smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccccc1N1C(=O)C([O-])=C(C(=O)C2CC2)[C@H]1c1ccc(Br)cc1 ZINC000058306442 521514446 /nfs/dbraw/zinc/51/44/46/521514446.db2.gz ILHMMYPDGWVBPU-LJQANCHMSA-N -1 3 442.309 4.727 50 30 IJEAHM CCOc1ccccc1N1C(=O)C(=O)C(=C([O-])C2CC2)[C@H]1c1ccc(Br)cc1 ZINC000058306442 521514451 /nfs/dbraw/zinc/51/44/51/521514451.db2.gz ILHMMYPDGWVBPU-LJQANCHMSA-N -1 3 442.309 4.727 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000012487811 523568748 /nfs/dbraw/zinc/56/87/48/523568748.db2.gz MMEKNTOZAXNHIM-QHCPKHFHSA-N -1 3 428.488 4.997 50 30 IJEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000012487811 523568757 /nfs/dbraw/zinc/56/87/57/523568757.db2.gz MMEKNTOZAXNHIM-QHCPKHFHSA-N -1 3 428.488 4.997 50 30 IJEAHM CCCCCOc1ccc(-c2n[nH]c(=O)cc2NN=Cc2cc(Cl)ccc2[O-])cc1 ZINC000004517612 555999353 /nfs/dbraw/zinc/99/93/53/555999353.db2.gz QXTSILCTSGWXHV-ZVHZXABRSA-N -1 3 426.904 4.811 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009357141 556285277 /nfs/dbraw/zinc/28/52/77/556285277.db2.gz YYVKWOWCOIWTQU-QHCPKHFHSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009357141 556285279 /nfs/dbraw/zinc/28/52/79/556285279.db2.gz YYVKWOWCOIWTQU-QHCPKHFHSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009374271 556286756 /nfs/dbraw/zinc/28/67/56/556286756.db2.gz KZGDZGQFIOHXMK-QHCPKHFHSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009374271 556286761 /nfs/dbraw/zinc/28/67/61/556286761.db2.gz KZGDZGQFIOHXMK-QHCPKHFHSA-N -1 3 429.472 4.795 50 30 IJEAHM C[C@H](Oc1ccccc1)C(=O)[N-]/C(=N/c1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000032943205 557017638 /nfs/dbraw/zinc/01/76/38/557017638.db2.gz LCUNBUMROCIFIB-IBGZPJMESA-N -1 3 426.520 4.571 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000102484107 557330885 /nfs/dbraw/zinc/33/08/85/557330885.db2.gz NBPAWCJTGYKUEV-JBCNATCCSA-N -1 3 434.879 4.678 50 30 IJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102613997 557359301 /nfs/dbraw/zinc/35/93/01/557359301.db2.gz PBLVRLKVZVTMEX-MOBKVPTQSA-N -1 3 444.443 4.620 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102628520 557360296 /nfs/dbraw/zinc/36/02/96/557360296.db2.gz WBLHVGDVQJVGJI-ZHHPLPSFSA-N -1 3 447.462 4.859 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102628512 557360405 /nfs/dbraw/zinc/36/04/05/557360405.db2.gz WBLHVGDVQJVGJI-AYWGPLOBSA-N -1 3 447.462 4.859 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102873347 557396225 /nfs/dbraw/zinc/39/62/25/557396225.db2.gz YHLUVWYEUKHOCN-HOGKFDNTSA-N -1 3 444.443 4.538 50 30 IJEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102873347 557396226 /nfs/dbraw/zinc/39/62/26/557396226.db2.gz YHLUVWYEUKHOCN-HOGKFDNTSA-N -1 3 444.443 4.538 50 30 IJEAHM O=C1C(=O)N(c2ccc(Cl)cc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000102865909 557404382 /nfs/dbraw/zinc/40/43/82/557404382.db2.gz NYGTUBANFZHFRB-NHFXJNLRSA-N -1 3 434.835 4.875 50 30 IJEAHM C=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1[O-] ZINC000013124701 562984835 /nfs/dbraw/zinc/98/48/35/562984835.db2.gz JNEZRHXHCSMZEA-UHFFFAOYSA-N -1 3 427.327 4.763 50 30 IJEAHM CCOc1cc(OCC)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000001127635 568659927 /nfs/dbraw/zinc/65/99/27/568659927.db2.gz ZZBVMGFDQFHUGN-ZDUSSCGKSA-N -1 3 443.594 4.669 50 30 IJEAHM COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc([N-]C(=O)c4ccco4)nn32)cc1 ZINC000002256411 569216897 /nfs/dbraw/zinc/21/68/97/569216897.db2.gz JHTUXROTLUAUMK-LJQANCHMSA-N -1 3 447.882 4.574 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008996790 569495908 /nfs/dbraw/zinc/49/59/08/569495908.db2.gz NWRYNBCBRLQHSL-QFIPXVFZSA-N -1 3 432.476 4.898 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000009243282 569514831 /nfs/dbraw/zinc/51/48/31/569514831.db2.gz SUMODNYZSGUQHY-QHCPKHFHSA-N -1 3 427.456 4.681 50 30 IJEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000009243282 569514832 /nfs/dbraw/zinc/51/48/32/569514832.db2.gz SUMODNYZSGUQHY-QHCPKHFHSA-N -1 3 427.456 4.681 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000009357994 569525647 /nfs/dbraw/zinc/52/56/47/569525647.db2.gz QSGAXGVGIZOIFV-AZYSCILLSA-N -1 3 441.483 4.886 50 30 IJEAHM C=CCC[C@H](O)CN(CCC)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1 ZINC000036207784 518723703 /nfs/dbraw/zinc/72/37/03/518723703.db2.gz UDLQBUNRYPOYTR-KRWDZBQOSA-N -1 3 431.989 4.844 50 30 IJEAHM CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036258214 520537439 /nfs/dbraw/zinc/53/74/39/520537439.db2.gz LVMVQUFVABBOSV-RQZCQDPDSA-N -1 3 431.897 4.598 50 30 IJEAHM COc1cc(/C=C\C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc(Br)c1[O-] ZINC000097073529 521981713 /nfs/dbraw/zinc/98/17/13/521981713.db2.gz ASBSGEKNHSTKIF-WTKPLQERSA-N -1 3 433.302 4.589 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000009110256 556247450 /nfs/dbraw/zinc/24/74/50/556247450.db2.gz NSWVWAFQNMGRJB-QHCPKHFHSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)cc1OC ZINC000009110256 556247453 /nfs/dbraw/zinc/24/74/53/556247453.db2.gz NSWVWAFQNMGRJB-QHCPKHFHSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009370642 556286196 /nfs/dbraw/zinc/28/61/96/556286196.db2.gz XKGXIVRMHOCEOB-HSZRJFAPSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)c(OC)c1 ZINC000009370642 556286197 /nfs/dbraw/zinc/28/61/97/556286197.db2.gz XKGXIVRMHOCEOB-HSZRJFAPSA-N -1 3 429.472 4.795 50 30 IJEAHM CCCOc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000009592379 556301494 /nfs/dbraw/zinc/30/14/94/556301494.db2.gz DTQJVZQSXGEJSR-QFIPXVFZSA-N -1 3 445.519 4.940 50 30 IJEAHM CCCOc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000009592383 556301518 /nfs/dbraw/zinc/30/15/18/556301518.db2.gz DTQJVZQSXGEJSR-JOCHJYFZSA-N -1 3 445.519 4.940 50 30 IJEAHM COc1cc(OC)c(C(=O)/C=C\c2cc(Br)c([O-])c(OC)c2)cc1Cl ZINC000096792656 556845517 /nfs/dbraw/zinc/84/55/17/556845517.db2.gz HXEPKUDVVUCKSK-PLNGDYQASA-N -1 3 427.678 4.730 50 30 IJEAHM O=c1[n-][nH]c2c1[C@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000018200268 557249151 /nfs/dbraw/zinc/24/91/51/557249151.db2.gz SIZCUYYRPHKPGZ-BDJLRTHQSA-N -1 3 431.370 4.565 50 30 IJEAHM COC(=O)[C@H](NC(=O)c1ccc(/N=C\c2ccccc2[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000100845856 557277173 /nfs/dbraw/zinc/27/71/73/557277173.db2.gz CWYHILHPMCLADW-GRXWVWHVSA-N -1 3 446.547 4.631 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000102484116 557330850 /nfs/dbraw/zinc/33/08/50/557330850.db2.gz NBPAWCJTGYKUEV-MRJHHRETSA-N -1 3 434.879 4.678 50 30 IJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102569767 557354717 /nfs/dbraw/zinc/35/47/17/557354717.db2.gz ZCWAEYIXJAXSEZ-YDJIHCHBSA-N -1 3 447.362 4.757 50 30 IJEAHM CCOc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102577230 557355158 /nfs/dbraw/zinc/35/51/58/557355158.db2.gz MMCJKNHOKVGZTP-OAQYLSRUSA-N -1 3 429.520 4.765 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102712208 557374066 /nfs/dbraw/zinc/37/40/66/557374066.db2.gz NPMJJBZMVNTQDO-MOBKVPTQSA-N -1 3 432.476 4.741 50 30 IJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102714647 557374976 /nfs/dbraw/zinc/37/49/76/557374976.db2.gz