83/555788683.db2.gz PHVGWIZGOIMOSJ-UHFFFAOYSA-N -1 1 442.924 4.619 50 30 IJEAMM 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CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009437151 569534957 /nfs/dbraw/zinc/53/49/57/569534957.db2.gz GMGWTCVGYGFDAK-QFIPXVFZSA-N -1 1 448.475 4.563 50 30 IJEAMM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)c1 ZINC000009461777 569537158 /nfs/dbraw/zinc/53/71/58/569537158.db2.gz ODYFPLWTGGXOIO-HXUWFJFHSA-N -1 1 446.484 4.989 50 30 IJEAMM Cc1cc(Br)c([O-])c(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000009720935 569563301 /nfs/dbraw/zinc/56/33/01/569563301.db2.gz MISSAAPPMRTVHI-LSFURLLWSA-N -1 1 446.223 4.921 50 30 IJEAMM CC(C)Sc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1C(F)(F)F)C1=C(CCCC1=O)N2 ZINC000016361221 519788554 /nfs/dbraw/zinc/78/85/54/519788554.db2.gz RMARYIIBGGLATP-HNNXBMFYSA-N -1 1 435.471 4.854 50 30 IJEAMM CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000001202349 555679086 /nfs/dbraw/zinc/67/90/86/555679086.db2.gz URQSZZFTNKTGRR-NRFANRHFSA-N -1 1 433.895 4.584 50 30 IJEAMM O=C(/C=C/c1ccccc1Cl)c1cc(Br)cc(Br)c(=O)c1[O-] ZINC000008397912 556164512 /nfs/dbraw/zinc/16/45/12/556164512.db2.gz WEZVEUQSHLLHQL-AATRIKPKSA-N -1 1 444.506 4.827 50 30 IJEAMM C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1 ZINC000009122155 556247806 /nfs/dbraw/zinc/24/78/06/556247806.db2.gz PSENJWHLVKUKJA-IBGZPJMESA-N -1 1 436.464 4.630 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000017057879 556654579 /nfs/dbraw/zinc/65/45/79/556654579.db2.gz LEUKCEREMWSKDX-QGZVFWFLSA-N -1 1 425.897 4.591 50 30 IJEAMM O=C1CCCC2=C1[C@H](c1cccs1)c1c(=O)[n-]c(SCc3ccccc3F)nc1N2 ZINC000017177788 556671762 /nfs/dbraw/zinc/67/17/62/556671762.db2.gz OXZGJQPBCXKQKY-SFHVURJKSA-N -1 1 439.537 4.827 50 30 IJEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000102701732 557365691 /nfs/dbraw/zinc/36/56/91/557365691.db2.gz XVQVRCRYVODVRV-ZHHPLPSFSA-N -1 1 444.487 4.504 50 30 IJEAMM 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O=C(C1=C([O-])C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102800776 557390662 /nfs/dbraw/zinc/39/06/62/557390662.db2.gz IVVFFMMBWBXTPC-NHFXJNLRSA-N -1 1 434.835 4.875 50 30 IJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)sc1C ZINC000102878533 557407057 /nfs/dbraw/zinc/40/70/57/557407057.db2.gz SPYLXBKJSBOHEQ-GHNGSUTGSA-N -1 1 426.444 4.664 50 30 IJEAMM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102879092 557407307 /nfs/dbraw/zinc/40/73/07/557407307.db2.gz DYEIMIVIKOYDTP-YDJIHCHBSA-N -1 1 446.484 4.833 50 30 IJEAMM COc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102879092 557407311 /nfs/dbraw/zinc/40/73/11/557407311.db2.gz DYEIMIVIKOYDTP-YDJIHCHBSA-N -1 1 446.484 4.833 50 30 IJEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000102882216 557408525 /nfs/dbraw/zinc/40/85/25/557408525.db2.gz KAFFMZKSBCTWIY-WOOAAIBNSA-N -1 1 438.480 4.534 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000102882216 557408528 /nfs/dbraw/zinc/40/85/28/557408528.db2.gz KAFFMZKSBCTWIY-WOOAAIBNSA-N -1 1 438.480 4.534 50 30 IJEAMM CCc1[nH]n(Cc2ccccc2C)c(=O)c1CCNC(=O)c1cc(F)cc(Cl)c1[O-] ZINC000328598896 569318134 /nfs/dbraw/zinc/31/81/34/569318134.db2.gz OTDBNFVZFLKTEO-MRXNPFEDSA-N -1 1 431.895 4.612 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000002501853 569406119 /nfs/dbraw/zinc/40/61/19/569406119.db2.gz WACVFNOZAPGSHU-LJQANCHMSA-N -1 1 433.533 4.927 50 30 IJEAMM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009176056 569509697 /nfs/dbraw/zinc/50/96/97/569509697.db2.gz FAARKKYYBRXDSR-LJQANCHMSA-N -1 1 438.480 4.691 50 30 IJEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009176056 569509698 /nfs/dbraw/zinc/50/96/98/569509698.db2.gz FAARKKYYBRXDSR-LJQANCHMSA-N -1 1 438.480 4.691 50 30 IJEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)s1 ZINC000009320231 569522568 /nfs/dbraw/zinc/52/25/68/569522568.db2.gz XUEAPCNWRUJFMM-OAHLLOKOSA-N -1 1 443.937 4.696 50 30 IJEAMM CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000009320285 569522584 /nfs/dbraw/zinc/52/25/84/569522584.db2.gz JAFGIOLRCVIFAP-SPLOXXLWSA-N -1 1 446.528 4.812 50 30 IJEAMM COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccccc2)ccc1O ZINC000009379958 569527756 /nfs/dbraw/zinc/52/77/56/569527756.db2.gz UISCJBKKXSBJQP-OAQYLSRUSA-N -1 1 435.863 4.837 50 30 IJEAMM CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000009461132 569536998 /nfs/dbraw/zinc/53/69/98/569536998.db2.gz GXNMVOIXPUFGQF-JOCHJYFZSA-N -1 1 444.443 4.911 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000009463109 569537340 /nfs/dbraw/zinc/53/73/40/569537340.db2.gz GUIUWZXUSKVODN-FQEVSTJZSA-N -1 1 438.842 4.666 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009462851 569537352 /nfs/dbraw/zinc/53/73/52/569537352.db2.gz RCDCFHCBNJQQJH-HSZRJFAPSA-N -1 1 428.488 4.962 50 30 IJEAMM CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000013569267 520432684 /nfs/dbraw/zinc/43/26/84/520432684.db2.gz FHFCIGMRDPYLII-NRFANRHFSA-N -1 1 436.439 4.694 50 30 IJEAMM CC[C@H](C)Sc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937294 555585935 /nfs/dbraw/zinc/58/59/35/555585935.db2.gz CMYRDBALZSJNJN-SCLBCKFNSA-N -1 1 434.565 4.733 50 30 IJEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2ccc(Cl)cc2)o1 ZINC000001134128 555646293 /nfs/dbraw/zinc/64/62/93/555646293.db2.gz DAZRZRACPIZQDP-INIZCTEOSA-N -1 1 443.912 4.999 50 30 IJEAMM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1 ZINC000001154188 555657765 /nfs/dbraw/zinc/65/77/65/555657765.db2.gz UZZYXEALCGUJPD-JOCHJYFZSA-N -1 1 432.451 4.791 50 30 IJEAMM CC(C)Oc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1 ZINC000001154188 555657768 /nfs/dbraw/zinc/65/77/68/555657768.db2.gz UZZYXEALCGUJPD-JOCHJYFZSA-N -1 1 432.451 4.791 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008738019 556204772 /nfs/dbraw/zinc/20/47/72/556204772.db2.gz TVVXNFVELUDSKM-OAQYLSRUSA-N -1 1 436.439 4.692 50 30 IJEAMM COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1nc(C)c(C)s1 