smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036257287 522894532 /nfs/dbraw/zinc/89/45/32/522894532.db2.gz GCRMJJXALPQMHO-CXUHLZMHSA-N -1 3 401.871 4.508 50 30 HJEAHM COc1cc2nc(/N=C/c3cc(Br)ccc3[O-])sc2c(OC)c1OC ZINC000025559485 523064636 /nfs/dbraw/zinc/06/46/36/523064636.db2.gz GCSLZWXWLFLSNX-UFWORHAWSA-N -1 3 423.288 4.541 50 30 HJEAHM C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc([O-])c2CN2CCCCC2)C1=O ZINC000020612353 525065438 /nfs/dbraw/zinc/06/54/38/525065438.db2.gz JEIMDECKCJBDHW-GMPVXANTSA-N -1 3 403.478 4.702 50 30 biogenic HJEAHM O=[N+]([O-])c1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3[O-])n2)cc1 ZINC000004452438 557555832 /nfs/dbraw/zinc/55/58/32/557555832.db2.gz YYUUIKCKSSNIQE-BUVRLJJBSA-N -1 3 411.421 4.870 50 30 HJEAHM O=C1[N-]/C(=N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@@H]1Cc1ccccc1 ZINC000005050051 557630384 /nfs/dbraw/zinc/63/03/84/557630384.db2.gz PNAGJOKXNXJARI-AYBNGVQBSA-N -1 3 409.898 4.764 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005490655 557657312 /nfs/dbraw/zinc/65/73/12/557657312.db2.gz UQHLWSWZRFEYKP-HSZRJFAPSA-N -1 3 412.489 4.844 50 30 HJEAHM Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005490655 557657316 /nfs/dbraw/zinc/65/73/16/557657316.db2.gz UQHLWSWZRFEYKP-HSZRJFAPSA-N -1 3 412.489 4.844 50 30 HJEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000005562906 557662188 /nfs/dbraw/zinc/66/21/88/557662188.db2.gz DBOKZNVYUVBGNX-JOCHJYFZSA-N -1 3 415.420 4.811 50 30 HJEAHM CSc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000005997463 557683650 /nfs/dbraw/zinc/68/36/50/557683650.db2.gz PEOJFVWQTHMENC-LJQANCHMSA-N -1 3 403.507 4.864 50 30 HJEAHM CCCCCCCCSc1nc([O-])c([C@@H]2NCCc3ccccc32)c(=O)n1CC ZINC000097952455 558863858 /nfs/dbraw/zinc/86/38/58/558863858.db2.gz WJXMCCJTYPXIIB-HXUWFJFHSA-N -1 3 415.603 4.657 50 30 HJEAHM CCCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccc(Br)cc1 ZINC000098002607 559016522 /nfs/dbraw/zinc/01/65/22/559016522.db2.gz FCOLTAKRZISFBI-XDJHFCHBSA-N -1 3 403.386 4.843 50 30 HJEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000102803367 560826512 /nfs/dbraw/zinc/82/65/12/560826512.db2.gz VQLAVEZRTRLSMZ-SELCWUDQSA-N -1 3 420.446 4.671 50 30 HJEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000102801502 560828591 /nfs/dbraw/zinc/82/85/91/560828591.db2.gz BOWPPDMDZVRKQE-JBCNATCCSA-N -1 3 419.864 4.975 50 30 HJEAHM Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)o1 ZINC000000796065 568481399 /nfs/dbraw/zinc/48/13/99/568481399.db2.gz ONXQWSOZKQQZHI-GOSISDBHSA-N -1 3 420.446 4.882 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000005800538 568735570 /nfs/dbraw/zinc/73/55/70/568735570.db2.gz FSCWRMDCZOYEJL-NRFANRHFSA-N -1 3 402.450 4.889 50 30 HJEAHM CCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)=C(C)[O-] ZINC000001125991 568770362 /nfs/dbraw/zinc/77/03/62/568770362.db2.gz ZWNNEGRKSAKQGB-JOCHJYFZSA-N -1 3 416.502 4.900 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000005884234 568828093 /nfs/dbraw/zinc/82/80/93/568828093.db2.gz QRZDQBIKHRKLJN-IBGZPJMESA-N -1 3 404.491 4.851 50 30 HJEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000005884234 568828095 /nfs/dbraw/zinc/82/80/95/568828095.db2.gz QRZDQBIKHRKLJN-IBGZPJMESA-N -1 3 404.491 4.851 50 30 HJEAHM COc1cc(Br)c(Br)c(/C=N/c2cc(C)ccc2O)c1[O-] ZINC000001435112 568942880 /nfs/dbraw/zinc/94/28/80/568942880.db2.gz LOPCMEZKTRNEDW-CNHKJKLMSA-N -1 3 415.081 4.690 50 30 HJEAHM O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3[O-])n2)c1 ZINC000252628464 569311310 /nfs/dbraw/zinc/31/13/10/569311310.db2.gz SQXPUWXRFQNIGW-UHFFFAOYSA-N -1 3 411.421 4.870 50 30 HJEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009009725 571210154 /nfs/dbraw/zinc/21/01/54/571210154.db2.gz WGBRONFPVVZFNK-QFIPXVFZSA-N -1 3 416.452 4.675 50 30 HJEAHM CN(C)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009009725 571210157 /nfs/dbraw/zinc/21/01/57/571210157.db2.gz WGBRONFPVVZFNK-QFIPXVFZSA-N -1 3 416.452 4.675 50 30 HJEAHM C[C@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020647246 526251609 /nfs/dbraw/zinc/25/16/09/526251609.db2.gz OFZIQMLPDKGXPI-OHHQFBAHSA-N -1 3 402.494 4.875 50 30 HJEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000000836149 557096462 /nfs/dbraw/zinc/09/64/62/557096462.db2.gz ZCCMBQJRBBVELA-MRXNPFEDSA-N -1 3 406.663 4.592 50 30 HJEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000000836149 557096464 /nfs/dbraw/zinc/09/64/64/557096464.db2.gz ZCCMBQJRBBVELA-MRXNPFEDSA-N -1 3 406.663 4.592 50 30 HJEAHM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000005817202 557676190 /nfs/dbraw/zinc/67/61/90/557676190.db2.gz OWNMBQXXFRQTMN-GOSISDBHSA-N -1 3 419.506 4.619 50 30 HJEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1[O-] ZINC000006819422 557724824 /nfs/dbraw/zinc/72/48/24/557724824.db2.gz YIFCCCRFFMMKSL-OLZOCXBDSA-N -1 3 417.914 4.510 50 30 HJEAHM Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-][C@H]3CCCC[C@@H]3C)c2)cc1F ZINC000003022993 557781843 /nfs/dbraw/zinc/78/18/43/557781843.db2.gz IMGZGBKHTIEVPU-LIRRHRJNSA-N -1 3 422.497 4.767 50 30 HJEAHM Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-][C@@H]3CCCC[C@H]3C)c2)cc1F ZINC000003022992 557781877 /nfs/dbraw/zinc/78/18/77/557781877.db2.gz IMGZGBKHTIEVPU-AUUYWEPGSA-N -1 3 422.497 4.767 50 30 HJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009274102 557834356 /nfs/dbraw/zinc/83/43/56/557834356.db2.gz USAPVZRYOZBWHN-LJQANCHMSA-N -1 3 420.490 4.633 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000019138008 558846473 /nfs/dbraw/zinc/84/64/73/558846473.db2.gz BQONSNKJBVVGTG-LJQANCHMSA-N -1 3 419.506 4.753 50 30 HJEAHM CCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466959 559118943 /nfs/dbraw/zinc/11/89/43/559118943.db2.gz PYEJOGOZDWRRER-XAEZOWLJSA-N -1 3 418.902 4.687 50 30 HJEAHM CC(C)(C)c1cc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc(C(C)(C)C)c1O ZINC000018200419 560782969 /nfs/dbraw/zinc/78/29/69/560782969.db2.gz PJUITQBRDZSQDN-KRWDZBQOSA-N -1 3 409.530 4.980 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102601990 560817722 /nfs/dbraw/zinc/81/77/22/560817722.db2.gz ITUNQFROUGPCTJ-MRJHHRETSA-N -1 3 414.417 4.530 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(O)cc2)cc1Cl ZINC000102802959 560826356 /nfs/dbraw/zinc/82/63/56/560826356.db2.gz CXCPAPZMXWLCGK-JBCNATCCSA-N -1 3 419.864 4.980 50 30 HJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000102803856 560826652 /nfs/dbraw/zinc/82/66/52/560826652.db2.gz YIKMGGFYGJEZGB-LFVOPCPISA-N -1 3 419.506 4.596 50 30 HJEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000102857804 560831085 /nfs/dbraw/zinc/83/10/85/560831085.db2.gz BWTAEHPYBOAJDO-MOBKVPTQSA-N -1 3 416.452 4.518 50 30 HJEAHM CN(C)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000102857804 560831086 /nfs/dbraw/zinc/83/10/86/560831086.db2.gz BWTAEHPYBOAJDO-MOBKVPTQSA-N -1 3 416.452 4.518 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2F)sc1C ZINC000102864270 560832436 /nfs/dbraw/zinc/83/24/36/560832436.db2.gz KDGCNAUPFDFQEG-WOOAAIBNSA-N -1 3 422.481 4.834 50 30 HJEAHM Cc1cc2sc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@@H]3c3ccco3)nc2c(C)c1 ZINC000000796076 568481433 /nfs/dbraw/zinc/48/14/33/568481433.db2.gz QZKLPHAJWZMAKN-SFHVURJKSA-N -1 3 420.446 4.882 50 30 HJEAHM N#Cc1cnc(Cl)c([N-]S(=O)(=O)c2ccc3c(Cl)ccc(Cl)c3c2)c1 ZINC000225606042 568775849 /nfs/dbraw/zinc/77/58/49/568775849.db2.gz IEVDVVIQBPAXBP-UHFFFAOYSA-N -1 3 412.685 4.867 50 30 HJEAHM CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CC[C@H](C)C3)c([O-])c1 ZINC000002736718 568805545 /nfs/dbraw/zinc/80/55/45/568805545.db2.gz JWPKYLUMORLXQF-WQEJZQBCSA-N -1 3 400.544 4.962 50 30 HJEAHM C=CCn1c(SCC(=O)c2c(C)n(C)c3ccccc32)nnc1-c1ccccc1[O-] ZINC000007462485 568969148 /nfs/dbraw/zinc/96/91/48/568969148.db2.gz FWWQZAMVUWGNMQ-UHFFFAOYSA-N -1 3 418.522 4.612 50 30 HJEAHM O=C1[N-]/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)S[C@@H]1Cc1ccccc1 ZINC000006885273 569169098 /nfs/dbraw/zinc/16/90/98/569169098.db2.gz UELGCEWCQOUDJP-QNDYCBLQSA-N -1 3 409.898 4.764 50 30 HJEAHM CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1[O-] ZINC000252634235 569315430 /nfs/dbraw/zinc/31/54/30/569315430.db2.gz WLIXETYNUYQEBF-BNCGLULESA-N -1 3 418.902 4.687 50 30 HJEAHM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000008817468 571121440 /nfs/dbraw/zinc/12/14/40/571121440.db2.gz AYGPQWUKYDHIQY-LJQANCHMSA-N -1 3 420.490 4.551 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(C)cc2)no1 ZINC000008996340 571208868 /nfs/dbraw/zinc/20/88/68/571208868.db2.gz YACPFLXDNPGORQ-NRFANRHFSA-N -1 3 414.417 4.821 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2)n1 ZINC000004623849 557573774 /nfs/dbraw/zinc/57/37/74/557573774.db2.gz LFHWBLMULRERCC-HXUWFJFHSA-N -1 3 404.853 4.826 50 30 HJEAHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccc([O-])c(Br)c1 ZINC000004691386 557581774 /nfs/dbraw/zinc/58/17/74/557581774.db2.gz NYBXIQJSWFPLGA-FBCYGCLPSA-N -1 3 404.142 4.528 50 30 HJEAHM O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3[O-])n2)c1 ZINC000004947473 557616098 /nfs/dbraw/zinc/61/60/98/557616098.db2.gz SQXPUWXRFQNIGW-BUVRLJJBSA-N -1 3 411.421 4.870 50 30 HJEAHM O=C1[N-]/C(=N\N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@@H]1Cc1ccccc1 ZINC000013595788 558547080 /nfs/dbraw/zinc/54/70/80/558547080.db2.gz PNAGJOKXNXJARI-QNDYCBLQSA-N -1 3 409.898 4.764 50 30 HJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000100342915 559195863 /nfs/dbraw/zinc/19/58/63/559195863.db2.gz PFWSAMONBAYKQY-MRJHHRETSA-N -1 3 419.864 4.975 50 30 HJEAHM CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1[O-] ZINC000096568984 568760951 /nfs/dbraw/zinc/76/09/51/568760951.db2.gz WLIXETYNUYQEBF-YJGHASPHSA-N -1 3 418.902 4.687 50 30 HJEAHM O=C(NC([N-]c1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000002311395 