NAGQHJUKYSFJON-HOGKFDNTSA-N -1 3 432.476 4.707 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1OC ZINC000102801262 557390904 /nfs/dbraw/zinc/39/09/04/557390904.db2.gz ROFPTKCGVSBWDP-MOBKVPTQSA-N -1 3 449.890 4.984 50 30 IJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000102929836 557413673 /nfs/dbraw/zinc/41/36/73/557413673.db2.gz AEQPVPOADZVJPL-ZHHPLPSFSA-N -1 3 446.503 4.961 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000104136401 557451058 /nfs/dbraw/zinc/45/10/58/557451058.db2.gz BTXXEIQRRMUCAU-MOBKVPTQSA-N -1 3 449.890 4.984 50 30 IJEAHM Cc1onc(-c2ccccc2)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002223711 562926441 /nfs/dbraw/zinc/92/64/41/562926441.db2.gz YHHQZLFZISHRPF-GFCCVEGCSA-N -1 3 436.562 4.835 50 30 IJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000000934484 568638805 /nfs/dbraw/zinc/63/88/05/568638805.db2.gz HZFCUCKSSCESRH-HXUWFJFHSA-N -1 3 449.304 4.935 50 30 IJEAHM COc1cc(Br)c(Br)c(/C=N/c2cc(C)cc(C)c2O)c1[O-] ZINC000001230831 568758515 /nfs/dbraw/zinc/75/85/15/568758515.db2.gz JQOYJLMIXDZUTN-FBCYGCLPSA-N -1 3 429.108 4.999 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000001436426 568799947 /nfs/dbraw/zinc/79/99/47/568799947.db2.gz SQYMXGAJBVRCGG-HSZRJFAPSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccc(OC)cc2)cc1 ZINC000001436426 568799948 /nfs/dbraw/zinc/79/99/48/568799948.db2.gz SQYMXGAJBVRCGG-HSZRJFAPSA-N -1 3 429.472 4.795 50 30 IJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc3ccccc32)s1 ZINC000027025991 568939439 /nfs/dbraw/zinc/93/94/39/568939439.db2.gz MTCKKNUSYMIXOX-FQEVSTJZSA-N -1 3 427.485 4.783 50 30 IJEAHM N#CCCN(C(=O)CSc1n[n-]c(-c2cccs2)n1)c1cccc(C(F)(F)F)c1 ZINC000002654572 569415295 /nfs/dbraw/zinc/41/52/95/569415295.db2.gz IMOGZDXBUHRVMW-UHFFFAOYSA-N -1 3 437.472 4.591 50 30 IJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000008740717 569472845 /nfs/dbraw/zinc/47/28/45/569472845.db2.gz RKQTUCPODYEVIZ-JOCHJYFZSA-N -1 3 432.476 4.898 50 30 IJEAHM COc1cccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009270279 569517640 /nfs/dbraw/zinc/51/76/40/569517640.db2.gz WDLPFJZYVZONPL-KRWDZBQOSA-N -1 3 426.519 4.613 50 30 IJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009320286 569522525 /nfs/dbraw/zinc/52/25/25/569522525.db2.gz JAFGIOLRCVIFAP-SZNDQCEHSA-N -1 3 446.528 4.812 50 30 IJEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])C=Cc1ccccc1 ZINC000009436375 569534886 /nfs/dbraw/zinc/53/48/86/569534886.db2.gz ZYLPLWWVPSYZQK-LJJIPZOBSA-N -1 3 426.428 4.777 50 30 IJEAHM N#Cc1c2c(sc1NC(=O)CSc1nnc([N-]c3ccccc3F)s1)CCC2 ZINC000010316268 569580905 /nfs/dbraw/zinc/58/09/05/569580905.db2.gz AQCPQXDQLNIORM-UHFFFAOYSA-N -1 3 431.543 4.573 50 30 IJEAHM O=C1[N-]/C(=N\N=C\c2c[nH]c3ccccc23)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000013305955 527042356 /nfs/dbraw/zinc/04/23/56/527042356.db2.gz WQZWNIKSEYOWQK-SCWWFSKWSA-N -1 3 430.505 4.647 50 30 IJEAHM COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(Cl)c1[O-] ZINC000002890551 555859669 /nfs/dbraw/zinc/85/96/69/555859669.db2.gz YOIGNJVZEUSKQX-OAQYLSRUSA-N -1 3 434.879 4.702 50 30 IJEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Br)cc1 ZINC000009014875 556241220 /nfs/dbraw/zinc/24/12/20/556241220.db2.gz BZXKFPVSVFNBGH-INIZCTEOSA-N -1 3 440.215 4.957 50 30 IJEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000101287365 557267981 /nfs/dbraw/zinc/26/79/81/557267981.db2.gz KEULLOFBYQLEAI-AYWGPLOBSA-N -1 3 426.472 4.581 50 30 IJEAHM C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000101287365 557267984 /nfs/dbraw/zinc/26/79/84/557267984.db2.gz KEULLOFBYQLEAI-AYWGPLOBSA-N -1 3 426.472 4.581 50 30 IJEAHM C=CCn1c(SCc2ccc(OC)c(Br)c2)nnc1-c1ccccc1[O-] ZINC000002891035 557311235 /nfs/dbraw/zinc/31/12/35/557311235.db2.gz FVTQFBGYVAOAAU-UHFFFAOYSA-N -1 3 432.343 4.900 50 30 IJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102506119 557339549 /nfs/dbraw/zinc/33/95/49/557339549.db2.gz LDQFAHIFZOKZJH-AYWGPLOBSA-N -1 3 428.488 4.805 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000102519986 557351331 /nfs/dbraw/zinc/35/13/31/557351331.db2.gz ZAIQTVAWLOBDIU-MOBKVPTQSA-N -1 3 432.476 4.570 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000102600986 557357793 /nfs/dbraw/zinc/35/77/93/557357793.db2.gz DHUIWXSOQHLXHC-ZHHPLPSFSA-N -1 3 429.472 4.639 50 30 IJEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000102600986 557357794 /nfs/dbraw/zinc/35/77/94/557357794.db2.gz DHUIWXSOQHLXHC-ZHHPLPSFSA-N -1 3 429.472 4.639 50 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Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C)cc2)no1 ZINC000102369365 557318669 /nfs/dbraw/zinc/31/86/69/557318669.db2.gz RMFMILGTAWRSEC-MOBKVPTQSA-N -1 3 432.476 4.705 50 30 IJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc3ccccc32)s1 ZINC000102485799 557331199 /nfs/dbraw/zinc/33/11/99/557331199.db2.gz WWWCYSAVEZMJJF-JBCNATCCSA-N -1 3 441.512 4.934 50 30 IJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102492521 557335320 /nfs/dbraw/zinc/33/53/20/557335320.db2.gz QEAYSRDIFDOMEN-MOBKVPTQSA-N -1 3 444.443 4.620 50 30 IJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102492521 557335322 /nfs/dbraw/zinc/33/53/22/557335322.db2.gz QEAYSRDIFDOMEN-MOBKVPTQSA-N -1 3 444.443 4.620 50 30 IJEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102623606 557360136 /nfs/dbraw/zinc/36/01/36/557360136.db2.gz KAQMBPBZAUZKEA-ZFGYKHQWSA-N -1 3 446.528 4.655 50 30 IJEAHM COc1cccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)c1 ZINC000102725840 557370002 /nfs/dbraw/zinc/37/00/02/557370002.db2.gz NGSKNEKJAZTDRV-ZHHPLPSFSA-N -1 3 444.487 4.504 50 30 IJEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102713052 557374439 /nfs/dbraw/zinc/37/44/39/557374439.db2.gz IONJKZFYHXXRPP-MOBKVPTQSA-N -1 3 432.476 4.707 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102719535 557375733 /nfs/dbraw/zinc/37/57/33/557375733.db2.gz JOQXVXYSLUWUFS-MOBKVPTQSA-N -1 3 446.503 4.915 50 30 IJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000102803384 557385523 /nfs/dbraw/zinc/38/55/23/557385523.db2.gz JPZBIHGQCMPGHB-WOOAAIBNSA-N -1 3 443.286 4.912 50 30 IJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000102929834 557413662 /nfs/dbraw/zinc/41/36/62/557413662.db2.gz AEQPVPOADZVJPL-AYWGPLOBSA-N -1 3 446.503 4.961 50 30 IJEAHM COc1cc(CN=Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1[O-] ZINC000013532873 562992193 /nfs/dbraw/zinc/99/21/93/562992193.db2.gz VAONCAWUTBWLAN-UFWORHAWSA-N -1 3 449.286 4.641 50 30 IJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102710257 568888293 /nfs/dbraw/zinc/88/82/93/568888293.db2.gz IZQSOHCCNUMCAG-MOBKVPTQSA-N -1 3 432.476 4.741 50 30 IJEAHM C=CCOc1cccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008827735 569477665 /nfs/dbraw/zinc/47/76/65/569477665.db2.gz WXWMUNXPLZKNGF-JOCHJYFZSA-N -1 3 430.460 4.639 50 30 IJEAHM C=CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008895279 569483697 /nfs/dbraw/zinc/48/36/97/569483697.db2.gz HXBBMSKXFBOXRQ-QHCPKHFHSA-N -1 3 426.472 4.738 50 30 IJEAHM C=CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008895279 569483698 /nfs/dbraw/zinc/48/36/98/569483698.db2.gz HXBBMSKXFBOXRQ-QHCPKHFHSA-N -1 3 426.472 4.738 50 30 IJEAHM COc1cccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009270277 569517687 /nfs/dbraw/zinc/51/76/87/569517687.db2.gz WDLPFJZYVZONPL-QGZVFWFLSA-N -1 3 426.519 4.613 50 30 IJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009462852 569537350 /nfs/dbraw/zinc/53/73/50/569537350.db2.gz RCDCFHCBNJQQJH-QHCPKHFHSA-N -1 3 428.488 4.962 50 30 IJEAHM COc1cc(CN=Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1[O-] ZINC000031776219 569584190 /nfs/dbraw/zinc/58/41/90/569584190.db2.gz VAONCAWUTBWLAN-UWVJOHFNSA-N -1 3 449.286 4.641 50 30 IJEAHM C/C(=N\N=C1\SC(CC(=O)[O-])C(=O)N1c1ccccc1)C12CC3CC(CC(C3)C1)C2 ZINC000072433977 518462015 /nfs/dbraw/zinc/46/20/15/518462015.db2.gz ZNMSRRSGWAGBJK-YSXDZBGNSA-N -1 3 425.554 4.558 50 30 IJEAHM C=CCC[C@@H](O)CN(CCC)Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1 ZINC000036207783 518712908 /nfs/dbraw/zinc/71/29/08/518712908.db2.gz UDLQBUNRYPOYTR-QGZVFWFLSA-N -1 3 431.989 4.844 50 30 IJEAHM Cc1cccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]Cc3ccccc3Cl)c2)c1 ZINC000003022348 524155669 /nfs/dbraw/zinc/15/56/69/524155669.db2.gz GUCUPRRZKMJQCT-UHFFFAOYSA-N -1 3 432.904 4.902 50 30 IJEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCC2 ZINC000012860860 526529106 /nfs/dbraw/zinc/52/91/06/526529106.db2.gz ZIDJIILXICEACS-UHFFFAOYSA-N -1 3 433.558 4.814 50 30 IJEAHM O=C1[N-]/C(=N\N=C\c2ccc(Cl)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192122 527043237 /nfs/dbraw/zinc/04/32/37/527043237.db2.gz FPPYOTMLMPYRQM-GTQIFZCBSA-N -1 3 425.913 4.819 50 30 IJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1cccs1 ZINC000018200002 527455801 /nfs/dbraw/zinc/45/58/01/527455801.db2.gz KDNAWTGAAHCLQE-QKKBWIMNSA-N -1 3 429.501 4.778 50 30 IJEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])C=Cc1ccccc1 ZINC000001220362 555685750 /nfs/dbraw/zinc/68/57/50/555685750.db2.gz RQDPDDWHELXZBW-WOOPDLCSSA-N -1 3 426.428 4.777 50 30 IJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000008816710 556217980 /nfs/dbraw/zinc/21/79/80/556217980.db2.gz NYOUOYCQZDXQHV-JOCHJYFZSA-N -1 3 427.456 4.646 50 30 IJEAHM CC(=O)Nc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009592386 556301438 /nfs/dbraw/zinc/30/14/38/556301438.db2.gz HJIXWMUMOHBJLH-NRFANRHFSA-N -1 3 442.519 4.737 50 30 IJEAHM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)cc1 ZINC000015856290 556557625 /nfs/dbraw/zinc/55/76/25/556557625.db2.gz ISMBVCFQNZNCEW-PFONDFGASA-N -1 3 438.480 4.638 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000015961579 556569436 /nfs/dbraw/zinc/56/94/36/556569436.db2.gz KFIOYFNTVQOZBK-OAQYLSRUSA-N -1 3 443.503 4.566 50 30 IJEAHM COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1[O-] ZINC000019639480 556836871 /nfs/dbraw/zinc/83/68/71/556836871.db2.gz IECHKWUWZOYOMN-IBGZPJMESA-N -1 3 433.932 4.610 50 30 IJEAHM Cn1nc(C(F)(F)F)c(C(=O)[N-]c2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F ZINC000072308014 557327485 /nfs/dbraw/zinc/32/74/85/557327485.db2.gz VQUQMISENPQJJO-UHFFFAOYSA-N -1 3 438.328 4.973 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 ZINC000102863602 557403498 /nfs/dbraw/zinc/40/34/98/557403498.db2.gz VGOGAANWEATFLC-GHNGSUTGSA-N -1 3 440.546 4.846 50 30 IJEAHM Cc1onc(-c2ccccc2)c1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002223708 562926437 /nfs/dbraw/zinc/92/64/37/562926437.db2.gz YHHQZLFZISHRPF-LBPRGKRZSA-N -1 3 436.562 4.835 50 30 IJEAHM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)c1 ZINC000008666115 562960441 /nfs/dbraw/zinc/96/04/41/562960441.db2.gz FPELRVRVQZJDHZ-BUHFOSPRSA-N -1 3 438.480 4.638 50 30 aggregator IJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009360223 562969605 /nfs/dbraw/zinc/96/96/05/562969605.db2.gz LHBYINKXIPJKGB-JOCHJYFZSA-N -1 3 444.443 4.776 50 30 IJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009360223 562969606 /nfs/dbraw/zinc/96/96/06/562969606.db2.gz LHBYINKXIPJKGB-JOCHJYFZSA-N -1 3 444.443 4.776 50 30 IJEAHM Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2n[n-]c(-c3cccs3)n2)c1C#N ZINC000010217203 569153272 /nfs/dbraw/zinc/15/32/72/569153272.db2.gz HBXUSHRNQSSOCL-UHFFFAOYSA-N -1 3 448.577 4.602 50 30 IJEAHM O=C([N-]C(=O)c1c(F)cccc1F)Nc1ccccc1OC(F)(F)[C@@H](F)C(F)(F)F ZINC000002191526 569190520 /nfs/dbraw/zinc/19/05/20/569190520.db2.gz SPWMJVWQLQIDSW-AWEZNQCLSA-N -1 3 442.262 4.799 50 30 IJEAHM Cn1c2cc([O-])c(NC(=O)c3ccccc3SCc3cccs3)cc2n(C)c1=O ZINC000328593951 569317414 /nfs/dbraw/zinc/31/74/14/569317414.db2.gz DBLPITAEUQGQPQ-UHFFFAOYSA-N -1 3 425.535 4.573 50 30 IJEAHM N#Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)c([O-])c2)c(F)c1 ZINC000002843270 569423282 /nfs/dbraw/zinc/42/32/82/569423282.db2.gz GRGARCRKZOACLH-UHFFFAOYSA-N -1 3 448.504 4.806 50 30 IJEAHM 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/nfs/dbraw/zinc/28/61/27/556286127.db2.gz XKGXIVRMHOCEOB-QHCPKHFHSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1cc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2C)ccc1O ZINC000015769209 556549750 /nfs/dbraw/zinc/54/97/50/556549750.db2.gz ZBEKLAZLSRXWTC-OSVJCPFSSA-N -1 3 441.483 4.892 50 30 IJEAHM O=c1[n-][nH]c2c1[C@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018200272 557249060 /nfs/dbraw/zinc/24/90/60/557249060.db2.gz SIZCUYYRPHKPGZ-MEDUHNTESA-N -1 3 431.370 4.565 50 30 IJEAHM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)cc1 ZINC000101626026 557292977 /nfs/dbraw/zinc/29/29/77/557292977.db2.gz LATACXPLQZWKJC-OUKQBFOZSA-N -1 3 426.519 4.560 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000102569449 557354372 /nfs/dbraw/zinc/35/43/72/557354372.db2.gz IHUUHOKTRCGFBS-ZHHPLPSFSA-N -1 3 429.472 4.639 50 30 IJEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)c(OC)c1 ZINC000102569449 557354373 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LYWUPJKKRCVLEM-HSZRJFAPSA-N -1 3 429.472 4.795 50 30 IJEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009186710 556250626 /nfs/dbraw/zinc/25/06/26/556250626.db2.gz UWCAGNHTLPWJOE-HXUWFJFHSA-N -1 3 434.517 4.942 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009329923 556282667 /nfs/dbraw/zinc/28/26/67/556282667.db2.gz KZGDZGQFIOHXMK-HSZRJFAPSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009329923 556282669 /nfs/dbraw/zinc/28/26/69/556282669.db2.gz KZGDZGQFIOHXMK-HSZRJFAPSA-N -1 3 429.472 4.795 50 30 IJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000017056787 556654595 /nfs/dbraw/zinc/65/45/95/556654595.db2.gz HEDQRONJLRIXMI-LJQANCHMSA-N -1 3 433.533 4.927 50 30 IJEAHM COc1cc(OC)c(C(=O)/C=C/c2cc(Br)c([O-])c(OC)c2)cc1Cl ZINC000023165028 557070503 /nfs/dbraw/zinc/07/05/03/557070503.db2.gz HXEPKUDVVUCKSK-SNAWJCMRSA-N -1 3 427.678 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CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036301394 520535470 /nfs/dbraw/zinc/53/54/70/520535470.db2.gz BFXAZYOLMUIIGN-CPNJWEJPSA-N -1 3 425.506 4.643 50 30 IJEAHM COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3CN3CCC[C@H](C)C3)C1=O)cn2C ZINC000020663682 525597057 /nfs/dbraw/zinc/59/70/57/525597057.db2.gz ALLOFORPFNVPQA-PZLKWIMZSA-N -1 3 432.520 4.741 50 30 IJEAHM O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nnc(C(F)(F)F)[n-]1 ZINC000012974007 526989682 /nfs/dbraw/zinc/98/96/82/526989682.db2.gz KFXQKHVTCFJKHL-CQSZACIVSA-N -1 3 437.809 4.626 50 30 IJEAHM O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1nc(C(F)(F)F)n[n-]1 ZINC000012974007 526989688 /nfs/dbraw/zinc/98/96/88/526989688.db2.gz KFXQKHVTCFJKHL-CQSZACIVSA-N -1 3 437.809 4.626 50 30 IJEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000000637182 555516985 /nfs/dbraw/zinc/51/69/85/555516985.db2.gz CEAXUDOHBWGWKR-SFHVURJKSA-N -1 3 429.259 4.760 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000008740255 556206174 /nfs/dbraw/zinc/20/61/74/556206174.db2.gz VNQDKVSOLYWHFS-HSZRJFAPSA-N -1 3 444.487 4.660 50 30 IJEAHM [O-]c1c(Br)cc(Br)cc1C=NNc1nc2ccccc2s1 ZINC000013943116 556340728 /nfs/dbraw/zinc/34/07/28/556340728.db2.gz SOJREPRYOQIVDR-REZTVBANSA-N -1 3 427.121 4.973 50 30 IJEAHM O=c1[nH]c2c(-c3nc(-c4ccc(F)cc4)cs3)c([O-])cn2c2cc3ccccc3cc12 ZINC000102164391 557315123 /nfs/dbraw/zinc/31/51/23/557315123.db2.gz PMKVHQJJSGMLEX-UHFFFAOYSA-N -1 3 427.460 4.604 50 30 IJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102492509 557335326 /nfs/dbraw/zinc/33/53/26/557335326.db2.gz QEAYSRDIFDOMEN-HOGKFDNTSA-N -1 3 444.443 4.620 50 30 IJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102492509 557335328 /nfs/dbraw/zinc/33/53/28/557335328.db2.gz QEAYSRDIFDOMEN-HOGKFDNTSA-N -1 3 444.443 4.620 50 30 IJEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccc3ccccc3c2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102727494 557370354 /nfs/dbraw/zinc/37/03/54/557370354.db2.gz WQHCTEIBJMKBRV-ZHHPLPSFSA-N -1 3 440.455 4.771 50 30 IJEAHM CC1(C)SC(=S)N(/N=C/c2ccc(Cl)cc2)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000001055224 568654026 /nfs/dbraw/zinc/65/40/26/568654026.db2.gz SCUOTUULRVBKKE-GKXUUXLPSA-N -1 3 441.022 4.846 50 30 IJEAHM C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccccc1[O-] ZINC000001061919 568832999 /nfs/dbraw/zinc/83/29/99/568832999.db2.gz GIHZJCOXLIEYFA-UHFFFAOYSA-N -1 3 434.443 4.586 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC ZINC000096451888 569400828 /nfs/dbraw/zinc/40/08/28/569400828.db2.gz SXENBFICLZFMFM-CDIAOGBUSA-N -1 3 441.483 4.886 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008817167 569476867 /nfs/dbraw/zinc/47/68/67/569476867.db2.gz NRIGNJOAUNUTKN-FQEVSTJZSA-N -1 3 434.517 4.860 50 30 IJEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008817167 569476868 /nfs/dbraw/zinc/47/68/68/569476868.db2.gz NRIGNJOAUNUTKN-FQEVSTJZSA-N -1 3 434.517 4.860 50 30 IJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008996614 569495793 /nfs/dbraw/zinc/49/57/93/569495793.db2.gz SPZKYQHXVIQTHY-JOCHJYFZSA-N -1 3 432.476 4.862 50 30 IJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009089298 569500944 /nfs/dbraw/zinc/50/09/44/569500944.db2.gz WKERLKZOKAXRAU-HXUWFJFHSA-N -1 3 449.304 4.935 50 30 IJEAHM O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000009428360 569533580 /nfs/dbraw/zinc/53/35/80/569533580.db2.gz AGMJLYBNJRVKDM-LJQANCHMSA-N -1 3 438.823 4.620 50 30 IJEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2 ZINC000009440814 569535258 /nfs/dbraw/zinc/53/52/58/569535258.db2.gz PJKIRWKOVCKKKD-UHFFFAOYSA-N -1 3 434.930 4.577 50 30 IJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000009461053 569537004 /nfs/dbraw/zinc/53/70/04/569537004.db2.gz ZEVOTYGAXOGAQW-HSZRJFAPSA-N -1 3 428.488 4.997 50 30 IJEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000009461053 569537005 /nfs/dbraw/zinc/53/70/05/569537005.db2.gz ZEVOTYGAXOGAQW-HSZRJFAPSA-N -1 3 428.488 4.997 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000006444686 556088002 /nfs/dbraw/zinc/08/80/02/556088002.db2.gz NVQOBTFQRFFQNW-FQEVSTJZSA-N -1 3 449.532 4.761 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000008738648 556205503 /nfs/dbraw/zinc/20/55/03/556205503.db2.gz VNQDKVSOLYWHFS-QHCPKHFHSA-N -1 3 444.487 4.660 50 30 IJEAHM C=CCc1cccc(/C=N/Nc2nc(-c3cc4cc(OC)ccc4oc3=O)cs2)c1[O-] ZINC000012042913 556391540 /nfs/dbraw/zinc/39/15/40/556391540.db2.gz UWZPTSYRUFPUMS-WYMPLXKRSA-N -1 3 433.489 4.805 50 30 IJEAHM Cc1nnc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000016737076 556633634 /nfs/dbraw/zinc/63/36/34/556633634.db2.gz QWEOCIHEKPOVNG-LKQLOZHYSA-N -1 3 437.908 4.682 50 30 IJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000016737076 556633638 /nfs/dbraw/zinc/63/36/38/556633638.db2.gz QWEOCIHEKPOVNG-LKQLOZHYSA-N -1 3 437.908 4.682 50 30 IJEAHM Cc1ccccc1CS(=O)(=O)c1nnc([N-]C(=O)c2ccc(Cl)cc2Cl)s1 ZINC000017045922 556654416 /nfs/dbraw/zinc/65/44/16/556654416.db2.gz YHZFWQQTZFHMFA-UHFFFAOYSA-N -1 3 442.349 4.764 50 30 IJEAHM COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000019536067 556719083 /nfs/dbraw/zinc/71/90/83/556719083.db2.gz VFTYKWFECKNQNX-HXUWFJFHSA-N -1 3 431.916 4.508 50 30 biogenic,in-vitro IJEAHM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055378 556719119 /nfs/dbraw/zinc/71/91/19/556719119.db2.gz BRBKMOQVYCGFDN-HXUWFJFHSA-N -1 3 433.932 4.756 50 30 biogenic,in-vitro IJEAHM CCOc1cc(C=NNc2nnc(SCc3ccc(Cl)c(Cl)c3)[n-]2)ccc1O ZINC000020175759 556995207 /nfs/dbraw/zinc/99/52/07/556995207.db2.gz VLWSDIIINTYVDS-ZVBGSRNCSA-N -1 3 438.340 4.954 50 30 IJEAHM CCOc1cc(C=[NH+][N-]c2nnc(SCc3ccc(Cl)c(Cl)c3)[n-]2)ccc1O ZINC000020175759 556995209 /nfs/dbraw/zinc/99/52/09/556995209.db2.gz VLWSDIIINTYVDS-ZVBGSRNCSA-N -1 3 438.340 4.954 50 30 IJEAHM COc1cc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000018195614 557247663 /nfs/dbraw/zinc/24/76/63/557247663.db2.gz SCHNXDWGPIMMEB-OAQYLSRUSA-N -1 3 445.519 4.904 50 30 IJEAHM COc1cc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000018195614 557247665 /nfs/dbraw/zinc/24/76/65/557247665.db2.gz SCHNXDWGPIMMEB-OAQYLSRUSA-N -1 3 445.519 4.904 50 30 IJEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000102368710 557318316 /nfs/dbraw/zinc/31/83/16/557318316.db2.gz YTCMKJVEEKPKAV-AYWGPLOBSA-N -1 3 428.488 4.804 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000102594585 557357186 /nfs/dbraw/zinc/35/71/86/557357186.db2.gz VCDMBBYQXKOFMV-ZHHPLPSFSA-N -1 3 447.462 4.859 50 30 IJEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102680226 557368237 /nfs/dbraw/zinc/36/82/37/557368237.db2.gz KAQMBPBZAUZKEA-FEETXENISA-N -1 3 446.528 4.655 50 30 IJEAHM COc1cccc([C@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102729295 557370895 /nfs/dbraw/zinc/37/08/95/557370895.db2.gz CNMNCLHTRJQDLH-AYWGPLOBSA-N -1 3 440.455 4.771 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102797333 557388707 /nfs/dbraw/zinc/38/87/07/557388707.db2.gz NPOASZLNGVPQFF-YDJIHCHBSA-N -1 3 449.532 4.605 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000100331894 557400321 /nfs/dbraw/zinc/40/03/21/557400321.db2.gz DEPVNDFPCAUFKJ-XOJXFWDVSA-N -1 3 441.483 4.886 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000104116689 557450730 /nfs/dbraw/zinc/45/07/30/557450730.db2.gz RRZTXLCOJOZSNB-HOGKFDNTSA-N -1 3 449.890 4.984 50 30 IJEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2cccnc2)C1=C([O-])c1ccc(Br)cc1 ZINC000096592241 