ZINC000009064993 556244496 /nfs/dbraw/zinc/24/44/96/556244496.db2.gz KNRIHXLPQPTOKK-QGZVFWFLSA-N -1 1 426.519 4.613 50 30 IJEAMM COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C([O-])C(=O)N1c1nc(C)c(C)s1 ZINC000009064993 556244499 /nfs/dbraw/zinc/24/44/99/556244499.db2.gz KNRIHXLPQPTOKK-QGZVFWFLSA-N -1 1 426.519 4.613 50 30 IJEAMM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Br)cc2)C1=C([O-])c1ccccc1 ZINC000009313315 556280296 /nfs/dbraw/zinc/28/02/96/556280296.db2.gz FQCFGEMCSAOZGA-IBGZPJMESA-N -1 1 435.277 4.627 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009313315 556280301 /nfs/dbraw/zinc/28/03/01/556280301.db2.gz FQCFGEMCSAOZGA-IBGZPJMESA-N -1 1 435.277 4.627 50 30 IJEAMM CCCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1Br)C1=C(CCCC1=O)N2 ZINC000016345755 556601016 /nfs/dbraw/zinc/60/10/16/556601016.db2.gz VVFIYCJBMIZNSO-HNNXBMFYSA-N -1 1 446.370 4.599 50 30 IJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)sc1C ZINC000017179862 557034109 /nfs/dbraw/zinc/03/41/09/557034109.db2.gz QHFQQZQMMQTSOJ-SFHVURJKSA-N -1 1 426.444 4.821 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101069953 557223667 /nfs/dbraw/zinc/22/36/67/557223667.db2.gz DIDIEVUXBIJBPG-IBOXJLQUSA-N -1 1 441.306 4.532 50 30 IJEAMM C=CCSc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccccc2)s1 ZINC000101325238 557273756 /nfs/dbraw/zinc/27/37/56/557273756.db2.gz DHLGFQCUSFMVDE-DPEHCCBOSA-N -1 1 441.559 4.504 50 30 IJEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(OC)cc2)cc1 ZINC000102611034 557358959 /nfs/dbraw/zinc/35/89/59/557358959.db2.gz IKUXGISHKUBTGF-HOGKFDNTSA-N -1 1 449.890 4.984 50 30 IJEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc(Cl)c2)s1 ZINC000102616964 557359323 /nfs/dbraw/zinc/35/93/23/557359323.db2.gz WOILIWUZMYATCG-DPEHCCBOSA-N -1 1 443.937 4.540 50 30 IJEAMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102710115 557367910 /nfs/dbraw/zinc/36/79/10/557367910.db2.gz UZSBBXWOGWIEFH-YDJIHCHBSA-N -1 1 438.867 4.661 50 30 IJEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000102732368 557371821 /nfs/dbraw/zinc/37/18/21/557371821.db2.gz GPIRFCWEXVACIT-YDJIHCHBSA-N -1 1 438.867 4.580 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1C ZINC000102732368 557371824 /nfs/dbraw/zinc/37/18/24/557371824.db2.gz GPIRFCWEXVACIT-YDJIHCHBSA-N -1 1 438.867 4.580 50 30 IJEAMM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102797591 557389088 /nfs/dbraw/zinc/38/90/88/557389088.db2.gz UZSQVNBYKVYNJN-GROYHEBESA-N -1 1 425.535 4.658 50 30 IJEAMM Cc1nnc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102797591 557389092 /nfs/dbraw/zinc/38/90/92/557389092.db2.gz UZSQVNBYKVYNJN-GROYHEBESA-N -1 1 425.535 4.658 50 30 IJEAMM O=C1C(=O)N(c2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1 ZINC000100439772 557403370 /nfs/dbraw/zinc/40/33/70/557403370.db2.gz YBVNZUFHNRNDAC-YDJIHCHBSA-N -1 1 434.835 4.875 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000100439772 557403372 /nfs/dbraw/zinc/40/33/72/557403372.db2.gz YBVNZUFHNRNDAC-YDJIHCHBSA-N -1 1 434.835 4.875 50 30 IJEAMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102882078 557408157 /nfs/dbraw/zinc/40/81/57/557408157.db2.gz GURUIONECLTQPU-WOOAAIBNSA-N -1 1 438.480 4.534 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102882078 557408163 /nfs/dbraw/zinc/40/81/63/557408163.db2.gz GURUIONECLTQPU-WOOAAIBNSA-N -1 1 438.480 4.534 50 30 IJEAMM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@H]3c3ccccc3)sc2c1 ZINC000102882378 557408487 /nfs/dbraw/zinc/40/84/87/557408487.db2.gz KHYSJJMFLSVBOI-LFVOPCPISA-N -1 1 432.457 4.524 50 30 IJEAMM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3ccccc3)sc2c1 ZINC000102932609 557413158 /nfs/dbraw/zinc/41/31/58/557413158.db2.gz WJKBRXZPOGJMOR-LFVOPCPISA-N -1 1 448.525 4.993 50 30 IJEAMM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4cccs4)[C@H]3c3ccccc3)sc2c1 ZINC000102932609 557413163 /nfs/dbraw/zinc/41/31/63/557413163.db2.gz WJKBRXZPOGJMOR-LFVOPCPISA-N -1 1 448.525 4.993 50 30 IJEAMM COc1ccccc1[C@H]1C(=C([O-])c2ccc(OC(C)C)cc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000004041671 562941331 /nfs/dbraw/zinc/94/13/31/562941331.db2.gz XGDCITZKJUDPQM-QFIPXVFZSA-N -1 1 448.475 4.562 50 30 IJEAMM COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C([O-])C(=O)N1c1cc(C)on1 ZINC000004041671 562941333 /nfs/dbraw/zinc/94/13/33/562941333.db2.gz XGDCITZKJUDPQM-QFIPXVFZSA-N -1 1 448.475 4.562 50 30 IJEAMM CCCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000102892473 568621771 /nfs/dbraw/zinc/62/17/71/568621771.db2.gz MXVBZEWVZMWVOH-MRJHHRETSA-N -1 1 436.464 4.771 50 30 IJEAMM COC(=O)c1sc([N-]C(=O)c2c(C)onc2-c2c(F)cccc2Cl)c(C#N)c1C ZINC000001054791 568653655 /nfs/dbraw/zinc/65/36/55/568653655.db2.gz UGQYQPRQRMSPMC-UHFFFAOYSA-N -1 1 433.848 4.723 50 30 IJEAMM CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@H]1N([O-])C(=O)Nc1ccccc1 ZINC000001241713 568774571 /nfs/dbraw/zinc/77/45/71/568774571.db2.gz IESPFPXQTHMWEY-XNQWGTPPSA-N -1 1 439.566 4.864 50 30 IJEAMM Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000008740788 569472891 /nfs/dbraw/zinc/47/28/91/569472891.db2.gz XGAFVXPCIAKNQR-HSZRJFAPSA-N -1 1 428.488 4.960 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008896050 569483895 /nfs/dbraw/zinc/48/38/95/569483895.db2.gz MVXCGLQNNHBVLD-JOCHJYFZSA-N -1 1 432.476 4.863 50 30 IJEAMM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009088852 569500920 /nfs/dbraw/zinc/50/09/20/569500920.db2.gz XMTPXMPTTXWMFT-QFIPXVFZSA-N -1 1 444.443 4.776 50 30 IJEAMM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009508018 569542164 /nfs/dbraw/zinc/54/21/64/569542164.db2.gz DMLYNVUCZZEVEG-JOCHJYFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009508018 569542165 /nfs/dbraw/zinc/54/21/65/569542165.db2.gz DMLYNVUCZZEVEG-JOCHJYFZSA-N -1 1 448.475 4.563 50 30 IJEAMM O=C(C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1 ZINC000009850880 569571460 /nfs/dbraw/zinc/57/14/60/569571460.db2.gz