smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1Br ZINC000004815331 203754413 /nfs/dbraw/zinc/75/44/13/203754413.db2.gz HNJFFTLGYNSGQR-RVDMUPIBSA-N -1 0 399.244 3.475 50 30 GGEARM C/N=C1\S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)N1C ZINC000002155547 203928839 /nfs/dbraw/zinc/92/88/39/203928839.db2.gz BNCVVNZVBZPQDH-ICSPAVNMSA-N -1 0 382.441 3.496 50 30 GGEARM O=C([O-])[C@]1(c2ccccc2)CCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000004752002 204073238 /nfs/dbraw/zinc/07/32/38/204073238.db2.gz CTMVPQXTZDHTSF-ZJYZBMPFSA-N -1 0 384.348 3.477 50 30 GGEARM Cc1nn2c([n-]1)nc(=O)c1c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000004386163 204043800 /nfs/dbraw/zinc/04/38/00/204043800.db2.gz WWZQUBNUIFVZJT-OAHLLOKOSA-N -1 0 375.432 3.339 50 30 GGEARM COc1ccc(CCN2C(=O)C[C@@H](C(=O)[O-])S/C2=N\c2ccccc2)cc1 ZINC000004535750 204050650 /nfs/dbraw/zinc/05/06/50/204050650.db2.gz RGSCMAAMEUTKPR-UNEBPCJRSA-N -1 0 384.457 3.344 50 30 GGEARM C/C(C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\NC(N)=S ZINC000004567994 204054745 /nfs/dbraw/zinc/05/47/45/204054745.db2.gz FGQKVYNXBLFFDQ-HJGVYBFFSA-N -1 0 381.457 3.230 50 30 GGEARM O=C1C=C(Nc2cccc3cc(S(=O)(=O)[O-])ccc32)c2ccccc2C1=O ZINC000004661756 204060422 /nfs/dbraw/zinc/06/04/22/204060422.db2.gz QEFNAZDFZWMBOW-UHFFFAOYSA-N -1 0 379.393 3.305 50 30 GGEARM N#Cc1cc([N+](=O)[O-])ccc1NCCn1c(=O)c2cc(F)ccc2[n-]c1=S ZINC000004657987 204060514 /nfs/dbraw/zinc/06/05/14/204060514.db2.gz JHMBBKPLNNDPLL-UHFFFAOYSA-N -1 0 385.380 3.090 50 30 GGEARM COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000005130571 204114154 /nfs/dbraw/zinc/11/41/54/204114154.db2.gz NGODTEODFLDQHP-UHFFFAOYSA-N -1 0 392.440 3.048 50 30 GGEARM Cc1ccc(-c2nc(SCC(=O)NC3CCCCC3)[n-]c(=O)c2C#N)cc1 ZINC000005238283 204120191 /nfs/dbraw/zinc/12/01/91/204120191.db2.gz LBLIOAURHUXAII-UHFFFAOYSA-N -1 0 382.489 3.158 50 30 GGEARM Cc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3)[n-]c(=O)c2C#N)cc1 ZINC000005238304 204120451 /nfs/dbraw/zinc/12/04/51/204120451.db2.gz XYCVGHBUSVWZIJ-UHFFFAOYSA-N -1 0 394.431 3.487 50 30 GGEARM Cc1csc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)n1 ZINC000005238309 204121203 /nfs/dbraw/zinc/12/12/03/204121203.db2.gz BXDWXWCJYXFITR-UHFFFAOYSA-N -1 0 397.485 3.113 50 30 GGEARM CC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2[C@H]1c1ccco1 ZINC000005347937 204127225 /nfs/dbraw/zinc/12/72/25/204127225.db2.gz APEFJNLSJKAZDH-KRWDZBQOSA-N -1 0 388.383 3.477 50 30 GGEARM CCN(CC)C(=O)c1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])c(C#N)c1C ZINC000005952358 204158549 /nfs/dbraw/zinc/15/85/49/204158549.db2.gz NYEKCYJXBMZRQG-OLZOCXBDSA-N -1 0 389.477 3.016 50 30 GGEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1nccs1 ZINC000005942531 204158637 /nfs/dbraw/zinc/15/86/37/204158637.db2.gz XCPYEFOIIMUDHV-ZHZULCJRSA-N -1 0 382.474 3.188 50 30 GGEARM CCN(CC)C(=O)c1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c(C#N)c1C ZINC000005952359 204159164 /nfs/dbraw/zinc/15/91/64/204159164.db2.gz NYEKCYJXBMZRQG-CHWSQXEVSA-N -1 0 389.477 3.016 50 30 GGEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2)cc(OC)c1OC ZINC000006004601 204161660 /nfs/dbraw/zinc/16/16/60/204161660.db2.gz ZHZGWHUJZLPUTA-VXLYETTFSA-N -1 0 386.433 3.221 50 30 GGEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccncc2)c1 ZINC000005408852 204130725 /nfs/dbraw/zinc/13/07/25/204130725.db2.gz ADMRJTPSSMQVTO-MRXNPFEDSA-N -1 0 393.424 3.330 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000005483894 204134260 /nfs/dbraw/zinc/13/42/60/204134260.db2.gz AYPJFGAVSNAGCI-QGZVFWFLSA-N -1 0 375.359 3.399 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000005483604 204134948 /nfs/dbraw/zinc/13/49/48/204134948.db2.gz AYPJFGAVSNAGCI-KRWDZBQOSA-N -1 0 375.359 3.399 50 30 GGEARM COC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000005558014 204140218 /nfs/dbraw/zinc/14/02/18/204140218.db2.gz QUBUJTFKULIHTQ-FPIDQHAWSA-N -1 0 396.424 3.405 50 30 GGEARM COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000005634433 204144640 /nfs/dbraw/zinc/14/46/40/204144640.db2.gz UVFODMQAKDRRAE-UHFFFAOYSA-N -1 0 392.440 3.048 50 30 GGEARM Oc1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)cc1 ZINC000006505929 204181874 /nfs/dbraw/zinc/18/18/74/204181874.db2.gz GOAHVYUUGLUBPQ-QGMBQPNBSA-N -1 0 383.209 3.420 50 30 GGEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ncccn2)cc1 ZINC000008997034 204296347 /nfs/dbraw/zinc/29/63/47/204296347.db2.gz JNPCZVZZNQCNQO-QGZVFWFLSA-N -1 0 391.383 3.251 50 30 GGEARM CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ncccn2)cc1 ZINC000008997035 204297607 /nfs/dbraw/zinc/29/76/07/204297607.db2.gz JNPCZVZZNQCNQO-KRWDZBQOSA-N -1 0 391.383 3.251 50 30 GGEARM Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(=O)[O-])cc1 ZINC000019792665 204684733 /nfs/dbraw/zinc/68/47/33/204684733.db2.gz KMSZQEXMNVZOPT-KRWDZBQOSA-N -1 0 385.803 3.311 50 30 GGEARM COCc1nn2c(nccc2-c2c([O-])cc(C)oc2=O)c1-c1cccc(Cl)c1 ZINC000067630602 205253146 /nfs/dbraw/zinc/25/31/46/205253146.db2.gz IFUGDCUSYIWRQR-GOSISDBHSA-N -1 0 397.818 3.309 50 30 GGEARM N#Cc1c(N)nc(-c2cc(C(=O)[O-])cs2)cc1-c1cccc(OCCO)c1 ZINC000071753294 205291073 /nfs/dbraw/zinc/29/10/73/205291073.db2.gz ZCFBWKTWUIGEOZ-UHFFFAOYSA-N -1 0 381.413 3.000 50 30 GGEARM COc1cccc(CC[C@H]2CCCN(C(=O)c3cc(C#N)c(=O)[n-]c3C)C2)c1 ZINC000071760111 205292884 /nfs/dbraw/zinc/29/28/84/205292884.db2.gz BYYWFECOEPWMRH-QGZVFWFLSA-N -1 0 379.460 3.461 50 30 GGEARM Cc1[nH]c(-c2cc(-c3cnn(C)c3C3CC3)c(C#N)c(N)n2)c(C)c1C(=O)[O-] ZINC000071763654 205296160 /nfs/dbraw/zinc/29/61/60/205296160.db2.gz OYRXZZJARNTEDJ-UHFFFAOYSA-N -1 0 376.420 3.124 50 30 GGEARM N#CCOc1ccccc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)NC1=O ZINC000006829280 220968866 /nfs/dbraw/zinc/96/88/66/220968866.db2.gz PDAITLPUNVBKSU-WJDWOHSUSA-N -1 0 379.397 3.179 50 30 GGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1 ZINC000000987735 518477930 /nfs/dbraw/zinc/47/79/30/518477930.db2.gz MWXSWXLLMXIDTA-UHFFFAOYSA-N -1 0 378.475 3.391 50 30 GGEARM C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000014009286 519124467 /nfs/dbraw/zinc/12/44/67/519124467.db2.gz JZPFALPIXJHRPT-LICLKQGHSA-N -1 0 382.391 3.322 50 30 GGEARM CC(C)NC(=O)N=S(=O)([O-])c1cnccc1Sc1cccc(Cl)c1 ZINC000000987815 519664642 /nfs/dbraw/zinc/66/46/42/519664642.db2.gz ROSLIHIEXCQRSU-UHFFFAOYSA-N -1 0 385.898 3.487 50 30 GGEARM CC(=O)Nc1cccc(OCC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001079378 519745878 /nfs/dbraw/zinc/74/58/78/519745878.db2.gz PLNFTHXHHLGDFA-UHFFFAOYSA-N -1 0 382.825 3.023 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccco2)s1 ZINC000102744890 519889150 /nfs/dbraw/zinc/88/91/50/519889150.db2.gz BBJCDPWZJVKROL-REQDGWNSSA-N -1 0 385.401 3.474 50 30 GGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccccc2C)O3)CC1 ZINC000020503807 521687959 /nfs/dbraw/zinc/68/79/59/521687959.db2.gz XRHPXKKNKPEQEE-STZFKDTASA-N -1 0 378.472 3.454 50 30 GGEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccccc2O)cc(OC)c1OC ZINC000004273577 521901088 /nfs/dbraw/zinc/90/10/88/521901088.db2.gz REMHLUDVXNDJGN-VXLYETTFSA-N -1 0 386.433 3.221 50 30 GGEARM CN(C)c1cc(=NN=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)nc(N(C)C)[nH]1 ZINC000019853904 522120469 /nfs/dbraw/zinc/12/04/69/522120469.db2.gz JZNDSYQJZQVCFC-CIAFOILYSA-N -1 0 394.435 3.013 50 30 GGEARM CCn1c2ccccc2c2nnc(N=NCc3cccc([N+](=O)[O-])c3[O-])nc21 ZINC000036034643 523277714 /nfs/dbraw/zinc/27/77/14/523277714.db2.gz BHQIKEBHIRZJMP-VXLYETTFSA-N -1 0 377.364 3.059 50 30 GGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1)O2 ZINC000020503748 523719066 /nfs/dbraw/zinc/71/90/66/523719066.db2.gz SJDDMPMTZFPONB-ZHZULCJRSA-N -1 0 383.444 3.103 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000102541813 523789092 /nfs/dbraw/zinc/78/90/92/523789092.db2.gz RNHWRCDFSRXSCJ-WOOAAIBNSA-N -1 0 381.428 3.072 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000102925653 523789105 /nfs/dbraw/zinc/78/91/05/523789105.db2.gz CPWXKBRPARSERY-YDJIHCHBSA-N -1 0 395.455 3.380 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102702682 523789804 /nfs/dbraw/zinc/78/98/04/523789804.db2.gz FVQVJZMNXCEADR-YDJIHCHBSA-N -1 0 395.455 3.380 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1 ZINC000102859992 523789974 /nfs/dbraw/zinc/78/99/74/523789974.db2.gz WMTAUALCBANHTR-GROYHEBESA-N -1 0 387.819 3.114 50 30 GGEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccccc2Cl)O3)CC1 ZINC000022575480 523908706 /nfs/dbraw/zinc/90/87/06/523908706.db2.gz FKXBMIFLIHPHME-UNOMPAQXSA-N -1 0 384.863 3.409 50 30 GGEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccc(Cl)c2)O3)CC1 ZINC000020519438 523909567 /nfs/dbraw/zinc/90/95/67/523909567.db2.gz QXPQGTXIWBPANC-UNOMPAQXSA-N -1 0 384.863 3.409 50 30 GGEARM CCc1ccc2nc3[n-]c(NN=Cc4cc(OC)c(O)c(OC)c4)nnc-3c2c1 ZINC000005031061 524058491 /nfs/dbraw/zinc/05/84/91/524058491.db2.gz UQNJXSCWKPNGHJ-UFFVCSGVSA-N -1 0 392.419 3.237 50 30 GGEARM COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000019904215 524108672 /nfs/dbraw/zinc/10/86/72/524108672.db2.gz SVOJETXYMVHBLE-LJQANCHMSA-N -1 0 395.411 3.057 50 30 GGEARM COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000019904213 524170064 /nfs/dbraw/zinc/17/00/64/524170064.db2.gz SVOJETXYMVHBLE-IBGZPJMESA-N -1 0 395.411 3.057 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102802859 525046539 /nfs/dbraw/zinc/04/65/39/525046539.db2.gz UBDAVIPVRZIDDQ-UYTDBDHRSA-N -1 0 395.327 3.111 50 30 GGEARM Cc1ccc(S(=O)(=O)[N-]c2nc(C)cc(N=NCc3ccccc3)n2)cc1 ZINC000004795155 525619265 /nfs/dbraw/zinc/61/92/65/525619265.db2.gz NSPCITKSZFOZJR-DEDYPNTBSA-N -1 0 381.461 3.340 50 30 GGEARM COc1cccc(C(=O)O/N=C2\C[C@@H]([N-]C(=O)C(F)(F)F)c3ccsc32)c1 ZINC000001390620 525838696 /nfs/dbraw/zinc/83/86/96/525838696.db2.gz AKWPZSQPRJNJRY-IHYLXSPPSA-N -1 0 398.362 3.441 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102864795 525941498 /nfs/dbraw/zinc/94/14/98/525941498.db2.gz XROWCUJENMPITD-GROYHEBESA-N -1 0 385.803 3.155 50 30 GGEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2)s1 