569401872 /nfs/dbraw/zinc/40/18/72/569401872.db2.gz MINKNWHRGQMSJL-LJQANCHMSA-N -1 3 435.277 4.627 50 30 IJEAHM CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(OCC)c3[O-])cc2)CC1 ZINC000004109402 569459107 /nfs/dbraw/zinc/45/91/07/569459107.db2.gz MYQLJNIDOCNBKO-PCLIKHOPSA-N -1 3 429.948 4.644 50 30 IJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008896053 569483855 /nfs/dbraw/zinc/48/38/55/569483855.db2.gz MVXCGLQNNHBVLD-QFIPXVFZSA-N -1 3 432.476 4.863 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009339623 569523784 /nfs/dbraw/zinc/52/37/84/569523784.db2.gz ZOFSXIBXQVKLGO-QFIPXVFZSA-N -1 3 444.443 4.695 50 30 IJEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009339623 569523785 /nfs/dbraw/zinc/52/37/85/569523785.db2.gz ZOFSXIBXQVKLGO-QFIPXVFZSA-N -1 3 444.443 4.695 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009357548 569525600 /nfs/dbraw/zinc/52/56/00/569525600.db2.gz NDBNRVXRKGIGMS-FPWVCWHKSA-N -1 3 441.483 4.886 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000009454150 569536648 /nfs/dbraw/zinc/53/66/48/569536648.db2.gz NUAMPUWGBBPLRO-JOCHJYFZSA-N -1 3 432.476 4.727 50 30 IJEAHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC/N=C/c1cc(Br)ccc1[O-] ZINC000009720776 569563316 /nfs/dbraw/zinc/56/33/16/569563316.db2.gz NQSFTXJWSWCHJR-ZVBGSRNCSA-N -1 3 432.196 4.613 50 30 IJEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccc3ccccc3c2)C(=O)C(=O)N1c1cc(C)on1 ZINC000013570869 524746571 /nfs/dbraw/zinc/74/65/71/524746571.db2.gz CAJIWINKXROJJS-HSZRJFAPSA-N -1 3 440.455 4.928 50 30 IJEAHM COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3CN3CCCCCC3)C1=O)cn2C ZINC000020647055 525597672 /nfs/dbraw/zinc/59/76/72/525597672.db2.gz XQEGIQXNSJOPGI-ZMOGYAJESA-N -1 3 432.520 4.885 50 30 IJEAHM COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3CN3CCCC[C@H]3C)C1=O)cn2C ZINC000020650915 525598900 /nfs/dbraw/zinc/59/89/00/525598900.db2.gz NGWANGCPNJXOSG-UPVZUOOXSA-N -1 3 432.520 4.883 50 30 IJEAHM C[C@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020649444 526251428 /nfs/dbraw/zinc/25/14/28/526251428.db2.gz MFTMMLJPJKJNHH-LKEIMFIWSA-N -1 3 441.911 4.903 50 30 IJEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])C=Cc1ccccc1 ZINC000001220360 555685720 /nfs/dbraw/zinc/68/57/20/555685720.db2.gz RQDPDDWHELXZBW-NSFRLNINSA-N -1 3 426.428 4.777 50 30 IJEAHM COc1ccc(C=CC(=O)[N-]C2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccccc3)N2)cc1 ZINC000002590532 555789196 /nfs/dbraw/zinc/78/91/96/555789196.db2.gz GISAAHUMUCSFQM-CQLKWFSRSA-N -1 3 449.514 4.993 50 30 aggregator,biogenic IJEAHM CCOc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000009971063 556319120 /nfs/dbraw/zinc/31/91/20/556319120.db2.gz GHYLIYFCPDCIKN-NRFANRHFSA-N -1 3 445.519 4.883 50 30 IJEAHM O=C1c2ccccc2C2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([n-]n(-c3ccccc3)c1=O)N2 ZINC000018180098 556685891 /nfs/dbraw/zinc/68/58/91/556685891.db2.gz AGXIDCZJVQLGGY-LJQANCHMSA-N -1 3 436.427 4.651 50 30 IJEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000101502785 557289879 /nfs/dbraw/zinc/28/98/79/557289879.db2.gz YPGUQHRFLCYIHA-MOBKVPTQSA-N -1 3 446.890 4.925 50 30 IJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102711159 557373643 /nfs/dbraw/zinc/37/36/43/557373643.db2.gz XFHWSIIVVATRSO-MOBKVPTQSA-N -1 3 446.503 4.915 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 ZINC000100455274 557403604 /nfs/dbraw/zinc/40/36/04/557403604.db2.gz QVBCIMMCPPVYJW-HOGKFDNTSA-N -1 3 449.890 4.984 50 30 IJEAHM CCOc1cc(OCC)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000001127636 568659813 /nfs/dbraw/zinc/65/98/13/568659813.db2.gz ZZBVMGFDQFHUGN-CYBMUJFWSA-N -1 3 443.594 4.669 50 30 IJEAHM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1/cc(C)ncn1C ZINC000102313203 568843721 /nfs/dbraw/zinc/84/37/21/568843721.db2.gz HXSJCGBTKQIGKM-GYHWCHFESA-N -1 3 426.671 4.945 50 30 IJEAHM C=CCn1c(SCc2cc(=O)oc3c(C)c([O-])ccc23)nnc1-c1ccccc1OC ZINC000023525058 568860092 /nfs/dbraw/zinc/86/00/92/568860092.db2.gz XTWMBHRGGAQIJV-UHFFFAOYSA-N -1 3 435.505 4.552 50 30 IJEAHM CCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])SC1=Nc1ccc(OC)cc1 ZINC000252597045 569193298 /nfs/dbraw/zinc/19/32/98/569193298.db2.gz COHDXUKTNDSKID-XADZQOGUSA-N -1 3 433.327 4.787 50 30 IJEAHM C=CCn1c(SCc2nc(=O)c3c(C)c(C(C)=O)sc3[n-]2)nnc1C1CCCCC1 ZINC000003354482 569447546 /nfs/dbraw/zinc/44/75/46/569447546.db2.gz ZOOGDKUAQNILCW-UHFFFAOYSA-N -1 3 443.598 4.613 50 30 IJEAHM N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccccc2)cc1 ZINC000245309068 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C=CCN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000025471683 568659267 /nfs/dbraw/zinc/65/92/67/568659267.db2.gz UELSWQPYDGAUJU-UHFFFAOYSA-N -1 3 430.526 4.516 50 30 IJEAHM C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc2ccccc2cc1[O-] ZINC000001069342 568832698 /nfs/dbraw/zinc/83/26/98/568832698.db2.gz LWKVBZCTOCFAFH-UHFFFAOYSA-N -1 3 446.532 4.729 50 30 IJEAHM CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)cc(Br)c1[O-] ZINC000252635922 569208017 /nfs/dbraw/zinc/20/80/17/569208017.db2.gz XBXLMFFUVKCVPS-SKCGTWTRSA-N -1 3 433.327 4.787 50 30 IJEAHM C=CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)SC1=Nc1ccccc1 ZINC000252636302 569208030 /nfs/dbraw/zinc/20/80/30/569208030.db2.gz XGSJNCTVUFUYCB-UBLAJHMLSA-N -1 3 445.338 4.953 50 30 IJEAHM N#Cc1c2c(sc1[N-]C(=O)c1cnn3c1nc(C1CC1)cc3C(F)F)CCCCC2 ZINC000002778402 569420804 /nfs/dbraw/zinc/42/08/04/569420804.db2.gz KTIUCRCLCGQZOJ-UHFFFAOYSA-N -1 3 427.480 4.999 50 30 IJEAHM CCN(CC)c1nc(N=NCc2c([O-])ccc3ccccc32)nc(Nc2ccccc2)n1 ZINC000008715912 569471066 /nfs/dbraw/zinc/47/10/66/569471066.db2.gz FJMMTTSCQBKPGC-PCLIKHOPSA-N -1 3 427.512 4.766 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008817166 569476873 /nfs/dbraw/zinc/47/68/73/569476873.db2.gz NRIGNJOAUNUTKN-HXUWFJFHSA-N -1 3 434.517 4.860 50 30 IJEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008817166 569476874 /nfs/dbraw/zinc/47/68/74/569476874.db2.gz NRIGNJOAUNUTKN-HXUWFJFHSA-N -1 3 434.517 4.860 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 ZINC000008817320 569476888 /nfs/dbraw/zinc/47/68/88/569476888.db2.gz QXRKUASQOGUZEZ-HXUWFJFHSA-N -1 3 434.517 4.942 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000008899112 569484026 /nfs/dbraw/zinc/48/40/26/569484026.db2.gz VJHZQXSHMBOOTF-JOCHJYFZSA-N -1 3 433.435 4.626 50 30 IJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009427758 569533416 /nfs/dbraw/zinc/53/34/16/569533416.db2.gz IYIKTKKXSCCPAH-QHCPKHFHSA-N -1 3 445.471 4.582 50 30 IJEAHM CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc([O-])cc2)C1=O ZINC000036257890 520535100 /nfs/dbraw/zinc/53/51/00/520535100.db2.gz HUBYTALKYRSTFM-MHWRWJLKSA-N -1 3 435.423 4.955 50 30 IJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1 ZINC000012348127 526968603 /nfs/dbraw/zinc/96/86/03/526968603.db2.gz FRZKFQROIYGNJH-SFHVURJKSA-N -1 3 436.309 4.905 50 30 IJEAHM O=C1c2ccccc2C2=C1[C@H](c1ccc(Cl)cc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000040382620 527133366 /nfs/dbraw/zinc/13/33/66/527133366.db2.gz