UMWCIRXTWCZBJP-LZXMADAPSA-N -1 1 445.500 4.550 50 30 IJEAMM CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000013569269 520421205 /nfs/dbraw/zinc/42/12/05/520421205.db2.gz FHFCIGMRDPYLII-OAQYLSRUSA-N -1 1 436.439 4.694 50 30 IJEAMM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN(C)Cc3ccccc3)C2=O)cc1OC ZINC000020611220 523423507 /nfs/dbraw/zinc/42/35/07/523423507.db2.gz JYJDCMXYOCDRDI-OYKKKHCWSA-N -1 1 431.488 4.658 50 30 biogenic IJEAMM COc1ccccc1C(=O)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000012692202 524334885 /nfs/dbraw/zinc/33/48/85/524334885.db2.gz LDLSCSFQNJXIGM-QGZVFWFLSA-N -1 1 426.881 4.588 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C)cc2)no1 ZINC000013569554 525049492 /nfs/dbraw/zinc/04/94/92/525049492.db2.gz WBCOZMPAIVRROY-JOCHJYFZSA-N -1 1 432.476 4.862 50 30 IJEAMM CSc1nsc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000012524801 526229291 /nfs/dbraw/zinc/22/92/91/526229291.db2.gz XWVJZBAOSUESID-HNNXBMFYSA-N -1 1 443.937 4.696 50 30 IJEAMM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000000860897 555571939 /nfs/dbraw/zinc/57/19/39/555571939.db2.gz DOVORDFZKXHGMZ-OAQYLSRUSA-N -1 1 434.879 4.917 50 30 IJEAMM CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000000860897 555571945 /nfs/dbraw/zinc/57/19/45/555571945.db2.gz DOVORDFZKXHGMZ-OAQYLSRUSA-N -1 1 434.879 4.917 50 30 IJEAMM O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(=O)[O-])c1 ZINC000001801027 555717046 /nfs/dbraw/zinc/71/70/46/555717046.db2.gz JPPHZHRHGOAYSS-ZLWNKQBNSA-N -1 1 445.500 4.550 50 30 IJEAMM O=C([O-])CCCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000006460648 556089620 /nfs/dbraw/zinc/08/96/20/556089620.db2.gz MIESWRGRCHVPBX-FQEVSTJZSA-N -1 1 427.884 4.563 50 30 IJEAMM O=C([O-])CCCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000006460120 556089715 /nfs/dbraw/zinc/08/97/15/556089715.db2.gz BOXYWNMSNSGTBA-FQEVSTJZSA-N -1 1 445.874 4.702 50 30 IJEAMM 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Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nncs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000104185309 557452474 /nfs/dbraw/zinc/45/24/74/557452474.db2.gz NWPZJKBQMUZBSZ-WOOAAIBNSA-N -1 1 433.533 4.770 50 30 IJEAMM C=CCc1cc(C=C2SC(=S)[N-]C2=O)cc(OC)c1OCCOc1ccc(C)cc1 ZINC000002965066 557668260 /nfs/dbraw/zinc/66/82/60/557668260.db2.gz XADZBCZPFGOPKH-XSFVSMFZSA-N -1 1 441.574 4.679 50 30 IJEAMM CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@@H]1N([O-])C(=O)Nc1ccccc1 ZINC000001241711 568774535 /nfs/dbraw/zinc/77/45/35/568774535.db2.gz IESPFPXQTHMWEY-ZMPUUUETSA-N -1 1 439.566 4.864 50 30 IJEAMM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000001450538 568817991 /nfs/dbraw/zinc/81/79/91/568817991.db2.gz XPWAICQSOKBNLQ-SFHVURJKSA-N -1 1 439.265 4.528 50 30 IJEAMM COc1cccc(C([O-])=Cc2nc3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3[nH]c2=O)c1 ZINC000020156459 569353667 /nfs/dbraw/zinc/35/36/67/569353667.db2.gz LKUFJMWRXWLRNQ-UCQKPKSFSA-N -1 1 441.487 