ZINC000102571258 526227975 /nfs/dbraw/zinc/22/79/75/526227975.db2.gz CZJRVYFHODWAET-MNWMYKRDSA-N -1 0 399.453 3.479 50 30 GGEARM Oc1ccc(O)c(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)c1 ZINC000022781141 526351947 /nfs/dbraw/zinc/35/19/47/526351947.db2.gz BWFXEOGRQYJUMC-CNHKJKLMSA-N -1 0 399.208 3.126 50 30 GGEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102799176 526953849 /nfs/dbraw/zinc/95/38/49/526953849.db2.gz TYOXNODVSHSVFH-FPUHYBSFSA-N -1 0 381.403 3.426 50 30 GGEARM Cc1nn2c([n-]1)nc(=O)c1c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000017885024 527200929 /nfs/dbraw/zinc/20/09/29/527200929.db2.gz WWZQUBNUIFVZJT-HNNXBMFYSA-N -1 0 375.432 3.339 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000102648850 527584501 /nfs/dbraw/zinc/58/45/01/527584501.db2.gz XDTJXBPHPLNDFZ-GHNGSUTGSA-N -1 0 383.375 3.112 50 30 GGEARM Cc1[n-]n(C(N)=S)c(=O)c1[C@H](c1cccc(Cl)c1Cl)C(C#N)C#N ZINC000095011306 527597087 /nfs/dbraw/zinc/59/70/87/527597087.db2.gz MXKSEOIYHZCNOO-LBPRGKRZSA-N -1 0 380.260 3.091 50 30 GGEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000019925547 527607607 /nfs/dbraw/zinc/60/76/07/527607607.db2.gz DQNIEGBRCGCIBZ-MRXNPFEDSA-N -1 0 389.766 3.142 50 30 GGEARM O=C([O-])C[C@H]1S/C(=N\N=C/C=C\c2ccccc2)N(c2ccc(O)cc2)C1=O ZINC000013402152 527637779 /nfs/dbraw/zinc/63/77/79/527637779.db2.gz UBMDNGZRWUVUFR-RERSGJRDSA-N -1 0 395.440 3.371 50 30 GGEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1 ZINC000004813509 527652405 /nfs/dbraw/zinc/65/24/05/527652405.db2.gz VGPHLZDEWAMPLW-KAMYIIQDSA-N -1 0 380.429 3.086 50 30 GGEARM C=CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCC(=O)[O-])C1=O ZINC000002813965 564190795 /nfs/dbraw/zinc/19/07/95/564190795.db2.gz SGVAWENRQGMMTG-GHXNOFRVSA-N -1 0 398.234 3.135 50 30 GGEARM C=CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CC(=O)[O-])SC1=S ZINC000003107228 564193575 /nfs/dbraw/zinc/19/35/75/564193575.db2.gz VHQVPCITHPUZCD-MFUUIURDSA-N -1 0 390.511 3.455 50 30 GGEARM C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000003259220 564193999 /nfs/dbraw/zinc/19/39/99/564193999.db2.gz DCZCJCYCGMMSLK-UHFFFAOYSA-N -1 0 381.837 3.428 50 30 GGEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000006267770 564222257 /nfs/dbraw/zinc/22/22/57/564222257.db2.gz CQBBTQHSWBHJEQ-UHFFFAOYSA-N -1 0 380.853 3.065 50 30 GGEARM C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000012343671 564267085 /nfs/dbraw/zinc/26/70/85/564267085.db2.gz KNQAQVYARYQIMB-KPKJPENVSA-N -1 0 398.234 3.135 50 30 GGEARM O=C([O-])[C@@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F ZINC000100912129 564914757 /nfs/dbraw/zinc/91/47/57/564914757.db2.gz ZGSFCWCJXUBROX-UWTATZPHSA-N -1 0 375.065 3.003 50 30 GGEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2cc(Cl)ccc2Cl)c1=O ZINC000100512322 564914892 /nfs/dbraw/zinc/91/48/92/564914892.db2.gz AQAHLZBEYFJSFK-KGENOOAVSA-N -1 0 392.271 3.251 50 30 GGEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000000635641 570212407 /nfs/dbraw/zinc/21/24/07/570212407.db2.gz ZXDAHFFWCOJCDN-OAHLLOKOSA-N -1 0 397.412 3.231 50 30 GGEARM Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(=O)[O-])cc1 ZINC000019792666 570219567 /nfs/dbraw/zinc/21/95/67/570219567.db2.gz KMSZQEXMNVZOPT-QGZVFWFLSA-N -1 0 385.803 3.311 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccnc2)s1 ZINC000000799363 570223876 /nfs/dbraw/zinc/22/38/76/570223876.db2.gz DEKNPUBSYPNBBA-AWEZNQCLSA-N -1 0 396.428 3.432 50 30 GGEARM C#CCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c2ccccc21 ZINC000008739186 570224174 /nfs/dbraw/zinc/22/41/74/570224174.db2.gz FGRAYFDBWIZBCW-CPNJWEJPSA-N -1 0 383.407 3.454 50 30 GGEARM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(F)c3)c2C)C(=O)NC1=S ZINC000001178751 570251399 /nfs/dbraw/zinc/25/13/99/570251399.db2.gz OQKKAKYFIANNPS-LICLKQGHSA-N -1 0 383.448 3.046 50 30 GGEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(OC)c1OC(C)=O ZINC000001251349 570259721 /nfs/dbraw/zinc/25/97/21/570259721.db2.gz KNWGYKQWHSVXAE-JAIQZWGSSA-N -1 0 398.444 3.432 50 30 GGEARM O=C([O-])COc1ccccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000001478062 570264223 /nfs/dbraw/zinc/26/42/23/570264223.db2.gz KYEWRHUETZADAF-DJKKODMXSA-N -1 0 388.836 3.233 50 30 GGEARM C[C@@H](CC(=O)OCc1cccc(C#N)c1)CC1=Nc2ccccc2S(=O)(=O)[N-]1 ZINC000575616636 570357202 /nfs/dbraw/zinc/35/72/02/570357202.db2.gz VBRQIIUICDWVSC-CQSZACIVSA-N -1 0 397.456 3.040 50 30 GGEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C(=O)OCC)cc2)c1=O ZINC000100534688 570471819 /nfs/dbraw/zinc/47/18/19/570471819.db2.gz WEXHSJCHXHLDMA-UHFFFAOYSA-N -1 0 392.411 3.322 50 30 GGEARM C=CCOC(=O)[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002572445 570482274 /nfs/dbraw/zinc/48/22/74/570482274.db2.gz ZJMVIWUCCRKNHY-LJQANCHMSA-N -1 0 395.411 3.098 50 30 GGEARM C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002556580 570492560 /nfs/dbraw/zinc/49/25/60/570492560.db2.gz FBNFRRNBFASDKS-IBGZPJMESA-N -1 0 395.411 3.098 50 30 GGEARM COc1cccc(C=Nn2c(=O)c(C)n[n-]c2=S)c1OCc1ccccc1 ZINC000005182321 570496610 /nfs/dbraw/zinc/49/66/10/570496610.db2.gz RNXPPMOIKHGOLA-RGVLZGJSSA-N -1 0 382.445 3.079 50 30 GGEARM COc1ccc(/N=C2\S[C@@H](C(=O)[O-])CC(=O)N2c2ccc(OC)cc2)cc1 ZINC000002727644 570511129 /nfs/dbraw/zinc/51/11/29/570511129.db2.gz ZKHBQYJOJJLWJR-DVSFIDLUSA-N -1 0 386.429 3.315 50 30 GGEARM CCc1cccc(CC)c1NC(=O)[C@H](C)Sc1nc(CC)c(C#N)c(=O)[n-]1 ZINC000005239031 570524342 /nfs/dbraw/zinc/52/43/42/570524342.db2.gz ZLUBMMRFSQQFOU-LBPRGKRZSA-N -1 0 384.505 3.448 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000006813946 570617984 /nfs/dbraw/zinc/61/79/84/570617984.db2.gz WUIXZVHNGYOAEE-KRWDZBQOSA-N -1 0 375.359 3.399 50 30 GGEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000013161712 570749341 /nfs/dbraw/zinc/74/93/41/570749341.db2.gz ATCXQTITLOTIOF-HNNXBMFYSA-N -1 0 381.388 3.460 50 30 GGEARM CCn1c2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3C#N)cc2n(CC)c1=O ZINC000001062158 570749526 /nfs/dbraw/zinc/74/95/26/570749526.db2.gz ABWJGLLMSODQQU-UHFFFAOYSA-N -1 0 398.488 3.132 50 30 GGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000001192730 570792261 /nfs/dbraw/zinc/79/22/61/570792261.db2.gz GASBZWACXWADIK-UHFFFAOYSA-N -1 0 397.796 3.166 50 30 GGEARM O=C([O-])c1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018196306 570808567 /nfs/dbraw/zinc/80/85/67/570808567.db2.gz GCHSJARTISGIFA-UGSOOPFHSA-N -1 0 392.440 3.454 50 30 GGEARM O=C([O-])c1ccccc1[C@H]1C2C(=O)C[C@H](c3cccs3)CC2=Nc2ncnn21 ZINC000018196364 570808595 /nfs/dbraw/zinc/80/85/95/570808595.db2.gz XGTBKDMGDFDMNO-ZMZPIMSZSA-N -1 0 392.440 3.454 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)o1 ZINC000017146802 570928686 /nfs/dbraw/zinc/92/86/86/570928686.db2.gz LOBJFYNPGDUUKX-INIZCTEOSA-N -1 0 379.347 3.300 50 30 GGEARM COc1cccc(C(=O)ON=C2C[C@H]([N-]C(=O)C(F)(F)F)c3ccsc32)c1 ZINC000252427631 570955131 /nfs/dbraw/zinc/95/51/31/570955131.db2.gz AKWPZSQPRJNJRY-LBPRGKRZSA-N -1 0 398.362 3.441 50 30 GGEARM O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)CCc2ccccc2)[C@H](O)C[C@@H]1O ZINC000043772338 570969184 /nfs/dbraw/zinc/96/91/84/570969184.db2.gz HHEYLKRDELKWGI-RKJYIPPQSA-N -1 0 386.488 3.304 50 30 in-vitro GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)o1 ZINC000013161831 570981397 /nfs/dbraw/zinc/98/13/97/570981397.db2.gz LOBJFYNPGDUUKX-MRXNPFEDSA-N -1 0 379.347 3.300 50 30 GGEARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1 ZINC000004687182 571042408 /nfs/dbraw/zinc/04/24/08/571042408.db2.gz ZONHHYQGKZBPHC-NRFANRHFSA-N -1 0 391.467 3.159 50 30 GGEARM NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1 ZINC000001228455 1398302706 /nfs/dbraw/zinc/30/27/06/1398302706.db2.gz LYJSBSSYAASXOI-REZTVBANSA-N -1 0 389.658 3.206 50 30 GGEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1c[nH]c2ccccc12 ZINC000002430627 1398311343 /nfs/dbraw/zinc/31/13/43/1398311343.db2.gz PPMIIBNMPNFXOK-JAIQZWGSSA-N -1 0 376.412 3.322 50 30 GGEARM C=CCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000003043615 1398325975 /nfs/dbraw/zinc/32/59/75/1398325975.db2.gz GWDCXYHWPQWDSG-UHFFFAOYSA-N -1 0 385.876 3.303 50 30 GGEARM COc1ccccc1C1C2=C(CCCC2=O)N(CC(=O)[O-])C2=C1C(=O)CCC2 ZINC000019890666 1399339424 /nfs/dbraw/zinc/33/94/24/1399339424.db2.gz PSJOIMPJXDTNEI-UHFFFAOYSA-N -1 0 381.428 3.193 50 30 GGEARM N#CCCn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c([O-])c2ccccc21 ZINC000170624793 231028068 /nfs/dbraw/zinc/02/80/68/231028068.db2.gz YRIBSXBFUOMKSY-UHFFFAOYSA-N -1 0 395.846 3.247 50 30 GGEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)C1=O ZINC000001063049 209116077 /nfs/dbraw/zinc/11/60/77/209116077.db2.gz NUUKFQABDGDDIR-SFQUDFHCSA-N -1 0 380.375 3.053 50 30 GGEARM C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)NC1=S ZINC000004742218 206227083 /nfs/dbraw/zinc/22/70/83/206227083.db2.gz IQBHCPVZXIZPOO-ATVHPVEESA-N -1 0 396.443 3.217 50 30 GGEARM C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1cccnc1 ZINC000004292298 206227142 /nfs/dbraw/zinc/22/71/42/206227142.db2.gz VEROYPRWQRXVFT-OAHLLOKOSA-N -1 0 396.472 3.004 50 30 GGEARM C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000004292308 206227163 /nfs/dbraw/zinc/22/71/63/206227163.db2.gz JSSYIRAHCHOTMR-OAHLLOKOSA-N -1 0 398.488 3.226 50 30 GGEARM C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)cc1)C(C(=O)OC)=C(C)N2 ZINC000004292273 206227642 /nfs/dbraw/zinc/22/76/42/206227642.db2.gz PFQKTDFHLRJQAB-HNNXBMFYSA-N -1 0 383.473 3.361 50 30 GGEARM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3F)c2C)C(=O)NC1=S ZINC000001174946 206247905 /nfs/dbraw/zinc/24/79/05/206247905.db2.gz WVBCAQQVBDWYGX-RVDMUPIBSA-N -1 0 383.448 3.046 50 30 GGEARM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)C(=O)NC1=S ZINC000001153443 206248540 /nfs/dbraw/zinc/24/85/40/206248540.db2.gz KSOXRBREZHUFRQ-CPNJWEJPSA-N -1 0 392.480 3.387 50 30 GGEARM C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C(=O)NC1=S ZINC000001155302 206248700 /nfs/dbraw/zinc/24/87/00/206248700.db2.gz JCWLTKZYGYAUPW-CPNJWEJPSA-N -1 0 392.480 3.387 