ZIYOACVARVRGBS-SFHVURJKSA-N -1 3 444.922 4.579 50 30 IJEAHM O=C([N-]C(=NC(=O)c1ccccc1)N=c1[nH]c2ccccc2o1)Nc1cccc(Cl)c1 ZINC000012436488 527434745 /nfs/dbraw/zinc/43/47/45/527434745.db2.gz XORKOIUGMYSATN-UHFFFAOYSA-N -1 3 433.855 4.911 50 30 IJEAHM O=C([N-]C(=NC(=O)c1ccccc1)Nc1nc2ccccc2o1)Nc1cccc(Cl)c1 ZINC000012436488 527434751 /nfs/dbraw/zinc/43/47/51/527434751.db2.gz XORKOIUGMYSATN-UHFFFAOYSA-N -1 3 433.855 4.911 50 30 IJEAHM COc1cc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000001219489 555685413 /nfs/dbraw/zinc/68/54/13/555685413.db2.gz FIPNWKDLZYPFQW-ZOBSEURRSA-N -1 3 427.456 4.583 50 30 IJEAHM COc1ccc(C=CC(=O)[N-]C2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccccc3)N2)cc1 ZINC000002590534 555789191 /nfs/dbraw/zinc/78/91/91/555789191.db2.gz GISAAHUMUCSFQM-DTKKNGCVSA-N -1 3 449.514 4.993 50 30 aggregator,biogenic IJEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000006456816 556088981 /nfs/dbraw/zinc/08/89/81/556088981.db2.gz CEAXUDOHBWGWKR-GOSISDBHSA-N -1 3 429.259 4.760 50 30 IJEAHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c([O-])c1 ZINC000009009795 556240565 /nfs/dbraw/zinc/24/05/65/556240565.db2.gz PQJHXPTTYJVUMK-SSDVNMTOSA-N -1 3 436.368 4.975 50 30 IJEAHM Cc1ccc([O-])c(C(=O)N2CCC(C(=O)Nc3cccc(C#Cc4cccs4)c3)CC2)c1 ZINC000032913657 556594634 /nfs/dbraw/zinc/59/46/34/556594634.db2.gz KAPYVDDLQHIZFO-UHFFFAOYSA-N -1 3 444.556 4.653 50 30 IJEAHM CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000002055377 556719217 /nfs/dbraw/zinc/71/92/17/556719217.db2.gz BRBKMOQVYCGFDN-FQEVSTJZSA-N -1 3 433.932 4.756 50 30 biogenic,in-vitro IJEAHM CCN1C(=O)/C(=C/c2cc(Br)ccc2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000097466961 557218857 /nfs/dbraw/zinc/21/88/57/557218857.db2.gz COHDXUKTNDSKID-BBNBJWFKSA-N -1 3 433.327 4.787 50 30 IJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(C)c(C)c2)cc1OC ZINC000018197295 557248762 /nfs/dbraw/zinc/24/87/62/557248762.db2.gz GHIGEHBECLKRGT-JTSKRJEESA-N -1 3 445.519 4.708 50 30 IJEAHM C=CCn1c(SCc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-] ZINC000002857351 557313043 /nfs/dbraw/zinc/31/30/43/557313043.db2.gz IXKKDOZPXYETCJ-UHFFFAOYSA-N -1 3 447.314 4.800 50 30 IJEAHM CCOc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000102577226 557355204 /nfs/dbraw/zinc/35/52/04/557355204.db2.gz MMCJKNHOKVGZTP-NRFANRHFSA-N -1 3 429.520 4.765 50 30 IJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000102803386 557385594 /nfs/dbraw/zinc/38/55/94/557385594.db2.gz JPZBIHGQCMPGHB-LFVOPCPISA-N -1 3 443.286 4.912 50 30 IJEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)ccc1O ZINC000102801397 557390861 /nfs/dbraw/zinc/39/08/61/557390861.db2.gz MHRSCWLCSGGACG-MRJHHRETSA-N -1 3 435.863 4.681 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000102801737 557390933 /nfs/dbraw/zinc/39/09/33/557390933.db2.gz DUPQARZSTSKFSM-AYWGPLOBSA-N -1 3 429.472 4.639 50 30 IJEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)cc1OC ZINC000102801737 557390935 /nfs/dbraw/zinc/39/09/35/557390935.db2.gz DUPQARZSTSKFSM-AYWGPLOBSA-N -1 3 429.472 4.639 50 30 IJEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccco4)[n-]3)sc2C1 ZINC000006764896 568978660 /nfs/dbraw/zinc/97/86/60/568978660.db2.gz LYBVEDYUDWEQDL-GFCCVEGCSA-N -1 3 441.582 4.880 50 30 IJEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccco4)n[n-]3)sc2C1 ZINC000006764896 568978661 /nfs/dbraw/zinc/97/86/61/568978661.db2.gz LYBVEDYUDWEQDL-GFCCVEGCSA-N -1 3 441.582 4.880 50 30 IJEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4ccco4)n3)sc2C1 ZINC000006764896 568978662 /nfs/dbraw/zinc/97/86/62/568978662.db2.gz LYBVEDYUDWEQDL-GFCCVEGCSA-N -1 3 441.582 4.880 50 30 IJEAHM COC(=O)[C@H](NC(=O)c1ccc(N=Cc2ccccc2[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000252597995 569193385 /nfs/dbraw/zinc/19/33/85/569193385.db2.gz CWYHILHPMCLADW-SPRBNPHMSA-N -1 3 446.547 4.631 50 30 IJEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009272882 569518026 /nfs/dbraw/zinc/51/80/26/569518026.db2.gz IXEFLZDEWCBXOM-QFIPXVFZSA-N -1 3 430.435 4.567 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 ZINC000009302108 569520810 /nfs/dbraw/zinc/52/08/10/569520810.db2.gz FCHOMNSEIPEXEG-QGZVFWFLSA-N -1 3 426.519 4.613 50 30 IJEAHM COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(Cl)c1[O-] ZINC000009311683 556279978 /nfs/dbraw/zinc/27/99/78/556279978.db2.gz JRIGJUAOAUGKDS-AUWJEWJLSA-N -1 3 439.718 4.708 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009357139 556285090 /nfs/dbraw/zinc/28/50/90/556285090.db2.gz YYVKWOWCOIWTQU-HSZRJFAPSA-N -1 3 429.472 4.795 50 30 IJEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009357139 556285094 /nfs/dbraw/zinc/28/50/94/556285094.db2.gz YYVKWOWCOIWTQU-HSZRJFAPSA-N -1 3 429.472 4.795 50 30 IJEAHM CCOc1c([O-])ccc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c1[N+](=O)[O-] ZINC000016267722 556595899 /nfs/dbraw/zinc/59/58/99/556595899.db2.gz WZSITKMSMMVDAB-NVNXTCNLSA-N -1 3 433.873 4.553 50 30 IJEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(F)cc2)NCCc2c[nH]c3ccccc23)n1 ZINC000016957256 557158760 /nfs/dbraw/zinc/15/87/60/557158760.db2.gz UYVRSWDUGMBWRP-UHFFFAOYSA-N -1 3 445.502 4.546 50 30 IJEAHM CCOc1ccc(N=C2C=C([N-]S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 ZINC000100822243 557188484 /nfs/dbraw/zinc/18/84/84/557188484.db2.gz FAHXMXYJADTHIA-CLCOLTQESA-N -1 3 438.530 4.517 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000026779488 557248514 /nfs/dbraw/zinc/24/85/14/557248514.db2.gz BBARPQNVSPAMER-HSZRJFAPSA-N -1 3 428.488 4.880 50 30 IJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000026779488 557248516 /nfs/dbraw/zinc/24/85/16/557248516.db2.gz BBARPQNVSPAMER-HSZRJFAPSA-N -1 3 428.488 4.880 50 30 IJEAHM C=CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)S/C1=N\c1ccccc1 ZINC000101224569 557263740 /nfs/dbraw/zinc/26/37/40/557263740.db2.gz XGSJNCTVUFUYCB-JRLDGGGSSA-N -1 3 445.338 4.953 50 30 IJEAHM COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O ZINC000102522197 557352965 /nfs/dbraw/zinc/35/29/65/557352965.db2.gz SFVKVNQDHBYUPI-MOBKVPTQSA-N -1 3 449.890 4.989 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000102798445 557389166 /nfs/dbraw/zinc/38/91/66/557389166.db2.gz HMFYRQMFERGMMH-HOGKFDNTSA-N -1 3 449.890 4.984 50 30 IJEAHM C=CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=Nc1cccc([O-])c1 ZINC000252614918 569197503 /nfs/dbraw/zinc/19/75/03/569197503.db2.gz JNFRWTHMLBAFLT-YTGHUJMRSA-N -1 3 425.535 4.561 50 30 IJEAHM CCCSc1ncc(Br)c(C(=O)[N-]c2sc3c(c2C#N)CCCC3)n1 ZINC000027795433 569299371 /nfs/dbraw/zinc/29/93/71/569299371.db2.gz BYRTTZWCKXQWMA-UHFFFAOYSA-N -1 3 437.388 4.805 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009333858 569523186 /nfs/dbraw/zinc/52/31/86/569523186.db2.gz ZOFSXIBXQVKLGO-JOCHJYFZSA-N -1 3 444.443 4.695 50 30 IJEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009333858 569523187 /nfs/dbraw/zinc/52/31/87/569523187.db2.gz ZOFSXIBXQVKLGO-JOCHJYFZSA-N -1 3 444.443 4.695 50 30 IJEAHM COc1cc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)ccc1O ZINC000009380496 569527921 /nfs/dbraw/zinc/52/79/21/569527921.db2.gz