569373871 /nfs/dbraw/zinc/37/38/71/569373871.db2.gz HAZGAFCWGOAYLT-UHFFFAOYSA-N -1 3 415.696 4.537 50 30 HJEAHM [O-]c1ccc(Br)cc1CN=Nc1ccnc(SCc2ccccc2)n1 ZINC000009031792 571212695 /nfs/dbraw/zinc/21/26/95/571212695.db2.gz YZMOSJNPFJGDBJ-SRZZPIQSSA-N -1 3 415.316 4.683 50 30 HJEAHM N#Cc1ccc(NC(=O)CSc2nnc([N-]c3ccccc3F)s2)cc1Cl ZINC000009478372 571261894 /nfs/dbraw/zinc/26/18/94/571261894.db2.gz BRYNOQSKSMYTMU-UHFFFAOYSA-N -1 3 419.894 4.677 50 30 HJEAHM CCOC(=O)C1=C(Nc2ccccc2Cl)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036258332 520539528 /nfs/dbraw/zinc/53/95/28/520539528.db2.gz ZLSFIRSLGAOGLG-GZTJUZNOSA-N -1 3 415.898 4.898 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4[nH]3)[C@H]2c2ccc(C)cc2)cc1 ZINC000032624675 526030765 /nfs/dbraw/zinc/03/07/65/526030765.db2.gz RANYBPDPEAKSPZ-QFIPXVFZSA-N -1 3 423.472 4.963 50 30 HJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccccc4[nH]3)[C@H]2c2ccc(C)cc2)cc1 ZINC000032624675 526030776 /nfs/dbraw/zinc/03/07/76/526030776.db2.gz RANYBPDPEAKSPZ-QFIPXVFZSA-N -1 3 423.472 4.963 50 30 HJEAHM Cc1ccc2[nH]c(CSc3nnc([N-]C(=O)c4cccs4)s3)cc(=O)c2c1 ZINC000033063896 526101083 /nfs/dbraw/zinc/10/10/83/526101083.db2.gz IMDAWXFMDWMFIZ-UHFFFAOYSA-N -1 3 414.537 4.678 50 30 HJEAHM O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@H](c3cc(Br)ccc3[O-])[C@H]12 ZINC000002276900 557333765 /nfs/dbraw/zinc/33/37/65/557333765.db2.gz SIIVMINAGCLFJQ-ICSRJNTNSA-N -1 3 422.278 4.561 50 30 HJEAHM O=[N+]([O-])c1ccccc1CN=Nc1nc(-c2ccccc2)cc(-c2ccccc2[O-])n1 ZINC000004452435 557555819 /nfs/dbraw/zinc/55/58/19/557555819.db2.gz KKYBPGVFJQIUQJ-BUVRLJJBSA-N -1 3 411.421 4.870 50 30 HJEAHM CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc([O-])cc2)C1=O ZINC000004696128 557582390 /nfs/dbraw/zinc/58/23/90/557582390.db2.gz PAIWYDUPHPYXLQ-WJDWOHSUSA-N -1 3 401.871 4.589 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005446228 557654405 /nfs/dbraw/zinc/65/44/05/557654405.db2.gz SAJIJCOZJIHLFV-OAQYLSRUSA-N -1 3 403.409 4.623 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)sc1C ZINC000005490362 557657343 /nfs/dbraw/zinc/65/73/43/557657343.db2.gz ZCHJNLHISTYJPV-GOSISDBHSA-N -1 3 408.454 4.682 50 30 HJEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1[O-] ZINC000006819425 557724919 /nfs/dbraw/zinc/72/49/19/557724919.db2.gz YIFCCCRFFMMKSL-QWHCGFSZSA-N -1 3 417.914 4.510 50 30 HJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000009012954 557819055 /nfs/dbraw/zinc/81/90/55/557819055.db2.gz IUWUDSUVNISLAF-NRFANRHFSA-N -1 3 403.409 4.617 50 30 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Cc1ccc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccc(C(C)C)cc3)n2)cc1 ZINC000012653130 558444243 /nfs/dbraw/zinc/44/42/43/558444243.db2.gz LDHVBNPBJSBSOB-UHFFFAOYSA-N -1 3 407.543 4.552 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000016973195 558810940 /nfs/dbraw/zinc/81/09/40/558810940.db2.gz NJJZRQMOFVRMCP-FQEVSTJZSA-N -1 3 404.853 4.826 50 30 HJEAHM COc1cccc(NC(=Nc2nc(C)cc(C)n2)[N-]C(=O)Nc2ccc(Cl)cc2)c1 ZINC000017028893 558812403 /nfs/dbraw/zinc/81/24/03/558812403.db2.gz FWPWSPXLABUDKU-UHFFFAOYSA-N -1 3 424.892 4.677 50 30 HJEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)c2ccccc23)cc1 ZINC000017092669 558821092 /nfs/dbraw/zinc/82/10/92/558821092.db2.gz JQSYYXUABOVQTC-FQEVSTJZSA-N -1 3 421.456 4.752 50 30 HJEAHM O=C1[N-]/C(=N/N=C/c2ccccc2Cl)S[C@@H]1Cc1cc(Cl)ccc1Cl ZINC000018209296 558833517 /nfs/dbraw/zinc/83/35/17/558833517.db2.gz PUDREYXQWCINLU-MNPVBQOISA-N -1 3 412.729 4.811 50 30 HJEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc4nccc(-c5cccs5)n4n3)sc2C1 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401.484 4.822 50 30 HJEAHM [O-]c1ccc(Br)cc1/C=N/c1ccc(I)cc1 ZINC000096068552 559094360 /nfs/dbraw/zinc/09/43/60/559094360.db2.gz YMIROWRIICBWFR-LZYBPNLTSA-N -1 3 402.029 4.510 50 30 HJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000100240985 559186473 /nfs/dbraw/zinc/18/64/73/559186473.db2.gz LQFGPOWYEJAHEM-MOBKVPTQSA-N -1 3 417.436 4.851 50 30 HJEAHM C[C@H]1Cc2cc(-c3cc(C(=O)[N-]c4sc5c(c4C#N)CCCC5)no3)ccc2O1 ZINC000011914778 559267626 /nfs/dbraw/zinc/26/76/26/559267626.db2.gz ZRFPTQSWEYXVAA-LBPRGKRZSA-N -1 3 405.479 4.729 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000102540255 560814287 /nfs/dbraw/zinc/81/42/87/560814287.db2.gz XZSGDJRUOGHCJY-WOOAAIBNSA-N -1 3 422.481 4.834 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102601984 560817754 /nfs/dbraw/zinc/81/77/54/560817754.db2.gz ITUNQFROUGPCTJ-JBCNATCCSA-N -1 3 414.417 4.530 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102723873 560821558 /nfs/dbraw/zinc/82/15/58/560821558.db2.gz IXBTVVYFIXFCKZ-MRJHHRETSA-N -1 3 416.477 4.907 50 30 HJEAHM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102723873 560821560 /nfs/dbraw/zinc/82/15/60/560821560.db2.gz IXBTVVYFIXFCKZ-MRJHHRETSA-N -1 3 416.477 4.907 50 30 HJEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc(Cl)c1 ZINC000102798559 560828090 /nfs/dbraw/zinc/82/80/90/560828090.db2.gz BBMBNWZEFDTSRW-JBCNATCCSA-N -1 3 419.864 4.975 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@H]2c2ccc(C)cc2)no1 ZINC000102802808 560828813 /nfs/dbraw/zinc/82/88/13/560828813.db2.gz RXGDJSSIZCZDSC-JBCNATCCSA-N -1 3 414.417 4.664 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102802586 560828912 /nfs/dbraw/zinc/82/89/12/560828912.db2.gz WFPUONNYJFGTTG-JBCNATCCSA-N -1 3 414.417 4.530 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000102878270 560833415 /nfs/dbraw/zinc/83/34/15/560833415.db2.gz JWBLHVUGCHVSGA-JBCNATCCSA-N -1 3 405.400 4.900 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc4ccccc4c3)[C@H]2c2ccccc2)no1 ZINC000005800499 568735448 /nfs/dbraw/zinc/73/54/48/568735448.db2.gz DMWNBZWRWIQUGQ-JOCHJYFZSA-N -1 3 410.429 4.919 50 30 HJEAHM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccccc2)no1 ZINC000005800499 568735451 /nfs/dbraw/zinc/73/54/51/568735451.db2.gz DMWNBZWRWIQUGQ-JOCHJYFZSA-N -1 3 410.429 4.919 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000005446127 568907012 /nfs/dbraw/zinc/90/70/12/568907012.db2.gz FFBMCFFWPVTHHK-FQEVSTJZSA-N -1 3 404.853 4.826 50 30 HJEAHM Cn1c(C(C#N)=C([O-])c2cc(-c3cccnc3)nc3ccccc32)nc2ccccc21 ZINC000006648217 569080750 /nfs/dbraw/zinc/08/07/50/569080750.db2.gz KKJSLVZYOPJFAN-IBGZPJMESA-N -1 3 403.445 4.674 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2)sc1C ZINC000017123995 569275238 /nfs/dbraw/zinc/27/52/38/569275238.db2.gz FAANGRNSSNMDEV-IBGZPJMESA-N -1 3 404.491 4.851 50 30 HJEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)sc1C ZINC000017123995 569275239 /nfs/dbraw/zinc/27/52/39/569275239.db2.gz FAANGRNSSNMDEV-IBGZPJMESA-N -1 3 404.491 4.851 50 30 HJEAHM COC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036257475 522895031 /nfs/dbraw/zinc/89/50/31/522895031.db2.gz FDVPCDVDMWIVAF-MHWRWJLKSA-N -1 3 401.871 4.508 50 30 HJEAHM C[C@@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020647243 524116421 /nfs/dbraw/zinc/11/64/21/524116421.db2.gz OFZIQMLPDKGXPI-DXRSZSRVSA-N -1 3 402.494 4.875 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccccc1F ZINC000005465025 557655337 /nfs/dbraw/zinc/65/53/37/557655337.db2.gz BNDDOQYMTBNGLK-LJQANCHMSA-N -1 3 403.457 4.918 50 30 HJEAHM Cc1ccccc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000005595876 557663986 /nfs/dbraw/zinc/66/39/86/557663986.db2.gz NHIATOLSKLYLJU-NRFANRHFSA-N -1 3 414.417 4.686 50 30 HJEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccc(F)cc1 ZINC000005595704 557664029 /nfs/dbraw/zinc/66/40/29/557664029.db2.gz VQEJYZUFVCGARO-OAQYLSRUSA-N -1 3 403.409 4.617 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2F)sc1C ZINC000009241163 557832394 /nfs/dbraw/zinc/83/23/94/557832394.db2.gz AYVITCOHBAIZAC-IBGZPJMESA-N -1 3 422.481 4.990 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000016994585 558811350 /nfs/dbraw/zinc/81/13/50/558811350.db2.gz QHWSNCPLSDIIQB-NRFANRHFSA-N -1 3 414.417 4.686 50 30 HJEAHM O=C1c2ccccc2C([N-]S(=O)(=O)c2ccc(Cl)cc2)=CC1=Nc1ccccc1 ZINC000103321442 559155373 /nfs/dbraw/zinc/15/53/73/559155373.db2.gz CXJJHVTYOUEXOE-QQTULTPQSA-N -1 3 422.893 4.710 50 30 HJEAHM 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Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000000796060 568481422 /nfs/dbraw/zinc/48/14/22/568481422.db2.gz JZTLDRUFUWDHHU-KRWDZBQOSA-N -1 3 406.419 4.574 50 30 HJEAHM CS(=O)(=O)[N-]c1ccc(C(=O)/C=C\c2ccc(-c3ccccc3F)s2)cc1 ZINC000096402156 568750314 /nfs/dbraw/zinc/75/03/14/568750314.db2.gz KVRXBBWBQWRZRQ-BENRWUELSA-N -1 3 401.484 4.822 50 30 HJEAHM COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2ccc3c(c2)OCO3)ccc1[O-] ZINC000002476572 568774005 /nfs/dbraw/zinc/77/40/05/568774005.db2.gz SDNIANLBBCHHOZ-WYMPLXKRSA-N -1 3 401.422 4.503 50 30 HJEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000008856735 571128021 /nfs/dbraw/zinc/12/80/21/571128021.db2.gz JYZAVSQQNJXQIY-GOSISDBHSA-N -1 3 420.446 4.828 50 30 HJEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(CC)c3ccc(OC)cc13)O2 ZINC000028182790 520740667 /nfs/dbraw/zinc/74/06/67/520740667.db2.gz YUVCHTLMUHXDEE-FMCGGJTJSA-N -1 3 420.509 4.833 50 30 HJEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1[O-] ZINC000006819424 520776174 /nfs/dbraw/zinc/77/61/74/520776174.db2.gz YIFCCCRFFMMKSL-STQMWFEESA-N -1 3 417.914 4.510 50 30 HJEAHM C[C@@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182451 524115510 /nfs/dbraw/zinc/11/55/10/524115510.db2.gz OFZIQMLPDKGXPI-GEWRUKCFSA-N -1 3 402.494 4.875 50 30 HJEAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)cc1 ZINC000002481914 557351403 /nfs/dbraw/zinc/35/14/03/557351403.db2.gz AXTXFINGMUWTRH-JJIBRWJFSA-N -1 3 423.538 4.703 50 30 HJEAHM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1 ZINC000005563406 557662284 /nfs/dbraw/zinc/66/22/84/557662284.db2.gz PBXMDXUYIOLRNZ-JOCHJYFZSA-N -1 3 414.461 4.652 50 30 HJEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1[O-] ZINC000006819423 557724903 /nfs/dbraw/zinc/72/49/03/557724903.db2.gz YIFCCCRFFMMKSL-CHWSQXEVSA-N -1 3 417.914 4.510 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(F)c1 ZINC000009484423 557844289 /nfs/dbraw/zinc/84/42/89/557844289.db2.gz YNKXCPJFUWSMOG-LJQANCHMSA-N -1 3 403.457 4.505 50 30 HJEAHM O=C(/C=C/c1c(Cl)cccc1Cl)c1cc(Br)ccc(=O)c1[O-] ZINC000019909828 558306371 /nfs/dbraw/zinc/30/63/71/558306371.db2.gz LTODMCAFDXMWNU-FNORWQNLSA-N -1 3 400.055 4.718 50 30 HJEAHM Cc1ccc(SCc2cc(=O)[n-]c(NC(=N)Nc3cccc4ccccc43)n2)cc1 ZINC000018031530 558829787 /nfs/dbraw/zinc/82/97/87/558829787.db2.gz DQXPEMXPAQDDEG-UHFFFAOYSA-N -1 3 415.522 4.582 50 30 HJEAHM [O-]c1ccc(Br)cc1/C=N/c1ccccc1I ZINC000100456765 559135472 /nfs/dbraw/zinc/13/54/72/559135472.db2.gz UJBDPDSNLAIHJW-LZYBPNLTSA-N -1 3 402.029 4.510 50 30 HJEAHM COc1cc(-c2nc3ccccn3c2N=Cc2c[nH]nc2-c2ccccc2)ccc1[O-] ZINC000005578050 560624946 /nfs/dbraw/zinc/62/49/46/560624946.db2.gz VMDKSSAVTNXHFI-AFUMVMLFSA-N -1 3 409.449 4.856 50 30 HJEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000018068343 560774564 /nfs/dbraw/zinc/77/45/64/560774564.db2.gz GASRERMOFFJAAA-HXUWFJFHSA-N -1 3 404.853 4.826 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(F)cc1 ZINC000102449868 560811714 /nfs/dbraw/zinc/81/17/14/560811714.db2.gz XGHLIVCNSMBELZ-LJQANCHMSA-N -1 3 403.457 4.505 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc4ccccc4c3)[C@@H]2c2ccccc2)no1 ZINC000102712182 560822958 /nfs/dbraw/zinc/82/29/58/560822958.db2.gz SFGWQLHTFWLUTM-MOBKVPTQSA-N -1 3 410.429 4.763 50 30 HJEAHM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccccc2)no1 ZINC000102712182 560822960 /nfs/dbraw/zinc/82/29/60/560822960.db2.gz SFGWQLHTFWLUTM-MOBKVPTQSA-N -1 3 410.429 4.763 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@@H]2c1cccc(OCc2ccccc2)c1 ZINC000012347608 568494025 /nfs/dbraw/zinc/49/40/25/568494025.db2.gz JDAQKQZENXJBMP-HXUWFJFHSA-N -1 3 415.493 4.895 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000008836028 571122976 /nfs/dbraw/zinc/12/29/76/571122976.db2.gz WSFBLUVDSGCYDE-LJQANCHMSA-N -1 3 422.481 4.990 50 30 HJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000009110198 571222757 /nfs/dbraw/zinc/22/27/57/571222757.db2.gz TWYLRCYHTQUNPW-QFIPXVFZSA-N -1 3 417.436 4.926 50 30 HJEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(Br)cc1)O2 ZINC000020647292 520741167 /nfs/dbraw/zinc/74/11/67/520741167.db2.gz PDGWBFXFJYJKJI-WQRHYEAKSA-N -1 3 402.288 4.613 50 30 HJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1C ZINC000026779487 520881265 /nfs/dbraw/zinc/88/12/65/520881265.db2.gz QKQJSMYQQCFFKL-QFIPXVFZSA-N -1 3 414.461 4.572 50 30 HJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1C ZINC000026779487 520881273 /nfs/dbraw/zinc/88/12/73/520881273.db2.gz QKQJSMYQQCFFKL-QFIPXVFZSA-N -1 3 414.461 4.572 50 30 HJEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000033414441 525215737 /nfs/dbraw/zinc/21/57/37/525215737.db2.gz YCTBJIWPGUNBSL-HQXWMUDFSA-N -1 3 411.457 4.878 50 30 HJEAHM O=C(NCc1ccccc1)c1c(/N=C/c2ccc([O-])cc2O)sc2c1CCCC2 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HJEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000033414440 525382627 /nfs/dbraw/zinc/38/26/27/525382627.db2.gz YCTBJIWPGUNBSL-CZKPLACNSA-N -1 3 411.457 4.878 50 30 HJEAHM O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@@H](c3cc(Br)ccc3[O-])[C@@H]12 ZINC000100083753 527132806 /nfs/dbraw/zinc/13/28/06/527132806.db2.gz SIIVMINAGCLFJQ-UYAOXDASSA-N -1 3 422.278 4.561 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000005595857 557664004 /nfs/dbraw/zinc/66/40/04/557664004.db2.gz UZWNWMLXQHCQNF-NRFANRHFSA-N -1 3 414.417 4.686 50 30 HJEAHM Cc1ccccc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005595873 557664115 /nfs/dbraw/zinc/66/41/15/557664115.db2.gz NHIATOLSKLYLJU-OAQYLSRUSA-N -1 3 414.417 4.686 50 30 HJEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000005839711 557677114 /nfs/dbraw/zinc/67/71/14/557677114.db2.gz NQCQDIPMJFQTJF-HXUWFJFHSA-N -1 3 415.493 4.787 50 30 HJEAHM 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CC[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2C1 ZINC000002092867 569280321 /nfs/dbraw/zinc/28/03/21/569280321.db2.gz SVDXRMYVLYUDRP-LLVKDONJSA-N -1 3 414.443 4.512 50 30 HJEAHM O=[N+]([O-])c1ccccc1CN=Nc1nc(-c2ccccc2)cc(-c2ccccc2[O-])n1 ZINC000252617046 569301618 /nfs/dbraw/zinc/30/16/18/569301618.db2.gz KKYBPGVFJQIUQJ-UHFFFAOYSA-N -1 3 411.421 4.870 50 30 HJEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)NC2CCCC2)n1 ZINC000009044594 571215348 /nfs/dbraw/zinc/21/53/48/571215348.db2.gz RQUCWVKGEGTCCX-UHFFFAOYSA-N -1 3 421.332 4.932 50 30 HJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009186550 571234911 /nfs/dbraw/zinc/23/49/11/571234911.db2.gz XIPUPLDGKFTCPZ-LJQANCHMSA-N -1 3 420.490 4.551 50 30 HJEAHM C[C@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)C1 ZINC000020647744 524091850 /nfs/dbraw/zinc/09/18/50/524091850.db2.gz RZMFNFXKVJUALX-PDYUXYPTSA-N -1 3 402.494 4.732 50 30 HJEAHM O=C(C=Cc1ccccc1)[N-]C1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccccc2)N1 ZINC000001795986 557288598 /nfs/dbraw/zinc/28/85/98/557288598.db2.gz IKXOJPSJXYNQEQ-KXKTWFEWSA-N -1 3 419.488 4.985 50 30 HJEAHM O=C(C=Cc1ccccc1)[N-]C1=NN2C(=NC(c3ccccc3)=C[C@H]2c2ccccc2)N1 ZINC000001795992 557288704 /nfs/dbraw/zinc/28/87/04/557288704.db2.gz IKXOJPSJXYNQEQ-OFYULWLWSA-N -1 3 419.488 4.985 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@H]2c2cccc(F)c2)cc1 ZINC000005446106 557654268 /nfs/dbraw/zinc/65/42/68/557654268.db2.gz VPIKOJOWRVMMKC-NRFANRHFSA-N -1 3 403.409 4.623 50 30 HJEAHM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000005817205 557676134 /nfs/dbraw/zinc/67/61/34/557676134.db2.gz OWNMBQXXFRQTMN-SFHVURJKSA-N -1 3 419.506 4.619 50 30 HJEAHM O=C(/C=C\c1ccc(Cl)c(Cl)c1)c1cc(Br)ccc(=O)c1[O-] ZINC000097474836 557809642 /nfs/dbraw/zinc/80/96/42/557809642.db2.gz HILLGVSMHBVHGS-DJWKRKHSSA-N -1 3 400.055 4.718 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009012729 557819105 /nfs/dbraw/zinc/81/91/05/557819105.db2.gz YFGAUVULTKEIAC-OAQYLSRUSA-N -1 3 414.417 4.686 50 30 HJEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1nc(C)c(C)s1 ZINC000009301886 557835279 /nfs/dbraw/zinc/83/52/79/557835279.db2.gz SCCIEISSAYKEKU-IBGZPJMESA-N -1 3 420.490 4.551 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016994280 558811321 /nfs/dbraw/zinc/81/13/21/558811321.db2.gz PRCYJZMAZLRLDL-NRFANRHFSA-N -1 3 414.417 4.686 50 30 HJEAHM O=C1c2ccccc2C([N-]S(=O)(=O)c2ccc(Cl)cc2)=CC1=Nc1ccccc1 ZINC000006133467 569014226 /nfs/dbraw/zinc/01/42/26/569014226.db2.gz CXJJHVTYOUEXOE-LKUDQCMESA-N -1 3 422.893 4.710 50 30 HJEAHM CCCCOc1ccccc1C=NNc1nc([O-])c(Cc2ccc(C)c(C)c2)s1 ZINC000006397814 569046656 /nfs/dbraw/zinc/04/66/56/569046656.db2.gz VGWVJAIUZPSTIV-SGSZHJQISA-N -1 3 409.555 4.647 50 30 HJEAHM CC(C)(C)c1cc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CCC3)cc(C(C)(C)C)c1O ZINC000018200417 519004919 /nfs/dbraw/zinc/00/49/19/519004919.db2.gz PJUITQBRDZSQDN-QGZVFWFLSA-N -1 3 409.530 4.980 50 30 HJEAHM CCCOc1c(Br)cc(/C=C/C(=O)c2ccc([O-])c(OC)c2)cc1OC ZINC000024925785 520289427 /nfs/dbraw/zinc/28/94/27/520289427.db2.gz FORJLLGXWVIAEF-FNORWQNLSA-N -1 3 421.287 4.857 50 30 HJEAHM C[C@@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)C1 ZINC000020647741 524231266 /nfs/dbraw/zinc/23/12/66/524231266.db2.gz RZMFNFXKVJUALX-PLVXZXGYSA-N -1 3 402.494 4.732 50 30 HJEAHM CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000001408511 557259077 /nfs/dbraw/zinc/25/90/77/557259077.db2.gz PZUKHBMNESJWFZ-UHFFFAOYSA-N -1 3 415.917 4.878 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000004312146 557539375 /nfs/dbraw/zinc/53/93/75/557539375.db2.gz QOVCYFHIWDOKRR-FQEVSTJZSA-N -1 3 404.853 4.826 50 30 HJEAHM CCOc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000006207739 557694199 /nfs/dbraw/zinc/69/41/99/557694199.db2.gz IXFGALPJUACQND-HXUWFJFHSA-N -1 3 401.466 4.541 50 30 HJEAHM O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000013080687 558512429 /nfs/dbraw/zinc/51/24/29/558512429.db2.gz UMTCOFNTSXWULO-FQEVSTJZSA-N -1 3 418.380 4.517 50 30 HJEAHM CCCCCCCCSc1nc([O-])c([C@H]2NCCc3ccccc32)c(=O)n1CC ZINC000097952454 558863918 /nfs/dbraw/zinc/86/39/18/558863918.db2.gz WJXMCCJTYPXIIB-FQEVSTJZSA-N -1 3 415.603 4.657 50 30 HJEAHM CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2[O-])C2=C1CCCC2=O ZINC000004691056 558904979 /nfs/dbraw/zinc/90/49/79/558904979.db2.gz MNCSWRIYDLHRQX-UHFFFAOYSA-N -1 3 416.315 4.588 50 30 HJEAHM O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccccc1 ZINC000004813445 559069657 /nfs/dbraw/zinc/06/96/57/559069657.db2.gz ICRYQOWVBKCLMQ-FQEVSTJZSA-N -1 3 405.837 4.829 50 30 HJEAHM Cc1ccc(N=C2C=C([N-]S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1 ZINC000100822221 559141181 /nfs/dbraw/zinc/14/11/81/559141181.db2.gz LCGOLHKLWOZZSZ-CLCOLTQESA-N -1 3 422.531 4.735 50 30 HJEAHM COc1cc(/N=C/c2cc(Br)ccc2[O-])ccc1NC(=O)c1ccco1 ZINC000102417359 559150228 /nfs/dbraw/zinc/15/02/28/559150228.db2.gz MBSOLADFIKTAFB-SRZZPIQSSA-N -1 3 415.243 4.759 50 30 HJEAHM C[C@@H]1CCc2c(sc([N-]C(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)c2C#N)C1 ZINC000004898285 559199169 /nfs/dbraw/zinc/19/91/69/559199169.db2.gz FTFIXZKLZRIUTL-HCVBEMKVSA-N -1 3 413.612 4.774 50 30 HJEAHM O=C1[N-]/C(=N\N=C\c2ccc(Cl)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000004937923 559211253 /nfs/dbraw/zinc/21/12/53/559211253.db2.gz LKDRMLDYTPMNMN-MQEPLNOPSA-N -1 3 411.836 4.523 50 30 HJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000102926507 560834377 /nfs/dbraw/zinc/83/43/77/560834377.db2.gz OHPBBLVHCBXSTL-JBCNATCCSA-N -1 3 419.864 4.975 50 30 HJEAHM Cc1ccccc1-c1nnc(CSc2nnc([N-]C(=O)c3cccs3)s2)o1 ZINC000021359126 568689941 /nfs/dbraw/zinc/68/99/41/568689941.db2.gz 