50 30 GGEARM C#CCn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000002403506 206249650 /nfs/dbraw/zinc/24/96/50/206249650.db2.gz QEJXIKADAHTSFS-WOJGMQOQSA-N -1 0 387.370 3.284 50 30 GGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(C)cc2)O3)CC1 ZINC000022575499 206298411 /nfs/dbraw/zinc/29/84/11/206298411.db2.gz QKOSUWUCBDBFTG-STZFKDTASA-N -1 0 378.472 3.454 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccnc2)s1 ZINC000000799365 206322857 /nfs/dbraw/zinc/32/28/57/206322857.db2.gz DEKNPUBSYPNBBA-CQSZACIVSA-N -1 0 396.428 3.432 50 30 GGEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1[C@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N ZINC000000848861 206327441 /nfs/dbraw/zinc/32/74/41/206327441.db2.gz WLKNWVQEAWYUDX-VQTJNVASSA-N -1 0 387.399 3.376 50 30 GGEARM O=C1C(=O)N(c2nncs2)[C@@H](c2cccs2)C1=C([O-])c1cccs1 ZINC000001767217 206391607 /nfs/dbraw/zinc/39/16/07/206391607.db2.gz YBZMHMCXAJUIEE-NSHDSACASA-N -1 0 375.456 3.444 50 30 GGEARM CCN(CC)C(=O)c1sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])c(C#N)c1C ZINC000005952360 206634961 /nfs/dbraw/zinc/63/49/61/206634961.db2.gz NYEKCYJXBMZRQG-STQMWFEESA-N -1 0 389.477 3.016 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009009192 206771331 /nfs/dbraw/zinc/77/13/31/206771331.db2.gz SRPOXSMTEGAKDP-AWEZNQCLSA-N -1 0 385.376 3.362 50 30 aggregator GGEARM N#Cc1c(=O)[n-]c(SCc2nc3ccccc3c(=O)[nH]2)nc1-c1ccccc1 ZINC000016808778 207079088 /nfs/dbraw/zinc/07/90/88/207079088.db2.gz RAZRPTFMWSUQPP-UHFFFAOYSA-N -1 0 387.424 3.250 50 30 GGEARM CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1cc(C)on1 ZINC000018033347 207092407 /nfs/dbraw/zinc/09/24/07/207092407.db2.gz VVBCWLLJGBQNOA-AWEZNQCLSA-N -1 0 395.444 3.114 50 30 GGEARM CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1cc(C)on1 ZINC000018167193 207093741 /nfs/dbraw/zinc/09/37/41/207093741.db2.gz VVBCWLLJGBQNOA-CQSZACIVSA-N -1 0 395.444 3.114 50 30 GGEARM CCNC(=O)[C@@H]1CC(=O)N(CC)/C(=N/c2cc(Cl)c([O-])c(Cl)c2)S1 ZINC000018117313 207093939 /nfs/dbraw/zinc/09/39/39/207093939.db2.gz QUHDUMZLWDMDLC-HSHIVQNRSA-N -1 0 390.292 3.177 50 30 GGEARM Cc1nn2c([n-]1)nc(=O)c1c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000018219608 207096012 /nfs/dbraw/zinc/09/60/12/207096012.db2.gz OFSWFDMDKALHPO-OAHLLOKOSA-N -1 0 393.422 3.066 50 30 GGEARM Cc1c(C(=O)N2CCC(c3nc4cc(F)ccc4[nH]3)CC2)c[n-]c(=O)c1C#N ZINC000072420927 208020380 /nfs/dbraw/zinc/02/03/80/208020380.db2.gz SDRFVPSPOGDTFG-UHFFFAOYSA-N -1 0 379.395 3.003 50 30 GGEARM Cc1c([C@@H](C)NC(=O)c2cc(C#N)c(=O)[n-]c2C)cnn1-c1ccccc1C ZINC000091656697 208128829 /nfs/dbraw/zinc/12/88/29/208128829.db2.gz IEIIFOJDOUYCKP-CQSZACIVSA-N -1 0 375.432 3.261 50 30 GGEARM N#CCSc1n[n-]c2nc3c(c(=O)n21)C1(CCCCC1)Cc1ccccc1-3 ZINC000101034790 208386081 /nfs/dbraw/zinc/38/60/81/208386081.db2.gz KHZIRJDZSZTMPI-UHFFFAOYSA-N -1 0 377.473 3.458 50 30 biogenic GGEARM CC1=C(C(=O)OC(C)C)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000100505800 208376186 /nfs/dbraw/zinc/37/61/86/208376186.db2.gz KZCRLAWZRAOFRH-SFHVURJKSA-N -1 0 386.404 3.220 50 30 GGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)N(c2ccc(O)cc2)C1=O ZINC000009137342 221071672 /nfs/dbraw/zinc/07/16/72/221071672.db2.gz UBMDNGZRWUVUFR-YXXLIMOHSA-N -1 0 395.440 3.371 50 30 GGEARM COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000100334949 533268636 /nfs/dbraw/zinc/26/86/36/533268636.db2.gz MKOCHHZBQPEFGS-QGZVFWFLSA-N -1 0 386.404 3.077 50 30 GGEARM C#CCOc1c(Cl)cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc1OC ZINC000006008239 518315210 /nfs/dbraw/zinc/31/52/10/518315210.db2.gz YMNZXFDFQYBFAS-MDWZMJQESA-N -1 0 379.825 3.005 50 30 GGEARM C=CCOc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000032099421 519013123 /nfs/dbraw/zinc/01/31/23/519013123.db2.gz PAXIWURLARLLNU-PDGQHHTCSA-N -1 0 378.428 3.338 50 30 GGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(OC)c1O ZINC000015723172 519124013 /nfs/dbraw/zinc/12/40/13/519124013.db2.gz RICGIMCCIGFNBM-BOPFTXTBSA-N -1 0 392.411 3.104 50 30 GGEARM CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1C(=O)[O-] ZINC000019831710 520932737 /nfs/dbraw/zinc/93/27/37/520932737.db2.gz GRYHBAKFKJIJRE-UHFFFAOYSA-N -1 0 381.428 3.485 50 30 GGEARM CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCN(C)CC2)C1=O ZINC000022468195 521447274 /nfs/dbraw/zinc/44/72/74/521447274.db2.gz ROSFESWROACWHK-STZFKDTASA-N -1 0 394.471 3.155 50 30 GGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(OC)cc2)O3)CC1 ZINC000022575543 521686605 /nfs/dbraw/zinc/68/66/05/521686605.db2.gz YVOIRAHRDZNMPJ-STZFKDTASA-N -1 0 394.471 3.155 50 30 GGEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1 ZINC000006007002 523171840 /nfs/dbraw/zinc/17/18/40/523171840.db2.gz VXGDFJMOLOJFPU-VXLYETTFSA-N -1 0 386.433 3.221 50 30 GGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccncc2)cc1 ZINC000102860692 523377301 /nfs/dbraw/zinc/37/73/01/523377301.db2.gz ZKNYGMNLZYXFEC-GHNGSUTGSA-N -1 0 391.383 3.013 50 30 GGEARM COc1ccc(CN=Nc2cc(C)nc([N-]S(=O)(=O)c3ccccc3)n2)cc1 ZINC000004795135 523443441 /nfs/dbraw/zinc/44/34/41/523443441.db2.gz WPPDEJRWGGGVLP-DEDYPNTBSA-N -1 0 397.460 3.040 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000102873293 523789657 /nfs/dbraw/zinc/78/96/57/523789657.db2.gz OGYUZKJPVRJKAY-WOOAAIBNSA-N -1 0 399.418 3.211 50 30 GGEARM COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])c1 ZINC000013130952 524171531 /nfs/dbraw/zinc/17/15/31/524171531.db2.gz CVFWGLVFYBQQDH-IBGZPJMESA-N -1 0 395.411 3.138 50 30 GGEARM COc1ccccc1[C@H]1C(=C([O-])c2ccco2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102721375 524803579 /nfs/dbraw/zinc/80/35/79/524803579.db2.gz IPAIFWLWBNFNBA-HVESIFNPSA-N -1 0 380.356 3.211 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(O)c2)no1 ZINC000102872918 525045759 /nfs/dbraw/zinc/04/57/59/525045759.db2.gz OWIHCQUVLHUMIL-GROYHEBESA-N -1 0 380.356 3.216 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(O)c2)no1 ZINC000102872916 525047598 /nfs/dbraw/zinc/04/75/98/525047598.db2.gz OWIHCQUVLHUMIL-HVESIFNPSA-N -1 0 380.356 3.216 50 30 GGEARM Cc1ccccc1CSc1nc(N=NCc2cc([N+](=O)[O-])ccc2[O-])n[nH]1 ZINC000036611001 525187200 /nfs/dbraw/zinc/18/72/00/525187200.db2.gz UNLVUUSFRGPDBS-GIJQJNRQSA-N -1 0 384.421 3.465 50 30 GGEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102716020 525214674 /nfs/dbraw/zinc/21/46/74/525214674.db2.gz UWRMAWYQAMJXDX-DPEHCCBOSA-N -1 0 397.412 3.074 50 30 GGEARM Cc1cc([O-])c(CN2C[C@H](C)O[C@@H](C)C2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000094993338 525320905 /nfs/dbraw/zinc/32/09/05/525320905.db2.gz JHOVDKNRNMUVIR-BWBKDGHCSA-N -1 0 380.444 3.321 50 30 GGEARM Cc1ccc(S(=O)(=O)[N-]c2nc(C)cc(N=NCc3ccc(O)cc3)n2)cc1 ZINC000004548679 525617453 /nfs/dbraw/zinc/61/74/53/525617453.db2.gz UEKOJIRGMNYPMZ-UDWIEESQSA-N -1 0 397.460 3.046 50 30 GGEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccc(OC)c(OC)c2)c1O ZINC000001475961 525775746 /nfs/dbraw/zinc/77/57/46/525775746.db2.gz CPGVBFDSFDYNRB-VXLYETTFSA-N -1 0 386.433 3.221 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)[O-])[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102864793 525941660 /nfs/dbraw/zinc/94/16/60/525941660.db2.gz XROWCUJENMPITD-HVESIFNPSA-N -1 0 385.803 3.155 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)o1 ZINC000102932943 525945725 /nfs/dbraw/zinc/94/57/25/525945725.db2.gz FRWDHRYRKNJROI-HVESIFNPSA-N -1 0 375.384 3.313 50 30 GGEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@@H]2c2cccc(F)c2)cc1 ZINC000019904236 526022305 /nfs/dbraw/zinc/02/23/05/526022305.db2.gz GLYPRRKFJYFDNZ-GOSISDBHSA-N -1 0 383.375 3.187 50 30 GGEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccc(C)cc2)cc1 ZINC000019904209 526022383 /nfs/dbraw/zinc/02/23/83/526022383.db2.gz BHJNMYCQSOGRCY-LJQANCHMSA-N -1 0 379.412 3.356 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccccc1 ZINC000017206042 526270655 /nfs/dbraw/zinc/27/06/55/526270655.db2.gz BUZFOHOWVMKMOJ-QGZVFWFLSA-N -1 0 375.359 3.399 50 30 GGEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccncc3)cc2)c1C ZINC000100608115 526640443 /nfs/dbraw/zinc/64/04/43/526640443.db2.gz KGCFJXZHRBCKRK-XFXZXTDPSA-N -1 0 398.444 3.296 50 30 GGEARM O=C1C(=O)N(c2nncs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1cccs1 ZINC000102803319 526956225 /nfs/dbraw/zinc/95/62/25/526956225.db2.gz FPFDUJBVDMFXKF-MNWMYKRDSA-N -1 0 387.417 3.365 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1 ZINC000102727056 526957132 /nfs/dbraw/zinc/95/71/32/526957132.db2.gz QMLHIWZYLNLSKF-DPEHCCBOSA-N -1 0 381.775 3.349 50 30 GGEARM Cn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCOCC3)C2=O)c2ccccc21 ZINC000020648888 527144818 /nfs/dbraw/zinc/14/48/18/527144818.db2.gz ZGKLGHJVYWODEQ-CIAFOILYSA-N -1 0 390.439 3.332 50 30 GGEARM O=[N+]([O-])c1cc(Br)cc(C=NN=c2[nH]c3ccccc3[nH]2)c1[O-] ZINC000038170688 527328361 /nfs/dbraw/zinc/32/83/61/527328361.db2.gz SWGJLDYIAXIWHU-FRKPEAEDSA-N -1 0 376.170 3.385 50 30 GGEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000019925526 527608131 /nfs/dbraw/zinc/60/81/31/527608131.db2.gz XJKSHQQCHUKJRI-MRXNPFEDSA-N -1 0 389.766 3.142 50 30 GGEARM Oc1ccccc1C=NNc1nnc2c3cc(Br)ccc3nc-2[n-]1 ZINC000004737286 564206175 /nfs/dbraw/zinc/20/61/75/564206175.db2.gz NXEDWGDMHHIWLH-QGMBQPNBSA-N -1 0 383.209 3.420 50 30 GGEARM CCc1nc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)[n-]c(=O)c1C#N ZINC000005239026 564214476 /nfs/dbraw/zinc/21/44/76/564214476.db2.gz YNTSGHYJJJJVAB-JTQLQIEISA-N -1 0 376.869 3.285 50 30 GGEARM CCc1nc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[n-]c(=O)c1C#N ZINC000005239024 564214737 /nfs/dbraw/zinc/21/47/37/564214737.db2.gz OAGSVPOHBPNWEA-JTQLQIEISA-N -1 0 376.869 3.285 50 30 GGEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000001450315 570226042 /nfs/dbraw/zinc/22/60/42/570226042.db2.gz JDDQDKAMGZNOKR-QGZVFWFLSA-N -1 0 380.356 3.368 50 30 GGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccncc2)cc1 ZINC000006275835 570240076 /nfs/dbraw/zinc/24/00/76/570240076.db2.gz JGKKDCUBOCWJET-GOSISDBHSA-N -1 0 391.383 3.170 50 30 