UISCJBKKXSBJQP-NRFANRHFSA-N -1 3 435.863 4.837 50 30 IJEAHM CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036258517 520533218 /nfs/dbraw/zinc/53/32/18/520533218.db2.gz UVYYDYAEJSKLSM-LICLKQGHSA-N -1 3 431.897 4.598 50 30 IJEAHM COc1cc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000005397487 556050410 /nfs/dbraw/zinc/05/04/10/556050410.db2.gz UOUZZCVSUJVODG-SFHVURJKSA-N -1 3 446.341 4.500 50 30 IJEAHM C=CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)S/C1=N/c1ccccc1 ZINC000008407492 556166733 /nfs/dbraw/zinc/16/67/33/556166733.db2.gz XGSJNCTVUFUYCB-LBCNESNHSA-N -1 3 445.338 4.953 50 30 IJEAHM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009380418 556287111 /nfs/dbraw/zinc/28/71/11/556287111.db2.gz CYIXCDFALUCIJR-KRWDZBQOSA-N -1 3 440.710 4.872 50 30 IJEAHM COCCN1C(=O)C([O-])=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009380418 556287115 /nfs/dbraw/zinc/28/71/15/556287115.db2.gz CYIXCDFALUCIJR-KRWDZBQOSA-N -1 3 440.710 4.872 50 30 IJEAHM COc1cccc(/C=C2\Oc3c(c(C)c(CN4CCCC4)c([O-])c3CN3CCCC3)C2=O)c1 ZINC000011865254 556664333 /nfs/dbraw/zinc/66/43/33/556664333.db2.gz SSFBNZQGXCAXBU-HAHDFKILSA-N -1 3 448.563 4.517 50 30 IJEAHM CCOc1ccc(NC(=N)Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[n-]2)cc1 ZINC000018249885 556688167 /nfs/dbraw/zinc/68/81/67/556688167.db2.gz QBJRRKZANQRICG-UHFFFAOYSA-N -1 3 429.933 4.585 50 30 IJEAHM COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000019536070 556719221 /nfs/dbraw/zinc/71/92/21/556719221.db2.gz VFTYKWFECKNQNX-FQEVSTJZSA-N -1 3 431.916 4.508 50 30 biogenic,in-vitro IJEAHM C=CCn1c(SCCCCCCCC)nc([O-])c([C@@H]2NCCc3ccccc32)c1=O ZINC000097952302 556848808 /nfs/dbraw/zinc/84/88/08/556848808.db2.gz XZCYJZBAUAKYTK-OAQYLSRUSA-N -1 3 427.614 4.823 50 30 IJEAHM COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3ccco3)c(OC)c2)c1[O-] ZINC000098086865 557123033 /nfs/dbraw/zinc/12/30/33/557123033.db2.gz QBTDUISEGRAYKM-SSDVNMTOSA-N -1 3 445.269 4.768 50 30 IJEAHM CCCCCCCc1nc(C#N)c(N=NCc2cc(Br)c([O-])c(OC)c2)o1 ZINC000101411351 557284407 /nfs/dbraw/zinc/28/44/07/557284407.db2.gz FTDFGSHXSAKYJF-WSDLNYQXSA-N -1 3 435.322 4.982 50 30 IJEAHM CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1[O-])C(Cl)(Cl)Cl ZINC000102620135 557359658 /nfs/dbraw/zinc/35/96/58/557359658.db2.gz HEBHCACIRPIMAZ-HNNXBMFYSA-N -1 3 440.824 4.852 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102878059 557407061 /nfs/dbraw/zinc/40/70/61/557407061.db2.gz ACZBLHXKIFAVBZ-YDJIHCHBSA-N -1 3 434.517 4.703 50 30 IJEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102878059 557407062 /nfs/dbraw/zinc/40/70/62/557407062.db2.gz ACZBLHXKIFAVBZ-YDJIHCHBSA-N -1 3 434.517 4.703 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102931729 557413150 /nfs/dbraw/zinc/41/31/50/557413150.db2.gz HDDXGUBFYVPAFJ-NHFXJNLRSA-N -1 3 434.517 4.703 50 30 IJEAHM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102931729 557413152 /nfs/dbraw/zinc/41/31/52/557413152.db2.gz HDDXGUBFYVPAFJ-NHFXJNLRSA-N -1 3 434.517 4.703 50 30 IJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 ZINC000000934483 568638696 /nfs/dbraw/zinc/63/86/96/568638696.db2.gz HZFCUCKSSCESRH-FQEVSTJZSA-N -1 3 449.304 4.935 50 30 IJEAHM Cc1ccc(S(=O)(=O)N=C(Nc2ccc([O-])c(Br)c2)c2ccccc2)cc1 ZINC000006133260 568845062 /nfs/dbraw/zinc/84/50/62/568845062.db2.gz VQMQSNNQCSTJFK-UHFFFAOYSA-N -1 3 445.338 4.711 50 30 IJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008996789 569495923 /nfs/dbraw/zinc/49/59/23/569495923.db2.gz NWRYNBCBRLQHSL-JOCHJYFZSA-N -1 3 432.476 4.898 50 30 IJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009088851 569500930 /nfs/dbraw/zinc/50/09/30/569500930.db2.gz XMTPXMPTTXWMFT-JOCHJYFZSA-N -1 3 444.443 4.776 50 30 IJEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009124469 569504365 /nfs/dbraw/zinc/50/43/65/569504365.db2.gz PXLJRIDIKFBGDY-JLTOFOAXSA-N -1 3 432.501 4.558 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000009470821 569538894 /nfs/dbraw/zinc/53/88/94/569538894.db2.gz NUAMPUWGBBPLRO-QFIPXVFZSA-N -1 3 432.476 4.727 50 30 IJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000012486249 520880533 /nfs/dbraw/zinc/88/05/33/520880533.db2.gz COHLQKJOHVEKRQ-HSZRJFAPSA-N -1 3 428.488 4.880 50 30 IJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000012486249 520880540 /nfs/dbraw/zinc/88/05/40/520880540.db2.gz COHLQKJOHVEKRQ-HSZRJFAPSA-N -1 3 428.488 4.880 50 30 IJEAHM COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3CN3CCC[C@@H](C)C3)C1=O)cn2C ZINC000020663680 525597787 /nfs/dbraw/zinc/59/77/87/525597787.db2.gz ALLOFORPFNVPQA-JKHIYUEESA-N -1 3 432.520 4.741 50 30 IJEAHM O=C1c2ccc([O-])c(CN3CCCCCC3)c2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000013655616 527122499 /nfs/dbraw/zinc/12/24/99/527122499.db2.gz HZWXXPCRXKXTSW-NHDPSOOVSA-N -1 3 441.911 4.904 50 30 IJEAHM COc1ccccc1C=CC(=O)[N-]C1=NN2C(=NC(c3ccccc3)=C[C@H]2c2ccccc2)N1 ZINC000002592229 555789270 /nfs/dbraw/zinc/78/92/70/555789270.db2.gz KVPQGJQVHNHOAL-OFYULWLWSA-N -1 3 449.514 4.993 50 30 IJEAHM CN(CCN(C)/N=C/c1c(O)ccc2ccccc21)/N=C/c1c([O-])ccc2ccccc21 ZINC000002898732 555860619 /nfs/dbraw/zinc/86/06/19/555860619.db2.gz KBMCBGWNAQKUKX-XUIWWLCJSA-N -1 3 426.520 4.636 50 30 IJEAHM CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc(Br)c1[O-] ZINC000008451996 556182479 /nfs/dbraw/zinc/18/24/79/556182479.db2.gz XBXLMFFUVKCVPS-XKOOYEHJSA-N -1 3 433.327 4.787 50 30 IJEAHM COC(=O)[C@@H](NC(=O)c1ccc(/N=C\c2ccccc2[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000100845858 557277194 /nfs/dbraw/zinc/27/71/94/557277194.db2.gz CWYHILHPMCLADW-LPPAQDPDSA-N -1 3 446.547 4.631 50 30 IJEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000101502784 557289975 /nfs/dbraw/zinc/28/99/75/557289975.db2.gz YPGUQHRFLCYIHA-HOGKFDNTSA-N -1 3 446.890 4.925 50 30 IJEAHM O=C(/C=C\c1ccccc1Cl)c1cc(Br)cc(Br)c([O-])c1=O ZINC000033910886 557383385 /nfs/dbraw/zinc/38/33/85/557383385.db2.gz WEZVEUQSHLLHQL-WAYWQWQTSA-N -1 3 444.506 4.827 50 30 IJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000102859569 557399749 /nfs/dbraw/zinc/39/97/49/557399749.db2.gz DNLDFYXATMFMGW-LFVOPCPISA-N -1 3 449.488 4.603 50 30 IJEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])C=Cc1ccccc1 ZINC000102866778 557404781 /nfs/dbraw/zinc/40/47/81/557404781.db2.gz DXRNOFPZWAOQQM-VCLBYKBQSA-N -1 3 426.428 4.777 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000104078464 557449741 /nfs/dbraw/zinc/44/97/41/557449741.db2.gz BAMRLDRIKVNSNG-ZHHPLPSFSA-N -1 3 429.472 4.639 50 30 IJEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C)cc2)cc1OC ZINC000104078464 557449746 /nfs/dbraw/zinc/44/97/46/557449746.db2.gz BAMRLDRIKVNSNG-ZHHPLPSFSA-N -1 3 429.472 4.639 50 30 IJEAHM C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2[O-])nnc1-c1cc2ccccc2o1 ZINC000015018925 568828073 /nfs/dbraw/zinc/82/80/73/568828073.db2.gz RQNCXQPIJAZVQK-UHFFFAOYSA-N -1 3 440.912 4.967 50 30 IJEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccc(Br)cc2)sc2c1CCCCC2 ZINC000002330693 569274593 /nfs/dbraw/zinc/27/45/93/569274593.db2.gz BTAZDFTZEIONBK-UHFFFAOYSA-N -1 3 434.384 4.778 50 30 IJEAHM CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4[O-])nc3c1[C@H]2c1ccccc1 