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30 HJEAHM COc1cccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000095326470 559079569 /nfs/dbraw/zinc/07/95/69/559079569.db2.gz QTZMNSISWYXAKW-HXUWFJFHSA-N -1 3 415.493 4.787 50 30 HJEAHM CCOc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000018212058 560784670 /nfs/dbraw/zinc/78/46/70/560784670.db2.gz AQEBNLUEUKPLDZ-JOCHJYFZSA-N -1 3 414.461 4.572 50 30 HJEAHM CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000018212058 560784671 /nfs/dbraw/zinc/78/46/71/560784671.db2.gz AQEBNLUEUKPLDZ-JOCHJYFZSA-N -1 3 414.461 4.572 50 30 HJEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000101621178 560797713 /nfs/dbraw/zinc/79/77/13/560797713.db2.gz BFYOCTQCBOYNJV-MOBKVPTQSA-N -1 3 415.420 4.655 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000102574218 560816766 /nfs/dbraw/zinc/81/67/66/560816766.db2.gz YTMOZJBPDPMRDR-MRJHHRETSA-N -1 3 414.417 4.530 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1Cl ZINC000102802961 560826278 /nfs/dbraw/zinc/82/62/78/560826278.db2.gz CXCPAPZMXWLCGK-MRJHHRETSA-N -1 3 419.864 4.980 50 30 HJEAHM CCc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000102803369 560826438 /nfs/dbraw/zinc/82/64/38/560826438.db2.gz VQLAVEZRTRLSMZ-GHNGSUTGSA-N -1 3 420.446 4.671 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102803282 560826484 /nfs/dbraw/zinc/82/64/84/560826484.db2.gz RHIZQEBHIRNABX-LFVOPCPISA-N -1 3 422.506 4.968 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104107679 560848265 /nfs/dbraw/zinc/84/82/65/560848265.db2.gz JWEDJTGGNGBWRQ-MRJHHRETSA-N -1 3 414.417 4.530 50 30 HJEAHM CC(C)c1nc2ccc(N3C=C([O-])C(c4nc(-c5ccccc5)cs4)C3=N)cc2[nH]1 ZINC000218615353 568482504 /nfs/dbraw/zinc/48/25/04/568482504.db2.gz NRGVTJDJBGVLDQ-UHFFFAOYSA-N -1 3 415.522 4.526 50 30 HJEAHM Cc1nc2ccc(N=Cc3cc(Br)c(Br)cc3[O-])cc2[nH]1 ZINC000252626779 569310745 /nfs/dbraw/zinc/31/07/45/569310745.db2.gz RFNSFLQKYALFLM-UHFFFAOYSA-N -1 3 409.081 4.853 50 30 HJEAHM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000008817469 571121317 /nfs/dbraw/zinc/12/13/17/571121317.db2.gz AYGPQWUKYDHIQY-IBGZPJMESA-N -1 3 420.490 4.551 50 30 HJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000008996351 571208849 /nfs/dbraw/zinc/20/88/49/571208849.db2.gz NNUIYEGDOWBANC-LJQANCHMSA-N -1 3 419.506 4.753 50 30 HJEAHM C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc([O-])c2CN2CCCCC2)C1=O ZINC000020612351 525611601 /nfs/dbraw/zinc/61/16/01/525611601.db2.gz JEIMDECKCJBDHW-ZGWJWYQGSA-N -1 3 403.478 4.702 50 30 biogenic HJEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccc(F)cc1 ZINC000005595705 557663948 /nfs/dbraw/zinc/66/39/48/557663948.db2.gz VQEJYZUFVCGARO-NRFANRHFSA-N -1 3 403.409 4.617 50 30 HJEAHM O=C1[N-]/C(=N/N=C/c2ccccc2Cl)S[C@H]1Cc1cc(Cl)ccc1Cl 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YWMLNTVDTUAOOH-QFIPXVFZSA-N -1 3 416.452 4.675 50 30 HJEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000008996440 571208777 /nfs/dbraw/zinc/20/87/77/571208777.db2.gz QHMQTLSSPCHZPT-HXUWFJFHSA-N -1 3 404.853 4.826 50 30 HJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000009110199 571222739 /nfs/dbraw/zinc/22/27/39/571222739.db2.gz TWYLRCYHTQUNPW-JOCHJYFZSA-N -1 3 417.436 4.926 50 30 HJEAHM CC(=O)N1CCc2c(C#N)c([N-]C(=O)c3sc4ccccc4c3Cl)sc2C1 ZINC000009639564 571275518 /nfs/dbraw/zinc/27/55/18/571275518.db2.gz FNMLYTOZEHWNBR-UHFFFAOYSA-N -1 3 415.927 4.645 50 30 HJEAHM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1 ZINC000005563395 557662176 /nfs/dbraw/zinc/66/21/76/557662176.db2.gz PBXMDXUYIOLRNZ-QFIPXVFZSA-N -1 3 414.461 4.652 50 30 HJEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)c2ccccc23)cc1 ZINC000017092670 558821070 /nfs/dbraw/zinc/82/10/70/558821070.db2.gz JQSYYXUABOVQTC-HXUWFJFHSA-N -1 3 421.456 4.752 50 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COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000103891085 560844825 /nfs/dbraw/zinc/84/48/25/560844825.db2.gz CBUJTHIQHAEXNJ-ABTRQFNXSA-N -1 3 411.457 4.878 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000012347833 568495919 /nfs/dbraw/zinc/49/59/19/568495919.db2.gz FGKFHMYLASVXJT-FQEVSTJZSA-N -1 3 415.493 4.895 50 30 HJEAHM N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000001024232 568763373 /nfs/dbraw/zinc/76/33/73/568763373.db2.gz ZYIZUKLWBDRLLP-UHFFFAOYSA-N -1 3 409.854 4.676 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2Cl)cc1 ZINC000005446131 568907070 /nfs/dbraw/zinc/90/70/70/568907070.db2.gz WQSDLGIATVZKFT-FQEVSTJZSA-N -1 3 404.853 4.826 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000005446245 568907087 /nfs/dbraw/zinc/90/70/87/568907087.db2.gz FFBMCFFWPVTHHK-HXUWFJFHSA-N -1 3 404.853 4.826 50 30 HJEAHM CN1CCc2nc(S[C@@H](C(=O)[O-])c3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000009233988 569392047 /nfs/dbraw/zinc/39/20/47/569392047.db2.gz ZTXOKDSGOJNDCH-HXUWFJFHSA-N -1 3 421.547 4.588 50 30 HJEAHM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccccc1 ZINC000009110574 571222602 /nfs/dbraw/zinc/22/26/02/571222602.db2.gz UMTCOFNTSXWULO-HXUWFJFHSA-N -1 3 418.380 4.517 50 30 HJEAHM COc1ccc(OCC(=O)[N-]c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1 ZINC000009134637 571229491 /nfs/dbraw/zinc/22/94/91/571229491.db2.gz GFJCWJBPZGVOQL-UHFFFAOYSA-N -1 3 404.378 4.697 50 30 HJEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020650686 520417116 /nfs/dbraw/zinc/41/71/16/520417116.db2.gz SIVSCNMMVNFCKR-FSJBWODESA-N -1 3 420.509 4.741 50 30 HJEAHM O=c1c2ccccc2nc(NN=Cc2c([O-])ccc3ccccc32)n1-c1ccccc1 ZINC000039942760 527464925 /nfs/dbraw/zinc/46/49/25/527464925.db2.gz TVDAPVIEUQOHCM-QQXSKIMKSA-N -1 3 406.445 4.691 50 30 HJEAHM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccs2)cc1 ZINC000001155398 557213535 /nfs/dbraw/zinc/21/35/35/557213535.db2.gz WPTQICJPHQLQEJ-HXUWFJFHSA-N -1 3 420.490 4.713 50 30 HJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000005445696 557654188 /nfs/dbraw/zinc/65/41/88/557654188.db2.gz FHLLKTIIUWEEQB-NRFANRHFSA-N -1 3 403.409 4.617 50 30 HJEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000005562910 557662124 /nfs/dbraw/zinc/66/21/24/557662124.db2.gz DBOKZNVYUVBGNX-QFIPXVFZSA-N -1 3 415.420 4.811 50 30 HJEAHM Cc1ccc(C)c(N=C2C=C([N-]S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1 ZINC000100822319 559141201 /nfs/dbraw/zinc/14/12/01/559141201.db2.gz OWBICSMKLQSPCR-CLCOLTQESA-N -1 3 422.531 4.735 50 30 HJEAHM C[C@@H]1Cc2cc(-c3cc(C(=O)[N-]c4sc5c(c4C#N)CCCC5)no3)ccc2O1 ZINC000011914777 559267591 /nfs/dbraw/zinc/26/75/91/559267591.db2.gz ZRFPTQSWEYXVAA-GFCCVEGCSA-N -1 3 405.479 4.729 50 30 HJEAHM O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccccc1 ZINC000005483837 560596648 /nfs/dbraw/zinc/59/66/48/560596648.db2.gz ICRYQOWVBKCLMQ-HXUWFJFHSA-N -1 3 405.837 4.829 50 30 HJEAHM COc1cc(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccccn32)c(Cl)cc1[O-] ZINC000017993824 560733602 /nfs/dbraw/zinc/73/36/02/560733602.db2.gz JBPJQHYZRVRIEB-WYMPLXKRSA-N -1 3 423.856 4.834 50 30 HJEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000101621176 560797703 /nfs/dbraw/zinc/79/77/03/560797703.db2.gz BFYOCTQCBOYNJV-HOGKFDNTSA-N -1 3 415.420 4.655 50 30 HJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000102597500 560817658 /nfs/dbraw/zinc/81/76/58/560817658.db2.gz JPRUFKDVJSQUHR-MOBKVPTQSA-N -1 3 417.436 4.769 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102802587 560828919 /nfs/dbraw/zinc/82/89/19/560828919.db2.gz WFPUONNYJFGTTG-MRJHHRETSA-N -1 3 414.417 4.530 50 30 HJEAHM Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000000796061 568481406 /nfs/dbraw/zinc/48/14/06/568481406.db2.gz JZTLDRUFUWDHHU-QGZVFWFLSA-N -1 3 406.419 4.574 50 30 HJEAHM C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccc1[O-] ZINC000002852857 568510061 /nfs/dbraw/zinc/51/00/61/568510061.db2.gz JJDNIFDLPJKOER-UHFFFAOYSA-N -1 3 402.317 4.892 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000006187893 569029673 /nfs/dbraw/zinc/02/96/73/569029673.db2.gz CRJDZPPDQNSEDH-NRFANRHFSA-N -1 3 414.417 4.686 50 30 HJEAHM O=C1c2ccccc2C2=C1[C@H](c1ccc(F)cc1)c1c([n-]n(-c3ccccc3)c1=O)N2 ZINC000006476069 569058453 /nfs/dbraw/zinc/05/84/53/569058453.db2.gz QLXNEHLZCSXZQT-IBGZPJMESA-N -1 3 409.420 4.882 50 30 HJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)cc1 ZINC000006783444 569120696 /nfs/dbraw/zinc/12/06/96/569120696.db2.gz IHOQVLWJHQMHPZ-QFIPXVFZSA-N -1 3 414.461 4.653 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000006813227 569136856 /nfs/dbraw/zinc/13/68/56/569136856.db2.gz STSYEDYMUVWGNM-KRWDZBQOSA-N -1 3 410.520 4.913 50 30 HJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1C ZINC000026779485 520881376 /nfs/dbraw/zinc/88/13/76/520881376.db2.gz QKQJSMYQQCFFKL-JOCHJYFZSA-N -1 3 414.461 4.572 50 30 HJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1C ZINC000026779485 520881387 /nfs/dbraw/zinc/88/13/87/520881387.db2.gz QKQJSMYQQCFFKL-JOCHJYFZSA-N -1 3 414.461 4.572 50 30 HJEAHM C[C@@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)C1 ZINC000028182421 524231406 /nfs/dbraw/zinc/23/14/06/524231406.db2.gz RZMFNFXKVJUALX-HNEZCVDCSA-N -1 3 402.494 4.732 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccccc4[nH]3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000032624677 526031639 /nfs/dbraw/zinc/03/16/39/526031639.db2.gz RANYBPDPEAKSPZ-JOCHJYFZSA-N -1 3 423.472 4.963 50 30 HJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccccc4[nH]3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000032624677 526031651 /nfs/dbraw/zinc/03/16/51/526031651.db2.gz RANYBPDPEAKSPZ-JOCHJYFZSA-N -1 3 423.472 4.963 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(F)c1 ZINC000009484421 557844235 /nfs/dbraw/zinc/84/42/35/557844235.db2.gz YNKXCPJFUWSMOG-IBGZPJMESA-N -1 3 403.457 4.505 50 30 HJEAHM CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCCCC3)C2=O)c2ccccc21 