GGEARM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)cc1 ZINC000020572851 570268560 /nfs/dbraw/zinc/26/85/60/570268560.db2.gz IDPGZJNGTDRYQN-MOSHPQCFSA-N -1 0 394.471 3.073 50 30 GGEARM COc1cc(O)ccc1-c1cc(-c2[nH]c(C)c(C(=O)[O-])c2C)nc(N)c1C#N ZINC000071749427 570282664 /nfs/dbraw/zinc/28/26/64/570282664.db2.gz SZPBHWVNAOSUIQ-UHFFFAOYSA-N -1 0 378.388 3.227 50 30 GGEARM COc1cccc(CC[C@@H]2CCCN(C(=O)c3cc(C#N)c(=O)[n-]c3C)C2)c1 ZINC000071760112 570283065 /nfs/dbraw/zinc/28/30/65/570283065.db2.gz BYYWFECOEPWMRH-KRWDZBQOSA-N -1 0 379.460 3.461 50 30 GGEARM COc1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1O[C@@H](C)C(=O)[O-] ZINC000071760101 570283120 /nfs/dbraw/zinc/28/31/20/570283120.db2.gz LLGYXHIQZVMYEO-NSHDSACASA-N -1 0 379.372 3.323 50 30 GGEARM Cc1c(-c2ccc(O)cc2)nc(N)c(C#N)c1-c1ccccc1OCC(=O)[O-] ZINC000072153849 570312487 /nfs/dbraw/zinc/31/24/87/570312487.db2.gz JTBSKSSVJWHGGV-UHFFFAOYSA-N -1 0 375.384 3.347 50 30 GGEARM C=C(C)COc1ccc([C@H](CC(=O)OC)c2c([O-])n3ccccc3nc2=O)cc1 ZINC000205949563 570328148 /nfs/dbraw/zinc/32/81/48/570328148.db2.gz CROFTXNPTCXKAN-KRWDZBQOSA-N -1 0 394.427 3.050 50 30 GGEARM COc1cc2[n-]c(=S)n(N=Cc3ccc(N(C)C)cc3)c(=O)c2cc1OC ZINC000004741240 570400927 /nfs/dbraw/zinc/40/09/27/570400927.db2.gz OYGHIIIBYAASHG-RGVLZGJSSA-N -1 0 384.461 3.024 50 30 GGEARM COc1ccc(/N=C2\S[C@H](C(=O)[O-])CC(=O)N2c2ccc(OC)cc2)cc1 ZINC000002727642 570511248 /nfs/dbraw/zinc/51/12/48/570511248.db2.gz ZKHBQYJOJJLWJR-JVMRMLDLSA-N -1 0 386.429 3.315 50 30 GGEARM CCc1nc(S[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)[n-]c(=O)c1C#N ZINC000005239036 570523130 /nfs/dbraw/zinc/52/31/30/570523130.db2.gz CNYUDFKMHOKCPB-VIFPVBQESA-N -1 0 396.394 3.342 50 30 GGEARM CCc1cccc(CC)c1NC(=O)[C@@H](C)Sc1nc(CC)c(C#N)c(=O)[n-]1 ZINC000005239030 570524406 /nfs/dbraw/zinc/52/44/06/570524406.db2.gz ZLUBMMRFSQQFOU-GFCCVEGCSA-N -1 0 384.505 3.448 50 30 GGEARM Cc1ccc(-c2nc(SCC(=O)OCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000005238333 570524427 /nfs/dbraw/zinc/52/44/27/570524427.db2.gz UKDDBEZMSIBSTF-UHFFFAOYSA-N -1 0 391.452 3.453 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)o1 ZINC000008772190 570541010 /nfs/dbraw/zinc/54/10/10/570541010.db2.gz DGPPKNWMXJJLCB-QGZVFWFLSA-N -1 0 375.384 3.469 50 30 GGEARM CCOc1cc(/C=N/n2cnnc2SCc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000036075369 570560032 /nfs/dbraw/zinc/56/00/32/570560032.db2.gz CKNUFLHRUSFLMV-KEBDBYFISA-N -1 0 399.432 3.465 50 30 GGEARM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccncc2)c1 ZINC000005408837 570585769 /nfs/dbraw/zinc/58/57/69/570585769.db2.gz ADMRJTPSSMQVTO-INIZCTEOSA-N -1 0 393.424 3.330 50 30 GGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000019369849 570596533 /nfs/dbraw/zinc/59/65/33/570596533.db2.gz QTBNVUYILADORA-KRWDZBQOSA-N -1 0 385.803 3.393 50 30 GGEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccccc3)C1=O)CCCC2 ZINC000004471750 570798252 /nfs/dbraw/zinc/79/82/52/570798252.db2.gz GIGVWRKFFJCTPF-RVDMUPIBSA-N -1 0 392.440 3.077 50 30 GGEARM C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccccc1 ZINC000005881198 570801083 /nfs/dbraw/zinc/80/10/83/570801083.db2.gz SFSTVFJHDYZERZ-CYBMUJFWSA-N -1 0 376.441 3.428 50 30 GGEARM CC(=O)N1CCN(c2ccc(/N=C/c3cc(C)cc([N+](=O)[O-])c3[O-])cc2)CC1 ZINC000004663360 570812006 /nfs/dbraw/zinc/81/20/06/570812006.db2.gz GUKWJSICYVSAEZ-FYJGNVAPSA-N -1 0 382.420 3.028 50 30 GGEARM Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1 ZINC000004503831 570817464 /nfs/dbraw/zinc/81/74/64/570817464.db2.gz YVMZTJGIFZDYBG-UDWIEESQSA-N -1 0 384.413 3.266 50 30 GGEARM COc1ccc(/N=C2\S[C@@H](C(=O)[O-])CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000015276662 570886539 /nfs/dbraw/zinc/88/65/39/570886539.db2.gz JOXVGGYOQNXJSI-BSBNDGSWSA-N -1 0 388.420 3.441 50 30 GGEARM N#Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000004741545 570954584 /nfs/dbraw/zinc/95/45/84/570954584.db2.gz CKFMBRQYFSTDGZ-UHFFFAOYSA-N -1 0 387.424 3.323 50 30 GGEARM COc1cccc(C(=O)ON=C2C[C@@H]([N-]C(=O)C(F)(F)F)c3ccsc32)c1 ZINC000252427630 570955284 /nfs/dbraw/zinc/95/52/84/570955284.db2.gz AKWPZSQPRJNJRY-GFCCVEGCSA-N -1 0 398.362 3.441 50 30 GGEARM CCOC(=O)c1ccc(CSc2nc(-c3ccco3)c(C#N)c(=O)[n-]2)cc1 ZINC000033325297 570979355 /nfs/dbraw/zinc/97/93/55/570979355.db2.gz JNTVNRLJLTVICK-UHFFFAOYSA-N -1 0 381.413 3.371 50 30 GGEARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000003984723 1398376126 /nfs/dbraw/zinc/37/61/26/1398376126.db2.gz ZKNQSBBALRSDBQ-INIZCTEOSA-N -1 0 394.814 3.283 50 30 GGEARM CC(C)(C)c1nnc(NN=Cc2ccc(OCc3ccccc3)cc2)[n-]c1=O ZINC000004136563 1398381626 /nfs/dbraw/zinc/38/16/26/1398381626.db2.gz MVTBZJJWECNJCV-LPYMAVHISA-N -1 0 377.448 3.487 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccncc3)[C@H]2c2ccccc2)s1 ZINC000008416805 1398830583 /nfs/dbraw/zinc/83/05/83/1398830583.db2.gz CGTWORCMFNAHAY-OAHLLOKOSA-N -1 0 378.413 3.024 50 30 GGEARM C=CCn1c(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2[n-]c1=S ZINC000010274368 1398884009 /nfs/dbraw/zinc/88/40/09/1398884009.db2.gz JWDAIHFCRBRIEU-UHFFFAOYSA-N -1 0 377.469 3.444 50 30 GGEARM COc1ccccc1/C=C1\Oc2c(c(C)cc([O-])c2CN2CCN(C)CC2)C1=O ZINC000020573436 1399349664 /nfs/dbraw/zinc/34/96/64/1399349664.db2.gz VVMIVJXOZJEVKD-MOSHPQCFSA-N -1 0 394.471 3.073 50 30 GGEARM C=C(C)COc1ccc([C@H](CC(=O)OC)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000096115480 1410323789 /nfs/dbraw/zinc/32/37/89/1410323789.db2.gz JUKOHEORAVHSDK-KRWDZBQOSA-N -1 0 394.427 3.050 50 30 biogenic GGEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1cccc(Oc3ccc(F)cc3)c1)C2 ZINC000225682235 1433367734 /nfs/dbraw/zinc/36/77/34/1433367734.db2.gz OOOMUMUIBUISJP-UHFFFAOYSA-N -1 0 389.386 3.376 50 30 GGEARM O=C([O-])c1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018196303 210216687 /nfs/dbraw/zinc/21/66/87/210216687.db2.gz GCHSJARTISGIFA-ACJLOTCBSA-N -1 0 392.440 3.454 50 30 GGEARM O=C([O-])c1ccccc1[C@@H]1C2C(=O)C[C@@H](c3cccs3)CC2=Nc2ncnn21 ZINC000018196366 210216695 /nfs/dbraw/zinc/21/66/95/210216695.db2.gz XGTBKDMGDFDMNO-BBATYDOGSA-N -1 0 392.440 3.454 50 30 GGEARM Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ncc[nH]1)C1=C(CCCC1=O)N2 ZINC000018199200 210216345 /nfs/dbraw/zinc/21/63/45/210216345.db2.gz FPINKJKVZDIUQA-SFHVURJKSA-N -1 0 389.415 3.167 50 30 GGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000018152342 210214326 /nfs/dbraw/zinc/21/43/26/210214326.db2.gz VNMZMDMSIXNZSM-OEAKJJBVSA-N -1 0 387.443 3.022 50 30 GGEARM C=CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N/c1nnc(C)s1 ZINC000016770002 210197231 /nfs/dbraw/zinc/19/72/31/210197231.db2.gz ZVRLJEDGWNWBET-OEMZLLKESA-N -1 0 386.458 3.335 50 30 GGEARM CCCCCCCCc1ccc(CC[C@]([NH3+])(CO)COP(=O)([O-])[O-])cc1 ZINC000014163159 210106240 /nfs/dbraw/zinc/10/62/40/210106240.db2.gz LRFKWQGGENFBFO-IBGZPJMESA-N -1 0 387.457 3.321 50 30 in-vitro GGEARM CCCCCCCCc1ccc(CC[C@@]([NH3+])(CO)COP(=O)([O-])[O-])cc1 ZINC000014163155 210105605 /nfs/dbraw/zinc/10/56/05/210105605.db2.gz LRFKWQGGENFBFO-LJQANCHMSA-N -1 0 387.457 3.321 50 30 in-vitro GGEARM O=C([O-])[C@@]1(c2ccccc2)CCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000004752000 209523048 /nfs/dbraw/zinc/52/30/48/209523048.db2.gz CTMVPQXTZDHTSF-UZNZLNSGSA-N -1 0 384.348 3.477 50 30 GGEARM N#Cc1c2c(sc1[N-][C@]1(C(F)(F)F)N=C3SCCN3C1=O)CCCC2 ZINC000002492573 209366735 /nfs/dbraw/zinc/36/67/35/209366735.db2.gz LFSXPZZQGMSXQB-AWEZNQCLSA-N -1 0 386.424 3.114 50 30 GGEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000002375111 209359654 /nfs/dbraw/zinc/35/96/54/209359654.db2.gz NVTOVLYVEMZUDQ-UHFFFAOYSA-N -1 0 392.418 3.228 50 30 GGEARM N#CCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002355582 209358382 /nfs/dbraw/zinc/35/83/82/209358382.db2.gz IWAXQMUCRXVECD-GZTJUZNOSA-N -1 0 388.358 3.175 50 30 GGEARM N#C[C@@H](c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[n-]c2=O)cc1Cl ZINC000001847308 209341795 /nfs/dbraw/zinc/34/17/95/209341795.db2.gz XQKYUBTUOHHNDV-LBPRGKRZSA-N -1 0 391.189 3.022 50 30 investigational GGEARM O=C1C(=O)N(c2nncs2)[C@H](c2cccs2)C1=C([O-])c1cccs1 ZINC000001767224 209338885 /nfs/dbraw/zinc/33/88/85/209338885.db2.gz YBZMHMCXAJUIEE-LLVKDONJSA-N -1 0 375.456 3.444 50 30 GGEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(OC)c1OC(C)=O ZINC000001251350 209317545 /nfs/dbraw/zinc/31/75/45/209317545.db2.gz KNWGYKQWHSVXAE-RGVLZGJSSA-N -1 0 398.444 3.432 50 30 GGEARM Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000000970875 209285386 /nfs/dbraw/zinc/28/53/86/209285386.db2.gz YJYAAIIXHRYTHZ-UHFFFAOYSA-N -1 0 394.456 3.496 50 30 GGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(C)o1)O2 ZINC000002350878 209229443 /nfs/dbraw/zinc/22/94/43/209229443.db2.gz DPVMFSSQCHEBLZ-UNOMPAQXSA-N -1 0 387.432 3.005 50 30 GGEARM COc1ccc(C(=O)C=C(NNc2nc(C(=O)[O-])cs2)C(F)(F)F)cc1 ZINC000004478102 212064858 /nfs/dbraw/zinc/06/48/58/212064858.db2.gz PDLVKJPLWLSODF-NDENLUEZSA-N -1 0 387.339 3.453 50 30 GGEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000002919279 211882683 /nfs/dbraw/zinc/88/26/83/211882683.db2.gz AXTCPTPIRYXMQS-LFIBNONCSA-N -1 0 396.374 3.066 50 30 GGEARM C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000004690769 209138117 /nfs/dbraw/zinc/13/81/17/209138117.db2.gz PEGPPFAQZORFAK-LDADJPATSA-N -1 0 378.384 3.043 50 30 GGEARM Cc1cc(-n2ncc(C#N)c2[N-]S(=O)(=O)c2cccs2)nc2ccccc12 ZINC000012239994 211680753 /nfs/dbraw/zinc/68/07/53/211680753.db2.gz CHOLBCSTUSKVPD-UHFFFAOYSA-N -1 0 395.469 3.463 50 30 GGEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2nnc(CC(C)C)s2)c1=O ZINC000100512708 211604790 /nfs/dbraw/zinc/60/47/90/211604790.db2.gz IWCDMVLJAKMMSC-UHFFFAOYSA-N -1 0 384.461 3.195 50 30 GGEARM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1O ZINC000100927270 211394213 /nfs/dbraw/zinc/39/42/13/211394213.db2.gz CHIHATNXYWKDAM-ZDWRFWLISA-N -1 0 384.413 3.333 50 30 GGEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(I)cc1 ZINC000100626973 211389247 /nfs/dbraw/zinc/38/92/47/211389247.db2.gz IEQYMMPQZUOVJE-LCYFTJDESA-N -1 0 391.164 3.389 50 30 GGEARM CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000100505803 