4.695 50 30 IJEAMM 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CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000012487695 520879614 /nfs/dbraw/zinc/87/96/14/520879614.db2.gz GHFDOLDXYAPPCY-QFIPXVFZSA-N -1 1 432.451 4.711 50 30 IJEAMM CSc1nsc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000012524802 526229843 /nfs/dbraw/zinc/22/98/43/526229843.db2.gz XWVJZBAOSUESID-OAHLLOKOSA-N -1 1 443.937 4.696 50 30 IJEAMM O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2ccc3c(c2)OCO3)C1=C([O-])c1ccccc1 ZINC000102930977 526957606 /nfs/dbraw/zinc/95/76/06/526957606.db2.gz FDTHNGJTNWRROE-MRJHHRETSA-N -1 1 433.847 4.695 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000102930977 526957611 /nfs/dbraw/zinc/95/76/11/526957611.db2.gz FDTHNGJTNWRROE-MRJHHRETSA-N -1 1 433.847 4.695 50 30 IJEAMM CC[C@@H](C)Sc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937293 555585986 /nfs/dbraw/zinc/58/59/86/555585986.db2.gz CMYRDBALZSJNJN-FZKQIMNGSA-N -1 1 434.565 4.733 50 30 IJEAMM 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C=CCc1ccccc1OCCSc1nc(-c2ccc(Cl)cc2)nc2cc(=O)[n-]n21 ZINC000009640874 569555501 /nfs/dbraw/zinc/55/55/01/569555501.db2.gz MADOZZWPGZDNTJ-UHFFFAOYSA-N -1 1 438.940 4.638 50 30 IJEAMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 ZINC000009013160 524386558 /nfs/dbraw/zinc/38/65/58/524386558.db2.gz FVYLAXXGTBMXHZ-NRFANRHFSA-N -1 1 448.406 4.525 50 30 IJEAMM CSc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000008970012 526227904 /nfs/dbraw/zinc/22/79/04/526227904.db2.gz ICMMANIUIGWKLJ-INIZCTEOSA-N -1 1 441.534 4.759 50 30 IJEAMM CC[C@@H](C)Sc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937295 555586273 /nfs/dbraw/zinc/58/62/73/555586273.db2.gz CMYRDBALZSJNJN-ACJLOTCBSA-N -1 1 434.565 4.733 50 30 IJEAMM O=C(C[C@@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(=O)[O-])c1 ZINC000001807535 555717585 /nfs/dbraw/zinc/71/75/85/555717585.db2.gz JPPHZHRHGOAYSS-FDHBPBSMSA-N -1 1 445.500 4.550 50 30 IJEAMM 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IJEAMM C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nnc(C)s2)cc1 ZINC000002501862 555784567 /nfs/dbraw/zinc/78/45/67/555784567.db2.gz NOEPGUSWLBDBRC-FQEVSTJZSA-N -1 1 447.516 4.503 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000008903071 556231320 /nfs/dbraw/zinc/23/13/20/556231320.db2.gz ZABZPYWVUBJRCV-GOSISDBHSA-N -1 1 440.908 4.896 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000009122229 556247863 /nfs/dbraw/zinc/24/78/63/556247863.db2.gz VRAIJBVXWFUHLF-MRXNPFEDSA-N -1 1 441.306 4.689 50 30 IJEAMM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F ZINC000016130106 556584818 /nfs/dbraw/zinc/58/48/18/556584818.db2.gz BWXCCOXENPWLTQ-UHFFFAOYSA-N -1 1 432.273 4.572 50 30 IJEAMM COc1c2ccoc2c(OC)c2c1C(=O)C(=CNc1ccc(C)cc1)[C@]([O-])(C(F)(F)F)O2 ZINC000100787595 556669987 /nfs/dbraw/zinc/66/99/87/556669987.db2.gz AWEHTLPFWQAHGI-PAGBRTJLSA-N -1 1 449.381 4.580 50 30 biogenic IJEAMM 