ZINC000020625323 558394748 /nfs/dbraw/zinc/39/47/48/558394748.db2.gz JSXXPQQOTBESHQ-OEAKJJBVSA-N -1 3 402.494 4.969 50 30 HJEAHM COc1cc(/C=N/c2ccc(/N=C/c3ccc(O)c(OC)c3)cc2[N+](=O)[O-])ccc1[O-] ZINC000012419018 558402796 /nfs/dbraw/zinc/40/27/96/558402796.db2.gz LWXAWDYGQOTXKJ-MPDMMBQKSA-N -1 3 421.409 4.524 50 30 HJEAHM O=C1[N-]/C(=N\N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@H]1Cc1ccccc1 ZINC000013595791 558547127 /nfs/dbraw/zinc/54/71/27/558547127.db2.gz PNAGJOKXNXJARI-QMFLXTPQSA-N -1 3 409.898 4.764 50 30 HJEAHM Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N([O-])C(=O)NC2CCCCC2)cc1 ZINC000013757095 558590573 /nfs/dbraw/zinc/59/05/73/558590573.db2.gz HACLICDAIITGFI-RSZPVBOMSA-N -1 3 420.604 4.501 50 30 HJEAHM CC(C)(C)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000004863925 559193548 /nfs/dbraw/zinc/19/35/48/559193548.db2.gz QBKCPLGHFYQDRO-FQEVSTJZSA-N -1 3 402.450 4.755 50 30 HJEAHM CSc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196477 560782532 /nfs/dbraw/zinc/78/25/32/560782532.db2.gz HWMQACQFKXRPQK-SJCJKPOMSA-N -1 3 409.536 4.857 50 30 HJEAHM O=C1[N-]/C(=N\N=C\c2ccc(Cl)cc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018205666 560784279 /nfs/dbraw/zinc/78/42/79/560784279.db2.gz LKDRMLDYTPMNMN-GQLBNTDBSA-N -1 3 411.836 4.523 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2F)sc1C ZINC000102864275 560832403 /nfs/dbraw/zinc/83/24/03/560832403.db2.gz KDGCNAUPFDFQEG-LFVOPCPISA-N -1 3 422.481 4.834 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)sc1C ZINC000102930022 560835920 /nfs/dbraw/zinc/83/59/20/560835920.db2.gz LGZYLZSEIKUJNS-LFVOPCPISA-N -1 3 422.481 4.834 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccs2)sc1C ZINC000102930332 560836054 /nfs/dbraw/zinc/83/60/54/560836054.db2.gz VKQKHPYXVUTIMG-HVESIFNPSA-N -1 3 410.520 4.756 50 30 HJEAHM CCCCNC1=CC(=Nc2ccc(C(=O)OCCCC)cc2)c2c([O-])cccc2C1=O ZINC000005792567 568734011 /nfs/dbraw/zinc/73/40/11/568734011.db2.gz KKHVKUYEGYIVKI-NHFJDJAPSA-N -1 3 420.509 4.940 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006187891 569029649 /nfs/dbraw/zinc/02/96/49/569029649.db2.gz SNIIZYYGMQNJMY-OAQYLSRUSA-N -1 3 414.417 4.686 50 30 HJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)cc1 ZINC000006783454 569120703 /nfs/dbraw/zinc/12/07/03/569120703.db2.gz IHOQVLWJHQMHPZ-JOCHJYFZSA-N -1 3 414.461 4.653 50 30 HJEAHM CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC3)C2=O)c2cc(OC)ccc21 ZINC000028182814 523308084 /nfs/dbraw/zinc/30/80/84/523308084.db2.gz AQFIOECKMYMLRL-FMCGGJTJSA-N -1 3 418.493 4.587 50 30 HJEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000000836144 557096522 /nfs/dbraw/zinc/09/65/22/557096522.db2.gz ZCCMBQJRBBVELA-INIZCTEOSA-N -1 3 406.663 4.592 50 30 HJEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000000836144 557096524 /nfs/dbraw/zinc/09/65/24/557096524.db2.gz ZCCMBQJRBBVELA-INIZCTEOSA-N -1 3 406.663 4.592 50 30 HJEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2cccc(Cl)c2)Nc2ccccc2C)n1 ZINC000002291145 557334945 /nfs/dbraw/zinc/33/49/45/557334945.db2.gz BFFVGTOFVKTLOK-UHFFFAOYSA-N -1 3 408.893 4.977 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000005446230 557654208 /nfs/dbraw/zinc/65/42/08/557654208.db2.gz VPIKOJOWRVMMKC-OAQYLSRUSA-N -1 3 403.409 4.623 50 30 HJEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000005445776 557654335 /nfs/dbraw/zinc/65/43/35/557654335.db2.gz MKEHLFKRFVQBDH-NRFANRHFSA-N -1 3 403.409 4.617 50 30 HJEAHM CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccs2)cc1 ZINC000008858104 557812279 /nfs/dbraw/zinc/81/22/79/557812279.db2.gz MMNDOROPCUFODY-FQEVSTJZSA-N -1 3 420.490 4.715 50 30 HJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000009012953 557819081 /nfs/dbraw/zinc/81/90/81/557819081.db2.gz IUWUDSUVNISLAF-OAQYLSRUSA-N -1 3 403.409 4.617 50 30 HJEAHM C=CCOc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196490 560782558 /nfs/dbraw/zinc/78/25/58/560782558.db2.gz LZRKYTJMVFVEHD-LIRRHRJNSA-N -1 3 419.506 4.700 50 30 HJEAHM C=CCOc1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196490 560782560 /nfs/dbraw/zinc/78/25/60/560782560.db2.gz LZRKYTJMVFVEHD-LIRRHRJNSA-N -1 3 419.506 4.700 50 30 HJEAHM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccs2)cc1 ZINC000102369250 560809839 /nfs/dbraw/zinc/80/98/39/560809839.db2.gz HDPNDEHDVIGDSV-NHFXJNLRSA-N -1 3 420.490 4.557 50 30 HJEAHM C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccc1[O-] ZINC000002852485 568509906 /nfs/dbraw/zinc/50/99/06/568509906.db2.gz NMRIAKPRFILKBF-UHFFFAOYSA-N -1 3 414.918 4.529 50 30 HJEAHM CCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252624920 569309871 /nfs/dbraw/zinc/30/98/71/569309871.db2.gz PYEJOGOZDWRRER-BNCGLULESA-N -1 3 418.902 4.687 50 30 HJEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(CC)c3ccc(OC)cc13)O2 ZINC000020650978 520740261 /nfs/dbraw/zinc/74/02/61/520740261.db2.gz YUVCHTLMUHXDEE-FSJBWODESA-N -1 3 420.509 4.833 50 30 HJEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(Br)c1)O2 ZINC000020646657 520741528 /nfs/dbraw/zinc/74/15/28/520741528.db2.gz ZVOJJVJYDFQZGR-WQRHYEAKSA-N -1 3 402.288 4.613 50 30 HJEAHM [O-]c1csc(NN=Cc2c(OCc3ccccc3Cl)ccc3ccccc32)n1 ZINC000001875082 557293505 /nfs/dbraw/zinc/29/35/05/557293505.db2.gz FXZMROSPHLGKPO-FOKLQQMPSA-N -1 3 409.898 4.625 50 30 HJEAHM Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-][C@@H]3CCCC[C@@H]3C)c2)cc1F ZINC000003022995 557781792 /nfs/dbraw/zinc/78/17/92/557781792.db2.gz IMGZGBKHTIEVPU-IFXJQAMLSA-N -1 3 422.497 4.767 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009012731 557819046 /nfs/dbraw/zinc/81/90/46/557819046.db2.gz YFGAUVULTKEIAC-NRFANRHFSA-N -1 3 414.417 4.686 50 30 HJEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000005445775 558476559 /nfs/dbraw/zinc/47/65/59/558476559.db2.gz UROIGISMCDHTDM-NRFANRHFSA-N -1 3 403.409 4.617 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000102540249 560814217 /nfs/dbraw/zinc/81/42/17/560814217.db2.gz XZSGDJRUOGHCJY-LFVOPCPISA-N -1 3 422.481 4.834 50 30 HJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000102803857 560826592 /nfs/dbraw/zinc/82/65/92/560826592.db2.gz YIKMGGFYGJEZGB-WOOAAIBNSA-N -1 3 419.506 4.596 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2F)cc1 ZINC000102878268 560833401 /nfs/dbraw/zinc/83/34/01/560833401.db2.gz JWBLHVUGCHVSGA-MRJHHRETSA-N -1 3 405.400 4.900 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2Cl)cc1 ZINC000005446248 568907017 /nfs/dbraw/zinc/90/70/17/568907017.db2.gz WQSDLGIATVZKFT-HXUWFJFHSA-N -1 3 404.853 4.826 50 30 HJEAHM [O-]c1csc(NN=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)n1 ZINC000001757657 569052060 /nfs/dbraw/zinc/05/20/60/569052060.db2.gz DGDAWUJVVUNEIL-FOKLQQMPSA-N -1 3 409.898 4.625 50 30 HJEAHM C=CCc1cccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c1[O-] ZINC000239038721 569053964 /nfs/dbraw/zinc/05/39/64/569053964.db2.gz DTFHNXLVPCXPSI-UHFFFAOYSA-N -1 3 405.310 4.857 50 30 HJEAHM O=C1CSC(=NN=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)[N-]1 ZINC000252614190 569301017 /nfs/dbraw/zinc/30/10/17/569301017.db2.gz JGVCFYIGOIVEGD-UHFFFAOYSA-N -1 3 417.321 4.549 50 30 HJEAHM COc1cc(Br)c([O-])c(CN=Nc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000012951305 569405099 /nfs/dbraw/zinc/40/50/99/569405099.db2.gz WTYGVLGXEGZSJX-IGCPIRJNSA-N -1 3 424.604 4.677 50 30 HJEAHM N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccc([O-])cc1 ZINC000019867638 569431383 /nfs/dbraw/zinc/43/13/83/569431383.db2.gz PLAHZMLUTMBQFH-UHFFFAOYSA-N -1 3 420.881 4.589 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)sc1C ZINC000008892650 571142618 /nfs/dbraw/zinc/14/26/18/571142618.db2.gz WSFBLUVDSGCYDE-IBGZPJMESA-N -1 3 422.481 4.990 50 30 HJEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000008996441 571208737 /nfs/dbraw/zinc/20/87/37/571208737.db2.gz QHMQTLSSPCHZPT-FQEVSTJZSA-N -1 3 404.853 4.826 50 30 HJEAHM CC(=O)N(c1nc(/C=C\C(=O)c2cccc([O-])c2)cs1)c1ccc(F)cc1F ZINC000096924531 519475655 /nfs/dbraw/zinc/47/56/55/519475655.db2.gz NJOXOGMNSVHGHK-VURMDHGXSA-N -1 3 400.406 4.708 50 30 HJEAHM CC[C@H](Sc1nc(C)cc(C)n1)C(=O)[N-]C1=NN=C(c2ccc(C)cc2)CS1 ZINC000001079826 522923529 /nfs/dbraw/zinc/92/35/29/522923529.db2.gz PRRJBECXVCLEDL-KRWDZBQOSA-N -1 3 413.572 4.736 50 30 HJEAHM CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc(Cl)c1[O-] ZINC000004664291 557578270 /nfs/dbraw/zinc/57/82/70/557578270.db2.gz WLIXETYNUYQEBF-XAEZOWLJSA-N -1 3 418.902 4.687 50 30 HJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005578568 557662947 /nfs/dbraw/zinc/66/29/47/557662947.db2.gz NKFGRRFFNZQYCW-OAQYLSRUSA-N -1 3 403.409 4.617 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000005595854 557664011 /nfs/dbraw/zinc/66/40/11/557664011.db2.gz UZWNWMLXQHCQNF-OAQYLSRUSA-N -1 3 414.417 4.686 50 30 HJEAHM Nc1c2cc3c(nc2sc1C(=O)[N-]c1nnc(-c2ccccc2)s1)CCCC3 ZINC000005905909 557680227 /nfs/dbraw/zinc/68/02/27/557680227.db2.gz PBNPLYUJGISUIK-UHFFFAOYSA-N -1 3 407.524 4.912 50 30 HJEAHM COc1ccccc1OCC(=O)[N-]c1oc(-c2ccco2)c(-c2ccco2)c1C#N ZINC000013629399 558848595 /nfs/dbraw/zinc/84/85/95/558848595.db2.gz VTHQWIXQLJZKKH-UHFFFAOYSA-N -1 3 404.378 4.697 50 30 HJEAHM Cc1noc2c1[C@H](c1cc(Br)ccc1[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000072332306 558892568 /nfs/dbraw/zinc/89/25/68/558892568.db2.gz PYMBZWYRVOSICT-INIZCTEOSA-N -1 3 403.276 4.652 50 30 HJEAHM CC(=NC1CCCCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100699235 559137942 /nfs/dbraw/zinc/13/79/42/559137942.db2.gz DTDSLHKBWXUTSI-FOKLQQMPSA-N -1 3 408.449 4.936 50 30 HJEAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(OC)cc3)cc2)cc1 ZINC000000955293 568757392 /nfs/dbraw/zinc/75/73/92/568757392.db2.gz XHNLZUFDIHSEOB-XQNSMLJCSA-N -1 3 410.495 4.645 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006187894 569029569 /nfs/dbraw/zinc/02/95/69/569029569.db2.gz SNIIZYYGMQNJMY-NRFANRHFSA-N -1 3 414.417 4.686 50 30 HJEAHM COc1ccc([C@@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000000721234 569060214 /nfs/dbraw/zinc/06/02/14/569060214.db2.gz YCTBJIWPGUNBSL-SKELBMGJSA-N -1 3 411.457 4.878 50 30 biogenic HJEAHM C=CCSc1nnc([N-]C(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)s1 ZINC000008708106 519088855 /nfs/dbraw/zinc/08/88/55/519088855.db2.gz FIFJCMLPZVSSKL-UHFFFAOYSA-N -1 3 419.963 4.584 50 30 HJEAHM COc1cc(/C=C(\C(=O)c2cccs2)c2nc3ccccc3[nH]2)cc(OC)c1[O-] ZINC000051091995 521922760 /nfs/dbraw/zinc/92/27/60/521922760.db2.gz MRJPNJSUWJVJEX-GXDHUFHOSA-N -1 3 406.463 4.771 50 30 HJEAHM COc1cc(CN=Nc2nc(-c3ccccc3)cs2)cc(Br)c1[O-] ZINC000031776222 522008454 /nfs/dbraw/zinc/00/84/54/522008454.db2.gz UVLJSUBDOJRJCJ-OCKHKDLRSA-N -1 3 404.289 4.733 50 30 HJEAHM Cc1ccccc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000005595878 557663959 /nfs/dbraw/zinc/66/39/59/557663959.db2.gz KTNXYBYIBWNAMM-NRFANRHFSA-N -1 3 414.417 4.686 50 30 HJEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000005839647 557677174 /nfs/dbraw/zinc/67/71/74/557677174.db2.gz NQCQDIPMJFQTJF-FQEVSTJZSA-N -1 3 415.493 4.787 50 30 HJEAHM Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-][C@H]3CCCC[C@H]3C)c2)cc1F ZINC000003022989 557781809 /nfs/dbraw/zinc/78/18/09/557781809.db2.gz IMGZGBKHTIEVPU-KUHUBIRLSA-N -1 3 422.497 4.767 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000016994582 558811313 /nfs/dbraw/zinc/81/13/13/558811313.db2.gz QHWSNCPLSDIIQB-OAQYLSRUSA-N -1 3 414.417 4.686 50 30 HJEAHM C=CCc1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1[O-] ZINC000019682444 558956881 /nfs/dbraw/zinc/95/68/81/558956881.db2.gz IZPCWYMDCJRDDQ-TURZUDJPSA-N -1 3 409.533 4.842 50 30 HJEAHM COc1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3[O-])n2)c1O ZINC000004763525 559054283 /nfs/dbraw/zinc/05/42/83/559054283.db2.gz IEAHOXKVVWETGN-MFKUBSTISA-N -1 3 412.449 4.676 50 30 HJEAHM CC(C)(C)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000004863924 559193534 /nfs/dbraw/zinc/19/35/34/559193534.db2.gz QBKCPLGHFYQDRO-HXUWFJFHSA-N -1 3 402.450 4.755 50 30 HJEAHM Cc1ccc(N=C2C=C([N-]S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1 ZINC000100460075 559203619 /nfs/dbraw/zinc/20/36/19/559203619.db2.gz LCGOLHKLWOZZSZ-LYBHJNIJSA-N -1 3 422.531 4.735 50 30 HJEAHM O=c1[n-][nH]c2c1[C@@H](c1c(F)cccc1Cl)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196538 560782709 /nfs/dbraw/zinc/78/27/09/560782709.db2.gz ZAZMBJXAODYKIV-XYZCENFISA-N -1 3 415.877 4.928 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccccc1F ZINC000102046363 560805889 /nfs/dbraw/zinc/80/58/89/560805889.db2.gz LHOADFYZHVKOML-IBGZPJMESA-N -1 3 403.457 4.505 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2)sc1C ZINC000102522400 560815913 /nfs/dbraw/zinc/81/59/13/560815913.db2.gz ANFWBFFPFJXGTM-LFVOPCPISA-N -1 3 404.491 4.695 50 30 HJEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)sc1C ZINC000102522400 560815914 /nfs/dbraw/zinc/81/59/14/560815914.db2.gz ANFWBFFPFJXGTM-LFVOPCPISA-N -1 3 404.491 4.695 50 30 HJEAHM Cc1ccc(C)c(N=C2C=C([N-]S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1 ZINC000103746532 560844229 /nfs/dbraw/zinc/84/42/29/560844229.db2.gz OWBICSMKLQSPCR-LYBHJNIJSA-N -1 3 422.531 4.735 50 30 HJEAHM N#Cc1c2c(sc1[N-]C(=O)c1cnn3c1nc(C1CC1)cc3C(F)F)CCCC2 ZINC000002778403 568807809 /nfs/dbraw/zinc/80/78/09/568807809.db2.gz RCBQOGBUFLTPFQ-UHFFFAOYSA-N -1 3 413.453 4.609 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(F)cc1 ZINC000005839696 568825444 /nfs/dbraw/zinc/82/54/44/568825444.db2.gz VHEGSYREVUGGDC-LJQANCHMSA-N -1 3 403.457 4.918 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2)sc1C ZINC000017123992 569275264 /nfs/dbraw/zinc/27/52/64/569275264.db2.gz FAANGRNSSNMDEV-LJQANCHMSA-N -1 3 404.491 4.851 50 30 HJEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)sc1C ZINC000017123992 569275265 /nfs/dbraw/zinc/27/52/65/569275265.db2.gz FAANGRNSSNMDEV-LJQANCHMSA-N -1 3 404.491 4.851 50 30 HJEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000008996352 571208697 /nfs/dbraw/zinc/20/86/97/571208697.db2.gz NNUIYEGDOWBANC-IBGZPJMESA-N -1 3 419.506 4.753 50 30 HJEAHM CCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(I)c1[O-] ZINC000000714034 557067278 /nfs/dbraw/zinc/06/72/78/557067278.db2.gz ALNMUJLEWQEVCM-OQLLNIDSSA-N -1 3 424.259 4.725 50 30 HJEAHM CCOc1ccccc1C(=O)NC([N-]c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000003103651 557447003 /nfs/dbraw/zinc/44/70/03/557447003.db2.gz ZRGMWKQBPOSPQD-UHFFFAOYSA-N -1 3 424.316 4.887 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccccc1F ZINC000005464969 557655411 /nfs/dbraw/zinc/65/54/11/557655411.db2.gz BNDDOQYMTBNGLK-IBGZPJMESA-N -1 3 403.457 4.918 50 30 HJEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000005595687 557664066 /nfs/dbraw/zinc/66/40/66/557664066.db2.gz GIBYUGQZIPZEPX-NRFANRHFSA-N -1 3 403.409 4.617 50 30 HJEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(F)c2)c1 ZINC000005595685 557664078 /nfs/dbraw/zinc/66/40/78/557664078.db2.gz GIBYUGQZIPZEPX-OAQYLSRUSA-N -1 3 403.409 4.617 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000008996816 557818254 /nfs/dbraw/zinc/81/82/54/557818254.db2.gz CTGFAOQASIQQAQ-IBGZPJMESA-N -1 3 408.479 4.951 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2F)sc1C ZINC000009070603 557821826 /nfs/dbraw/zinc/82/18/26/557821826.db2.gz AYVITCOHBAIZAC-LJQANCHMSA-N -1 3 422.481 4.990 50 30 HJEAHM CCOC(=O)C(=N[N-]c1ccccc1Cl)C(=O)CSc1ccc(Cl)cc1 ZINC000013469625 558533750 /nfs/dbraw/zinc/53/37/50/558533750.db2.gz HAGIFNINWJCRDL-XLNRJJMWSA-N -1 3 411.310 4.686 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)sc1C ZINC000102533020 560813538 /nfs/dbraw/zinc/81/35/38/560813538.db2.gz HXTKEOJPCVRBDA-GHNGSUTGSA-N -1 3 408.454 4.525 50 30 HJEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc(Cl)c1 ZINC000102798561 560828046 /nfs/dbraw/zinc/82/80/46/560828046.db2.gz BBMBNWZEFDTSRW-MRJHHRETSA-N -1 3 419.864 4.975 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102801486 560828616 /nfs/dbraw/zinc/82/86/16/560828616.db2.gz PNUHMHIFQRXSSY-JBCNATCCSA-N -1 3 414.417 4.530 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102802016 560828764 /nfs/dbraw/zinc/82/87/64/560828764.db2.gz IRCJQGYIPRZHFF-NHFXJNLRSA-N -1 3 404.853 4.670 50 30 HJEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000104175324 560849172 /nfs/dbraw/zinc/84/91/72/560849172.db2.gz RLTDMMQSSXFOHH-NHFXJNLRSA-N -1 3 404.853 4.670 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccs2)sc1C ZINC000017146358 569275538 /nfs/dbraw/zinc/27/55/38/569275538.db2.gz ULCUILATTOBHSN-QGZVFWFLSA-N -1 3 410.520 4.913 50 30 HJEAHM N#Cc1c([N-]C(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 ZINC000002287239 569364608 /nfs/dbraw/zinc/36/46/08/569364608.db2.gz ANCMZQVYHCUNNU-UHFFFAOYSA-N -1 3 410.351 4.932 50 30 HJEAHM N#Cc1c([N-]C(=S)NC(=O)Cc2ccc(Cl)cc2)sc2c1CCCCCC2 ZINC000002316701 569373192 /nfs/dbraw/zinc/37/31/92/569373192.db2.gz CTMKZARNONCIKV-UHFFFAOYSA-N -1 3 417.987 4.988 50 30 HJEAHM O=C([N-]c1nc2ccccc2n1Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000008989894 571206299 /nfs/dbraw/zinc/20/62/99/571206299.db2.gz URNOKBAYSIAQJP-UHFFFAOYSA-N -1 3 419.300 4.856 50 30 HJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000012661035 524384422 /nfs/dbraw/zinc/38/44/22/524384422.db2.gz QXWRWFOLMRDSIK-SKELBMGJSA-N -1 3 411.457 4.878 50 30 biogenic HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)n1 ZINC000004623855 557573745 /nfs/dbraw/zinc/57/37/45/557573745.db2.gz LFHWBLMULRERCC-FQEVSTJZSA-N -1 3 404.853 4.826 50 30 HJEAHM CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc([O-])cc2)C1=O ZINC000004696117 557582368 /nfs/dbraw/zinc/58/23/68/557582368.db2.gz LGWDFPORNOKXND-YBEGLDIGSA-N -1 3 401.871 4.589 50 30 HJEAHM C=CCc1cccc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1[O-] ZINC000005005281 557624537 /nfs/dbraw/zinc/62/45/37/557624537.db2.gz BMXUAOGMWQAFOZ-FSJBWODESA-N -1 3 403.463 4.797 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])c1 ZINC000005446402 557654228 /nfs/dbraw/zinc/65/42/28/557654228.db2.gz PJJAMBYKJPATFA-OAQYLSRUSA-N -1 3 414.417 4.686 50 30 HJEAHM CSc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000005997455 557683755 /nfs/dbraw/zinc/68/37/55/557683755.db2.gz PEOJFVWQTHMENC-IBGZPJMESA-N -1 3 403.507 4.864 50 30 HJEAHM CCCCCCCCCOc1ccc([C@]2(C)SC([N-]C(C)=O)=NN2C(C)=O)cc1 ZINC000008448099 557790399 /nfs/dbraw/zinc/79/03/99/557790399.db2.gz SYGWXJIYWCSQRQ-QFIPXVFZSA-N -1 3 419.591 4.991 50 30 HJEAHM CCCCCCCCCOc1ccc([C@@]2(C)SC([N-]C(C)=O)=NN2C(C)=O)cc1 ZINC000008448097 557790436 /nfs/dbraw/zinc/79/04/36/557790436.db2.gz SYGWXJIYWCSQRQ-JOCHJYFZSA-N -1 3 419.591 4.991 50 30 HJEAHM COc1cccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000095326469 559079581 /nfs/dbraw/zinc/07/95/81/559079581.db2.gz QTZMNSISWYXAKW-FQEVSTJZSA-N -1 3 415.493 4.787 50 30 HJEAHM O=C1c2ccccc2C2=NC3=C(C(=O)CCC3)[C@@H](c3cc(Br)ccc3[O-])[C@H]12 ZINC000100083748 559129723 /nfs/dbraw/zinc/12/97/23/559129723.db2.gz SIIVMINAGCLFJQ-QUCCMNQESA-N -1 3 422.278 4.561 50 30 HJEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102608605 560818837 /nfs/dbraw/zinc/81/88/37/560818837.db2.gz ICBSKCNALVZTPU-MOBKVPTQSA-N -1 3 416.452 4.518 50 30 HJEAHM CN(C)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102608605 560818839 /nfs/dbraw/zinc/81/88/39/560818839.db2.gz ICBSKCNALVZTPU-MOBKVPTQSA-N -1 3 416.452 4.518 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102723867 560821619 /nfs/dbraw/zinc/82/16/19/560821619.db2.gz IXBTVVYFIXFCKZ-JBCNATCCSA-N -1 3 416.477 4.907 50 30 HJEAHM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102723867 560821620 /nfs/dbraw/zinc/82/16/20/560821620.db2.gz IXBTVVYFIXFCKZ-JBCNATCCSA-N -1 3 416.477 4.907 