211387364 /nfs/dbraw/zinc/38/73/64/211387364.db2.gz KZCRLAWZRAOFRH-GOSISDBHSA-N -1 0 386.404 3.220 50 30 GGEARM Cc1cc(-c2cc(-c3ccc(OCC(=O)[O-])cc3)nc(N)c2C#N)ccc1O ZINC000071760937 211058581 /nfs/dbraw/zinc/05/85/81/211058581.db2.gz AGCVMXYNTZIYKO-UHFFFAOYSA-N -1 0 375.384 3.347 50 30 GGEARM COCc1nn2c(nccc2-c2c([O-])cc(C)oc2=O)c1-c1cccc(Cl)c1 ZINC000067630599 211012198 /nfs/dbraw/zinc/01/21/98/211012198.db2.gz IFUGDCUSYIWRQR-SFHVURJKSA-N -1 0 397.818 3.309 50 30 GGEARM C#Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)[O-])cc4)cc3C2=O)c1 ZINC000003150491 211000861 /nfs/dbraw/zinc/00/08/61/211000861.db2.gz RBNRNDUVGHTTHM-UHFFFAOYSA-N -1 0 395.370 3.398 50 30 GGEARM COc1ccccc1/C=C/C=C1\Oc2c(ccc([O-])c2CN2CCOCC2)C1=O ZINC000020533399 533947780 /nfs/dbraw/zinc/94/77/80/533947780.db2.gz JOHMRUSBMIUKNW-VIOMMJHYSA-N -1 0 393.439 3.405 50 30 GGEARM C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000013426470 518320983 /nfs/dbraw/zinc/32/09/83/518320983.db2.gz VJFMKDCRKPOJAY-PDGQHHTCSA-N -1 0 390.395 3.212 50 30 GGEARM C=CCNC(=S)N=NCc1cc(Br)c([O-])c(Br)c1 ZINC000012363490 518822004 /nfs/dbraw/zinc/82/20/04/518822004.db2.gz ZONGLHLNLSZLHG-UUASQNMZSA-N -1 0 393.104 3.313 50 30 GGEARM C=CCOc1c(Cl)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OCC ZINC000013847653 519004050 /nfs/dbraw/zinc/00/40/50/519004050.db2.gz ZBUDMRJWKMYGHJ-WAYWQWQTSA-N -1 0 393.783 3.171 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccnc2)s1 ZINC000102743923 519889277 /nfs/dbraw/zinc/88/92/77/519889277.db2.gz HWYLGPZXGOEDOO-SXWSKBOKSA-N -1 0 396.428 3.276 50 30 GGEARM CCCOc1ccc(OCCSc2nc3ccccc3n2CC(=O)[O-])cc1 ZINC000006361539 520408471 /nfs/dbraw/zinc/40/84/71/520408471.db2.gz ZGNHBLCHUMDTAZ-UHFFFAOYSA-O -1 0 387.481 3.500 50 30 GGEARM CCOc1ccc(/C=N/n2c([O-])nc3c4cc(C)ccc4[nH]c3c2=O)cc1OC ZINC000017045919 520857458 /nfs/dbraw/zinc/85/74/58/520857458.db2.gz RETQDFKDYORXTJ-SSDVNMTOSA-N -1 0 392.415 3.181 50 30 GGEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(CO)c1 ZINC000100005523 520899422 /nfs/dbraw/zinc/89/94/22/520899422.db2.gz FHSHGSQZJRKTHG-PTGBLXJZSA-N -1 0 391.456 3.493 50 30 GGEARM CCOC(=O)c1c(C)oc2c1C(=CNCCCC(=O)[O-])C(=O)c1ccccc1-2 ZINC000100859168 521400419 /nfs/dbraw/zinc/40/04/19/521400419.db2.gz FSUWXUJZSBKXAY-PTNGSMBKSA-N -1 0 383.400 3.423 50 30 GGEARM COc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)ccc1OCC(=O)[O-] ZINC000004655866 521969575 /nfs/dbraw/zinc/96/95/75/521969575.db2.gz URLASOHMRNOFRQ-YBEGLDIGSA-N -1 0 384.413 3.050 50 30 GGEARM COc1ccc(-c2csc([N-]N=C3C(=O)Nc4ccccc43)n2)cc1OC ZINC000018283553 523158412 /nfs/dbraw/zinc/15/84/12/523158412.db2.gz CHIQTNRUOKIXDG-UHFFFAOYSA-N -1 0 380.429 3.018 50 30 GGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000102716739 523376852 /nfs/dbraw/zinc/37/68/52/523376852.db2.gz FBNQRXBTTVJODG-SELCWUDQSA-N -1 0 391.383 3.013 50 30 GGEARM COc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cc(OC)ncn3)cc2)cc1 ZINC000001434044 523455348 /nfs/dbraw/zinc/45/53/48/523455348.db2.gz QZERKNAJLSOXFL-UDWIEESQSA-N -1 0 398.444 3.045 50 30 GGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cccc(C)c1)O2 ZINC000033370498 523717808 /nfs/dbraw/zinc/71/78/08/523717808.db2.gz XIKSXCBBLSUCMM-KGENOOAVSA-N -1 0 397.471 3.412 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1 ZINC000102859996 523789310 /nfs/dbraw/zinc/78/93/10/523789310.db2.gz WMTAUALCBANHTR-HVESIFNPSA-N -1 0 387.819 3.114 50 30 GGEARM CCc1ccc2c(c1)C(=N[N-]c1nc(-c3ccc([N+](=O)[O-])cc3)cs1)C(=O)N2 ZINC000013857157 524058891 /nfs/dbraw/zinc/05/88/91/524058891.db2.gz DPFFSMUSCGYUPF-UHFFFAOYSA-N -1 0 393.428 3.471 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(N(C)C)cc2)no1 ZINC000102896390 525045801 /nfs/dbraw/zinc/04/58/01/525045801.db2.gz NMFNIZFYIGFTCB-GHNGSUTGSA-N -1 0 393.399 3.268 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(O)cc2)no1 ZINC000102532825 525046658 /nfs/dbraw/zinc/04/66/58/525046658.db2.gz TZWMIZQSYWMOEB-HVESIFNPSA-N -1 0 380.356 3.216 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccnc2)no1 ZINC000102511436 525047043 /nfs/dbraw/zinc/04/70/43/525047043.db2.gz INKDOQNXWVGHNU-GROYHEBESA-N -1 0 379.347 3.143 50 30 GGEARM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000019788904 525389017 /nfs/dbraw/zinc/38/90/17/525389017.db2.gz PASUONHXMSCAPM-IBGZPJMESA-N -1 0 395.411 3.138 50 30 GGEARM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3COC[C@H]3C)C2=O)c1OC ZINC000032501349 525769046 /nfs/dbraw/zinc/76/90/46/525769046.db2.gz FGLMBVKWLNZUBS-JFPGXGMNSA-N -1 0 397.427 3.204 50 30 biogenic GGEARM COc1cccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)c1O ZINC000100007683 525775970 /nfs/dbraw/zinc/77/59/70/525775970.db2.gz ALNUPNKXHYMYMP-YBFXNURJSA-N -1 0 387.417 3.249 50 30 GGEARM C[C@H](Oc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1)C(=O)[O-] ZINC000012363889 525925678 /nfs/dbraw/zinc/92/56/78/525925678.db2.gz IXRQBLBZXCUSNC-HADWXUJASA-N -1 0 398.440 3.004 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1 ZINC000102873485 525942794 /nfs/dbraw/zinc/94/27/94/525942794.db2.gz ZBGYKPOXXSKRKH-LFVOPCPISA-N -1 0 397.402 3.421 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccccc2F)cc1 ZINC000102539950 525943174 /nfs/dbraw/zinc/94/31/74/525943174.db2.gz IEQVTOSTDKLUOX-LFVOPCPISA-N -1 0 397.402 3.421 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccccc2F)cc1 ZINC000102539942 525943289 /nfs/dbraw/zinc/94/32/89/525943289.db2.gz IEQVTOSTDKLUOX-WOOAAIBNSA-N -1 0 397.402 3.421 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccccc2F)cc1 ZINC000019904232 526021589 /nfs/dbraw/zinc/02/15/89/526021589.db2.gz NTIDWGLOWFXHML-GOSISDBHSA-N -1 0 383.375 3.187 50 30 GGEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccc(F)cc2)cc1 ZINC000019904230 526022725 /nfs/dbraw/zinc/02/27/25/526022725.db2.gz OJAYNXZTRFOAJT-SFHVURJKSA-N -1 0 383.375 3.187 50 30 GGEARM CSc1nc(C)nc(N=CC(C(=O)C(F)(F)F)=C([O-])c2cccs2)n1 ZINC000100381341 526213233 /nfs/dbraw/zinc/21/32/33/526213233.db2.gz XCZVALBXVNFVAX-VURMDHGXSA-N -1 0 388.396 3.274 50 30 GGEARM O=C([O-])[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/CCc2ccccc2)S1 ZINC000012376232 526317179 /nfs/dbraw/zinc/31/71/79/526317179.db2.gz OLWQKWUWRUWJHI-UGNPLGLKSA-N -1 0 382.485 3.247 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccn2)s1 ZINC000013720120 526354317 /nfs/dbraw/zinc/35/43/17/526354317.db2.gz HWJXBQWUZDBXEY-CYBMUJFWSA-N -1 0 384.442 3.086 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccnc2)s1 ZINC000013692642 526354873 /nfs/dbraw/zinc/35/48/73/526354873.db2.gz DDIAOLUNWUOLAW-CYBMUJFWSA-N -1 0 384.442 3.086 50 30 GGEARM Cc1n[n-]c(=S)n(N=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1=O ZINC000018192500 526480912 /nfs/dbraw/zinc/48/09/12/526480912.db2.gz ZZBNHRZMKPVJQN-REZTVBANSA-N -1 0 391.796 3.313 50 30 GGEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccco1 ZINC000085409864 526823937 /nfs/dbraw/zinc/82/39/37/526823937.db2.gz KPNDBNLNLSHMHB-AWEZNQCLSA-N -1 0 397.368 3.427 50 30 GGEARM O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102799174 526954553 /nfs/dbraw/zinc/95/45/53/526954553.db2.gz TYOXNODVSHSVFH-ISYIFQNYSA-N -1 0 381.403 3.426 50 30 GGEARM O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccccc1 ZINC000102497580 526955867 /nfs/dbraw/zinc/95/58/67/526955867.db2.gz CEWCRKXZBQEFTQ-YDJIHCHBSA-N -1 0 386.407 3.409 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1 ZINC000102930704 526956699 /nfs/dbraw/zinc/95/66/99/526956699.db2.gz UAQHDNPYQJILLG-GROYHEBESA-N -1 0 393.349 3.381 50 30 GGEARM O=C1C(=O)N(c2nncs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102799908 526956835 /nfs/dbraw/zinc/95/68/35/526956835.db2.gz LWSRPJLLMVLTNA-DPEHCCBOSA-N -1 0 381.388 3.304 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccco1 ZINC000102515706 526957043 /nfs/dbraw/zinc/95/70/43/526957043.db2.gz YPBISIYWCOLQAS-DPEHCCBOSA-N -1 0 381.775 3.349 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccco1 ZINC000102515715 526957492 /nfs/dbraw/zinc/95/74/92/526957492.db2.gz YPBISIYWCOLQAS-IDTYTIONSA-N -1 0 381.775 3.349 50 30 GGEARM Cc1nc2ccccc2c(=O)n1/N=C/c1cc(C(C)(C)C)cc([N+](=O)[O-])c1[O-] ZINC000036213153 527158799 /nfs/dbraw/zinc/15/87/99/527158799.db2.gz BUEOGXQYUQCSDU-SRZZPIQSSA-N -1 0 380.404 3.498 50 30 GGEARM O=C([O-])C[C@@H]1S/C(=N\N=C/C=C\c2ccccc2)N(c2ccc(O)cc2)C1=O ZINC000004278676 527632339 /nfs/dbraw/zinc/63/23/39/527632339.db2.gz UBMDNGZRWUVUFR-BVFAUUTCSA-N -1 0 395.440 3.371 50 30 GGEARM CCCCc1ccc(N=Cc2c([O-])[nH]c(=O)n(-c3ccc(F)cc3)c2=O)cc1 ZINC000100967371 529018951 /nfs/dbraw/zinc/01/89/51/529018951.db2.gz XELKZVAEGPDUFV-YDZHTSKRSA-N -1 0 381.407 3.464 50 30 GGEARM CCC(=O)N1CCN(c2ccc(/N=C/c3cc(C)cc([N+](=O)[O-])c3[O-])cc2)CC1 ZINC000004121776 535308744 /nfs/dbraw/zinc/30/87/44/535308744.db2.gz AJVJYOPEEGBJMR-HYARGMPZSA-N -1 0 396.447 3.418 50 30 GGEARM N#Cc1cc(C(=O)c2cc(Cl)cc(Cl)c2[O-])cn(-c2nccs2)c1=O ZINC000003298737 564195550 /nfs/dbraw/zinc/19/55/50/564195550.db2.gz BGAAJYSKWAWJGH-UHFFFAOYSA-N -1 0 392.223 3.409 50 30 GGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O ZINC000012343724 570236751 /nfs/dbraw/zinc/23/67/51/570236751.db2.gz GQVQIPNSVDZSJE-ATVHPVEESA-N -1 0 380.375 3.053 50 30 GGEARM C=CCNc1nc2ccccc2nc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000002604067 570333317 /nfs/dbraw/zinc/33/33/17/570333317.db2.gz UFKDPFDRZIQHJA-UHFFFAOYSA-N -1 0 398.473 3.033 50 30 GGEARM CCOc1cc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CCC3)ccc1O ZINC000004865133 570351061 /nfs/dbraw/zinc/35/10/61/570351061.db2.gz RGOXZVZORMIJHX-CQSZACIVSA-N -1 0 385.445 3.101 50 30 GGEARM COc1ccc(N2C(=O)[C@H](CC(=O)[O-])S/C2=N\N=C\c2cccs2)cc1 ZINC000004877613 570353533 /nfs/dbraw/zinc/35/35/33/570353533.db2.gz KKSQPCCNAGLCAC-OAXRULCFSA-N -1 0 389.458 3.070 50 30 GGEARM N#Cc1c(SCC(=O)Nc2ccc(F)cc2F)sc2c1[nH]c(=O)cc2[O-] ZINC000004945433 570377002 /nfs/dbraw/zinc/37/70/02/570377002.db2.gz BOQWIUWKWBQJFF-UHFFFAOYSA-N -1 0 393.396 3.176 50 30 GGEARM Cc1noc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccnc3)cc2)c1C ZINC000004706292 570396120 /nfs/dbraw/zinc/39/61/20/570396120.db2.gz MJUMRKOYFVXNEM-LUAWRHEFSA-N -1 0 398.444 3.296 50 30 GGEARM CCc1ccc(N2C(=O)C(=CNc3ccc(C(C)=O)cc3)C(=O)[N-]C2=S)cc1 ZINC000004738582 570399915 /nfs/dbraw/zinc/39/99/15/570399915.db2.gz BUQMNZWEXWZAEA-YPKZHZFPSA-N -1 0 393.468 3.218 50 30 GGEARM CCc1ccc(N2C(=O)C(=CNc3ccccc3OC)C(=O)[N-]C2=S)cc1 ZINC000004739285 570400689 /nfs/dbraw/zinc/40/06/89/570400689.db2.gz FBDIBZQJWOZCET-NGZBARDMSA-N -1 0 381.457 3.024 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(O)c2)no1 ZINC000006428301 570412669 /nfs/dbraw/zinc/41/26/69/570412669.db2.gz KTCPQQHKFHPDEM-QGZVFWFLSA-N -1 0 380.356 3.373 50 30 GGEARM CC(=O)C(C(C)=O)=C1c2occ(C(=O)c3ccc(C)cc3)c2C(=O)C([O-])=C1Cl ZINC000100756062 570440404 /nfs/dbraw/zinc/44/04/04/570440404.db2.gz LWFJKTIZHZPQOK-UHFFFAOYSA-N -1 0 398.798 3.329 50 30 biogenic GGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=NN1C(=S)N=NC1c1ccccc1 ZINC000005611734 570449032 /nfs/dbraw/zinc/44/90/32/570449032.db2.gz RMJADTPTDQMDSG-UDWIEESQSA-N -1 0 376.445 3.316 50 30 GGEARM CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H]2Oc3c(cccc3CCCC(=O)[O-])[C@H]21 ZINC000245204526 570458815 /nfs/dbraw/zinc/45/88/15/570458815.db2.gz CTPOHARTNNSRSR-JNLBCIFGSA-N -1 0 398.499 3.286 50 30 in-man GGEARM Cc1ccc(-c2nc(SCC(=O)NCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000005238281 570522599 /nfs/dbraw/zinc/52/25/99/570522599.db2.gz XKAKDZKYSVXNKJ-UHFFFAOYSA-N -1 0 390.468 3.026 50 30 GGEARM COc1ccc(OCCSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000005238203 570524577 /nfs/dbraw/zinc/52/45/77/570524577.db2.gz NMVCITGKYISWFA-UHFFFAOYSA-N -1 0 379.441 3.488 50 30 GGEARM COc1cc(/C=N/n2cnnc2SCc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000036077555 570529139 /nfs/dbraw/zinc/52/91/39/570529139.db2.gz CWGSFWCYESANJD-DJKKODMXSA-N -1 0 385.405 3.075 50 30 GGEARM C#CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000002985097 570549503 /nfs/dbraw/zinc/54/95/03/570549503.db2.gz CNCYGOQRIRTBGF-KAMYIIQDSA-N -1 0 398.777 3.158 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000009435997 570558542 /nfs/dbraw/zinc/55/85/42/570558542.db2.gz XIQQWDURRZEPBZ-AWEZNQCLSA-N -1 0 385.376 3.362 50 30 GGEARM COc1cc(/C=N/Nc2nc(=O)c(C)n[n-]2)ccc1OCc1ccc(Cl)cc1 ZINC000009669248 570560543 /nfs/dbraw/zinc/56/05/43/570560543.db2.gz IYQDFEXBRXASCG-UFFVCSGVSA-N -1 0 399.838 3.160 50 30 GGEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102731352 570859541 /nfs/dbraw/zinc/85/95/41/570859541.db2.gz NQZFKRUOJWLELJ-GROYHEBESA-N -1 0 380.356 3.211 50 30 GGEARM CCc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000004576393 570904680 /nfs/dbraw/zinc/90/46/80/570904680.db2.gz VNVZDYBUFJQZKU-FQEVSTJZSA-N -1 0 395.411 3.201 50 30 GGEARM CCc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000004576392 570904762 /nfs/dbraw/zinc/90/47/62/570904762.db2.gz VNVZDYBUFJQZKU-HXUWFJFHSA-N -1 0 395.411 3.201 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(O)c2)no1 ZINC000006428275 570907930 /nfs/dbraw/zinc/90/79/30/570907930.db2.gz KTCPQQHKFHPDEM-KRWDZBQOSA-N -1 0 380.356 3.373 50 30 GGEARM Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000005446326 570947770 /nfs/dbraw/zinc/94/77/70/570947770.db2.gz YJEHRENGAPEQFF-WOOAAIBNSA-N -1 0 379.412 3.282 50 30 GGEARM COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3)cc2)nc(OC)n1 ZINC000004795177 570993847 /nfs/dbraw/zinc/99/38/47/570993847.db2.gz DFEQKSJRWINRKX-DEDYPNTBSA-N -1 0 398.444 3.045 50 30 GGEARM Cc1cc(=O)[nH]c(NN=C(N=Nc2ccc(C(=O)[O-])cc2)c2ccccc2)n1 ZINC000004813303 570999114 /nfs/dbraw/zinc/99/91/14/570999114.db2.gz LYGOOYSZLYPAOV-CSAACTGVSA-N -1 0 376.376 3.334 50 30 GGEARM Cc1cc(Nc2n[nH]c([N-]S(=O)(=O)c3ccc(F)cc3)c2C#N)ccc1F ZINC000003997661 1398376076 /nfs/dbraw/zinc/37/60/76/1398376076.db2.gz WOHSIBUPWQIPMC-UHFFFAOYSA-N -1 0 389.387 3.412 50 30 GGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000004312510 1398391820 /nfs/dbraw/zinc/39/18/20/1398391820.db2.gz LWEOFOADILALGP-QGZVFWFLSA-N -1 0 385.803 3.393 50 30 GGEARM Cc1nnc(NN=Cc2ccccc2OCc2c(F)cccc2Cl)[n-]c1=O ZINC000007994948 1398788006 /nfs/dbraw/zinc/78/80/06/1398788006.db2.gz GPTSWZCNCBUBJE-ZVBGSRNCSA-N -1 0 387.802 3.291 50 30 GGEARM Cc1csc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)n1 ZINC000007995200 1398788017 /nfs/dbraw/zinc/78/80/17/1398788017.db2.gz AZWUGJWQSIZQIC-UHFFFAOYSA-N -1 0 383.458 3.217 50 30 GGEARM CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(=O)[O-])cc2)n2ncc(C#N)c2N1 ZINC000008991894 1398851621 /nfs/dbraw/zinc/85/16/21/1398851621.db2.gz VHYGMDJJVBEIIE-IBGZPJMESA-N -1 0 399.410 3.381 50 30 GGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1O ZINC000015723031 1399189098 /nfs/dbraw/zinc/18/90/98/1399189098.db2.gz TYUJTBYIHFQADZ-BOPFTXTBSA-N -1 0 392.411 3.104 50 30 GGEARM Cc1cc([O-])c(CN2CCN(C)CC2)c2c1C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000020573508 1399349293 /nfs/dbraw/zinc/34/92/93/1399349293.db2.gz CGICVISEQBUGHI-UNOMPAQXSA-N -1 0 382.435 3.203 50 30 GGEARM COc1cc2c(cc1OC)CN(C([O-])=[NH+]c1nnc(-c3cccc(C)c3)[n-]1)CC2 ZINC000023398125 1399556991 /nfs/dbraw/zinc/55/69/91/1399556991.db2.gz YINBFVRIVQQRJZ-UHFFFAOYSA-N -1 0 393.447 3.401 50 30 GGEARM Cc1ccc(-c2nn[n-]n2)cc1-n1ccnc1-c1ccc(C#CC(C)(C)O)cc1 ZINC000072419818 1424753420 /nfs/dbraw/zinc/75/34/20/1424753420.db2.gz HMEZGPYBLDGSOO-UHFFFAOYSA-N -1 0 384.443 3.150 50 30 GGEARM COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217790411 1433364515 /nfs/dbraw/zinc/36/45/15/1433364515.db2.gz LCBKSVANHJOMQS-HNNXBMFYSA-N -1 0 396.395 3.242 50 30 biogenic GGEARM O=C([O-])C[C@@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000218121718 1433364829 /nfs/dbraw/zinc/36/48/29/1433364829.db2.gz GVCQPKFYWVNIKS-RSFAQHHSSA-N -1 0 388.379 3.405 50 30 biogenic GGEARM Cc1nc2c(C#N)c[n-]n2c(=O)c1CCOC(=O)c1ccc(Cl)cc1Cl ZINC000253498053 1433868215 /nfs/dbraw/zinc/86/82/15/1433868215.db2.gz NKFPZTIWOWAVFB-UHFFFAOYSA-N -1 0 391.214 3.321 50 30 GGEARM COc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1O ZINC000100260846 231005706 /nfs/dbraw/zinc/00/57/06/231005706.db2.gz SHKWYKOLLHIYKS-DCVQPNPVSA-N -1 0 384.413 3.333 50 30 GGEARM Cc1cc(C)nc(N=C2NC(=O)C[C@@H](C(=O)[O-])N2c2ccc(F)c(Cl)c2)n1 ZINC000001878665 212258857 /nfs/dbraw/zinc/25/88/57/212258857.db2.gz UVFYJPLHWMSETR-ZDUSSCGKSA-N -1 0 391.790 3.193 50 30 GGEARM Cc1cc(C)nc(N=C2NC(=O)C[C@H](C(=O)[O-])N2c2ccc(F)c(Cl)c2)n1 ZINC000001878671 212258242 /nfs/dbraw/zinc/25/82/42/212258242.db2.gz UVFYJPLHWMSETR-CYBMUJFWSA-N -1 0 391.790 3.193 50 30 GGEARM CCc1nc(SCC(=O)c2ccc(Br)cc2)[n-]c(=O)c1C#N ZINC000001016895 212205639 /nfs/dbraw/zinc/20/56/39/212205639.db2.gz ZAOWATBPKTUIOJ-UHFFFAOYSA-N -1 0 378.251 3.354 50 30 GGEARM COC(=O)c1ccc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000001007728 212203744 /nfs/dbraw/zinc/20/37/44/212203744.db2.gz QEOFPLISNZVEIS-KBCROIKQSA-N -1 0 396.424 3.405 50 30 GGEARM Cc1c(/N=C/c2c([O-])ccc3c(C)cc(=O)oc23)c(=O)n(-c2ccccc2)n1C ZINC000000722051 212177610 /nfs/dbraw/zinc/17/76/10/212177610.db2.gz XDRJSZPYBMWFCM-FSJBWODESA-N -1 0 389.411 3.355 50 30 GGEARM C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(C)c(Cl)c2)C(=O)NC1=S ZINC000000981248 212099533 /nfs/dbraw/zinc/09/95/33/212099533.db2.gz WGDBCZTWBIVNND-XNTDXEJSSA-N -1 0 385.876 3.252 50 30 GGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C1=O ZINC000004690633 212079470 /nfs/dbraw/zinc/07/94/70/212079470.db2.gz JJBCNOXFSXBWTJ-GDNBJRDFSA-N -1 0 395.371 3.119 50 30 GGEARM CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H]2Oc3c(cccc3CCCC(=O)[O-])[C@@H]21 ZINC000003871706 212078273 /nfs/dbraw/zinc/07/82/73/212078273.db2.gz CTPOHARTNNSRSR-OMNYIODOSA-N -1 0 398.499 3.286 50 30 in-man GGEARM COc1ccc([C@@H](C)NC(=O)c2c([O-])c3ccccc3n(CCC#N)c2=O)cc1 ZINC000170624789 533105032 /nfs/dbraw/zinc/10/50/32/533105032.db2.gz YDFCXMFERMFTEN-CQSZACIVSA-N -1 0 391.427 3.120 50 30 GGEARM COc1ccc([C@H](C)NC(=O)c2c([O-])c3ccccc3n(CCC#N)c2=O)cc1 ZINC000170624790 533164036 /nfs/dbraw/zinc/16/40/36/533164036.db2.gz YDFCXMFERMFTEN-AWEZNQCLSA-N -1 0 391.427 3.120 50 30 GGEARM COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCC(=O)[O-])cc3)S2)cc1 ZINC000004675202 220745666 /nfs/dbraw/zinc/74/56/66/220745666.db2.gz XBXGQGSQTKTKNX-YBEGLDIGSA-N -1 0 384.413 3.050 50 30 GGEARM N#Cc1c(SCC(=O)Nc2ccccc2F)sc2c1[nH]c(=O)cc2[O-] ZINC000004945430 220797638 /nfs/dbraw/zinc/79/76/38/220797638.db2.gz JAULTVIHYTWEHE-UHFFFAOYSA-N -1 0 375.406 3.037 50 30 GGEARM Oc1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)c(O)c1 ZINC000006861875 220972326 /nfs/dbraw/zinc/97/23/26/220972326.db2.gz NJSHFRJHVFUGMI-CNHKJKLMSA-N -1 0 399.208 3.126 50 30 GGEARM N#Cc1c(=O)[n-]c(SCC(=O)NCCc2ccccc2)nc1-c1ccccc1 ZINC000007995173 221022703 /nfs/dbraw/zinc/02/27/03/221022703.db2.gz DMFUACAXHKPPKA-UHFFFAOYSA-N -1 0 390.468 3.172 50 30 GGEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccc2F)nc1-c1ccccc1 ZINC000008684328 221049472 /nfs/dbraw/zinc/04/94/72/221049472.db2.gz AKKNYUQKTFMDFB-UHFFFAOYSA-N -1 0 380.404 3.178 50 30 GGEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(Cl)cn2)nc1-c1ccccc1 ZINC000009833457 221092686 /nfs/dbraw/zinc/09/26/86/221092686.db2.gz XQFPABHMBDKEMU-UHFFFAOYSA-N -1 0 397.847 3.088 50 30 GGEARM C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5[n-]c(=O)c(C#N)c(C#N)c5C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000012661528 221218606 /nfs/dbraw/zinc/21/86/06/221218606.db2.gz RONRYQJFHZPPMI-DEYQHDIYSA-N -1 0 391.515 3.437 50 30 biogenic GGEARM Cc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3[O-])C2=O)o1 ZINC000013520863 221269961 /nfs/dbraw/zinc/26/99/61/221269961.db2.gz JPLXZLVPSVAFLM-KTNAISAUSA-N -1 0 389.414 3.437 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000013549369 221271843 /nfs/dbraw/zinc/27/18/43/221271843.db2.gz FRPSQMMGZBDXSP-MRXNPFEDSA-N -1 0 395.327 3.267 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000017138663 221379549 /nfs/dbraw/zinc/37/95/49/221379549.db2.gz PYBNKPXIWYSNFV-SFHVURJKSA-N -1 0 383.375 3.269 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000017137832 221380034 /nfs/dbraw/zinc/38/00/34/221380034.db2.gz