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CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)c2ccccc2c1[O-] ZINC000001776132 568906436 /nfs/dbraw/zinc/90/64/36/568906436.db2.gz HECXRRMJNBXEOV-ZMOGYAJESA-N -1 1 436.309 4.853 50 30 IJEAMM C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)c(C)c1 ZINC000002365865 569288277 /nfs/dbraw/zinc/28/82/77/569288277.db2.gz YFQIKBGAGKBAJM-MOSHPQCFSA-N -1 1 433.558 4.901 50 30 IJEAMM CCCCNC([O-])=NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 ZINC000096594092 569402111 /nfs/dbraw/zinc/40/21/11/569402111.db2.gz FKRYGAPIJIVKRZ-UHFFFAOYSA-N -1 1 434.370 4.532 50 30 IJEAMM CCCCNC(=O)[N-]S(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1 ZINC000096594092 569402113 /nfs/dbraw/zinc/40/21/13/569402113.db2.gz FKRYGAPIJIVKRZ-UHFFFAOYSA-N -1 1 434.370 4.532 50 30 IJEAMM CCCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008893911 569483673 /nfs/dbraw/zinc/48/36/73/569483673.db2.gz ASPJFMVRNZXCHT-QFIPXVFZSA-N -1 1 448.475 4.563 50 30 IJEAMM CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000008893911 569483674 /nfs/dbraw/zinc/48/36/74/569483674.db2.gz ASPJFMVRNZXCHT-QFIPXVFZSA-N -1 1 448.475 4.563 50 30 IJEAMM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009178641 569509804 /nfs/dbraw/zinc/50/98/04/569509804.db2.gz BUDKYOPGRNCNPU-HXUWFJFHSA-N -1 1 446.484 4.989 50 30 IJEAMM COc1cccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009178641 569509805 /nfs/dbraw/zinc/50/98/05/569509805.db2.gz BUDKYOPGRNCNPU-HXUWFJFHSA-N -1 1 446.484 4.989 50 30 IJEAMM COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccccc2)ccc1O ZINC000009380496 569527920 /nfs/dbraw/zinc/52/79/20/569527920.db2.gz UISCJBKKXSBJQP-NRFANRHFSA-N -1 1 435.863 4.837 50 30 IJEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000009463652 569537506 /nfs/dbraw/zinc/53/75/06/569537506.db2.gz GKWCXFXKXZTWKZ-LJQANCHMSA-N -1 1 442.830 4.567 50 30 IJEAMM CC(C)Sc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009524325 519788514 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C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000101287831 557268314 /nfs/dbraw/zinc/26/83/14/557268314.db2.gz KCMHMXOQWYDPPL-MOBKVPTQSA-N -1 1 446.890 4.926 50 30 IJEAMM C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000101287831 557268318 /nfs/dbraw/zinc/26/83/18/557268318.db2.gz KCMHMXOQWYDPPL-MOBKVPTQSA-N -1 1 446.890 4.926 50 30 IJEAMM Cc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102368717 557318339 /nfs/dbraw/zinc/31/83/39/557318339.db2.gz ZQEBLLGGILAWHY-YDJIHCHBSA-N -1 1 434.517 4.865 50 30 IJEAMM Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C([O-])C(=O)N2c2nccs2)cc1 ZINC000102368717 557318343 /nfs/dbraw/zinc/31/83/43/557318343.db2.gz ZQEBLLGGILAWHY-YDJIHCHBSA-N -1 1 434.517 4.865 50 30 IJEAMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102539899 557346659 /nfs/dbraw/zinc/34/66/59/557346659.db2.gz DNFNOPFKYSIWDO-YDJIHCHBSA-N -1 1 434.835 4.875 50 30 IJEAMM 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