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102873022 560830340 /nfs/dbraw/zinc/83/03/40/560830340.db2.gz QXBYQHKCNHYPFC-LFVOPCPISA-N -1 3 419.506 4.596 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc4ccccc4c3)[C@@H]2c2ccccc2)no1 ZINC000005800532 568735627 /nfs/dbraw/zinc/73/56/27/568735627.db2.gz DMWNBZWRWIQUGQ-QFIPXVFZSA-N -1 3 410.429 4.919 50 30 HJEAHM Cc1cc(N2C(=O)C([O-])=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccccc2)no1 ZINC000005800532 568735631 /nfs/dbraw/zinc/73/56/31/568735631.db2.gz DMWNBZWRWIQUGQ-QFIPXVFZSA-N -1 3 410.429 4.919 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000005883756 568828117 /nfs/dbraw/zinc/82/81/17/568828117.db2.gz QRZDQBIKHRKLJN-LJQANCHMSA-N -1 3 404.491 4.851 50 30 HJEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000005883756 568828119 /nfs/dbraw/zinc/82/81/19/568828119.db2.gz QRZDQBIKHRKLJN-LJQANCHMSA-N -1 3 404.491 4.851 50 30 HJEAHM CC1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)CC1 ZINC000028182419 521023056 /nfs/dbraw/zinc/02/30/56/521023056.db2.gz FXKMSHGRUIOCQE-QRVIBDJDSA-N -1 3 402.494 4.732 50 30 HJEAHM COc1cc(/C=C\C(=O)c2ccc(Br)cc2)cc(Br)c1[O-] ZINC000033644831 521982700 /nfs/dbraw/zinc/98/27/00/521982700.db2.gz WBXWVYJCVRCZHQ-UQCOIBPSSA-N -1 3 412.077 4.822 50 30 HJEAHM Cn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCCCCC3)C2=O)c2ccccc21 ZINC000020650465 527144835 /nfs/dbraw/zinc/14/48/35/527144835.db2.gz QQQRMOCVPMLHGQ-OEAKJJBVSA-N -1 3 402.494 4.876 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[N-]C2(C(F)(F)F)C(F)(F)F ZINC000001126184 557195257 /nfs/dbraw/zinc/19/52/57/557195257.db2.gz WYSXOMUJUNGCGO-UHFFFAOYSA-N -1 3 410.314 4.516 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005446102 557654326 /nfs/dbraw/zinc/65/43/26/557654326.db2.gz SAJIJCOZJIHLFV-NRFANRHFSA-N -1 3 403.409 4.623 50 30 HJEAHM O=C1CS/C(=N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)[N-]1 ZINC000015659860 558748014 /nfs/dbraw/zinc/74/80/14/558748014.db2.gz JGVCFYIGOIVEGD-GZIVZEMBSA-N -1 3 417.321 4.549 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000016973192 558810954 /nfs/dbraw/zinc/81/09/54/558810954.db2.gz NJJZRQMOFVRMCP-HXUWFJFHSA-N -1 3 404.853 4.826 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016994276 558811361 /nfs/dbraw/zinc/81/13/61/558811361.db2.gz PRCYJZMAZLRLDL-OAQYLSRUSA-N -1 3 414.417 4.686 50 30 HJEAHM COC(=O)c1sc([N-]C(=O)c2ccc(-c3cccc(Cl)c3)o2)c(C#N)c1C ZINC000004690439 558899712 /nfs/dbraw/zinc/89/97/12/558899712.db2.gz NZGXAAQTGQRILO-UHFFFAOYSA-N -1 3 400.843 4.881 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100136886 559163050 /nfs/dbraw/zinc/16/30/50/559163050.db2.gz XSHISFCRIYNALH-MRJHHRETSA-N -1 3 414.417 4.530 50 30 HJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000100342923 559195842 /nfs/dbraw/zinc/19/58/42/559195842.db2.gz PFWSAMONBAYKQY-JBCNATCCSA-N -1 3 419.864 4.975 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)[N-]C2(C(F)(F)F)C(F)(F)F ZINC000002413133 560559972 /nfs/dbraw/zinc/55/99/72/560559972.db2.gz MQCVKVHNPBBHAX-UHFFFAOYSA-N -1 3 420.353 4.923 50 30 HJEAHM Cc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000005446322 560588264 /nfs/dbraw/zinc/58/82/64/560588264.db2.gz GASRERMOFFJAAA-FQEVSTJZSA-N -1 3 404.853 4.826 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000102574210 560816723 /nfs/dbraw/zinc/81/67/23/560816723.db2.gz YTMOZJBPDPMRDR-JBCNATCCSA-N -1 3 414.417 4.530 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000102714561 560823104 /nfs/dbraw/zinc/82/31/04/560823104.db2.gz BFCWCTWLYAVIFG-MRJHHRETSA-N -1 3 402.450 4.733 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102802017 560828759 /nfs/dbraw/zinc/82/87/59/560828759.db2.gz IRCJQGYIPRZHFF-YDJIHCHBSA-N -1 3 404.853 4.670 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005728586 560855227 /nfs/dbraw/zinc/85/52/27/560855227.db2.gz IJDHJEHWBOFZAI-NRFANRHFSA-N -1 3 414.417 4.686 50 30 HJEAHM COc1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3[O-])n2)c1O ZINC000252610830 569300215 /nfs/dbraw/zinc/30/02/15/569300215.db2.gz IEAHOXKVVWETGN-UHFFFAOYSA-N -1 3 412.449 4.676 50 30 HJEAHM COC(=O)c1c(/N=C/c2cc(Br)cc(OC)c2[O-])sc2c1CCCC2 ZINC000002310261 569373273 /nfs/dbraw/zinc/37/32/73/569373273.db2.gz SBOKZUXOMGUNGJ-AWQFTUOYSA-N -1 3 424.316 4.641 50 30 HJEAHM N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc([N-]c2ccccc2F)s1 ZINC000009396767 571254715 /nfs/dbraw/zinc/25/47/15/571254715.db2.gz YJEVMORLABEFFX-UHFFFAOYSA-N -1 3 419.894 4.677 50 30 HJEAHM CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCCC3)C2=O)c2cc(OC)ccc21 ZINC000020624820 523303991 /nfs/dbraw/zinc/30/39/91/523303991.db2.gz AQFIOECKMYMLRL-FSJBWODESA-N -1 3 418.493 4.587 50 30 HJEAHM Cn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCCC3)C2=O)c2ccccc21 ZINC000028182438 527144869 /nfs/dbraw/zinc/14/48/69/527144869.db2.gz QQQRMOCVPMLHGQ-UCQKPKSFSA-N -1 3 402.494 4.876 50 30 HJEAHM CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccs2)cc1 ZINC000001155397 557213407 /nfs/dbraw/zinc/21/34/07/557213407.db2.gz WPTQICJPHQLQEJ-FQEVSTJZSA-N -1 3 420.490 4.713 50 30 HJEAHM O=C1[N-]/C(=N\N=C\c2ccccc2)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000001183012 557232078 /nfs/dbraw/zinc/23/20/78/557232078.db2.gz BUAXLEZGHRBUPI-MQEPLNOPSA-N -1 3 411.836 4.523 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccccc2F)cc1 ZINC000005446107 557654248 /nfs/dbraw/zinc/65/42/48/557654248.db2.gz HSROJQBVWIRZEY-NRFANRHFSA-N -1 3 403.409 4.623 50 30 HJEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1nc(C)c(C)s1 ZINC000009301885 557835206 /nfs/dbraw/zinc/83/52/06/557835206.db2.gz SCCIEISSAYKEKU-LJQANCHMSA-N -1 3 420.490 4.551 50 30 HJEAHM COc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC)c(O)c3)c([N+](=O)[O-])c2)cc1[O-] ZINC000011565604 558264101 /nfs/dbraw/zinc/26/41/01/558264101.db2.gz ZUDSFZKIHTXGOF-MPDMMBQKSA-N -1 3 421.409 4.524 50 30 HJEAHM CCN1C2=C(C(=O)CCC2)C(c2ccc([O-])c(Br)c2)C2=C1CCCC2=O ZINC000001156770 558775612 /nfs/dbraw/zinc/77/56/12/558775612.db2.gz WTFPCSHWPHQJGL-UHFFFAOYSA-N -1 3 416.315 4.588 50 30 HJEAHM Cn1ncc(/N=C/c2c([O-])ccc3ccccc32)c1C(=O)Nc1cccc(Cl)c1 ZINC000018119365 558831477 /nfs/dbraw/zinc/83/14/77/558831477.db2.gz TXOZHPIBSHQBCN-WYMPLXKRSA-N -1 3 404.857 4.935 50 30 HJEAHM N#Cc1c2c(sc1[N-]C(=O)c1cc3nccc(-c4cccs4)n3n1)CCCC2 ZINC000013644579 558849195 /nfs/dbraw/zinc/84/91/95/558849195.db2.gz KZGYSKJQXYPTQU-UHFFFAOYSA-N -1 3 405.508 4.522 50 30 HJEAHM CSc1ccc([C@H]2C(C(=O)C3CC3)=C([O-])C(=O)N2c2ccc(F)c(F)c2F)cc1 ZINC000058308605 558918732 /nfs/dbraw/zinc/91/87/32/558918732.db2.gz GEZLXIIWSKFSOD-SFHVURJKSA-N -1 3 419.424 4.705 50 30 HJEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000005483520 560596556 /nfs/dbraw/zinc/59/65/56/560596556.db2.gz UPTFFNONMZWBJJ-FQEVSTJZSA-N -1 3 405.837 4.829 50 30 HJEAHM O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000005483826 560596654 /nfs/dbraw/zinc/59/66/54/560596654.db2.gz UPTFFNONMZWBJJ-HXUWFJFHSA-N -1 3 405.837 4.829 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000102806414 560827253 /nfs/dbraw/zinc/82/72/53/560827253.db2.gz ODZZNUSRHZDEKB-WOOAAIBNSA-N -1 3 408.479 4.794 50 30 HJEAHM Cc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)o1 ZINC000000796064 568481348 /nfs/dbraw/zinc/48/13/48/568481348.db2.gz ONXQWSOZKQQZHI-SFHVURJKSA-N -1 3 420.446 4.882 50 30 HJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)o1 ZINC000000796068 568481364 /nfs/dbraw/zinc/48/13/64/568481364.db2.gz RIXYKGZLKVGKHO-SFHVURJKSA-N -1 3 420.446 4.882 50 30 HJEAHM N#Cc1c([N-]C(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)sc2c1CCCC2 ZINC000002790874 568809376 /nfs/dbraw/zinc/80/93/76/568809376.db2.gz MNYMLAZEETVFSA-UHFFFAOYSA-N -1 3 423.395 4.669 50 30 HJEAHM [O-]c1ccc2ccccc2c1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000239121107 569053981 /nfs/dbraw/zinc/05/39/81/569053981.db2.gz JHSXJPYGYWOSBK-UHFFFAOYSA-N -1 3 419.528 5.267 50 30 HJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000017123228 569275101 /nfs/dbraw/zinc/27/51/01/569275101.db2.gz QXWRWFOLMRDSIK-JYFCICGUSA-N -1 3 411.457 4.878 50 30 biogenic HJEAHM CN1CCc2nc(S[C@H](C(=O)[O-])c3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000009233984 569391989 /nfs/dbraw/zinc/39/19/89/569391989.db2.gz ZTXOKDSGOJNDCH-FQEVSTJZSA-N -1 3 421.547 4.588 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)sc1C ZINC000009008112 571210028 /nfs/dbraw/zinc/21/00/28/571210028.db2.gz NLRJLRTXDXSJBO-IBGZPJMESA-N -1 3 422.481 4.990 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccccc2)cc1 ZINC000009111646 571223199 /nfs/dbraw/zinc/22/31/99/571223199.db2.gz YOSMLUGWHTYIKN-QHCPKHFHSA-N -1 3 412.489 4.844 50 30 HJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccccc2)cc1 ZINC000009111646 571223201 /nfs/dbraw/zinc/22/32/01/571223201.db2.gz YOSMLUGWHTYIKN-QHCPKHFHSA-N -1 3 412.489 4.844 50 30 HJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009186551 571234904 /nfs/dbraw/zinc/23/49/04/571234904.db2.gz XIPUPLDGKFTCPZ-IBGZPJMESA-N -1 3 420.490 4.551 50 30 HJEAHM COc1ccccc1-c1nc(NC(=O)CSCc2nc3ccccc3s2)n[n-]1 ZINC000048290711 524277014 /nfs/dbraw/zinc/27/70/14/524277014.db2.gz OAPVBFHTBAVICK-UHFFFAOYSA-N -1 3 411.512 4.611 50 30 HJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000005445695 557654311 /nfs/dbraw/zinc/65/43/11/557654311.db2.gz FHLLKTIIUWEEQB-OAQYLSRUSA-N -1 3 403.409 4.617 50 30 HJEAHM Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N([O-])C(=O)NC2CCCCC2)cc1 ZINC000013757097 558590547 /nfs/dbraw/zinc/59/05/47/558590547.db2.gz HACLICDAIITGFI-VYVDHXHBSA-N -1 3 420.604 4.501 50 30 HJEAHM CC1CCN(S(=O)(=O)c2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2)CC1 ZINC000096465748 559110500 /nfs/dbraw/zinc/11/05/00/559110500.db2.gz FUYXHEIDYFITIY-LFVJCYFKSA-N -1 3 408.523 4.717 50 30 HJEAHM Cc1ccc(N=C2C=C([N-]S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1C