ZINC000002401765 569299618 /nfs/dbraw/zinc/29/96/18/569299618.db2.gz CMQUCFDLGPRXPF-FQEVSTJZSA-N -1 3 438.487 4.664 50 30 IJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)n1 ZINC000002479007 569404600 /nfs/dbraw/zinc/40/46/00/569404600.db2.gz BQENCIVADLPDKC-QFIPXVFZSA-N -1 3 447.922 4.892 50 30 IJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000002501852 569405927 /nfs/dbraw/zinc/40/59/27/569405927.db2.gz WACVFNOZAPGSHU-IBGZPJMESA-N -1 3 433.533 4.927 50 30 IJEAHM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccs3)cc2)c1 ZINC000008400614 569463555 /nfs/dbraw/zinc/46/35/55/569463555.db2.gz CQNKMEMPVCZENL-VAWYXSNFSA-N -1 3 426.519 4.560 50 30 IJEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009124470 569504371 /nfs/dbraw/zinc/50/43/71/569504371.db2.gz PXLJRIDIKFBGDY-VLIAUNLRSA-N -1 3 432.501 4.558 50 30 IJEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc2OCC(C)(C)C1=O ZINC000009171017 569509363 /nfs/dbraw/zinc/50/93/63/569509363.db2.gz VECMRRICWFLYKX-UHFFFAOYSA-N -1 3 442.581 4.723 50 30 IJEAHM C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2[O-])c1 ZINC000012849331 518820314 /nfs/dbraw/zinc/82/03/14/518820314.db2.gz VMZNZKHCGQFRNB-UHFFFAOYSA-N -1 3 442.924 4.679 50 30 IJEAHM CCOc1cc(/C=C\C(=O)c2nnn(-c3ccc(C)cc3)c2C)cc(Br)c1[O-] ZINC000096133846 520637987 /nfs/dbraw/zinc/63/79/87/520637987.db2.gz AUFNJOWYFLUZEF-YFHOEESVSA-N -1 3 442.313 4.647 50 30 IJEAHM C[C@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000020650327 524092432 /nfs/dbraw/zinc/09/24/32/524092432.db2.gz CQEZUTLYWOFDHN-DGKJUAPTSA-N -1 3 441.911 4.760 50 30 IJEAHM C[C@@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020649441 524113904 /nfs/dbraw/zinc/11/39/04/524113904.db2.gz MFTMMLJPJKJNHH-YYLUKMIBSA-N -1 3 441.911 4.903 50 30 IJEAHM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(C)cc3)cc2)c1 ZINC000008666704 556197882 /nfs/dbraw/zinc/19/78/82/556197882.db2.gz MTWBMDLHIZKSNB-PFONDFGASA-N -1 3 434.517 4.807 50 30 IJEAHM COc1cc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2C)ccc1O ZINC000015769212 556549888 /nfs/dbraw/zinc/54/98/88/556549888.db2.gz ZBEKLAZLSRXWTC-DKOVKCOZSA-N -1 3 441.483 4.892 50 30 IJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000100913905 557278372 /nfs/dbraw/zinc/27/83/72/557278372.db2.gz CJHAFSLTGIYZFY-FQEVSTJZSA-N -1 3 429.476 4.507 50 30 IJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102881450 557407745 /nfs/dbraw/zinc/40/77/45/557407745.db2.gz NFNKNBQKPDQISE-MRJHHRETSA-N -1 3 442.496 4.931 50 30 IJEAHM N#Cc1c([N-]C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc2c1CCC2 ZINC000000918313 568636434 /nfs/dbraw/zinc/63/64/34/568636434.db2.gz FARCGZYPALNTDZ-UHFFFAOYSA-N -1 3 443.410 4.682 50 30 IJEAHM C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1[O-] ZINC000001105666 568833162 /nfs/dbraw/zinc/83/31/62/568833162.db2.gz ZEZLHKYOGQEOOF-UHFFFAOYSA-N -1 3 449.561 4.691 50 30 IJEAHM COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)N(C)C2=O)cc(Br)c1[O-] ZINC000252621984 569201727 /nfs/dbraw/zinc/20/17/27/569201727.db2.gz NLQQNQDQZOBFMZ-NOPVENIWSA-N -1 3 433.327 4.706 50 30 IJEAHM N#Cc1c2c(sc1NC(=O)CSc1nnc([N-]c3ccccc3F)s1)CCCC2 ZINC000013141178 569311478 /nfs/dbraw/zinc/31/14/78/569311478.db2.gz FLFYUINGDIJUNT-UHFFFAOYSA-N -1 3 445.570 4.964 50 30 IJEAHM N#Cc1c([N-]C(=O)c2cnn3c2nc(-c2ccco2)cc3C(F)(F)F)sc2c1CCC2 ZINC000002778174 569420788 /nfs/dbraw/zinc/42/07/88/569420788.db2.gz LRJKMWOQZKGACV-UHFFFAOYSA-N -1 3 443.410 4.682 50 30 IJEAHM COc1ccc(OC)c(/N=C/c2c([O-])c(OC)cc(Br)c2Br)c1 ZINC000003066659 569439732 /nfs/dbraw/zinc/43/97/32/569439732.db2.gz NVDIJHILBKFJOG-UFWORHAWSA-N -1 3 445.107 4.694 50 30 IJEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000008827734 569477724 /nfs/dbraw/zinc/47/77/24/569477724.db2.gz NOOPMZSNYSINOC-QFIPXVFZSA-N -1 3 432.476 4.863 50 30 IJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000009243281 569514841 /nfs/dbraw/zinc/51/48/41/569514841.db2.gz SUMODNYZSGUQHY-HSZRJFAPSA-N -1 3 427.456 4.681 50 30 IJEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000009243281 569514842 /nfs/dbraw/zinc/51/48/42/569514842.db2.gz SUMODNYZSGUQHY-HSZRJFAPSA-N -1 3 427.456 4.681 50 30 IJEAHM O=C1[N-]/C(=N\N=C\c2ccc(-c3ccccc3Cl)o2)S[C@@H]1Cc1ccc(F)cc1 ZINC000009271857 569517808 /nfs/dbraw/zinc/51/78/08/569517808.db2.gz FGQHVSFPXJJRPM-QVHMZZSFSA-N -1 3 427.888 4.903 50 30 IJEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000009380446 569527938 /nfs/dbraw/zinc/52/79/38/569527938.db2.gz ADXQNBFVWFBMMT-JOCHJYFZSA-N -1 3 430.435 4.567 50 30 IJEAHM CCN(CC)c1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000012348310 520923946 /nfs/dbraw/zinc/92/39/46/520923946.db2.gz BLFQUCCNHHBNNH-QFIPXVFZSA-N -1 3 428.536 4.576 50 30 IJEAHM COc1cc(/C=C/C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc(Cl)c1[O-] ZINC000012607390 521940980 /nfs/dbraw/zinc/94/09/80/521940980.db2.gz SZFXPASVUFDQDL-HWKANZROSA-N -1 3 437.805 4.858 50 30 IJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 ZINC000100455278 525382498 /nfs/dbraw/zinc/38/24/98/525382498.db2.gz QVBCIMMCPPVYJW-MOBKVPTQSA-N -1 3 449.890 4.984 50 30 IJEAHM N#Cc1ccc(CSc2nnc([N-]C(=O)c3ccc(Br)s3)s2)cc1 ZINC000021345292 526632412 /nfs/dbraw/zinc/63/24/12/526632412.db2.gz YYFAAOVBANRWNE-UHFFFAOYSA-N -1 3 437.369 4.778 50 30 IJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1cccs1 ZINC000018200004 527456315 /nfs/dbraw/zinc/45/63/15/527456315.db2.gz KDNAWTGAAHCLQE-SZNDQCEHSA-N -1 3 429.501 4.778 50 30 IJEAHM O=C1C(=O)N(c2nc3ccccc3s2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccccc1 ZINC000000846440 555569631 /nfs/dbraw/zinc/56/96/31/555569631.db2.gz NMECKSIBTJNFFA-FQEVSTJZSA-N -1 3 428.469 4.785 50 30 IJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)o1 ZINC000001117711 555635133 /nfs/dbraw/zinc/63/51/33/555635133.db2.gz LTBWQGPISGZOQU-GOSISDBHSA-N -1 3 442.265 4.722 50 30 IJEAHM COc1cccc([C@H]2C(=C([O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)c1 ZINC000001153920 555657828 /nfs/dbraw/zinc/65/78/28/555657828.db2.gz 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IJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1C ZINC000026779490 557248437 /nfs/dbraw/zinc/24/84/37/557248437.db2.gz BBARPQNVSPAMER-QHCPKHFHSA-N -1 3 428.488 4.880 50 30 IJEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc(OC(F)(F)F)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018200274 557248947 /nfs/dbraw/zinc/24/89/47/557248947.db2.gz SIZCUYYRPHKPGZ-ZBEGNZNMSA-N -1 3 431.370 4.565 50 30 IJEAHM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)c1 ZINC000100820634 557276670 /nfs/dbraw/zinc/27/66/70/557276670.db2.gz FPELRVRVQZJDHZ-YPKPFQOOSA-N -1 3 438.480 4.638 50 30 aggregator IJEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1 ZINC000102539899 557346661 /nfs/dbraw/zinc/34/66/61/557346661.db2.gz DNFNOPFKYSIWDO-YDJIHCHBSA-N -1 3 434.835 4.875 50 30 IJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102623609 557360000 /nfs/dbraw/zinc/36/00/00/557360000.db2.gz KAQMBPBZAUZKEA-YHSLPNTHSA-N -1 3 446.528 4.655 50 30 IJEAHM 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