ZINC000100484900 559135607 /nfs/dbraw/zinc/13/56/07/559135607.db2.gz RCJXRPXEAUYXLA-CLCOLTQESA-N -1 3 422.531 4.735 50 30 HJEAHM C/C(=N\[N-]c1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc2ccccc2oc1=O ZINC000005184966 559290555 /nfs/dbraw/zinc/29/05/55/559290555.db2.gz LUFQJRNXBAEQOH-WSDLNYQXSA-N -1 3 406.423 4.661 50 30 HJEAHM N#Cc1c([N-]C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCCC2 ZINC000018195158 560782350 /nfs/dbraw/zinc/78/23/50/560782350.db2.gz GIOLZLAKOULUCZ-UHFFFAOYSA-N -1 3 413.612 4.918 50 30 HJEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102401898 560810531 /nfs/dbraw/zinc/81/05/31/560810531.db2.gz JLNHDFMJVGLSTJ-WOOAAIBNSA-N -1 3 404.491 4.893 50 30 HJEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102401895 560810544 /nfs/dbraw/zinc/81/05/44/560810544.db2.gz JLNHDFMJVGLSTJ-LFVOPCPISA-N -1 3 404.491 4.893 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000102494987 560812275 /nfs/dbraw/zinc/81/22/75/560812275.db2.gz RIFYOLUVGVRGCO-LFVOPCPISA-N -1 3 404.491 4.695 50 30 HJEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000102494987 560812276 /nfs/dbraw/zinc/81/22/76/560812276.db2.gz RIFYOLUVGVRGCO-LFVOPCPISA-N -1 3 404.491 4.695 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)sc1C ZINC000102533013 560813552 /nfs/dbraw/zinc/81/35/52/560813552.db2.gz HXTKEOJPCVRBDA-SELCWUDQSA-N -1 3 408.454 4.525 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2)sc1C ZINC000102522392 560815881 /nfs/dbraw/zinc/81/58/81/560815881.db2.gz ANFWBFFPFJXGTM-WOOAAIBNSA-N -1 3 404.491 4.695 50 30 HJEAHM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)sc1C ZINC000102522392 560815883 /nfs/dbraw/zinc/81/58/83/560815883.db2.gz ANFWBFFPFJXGTM-WOOAAIBNSA-N -1 3 404.491 4.695 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102623778 560818393 /nfs/dbraw/zinc/81/83/93/560818393.db2.gz YKBMTHSUNTZRHK-ZHHPLPSFSA-N -1 3 412.489 4.687 50 30 HJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102623778 560818395 /nfs/dbraw/zinc/81/83/95/560818395.db2.gz YKBMTHSUNTZRHK-ZHHPLPSFSA-N -1 3 412.489 4.687 50 30 HJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])c1 ZINC000102859916 560831292 /nfs/dbraw/zinc/83/12/92/560831292.db2.gz DCWXHIHBANKWAG-JBCNATCCSA-N -1 3 414.417 4.530 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccs2)sc1C ZINC000102930335 560836029 /nfs/dbraw/zinc/83/60/29/560836029.db2.gz VKQKHPYXVUTIMG-GROYHEBESA-N -1 3 410.520 4.756 50 30 HJEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000104175320 560849175 /nfs/dbraw/zinc/84/91/75/560849175.db2.gz RLTDMMQSSXFOHH-YDJIHCHBSA-N -1 3 404.853 4.670 50 30 HJEAHM CC(=NC1CCCCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000107344929 560896267 /nfs/dbraw/zinc/89/62/67/560896267.db2.gz DTDSLHKBWXUTSI-KSEXSDGBSA-N -1 3 408.449 4.936 50 30 HJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000006024729 568835617 /nfs/dbraw/zinc/83/56/17/568835617.db2.gz FKTNEDDSVGBCPD-NRFANRHFSA-N -1 3 402.450 4.637 50 30 HJEAHM CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1 ZINC000006024729 568835620 /nfs/dbraw/zinc/83/56/20/568835620.db2.gz FKTNEDDSVGBCPD-NRFANRHFSA-N -1 3 402.450 4.637 50 30 HJEAHM CCOC(=O)c1c(C)c(C(C)=O)sc1N=Cc1cc(Br)ccc1[O-] ZINC000001433483 568941611 /nfs/dbraw/zinc/94/16/11/568941611.db2.gz LKCPSBPKKNXHBX-UFWORHAWSA-N -1 3 410.289 4.655 50 30 HJEAHM CCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)=C(C)[O-] ZINC000008654035 569389990 /nfs/dbraw/zinc/38/99/90/569389990.db2.gz ZWNNEGRKSAKQGB-QFIPXVFZSA-N -1 3 416.502 4.900 50 30 HJEAHM O=C(/C=C\c1c(Cl)cccc1Cl)c1cc(Br)ccc(=O)c1[O-] ZINC000097474835 557809507 /nfs/dbraw/zinc/80/95/07/557809507.db2.gz LTODMCAFDXMWNU-ALCCZGGFSA-N -1 3 400.055 4.718 50 30 HJEAHM Cc1c(O)ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3[O-])n2)c1O ZINC000004535001 558655179 /nfs/dbraw/zinc/65/51/79/558655179.db2.gz LVRCKDWSLSUVIY-AFUMVMLFSA-N -1 3 412.449 4.682 50 30 HJEAHM Cc1noc2c1[C@@H](c1cc(Br)ccc1[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000072332305 558892684 /nfs/dbraw/zinc/89/26/84/558892684.db2.gz PYMBZWYRVOSICT-MRXNPFEDSA-N -1 3 403.276 4.652 50 30 HJEAHM COc1cc(C=Nc2c(-c3ccco3)nc3ccccn32)cc(Br)c1[O-] ZINC000252621551 559278758 /nfs/dbraw/zinc/27/87/58/559278758.db2.gz NBESCRZOGMGZLP-UHFFFAOYSA-N -1 3 412.243 4.822 50 30 HJEAHM C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2[O-])nnc1-c1ccc(C)cc1 ZINC000009095812 560757454 /nfs/dbraw/zinc/75/74/54/560757454.db2.gz YCKFLOFCPTWQTG-UHFFFAOYSA-N -1 3 414.918 4.529 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102873019 560830285 /nfs/dbraw/zinc/83/02/85/560830285.db2.gz QXBYQHKCNHYPFC-WOOAAIBNSA-N -1 3 419.506 4.596 50 30 HJEAHM N#Cc1ccc(Nc2nc3ccc(S(=O)(=O)[N-]c4ccccc4Cl)cc3o2)cc1 ZINC000012545311 568850226 /nfs/dbraw/zinc/85/02/26/568850226.db2.gz OXJLWVPNXCCXNI-UHFFFAOYSA-N -1 3 424.869 4.897 50 30 HJEAHM COc1cc(Br)c(Br)c(/C=N/c2ccc(F)cc2)c1[O-] ZINC000003113614 568856292 /nfs/dbraw/zinc/85/62/92/568856292.db2.gz JGTGHJCAEVKVNI-CNHKJKLMSA-N -1 3 403.045 4.816 50 30 HJEAHM COc1ccc([C@H]2C(=C([O-])C=Cc3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000000721232 569060221 /nfs/dbraw/zinc/06/02/21/569060221.db2.gz YCTBJIWPGUNBSL-JYFCICGUSA-N -1 3 411.457 4.878 50 30 biogenic HJEAHM O=C1[N-]/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)S[C@H]1Cc1ccccc1 ZINC000006885285 569169081 /nfs/dbraw/zinc/16/90/81/569169081.db2.gz UELGCEWCQOUDJP-QMFLXTPQSA-N -1 3 409.898 4.764 50 30 HJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 ZINC000008901772 571144881 /nfs/dbraw/zinc/14/48/81/571144881.db2.gz VZWRLSYMBAHAHM-IBGZPJMESA-N -1 3 420.490 4.551 50 30 HJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)sc1C ZINC000009008111 571210021 /nfs/dbraw/zinc/21/00/21/571210021.db2.gz NLRJLRTXDXSJBO-LJQANCHMSA-N -1 3 422.481 4.990 50 30 HJEAHM CC1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C\c2cn(C)c4ccccc24)O3)CC1 ZINC000020650362 521021930 /nfs/dbraw/zinc/02/19/30/521021930.db2.gz FXKMSHGRUIOCQE-YDZHTSKRSA-N -1 3 402.494 4.732 50 30 HJEAHM O=C1[N-]/C(=N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)S[C@H]1Cc1ccccc1 ZINC000005050056 557630296 /nfs/dbraw/zinc/63/02/96/557630296.db2.gz PNAGJOKXNXJARI-VFOSSOBBSA-N -1 3 409.898 4.764 50 30 HJEAHM C=CCc1cccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c1[O-] ZINC000005668187 557667708 /nfs/dbraw/zinc/66/77/08/557667708.db2.gz DTFHNXLVPCXPSI-UFFVCSGVSA-N -1 3 405.310 4.857 50 30 HJEAHM CCCOc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000006187105 557693442 /nfs/dbraw/zinc/69/34/42/557693442.db2.gz UHVLIENPFAGRAG-NRFANRHFSA-N -1 3 418.449 4.555 50 30 HJEAHM CCCOc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000006274275 557697174 /nfs/dbraw/zinc/69/71/74/557697174.db2.gz UHVLIENPFAGRAG-OAQYLSRUSA-N -1 3 418.449 4.555 50 30 HJEAHM O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1cc(Br)ccc(=O)c1[O-] ZINC000019909831 558306364 /nfs/dbraw/zinc/30/63/64/558306364.db2.gz HILLGVSMHBVHGS-GORDUTHDSA-N -1 3 400.055 4.718 50 30 HJEAHM O=C(C=Cc1ccccc1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000018177259 558832740 /nfs/dbraw/zinc/83/27/40/558832740.db2.gz RPIWRCPCUMCMOU-SSGOSMAHSA-N -1 3 422.893 4.979 50 30 HJEAHM O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Cl)cc2)C1=C([O-])C=Cc1ccccc1 ZINC000018177259 558832743 /nfs/dbraw/zinc/83/27/43/558832743.db2.gz RPIWRCPCUMCMOU-SSGOSMAHSA-N -1 3 422.893 4.979 50 30 HJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000019138002 558846410 /nfs/dbraw/zinc/84/64/10/558846410.db2.gz BQONSNKJBVVGTG-IBGZPJMESA-N -1 3 419.506 4.753 50 30 HJEAHM CCCCN(CCCC)C(=NS(=O)(=O)[N-]c1ccccc1)Nc1ccccc1 ZINC000004656780 558871953 /nfs/dbraw/zinc/87/19/53/558871953.db2.gz NNNDWGYTINUVNW-UHFFFAOYSA-N -1 3 402.564 4.714 50 30 HJEAHM CC(C)(C)c1cc(CCC(=O)NCC/N=C/c2ccccc2[O-])cc(C(C)(C)C)c1O ZINC000001954756 560558849 /nfs/dbraw/zinc/55/88/49/560558849.db2.gz ALJADKMRBBPQIS-WPWMEQJKSA-N -1 3 424.585 4.861 50 30 HJEAHM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102613473 560818087 /nfs/dbraw/zinc/81/80/87/560818087.db2.gz NYYWVMHTTASMJW-MRJHHRETSA-N -1 3 419.864 4.975 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cc4ccccc4o3)[C@@H]2c2ccc(C)cc2)no1 ZINC000102802810 560828906 /nfs/dbraw/zinc/82/89/06/560828906.db2.gz RXGDJSSIZCZDSC-MRJHHRETSA-N -1 3 414.417 4.664 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000005728584 560855222 /nfs/dbraw/zinc/85/52/22/560855222.db2.gz IJDHJEHWBOFZAI-OAQYLSRUSA-N -1 3 414.417 4.686 50 30 HJEAHM CC[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)sc2C1 ZINC000002092865 569280381 /nfs/dbraw/zinc/28/03/81/569280381.db2.gz 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419.424 4.705 50 30 HJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000100136878 559163047 /nfs/dbraw/zinc/16/30/47/559163047.db2.gz XSHISFCRIYNALH-JBCNATCCSA-N -1 3 414.417 4.530 50 30 HJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccccc1F ZINC000102046366 560805935 /nfs/dbraw/zinc/80/59/35/560805935.db2.gz LHOADFYZHVKOML-LJQANCHMSA-N -1 3 403.457 4.505 50 30 HJEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102608599 560818866 /nfs/dbraw/zinc/81/88/66/560818866.db2.gz ICBSKCNALVZTPU-HOGKFDNTSA-N -1 3 416.452 4.518 50 30 HJEAHM CN(C)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102608599 560818868 /nfs/dbraw/zinc/81/88/68/560818868.db2.gz ICBSKCNALVZTPU-HOGKFDNTSA-N -1 3 416.452 4.518 50 30 HJEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000102806411 560827269 /nfs/dbraw/zinc/82/72/69/560827269.db2.gz ODZZNUSRHZDEKB-LFVOPCPISA-N -1 3 408.479 4.794 50 30 HJEAHM 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Cn1c(C(C#N)=C([O-])c2cc(-c3cccnc3)nc3ccccc32)nc2ccccc21 ZINC000006648218 569080768 /nfs/dbraw/zinc/08/07/68/569080768.db2.gz KKJSLVZYOPJFAN-LJQANCHMSA-N -1 3 403.445 4.674 50 30 HJEAHM