SDGQDPXEDHZAJV-GOSISDBHSA-N -1 0 383.375 3.269 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000017138664 221380144 /nfs/dbraw/zinc/38/01/44/221380144.db2.gz PYBNKPXIWYSNFV-GOSISDBHSA-N -1 0 383.375 3.269 50 30 GGEARM O=C([O-])c1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018196304 221389663 /nfs/dbraw/zinc/38/96/63/221389663.db2.gz GCHSJARTISGIFA-SCLBCKFNSA-N -1 0 392.440 3.454 50 30 GGEARM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000018355023 221392876 /nfs/dbraw/zinc/39/28/76/221392876.db2.gz JQGIYLRYFYGZBN-IBGZPJMESA-N -1 0 395.411 3.057 50 30 GGEARM COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc([N+](=O)[O-])c1[O-] ZINC000036127407 533471897 /nfs/dbraw/zinc/47/18/97/533471897.db2.gz ZUTWWLXIOULYOR-RIYZIHGNSA-N -1 0 389.364 3.340 50 30 GGEARM C#CCOc1cccc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000002988395 136196518 /nfs/dbraw/zinc/19/65/18/136196518.db2.gz SFIQJZDLHMFLLF-BOPFTXTBSA-N -1 0 391.339 3.114 50 30 GGEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@@H](c2n[nH]cc2-c2ccccc2)C1 ZINC000067847141 222163173 /nfs/dbraw/zinc/16/31/73/222163173.db2.gz UUCLWFPLBZOQKA-MRXNPFEDSA-N -1 0 387.443 3.377 50 30 GGEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)NCc1cccnc1Oc1ccccc1F ZINC000067847689 222163859 /nfs/dbraw/zinc/16/38/59/222163859.db2.gz XTDOLRPHFJTZFR-UHFFFAOYSA-N -1 0 378.363 3.224 50 30 GGEARM N#Cc1ccccc1-c1cc(C(=O)[O-])cc(S(=O)(=O)N2CCCCCC2)c1 ZINC000071754422 222191266 /nfs/dbraw/zinc/19/12/66/222191266.db2.gz NQWZXZFMFJMNFC-UHFFFAOYSA-N -1 0 384.457 3.488 50 30 GGEARM C[C@@H](C(=O)[O-])n1cc(-c2cc(-c3cnn(C)c3)c(C#N)c(N)n2)c2ccccc21 ZINC000071575749 222186244 /nfs/dbraw/zinc/18/62/44/222186244.db2.gz QLWVPDPLBAUWTG-LBPRGKRZSA-N -1 0 386.415 3.203 50 30 GGEARM COc1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1O[C@H](C)C(=O)[O-] ZINC000071760102 222193887 /nfs/dbraw/zinc/19/38/87/222193887.db2.gz LLGYXHIQZVMYEO-LLVKDONJSA-N -1 0 379.372 3.323 50 30 GGEARM C/C(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=N\NC(N)=S ZINC000100299576 518475981 /nfs/dbraw/zinc/47/59/81/518475981.db2.gz FGQKVYNXBLFFDQ-OOXYOOLHSA-N -1 0 381.457 3.230 50 30 GGEARM C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000003884871 518813692 /nfs/dbraw/zinc/81/36/92/518813692.db2.gz BZPCJEIKGXJCIU-UHFFFAOYSA-N -1 0 381.837 3.428 50 30 GGEARM C=CCN1c2cc([N-]S(=O)(=O)c3cccs3)ccc2OCC(C)(C)C1=O ZINC000009171026 518874708 /nfs/dbraw/zinc/87/47/08/518874708.db2.gz UCDKFFRAZORRON-UHFFFAOYSA-N -1 0 392.502 3.487 50 30 GGEARM C=CCN1c2ccc([N-]S(=O)(=O)c3cccs3)cc2OCC(C)(C)C1=O ZINC000009166745 518875505 /nfs/dbraw/zinc/87/55/05/518875505.db2.gz VIZKYTDADGKTPP-UHFFFAOYSA-N -1 0 392.502 3.487 50 30 GGEARM C=CCOc1ccc(/C=N/n2c([O-])nc3c4ccc(OC)cc4[nH]c3c2=O)cc1 ZINC000016977736 519016780 /nfs/dbraw/zinc/01/67/80/519016780.db2.gz RTBGVZJFYONOJL-WSDLNYQXSA-N -1 0 390.399 3.039 50 30 GGEARM CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ncccn2)cc1 ZINC000102803047 521265544 /nfs/dbraw/zinc/26/55/44/521265544.db2.gz PITGZPHOQKQNHB-HVESIFNPSA-N -1 0 391.383 3.095 50 30 GGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(F)cc2)O3)CC1 ZINC000022575505 521686663 /nfs/dbraw/zinc/68/66/63/521686663.db2.gz LKSWUIWPOGILPO-MOSHPQCFSA-N -1 0 382.435 3.285 50 30 GGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccccc2F)O3)CC1 ZINC000022575522 521687626 /nfs/dbraw/zinc/68/76/26/521687626.db2.gz MGAKNTIQFOUIID-MOSHPQCFSA-N -1 0 382.435 3.285 50 30 GGEARM COc1cc(/C=N/N=C/c2c[n-]c(=O)c(C#N)c2Nc2ccccc2)ccc1O ZINC000013496578 521988386 /nfs/dbraw/zinc/98/83/86/521988386.db2.gz UZAHISZMSGJNPW-OFOPWTRWSA-N -1 0 387.399 3.157 50 30 GGEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000001473615 523174538 /nfs/dbraw/zinc/17/45/38/523174538.db2.gz JFEUSTQUTYARSO-RGVLZGJSSA-N -1 0 398.444 3.432 50 30 GGEARM CCn1c2ccccc2c2nnc(N=NCc3cc([N+](=O)[O-])ccc3[O-])nc21 ZINC000036034013 523276512 /nfs/dbraw/zinc/27/65/12/523276512.db2.gz DYGISJAFMXPWIJ-VXLYETTFSA-N -1 0 377.364 3.059 50 30 GGEARM COc1ccc(/C=C2\Oc3c(cc(CN4CCN(C)CC4)c([O-])c3C)C2=O)cc1 ZINC000022854528 523419152 /nfs/dbraw/zinc/41/91/52/523419152.db2.gz SRLSJBMNFKOJHL-NDENLUEZSA-N -1 0 394.471 3.073 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102865842 523790085 /nfs/dbraw/zinc/79/00/85/523790085.db2.gz VRBIHYCWNMAFRR-WOOAAIBNSA-N -1 0 381.428 3.072 50 30 GGEARM COc1ccccc1NC(=O)COc1ccc(Br)cc1/C=N\[O-] ZINC000001001916 524596432 /nfs/dbraw/zinc/59/64/32/524596432.db2.gz RKEDCAXAFNXKJJ-NVMNQCDNSA-N -1 0 379.210 3.283 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(O)c2)no1 ZINC000102556733 525045994 /nfs/dbraw/zinc/04/59/94/525045994.db2.gz VGXOGBZSUKXEJA-UYTDBDHRSA-N -1 0 382.397 3.376 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(O)cc2)no1 ZINC000102803966 525046708 /nfs/dbraw/zinc/04/67/08/525046708.db2.gz ZCZHWQZCMBRGNC-UYTDBDHRSA-N -1 0 382.397 3.376 50 30 GGEARM Cc1cc([O-])c(CN2CCN(C)CC2)c2c1C(=O)/C(=C\c1ccc(F)cc1)O2 ZINC000037857518 525314454 /nfs/dbraw/zinc/31/44/54/525314454.db2.gz ZVFBULOEHJHCEL-XDHOZWIPSA-N -1 0 382.435 3.203 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)o1 ZINC000102515451 525945449 /nfs/dbraw/zinc/94/54/49/525945449.db2.gz GJRFHHXQLMFTBE-UYTDBDHRSA-N -1 0 379.347 3.143 50 30 GGEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccco1 ZINC000085409861 526824649 /nfs/dbraw/zinc/82/46/49/526824649.db2.gz KPNDBNLNLSHMHB-CQSZACIVSA-N -1 0 397.368 3.427 50 30 GGEARM O=C1C(=O)N(c2nccs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccco1 ZINC000085409870 526824816 /nfs/dbraw/zinc/82/48/16/526824816.db2.gz SSEZKNWTEXACMF-AWEZNQCLSA-N -1 0 397.368 3.427 50 30 GGEARM O=C1C(=O)N(CCO)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102880860 526952688 /nfs/dbraw/zinc/95/26/88/526952688.db2.gz QZEMQWZRJSBIRF-IBOXJLQUSA-N -1 0 392.238 3.407 50 30 GGEARM O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccccc1 ZINC000102497571 526955780 /nfs/dbraw/zinc/95/57/80/526955780.db2.gz CEWCRKXZBQEFTQ-NHFXJNLRSA-N -1 0 386.407 3.409 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000102876639 526956878 /nfs/dbraw/zinc/95/68/78/526956878.db2.gz LURQSPINNOIUHY-GROYHEBESA-N -1 0 375.359 3.242 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000019848794 527584552 /nfs/dbraw/zinc/58/45/52/527584552.db2.gz LZQBWASLMFRJOO-GOSISDBHSA-N -1 0 383.375 3.269 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000102859215 527584659 /nfs/dbraw/zinc/58/46/59/527584659.db2.gz RRKNLPYQTAYWQJ-GHNGSUTGSA-N -1 0 383.375 3.112 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000019880374 527586039 /nfs/dbraw/zinc/58/60/39/527586039.db2.gz GRQJCNQQNDXYEL-GOSISDBHSA-N -1 0 383.375 3.269 50 30 GGEARM Cc1[n-]n(C(N)=S)c(=O)c1[C@@H](c1cccc(Cl)c1Cl)C(C#N)C#N ZINC000095011305 527596757 /nfs/dbraw/zinc/59/67/57/527596757.db2.gz MXKSEOIYHZCNOO-GFCCVEGCSA-N -1 0 380.260 3.091 50 30 GGEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000019925545 527608123 /nfs/dbraw/zinc/60/81/23/527608123.db2.gz DQNIEGBRCGCIBZ-INIZCTEOSA-N -1 0 389.766 3.142 50 30 GGEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(F)cc1 ZINC000100826872 527652331 /nfs/dbraw/zinc/65/23/31/527652331.db2.gz PFFUMLZOBAAUKO-RAXLEYEMSA-N -1 0 398.419 3.225 50 30 GGEARM O=S([O-])(=NC(=S)NC1CCCCC1)c1ccc(Br)cc1 ZINC000002699670 564189561 /nfs/dbraw/zinc/18/95/61/564189561.db2.gz VXUPHGUDXRHELI-UHFFFAOYSA-N -1 0 377.329 3.346 50 30 GGEARM O=C([O-])c1ccccc1C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000003045093 564193557 /nfs/dbraw/zinc/19/35/57/564193557.db2.gz YLIANNFCGRWJMI-UHFFFAOYSA-N -1 0 379.203 3.286 50 30 GGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000004208171 564201377 /nfs/dbraw/zinc/20/13/77/564201377.db2.gz JABVDSBLJJOKBI-UHFFFAOYSA-N -1 0 375.475 3.317 50 30 GGEARM Oc1ccc(Br)cc1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000004577527 564203826 /nfs/dbraw/zinc/20/38/26/564203826.db2.gz YSDSXGYGWQGOAL-QGMBQPNBSA-N -1 0 383.209 3.420 50 30 GGEARM O=C([O-])COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Br ZINC000004698973 564204817 /nfs/dbraw/zinc/20/48/17/564204817.db2.gz HWXROIDFOHIDEC-UHFFFAOYSA-N -1 0 387.185 3.375 50 30 GGEARM O=[N+]([O-])c1ccc(/C(C[C@H](n2cncn2)C(Cl)(Cl)Cl)=N\[O-])cc1 ZINC000004843979 564208247 /nfs/dbraw/zinc/20/82/47/564208247.db2.gz WIOPWSABOCJBPU-TZQXVGBESA-N -1 0 378.603 3.366 50 30 GGEARM O=C([O-])[C@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F ZINC000100912126 564914966 /nfs/dbraw/zinc/91/49/66/564914966.db2.gz ZGSFCWCJXUBROX-REOHCLBHSA-N -1 0 375.065 3.003 50 30 GGEARM CCCc1cc(=O)[n-]c(N=C(NC(=O)c2ccccc2)Nc2ccccc2)n1 ZINC000002436371 570287038 /nfs/dbraw/zinc/28/70/38/570287038.db2.gz SCVGZJWZYNBFMY-UHFFFAOYSA-N -1 0 375.432 3.252 50 30 GGEARM CCc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)cc1 ZINC000022934511 570338385 /nfs/dbraw/zinc/33/83/85/570338385.db2.gz NIWMWCONGMGMDY-STZFKDTASA-N -1 0 378.472 3.318 50 30 GGEARM COc1ccc(N2C(=O)[C@@H](CC(=O)[O-])S/C2=N\N=C\c2cccs2)cc1 ZINC000004877618 570353264 /nfs/dbraw/zinc/35/32/64/570353264.db2.gz KKSQPCCNAGLCAC-RGQGTRSXSA-N -1 0 389.458 3.070 50 30 GGEARM CCCC(=O)N1CCN(c2ccc(/N=C/c3cccc([N+](=O)[O-])c3[O-])cc2)CC1 ZINC000006317941 570377143 /nfs/dbraw/zinc/37/71/43/570377143.db2.gz BZEOUTRJYMDRGT-PXLXIMEGSA-N -1 0 396.447 3.500 50 30 GGEARM COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(Cc2ccccc2)C1=O ZINC000004700865 570395085 /nfs/dbraw/zinc/39/50/85/570395085.db2.gz JYMFNYKGSXQDOB-JVTDZOJGSA-N -1 0 396.424 3.205 50 30 GGEARM C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCC(=O)[O-] ZINC000004702955 570395344 /nfs/dbraw/zinc/39/53/44/570395344.db2.gz HRPBEWZEYXXJHN-UHFFFAOYSA-N -1 0 378.380 3.350 50 30 GGEARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccc(F)c(Cl)c1 ZINC000004738545 570399786 /nfs/dbraw/zinc/39/97/86/570399786.db2.gz MFMYBGKJUCMJAJ-CGYLCNSDSA-N -1 0 377.734 3.220 50 30 GGEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000004738588 570400029 /nfs/dbraw/zinc/40/00/29/570400029.db2.gz MZGZINSEWBASEE-LKKXKRCMSA-N -1 0 385.807 3.259 50 30 GGEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000005601259 570448393 /nfs/dbraw/zinc/44/83/93/570448393.db2.gz JHSHZSHHMVBZBH-QGMBQPNBSA-N -1 0 383.389 3.435 50 30 GGEARM CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S1 ZINC000005668713 570450741 /nfs/dbraw/zinc/45/07/41/570450741.db2.gz LREMFNAOSDZKAP-VGOFMYFVSA-N -1 0 390.804 3.405 50 30 GGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000005184826 570497334 /nfs/dbraw/zinc/49/73/34/570497334.db2.gz OKBWCKMQBKCTHQ-GOSISDBHSA-N -1 0 391.383 3.170 50 30 GGEARM COc1ccc(CN2C(=O)C[C@H](C(=O)[O-])S/C2=N\c2ccc(F)cc2)cc1 ZINC000002728736 570511118 /nfs/dbraw/zinc/51/11/18/570511118.db2.gz SYHBIHZMBQHXAX-BSBNDGSWSA-N -1 0 388.420 3.441 50 30 GGEARM COc1ccc(CN2C(=O)C[C@@H](C(=O)[O-])S/C2=N\c2ccc(F)cc2)cc1 ZINC000002728734 570511304 /nfs/dbraw/zinc/51/13/04/570511304.db2.gz SYHBIHZMBQHXAX-XOMICKMZSA-N -1 0 388.420 3.441 50 30 GGEARM CCc1nc(S[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)[n-]c(=O)c1C#N ZINC000005239037 570523200 /nfs/dbraw/zinc/52/32/00/570523200.db2.gz CNYUDFKMHOKCPB-SECBINFHSA-N -1 0 396.394 3.342 50 30 GGEARM N#Cc1c(=O)[n-]c(SCC(=O)OCCc2ccccc2)nc1-c1ccccc1 ZINC000005238252 570524537 /nfs/dbraw/zinc/52/45/37/570524537.db2.gz WEIJBKXWNQLTDU-UHFFFAOYSA-N -1 0 391.452 3.187 50 30 GGEARM COc1cc(/C=N/Nc2nc(=O)c(C)n[n-]2)ccc1OCc1ccccc1Cl ZINC000008763416 570540930 /nfs/dbraw/zinc/54/09/30/570540930.db2.gz BNARTZZHSXNJET-UFFVCSGVSA-N -1 0 399.838 3.160 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008996624 570545975 /nfs/dbraw/zinc/54/59/75/570545975.db2.gz PGUPLVAFQRUSPH-INIZCTEOSA-N -1 0 395.327 3.267 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000009009191 570546480 /nfs/dbraw/zinc/54/64/80/570546480.db2.gz SRPOXSMTEGAKDP-CQSZACIVSA-N -1 0 385.376 3.362 50 30 aggregator GGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000006813930 570617952 /nfs/dbraw/zinc/61/79/52/570617952.db2.gz WUIXZVHNGYOAEE-QGZVFWFLSA-N -1 0 375.359 3.399 50 30 GGEARM CCc1ccc(-n2c(O)c(C=Nc3ccc(OC)nc3)c(=O)[n-]c2=S)cc1 ZINC000101590223 570826825 /nfs/dbraw/zinc/82/68/25/570826825.db2.gz WXUAPDLLRHFQCT-RGVLZGJSSA-N -1 0 382.445 3.317 50 30 GGEARM COc1ccc(CCN2C(=O)C[C@H](C(=O)[O-])S/C2=N\c2ccccc2)cc1 ZINC000004535747 570847011 /nfs/dbraw/zinc/84/70/11/570847011.db2.gz RGSCMAAMEUTKPR-QBEKEKFNSA-N -1 0 384.457 3.344 50 30 GGEARM N#Cc1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)o1 ZINC000004544245 570856073 /nfs/dbraw/zinc/85/60/73/570856073.db2.gz DALSTORSNFOQCT-LDADJPATSA-N -1 0 383.363 3.485 50 30 GGEARM C/N=C1/S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000003769794 570883789 /nfs/dbraw/zinc/88/37/89/570883789.db2.gz FLFAOQAREDOCMY-YBLIXAOFSA-N -1 0 382.441 3.496 50 30 GGEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccccc2F)C1=C([O-])c1cccs1 ZINC000104173590 570897003 /nfs/dbraw/zinc/89/70/03/570897003.db2.gz APFVSGNJGVJFPB-REQDGWNSSA-N -1 0 387.417 3.365 50 30 GGEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(F)cc1 ZINC000015856591 570906744 /nfs/dbraw/zinc/90/67/44/570906744.db2.gz PFFUMLZOBAAUKO-JLHYYAGUSA-N -1 0 398.419 3.225 50 30 GGEARM C=CCc1ccc(O[C@H]2C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)c(OC)c1 ZINC000042783148 570925431 /nfs/dbraw/zinc/92/54/31/570925431.db2.gz RUQKAZRNIBABNR-GJZGRUSLSA-N -1 0 377.437 3.265 50 30 GGEARM Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000005446294 570947607 /nfs/dbraw/zinc/94/76/07/570947607.db2.gz YJEHRENGAPEQFF-LFVOPCPISA-N -1 0 379.412 3.282 50 30 GGEARM COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(=O)[O-] ZINC000004739748 570953815 /nfs/dbraw/zinc/95/38/15/570953815.db2.gz CLUYPHNSFOMGEO-JLWPNQNFSA-N -1 0 392.477 3.248 50 30 GGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000004312509 1398391777 /nfs/dbraw/zinc/39/17/77/1398391777.db2.gz LWEOFOADILALGP-KRWDZBQOSA-N -1 0 385.803 3.393 50 30 GGEARM CCN(CC)c1ccc(C=NNc2nnc(Cc3ccccc3)c(=O)[n-]2)cc1 ZINC000008973944 1398850860 /nfs/dbraw/zinc/85/08/60/1398850860.db2.gz FYCVSVPFAQQXTH-PXLXIMEGSA-N -1 0 376.464 3.460 50 30 GGEARM COc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000009009235 1398851506 /nfs/dbraw/zinc/85/15/06/1398851506.db2.gz OGNGCBLOJZRQOI-QGZVFWFLSA-N -1 0 396.355 3.073 50 30 GGEARM Cc1cc([O-])c(CN2CCN(C)CC2)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000020588838 1399349514 /nfs/dbraw/zinc/34/95/14/1399349514.db2.gz ZVFBULOEHJHCEL-UNOMPAQXSA-N -1 0 382.435 3.203 50 30 GGEARM Cc1cc([O-])c(CN2CCN(C)CC2)c2c1C(=O)/C(=C/c1ccccc1F)O2 ZINC000020573316 1399349627 /nfs/dbraw/zinc/34/96/27/1399349627.db2.gz NWQTWWZWCSOLMS-UNOMPAQXSA-N -1 0 382.435 3.203 50 30 GGEARM O=C(OCc1ccccc1)c1ccc(-c2ccc(CN=Nc3nn[n-]n3)o2)cc1 ZINC000008381252 1423626466 /nfs/dbraw/zinc/62/64/66/1423626466.db2.gz RIJAXJZGJHJPOH-CIAFOILYSA-N -1 0 388.387 3.263 50 30 GGEARM O=C([O-])C[C@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000218121645 1433364913 /nfs/dbraw/zinc/36/49/13/1433364913.db2.gz GVCQPKFYWVNIKS-BZMUBCNJSA-N -1 0 388.379 3.405 50 30 biogenic GGEARM Cc1ccc(S(=O)(=O)[N-]c2nc(C)cc(N=NCc3ccc(O)cc3)n2)cc1 ZINC000252679965 1433864277 /nfs/dbraw/zinc/86/42/77/1433864277.db2.gz UEKOJIRGMNYPMZ-UHFFFAOYSA-N -1 0 397.460 3.046 50 30 GGEARM Cc1snc(S(=O)(=O)/C(C#N)=N/[N-]c2cccc(C(F)(F)F)c2)c1C#N ZINC000003027915 120175044 /nfs/dbraw/zinc/17/50/44/120175044.db2.gz LSRXUJYKGSBXMB-CIAFOILYSA-N -1 0 399.379 3.065 50 30 GGEARM C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OC ZINC000005027154 203755526 /nfs/dbraw/zinc/75/55/26/203755526.db2.gz NJWUHLOOLLYOSU-WOJGMQOQSA-N -1 0 390.395 3.212 50 30 GGEARM C=CCN1C(=O)/C(=C\C=C2\Sc3ccccc3N2CC(=O)[O-])SC1=S ZINC000005517546 203756569 /nfs/dbraw/zinc/75/65/69/203756569.db2.gz VHQVPCITHPUZCD-FNCQTZNRSA-N -1 0 390.511 3.455 50 30 GGEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)c1[O-] ZINC000004150649 204028485 /nfs/dbraw/zinc/02/84/85/204028485.db2.gz BPIVKRQCCFBAFS-AWQFTUOYSA-N -1 0 386.433 3.371 50 30 GGEARM CCc1ccc(N2C(=O)C(=CNc3ccc(C(C)=O)cc3)C(=O)[N-]C2=S)cc1 ZINC000004738581 204070572 /nfs/dbraw/zinc/07/05/72/204070572.db2.gz BUQMNZWEXWZAEA-FNLSEGDXSA-N -1 0 393.468 3.218 50 30 GGEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000004738587 204070768 /nfs/dbraw/zinc/07/07/68/204070768.db2.gz MZGZINSEWBASEE-SBUZPKSBSA-N -1 0 385.807 3.259 50 30 GGEARM O=[N+]([O-])c1ccc(/C(C[C@@H](n2cncn2)C(Cl)(Cl)Cl)=N\[O-])cc1 ZINC000004843980 204081864 /nfs/dbraw/zinc/08/18/64/204081864.db2.gz WIOPWSABOCJBPU-IPHDDYSGSA-N -1 0 378.603 3.366 50 30 GGEARM COc1cccc2cc(-c3cs/c(=N\N=C\c4ccccc4O)[n-]3)c(=O)oc21 ZINC000004863118 204082999 /nfs/dbraw/zinc/08/29/99/204082999.db2.gz RSAITKCJXFUIJR-UFFVCSGVSA-N -1 0 393.424 3.499 50 30 GGEARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC#N ZINC000005173470 204116539 /nfs/dbraw/zinc/11/65/39/204116539.db2.gz ANZSLYWBDLCRNE-DHDCSXOGSA-N -1 0 397.818 3.021 50 30 GGEARM [O-]c1c(Br)cc(Br)cc1C=Nn1cn[nH]c1=S ZINC000005521513 204137792 /nfs/dbraw/zinc/13/77/92/204137792.db2.gz GTOGQILMDGJPBU-QLKAYGNNSA-N -1 0 378.049 3.053 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccnc2)no1 ZINC000006275834 204173455 /nfs/dbraw/zinc/17/34/55/204173455.db2.gz CVQMYJRAXCYVCX-QGZVFWFLSA-N -1 0 379.347 3.300 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccnc2)no1 ZINC000006275838 204173546 /nfs/dbraw/zinc/17/35/46/204173546.db2.gz CVQMYJRAXCYVCX-KRWDZBQOSA-N -1 0 379.347 3.300 50 30 GGEARM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(Br)cc2)c1C#N ZINC000008579864 204280118 /nfs/dbraw/zinc/28/01/18/204280118.db2.gz GJQRWYHEWWJLLL-UHFFFAOYSA-N -1 0 378.251 3.048 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000008996623 204296980 /nfs/dbraw/zinc/29/69/80/204296980.db2.gz PGUPLVAFQRUSPH-MRXNPFEDSA-N -1 0 395.327 3.267 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccncc3)[C@@H]2c2ccccc2)s1 ZINC000008416850 204276567 /nfs/dbraw/zinc/27/65/67/204276567.db2.gz CGTWORCMFNAHAY-HNNXBMFYSA-N -1 0 378.413 3.024 50 30 GGEARM O=c1[n-]c(NN=Cc2ccc(Br)cc2)nnc1Cc1ccccc1 ZINC000009087775 204298695 /nfs/dbraw/zinc/29/86/95/204298695.db2.gz IRDHEKBJNZWTSZ-YBFXNURJSA-N -1 0 384.237 3.377 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000017137831 204608943 /nfs/dbraw/zinc/60/89/43/204608943.db2.gz SDGQDPXEDHZAJV-SFHVURJKSA-N -1 0 383.375 3.269 50 30 GGEARM C[C@H](C(=O)[O-])n1cc(-c2cc(-c3cnn(C)c3)c(C#N)c(N)n2)c2ccccc21 ZINC000071575752 205285054 /nfs/dbraw/zinc/28/50/54/205285054.db2.gz QLWVPDPLBAUWTG-GFCCVEGCSA-N -1 0 386.415 3.203 50 30 GGEARM COc1cccc(-c2c(C#N)c(N)nc3c2CCCCC3)c1O[C@H](C)C(=O)[O-] ZINC000071714491 205286546 /nfs/dbraw/zinc/28/65/46/205286546.db2.gz UZQWPHOWGSSWDE-GFCCVEGCSA-N -1 0 381.432 3.332 50 30 GGEARM COc1cccc(-c2c(C#N)c(N)nc3c2CCCCC3)c1O[C@@H](C)C(=O)[O-] ZINC000071714489 205287866 /nfs/dbraw/zinc/28/78/66/205287866.db2.gz UZQWPHOWGSSWDE-LBPRGKRZSA-N -1 0 381.432 3.332 50 30 GGEARM COc1ccccc1-c1cc(-c2c(C)nn(CCC(=O)[O-])c2C)nc(N)c1C#N ZINC000071763708 205294505 /nfs/dbraw/zinc/29/45/05/205294505.db2.gz OPODLSWGOQNLRE-UHFFFAOYSA-N -1 0 391.431 3.166 50 30 GGEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000002947685 206033534 /nfs/dbraw/zinc/03/35/34/206033534.db2.gz KJPBROKPUKJOAZ-SFQUDFHCSA-N -1 0 380.787 3.018 50 30 GGEARM COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(=O)[n-]2)cc1OC ZINC000006304486 206219093 /nfs/dbraw/zinc/21/90/93/206219093.db2.gz XKABHLMTFWNUBT-UHFFFAOYSA-N -1 0 376.368 3.326 50 30 GGEARM C=CCOc1c(Cl)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OCC ZINC000009295585 519004519 /nfs/dbraw/zinc/00/45/19/519004519.db2.gz ZBUDMRJWKMYGHJ-AATRIKPKSA-N -1 0 393.783 3.171 50 30 GGEARM C=CCn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1ccco1 ZINC000002859648 519214649 /nfs/dbraw/zinc/21/46/49/519214649.db2.gz COKZLESBSBRZAK-UHFFFAOYSA-N -1 0 384.417 3.153 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccco2)s1 ZINC000102744887 519889290 /nfs/dbraw/zinc/88/92/90/519889290.db2.gz BBJCDPWZJVKROL-MNWMYKRDSA-N -1 0 385.401 3.474 50 30 GGEARM CCOC(=O)c1cnn(-c2ccccc2)c1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000013562539 521578941 /nfs/dbraw/zinc/57/89/41/521578941.db2.gz VYNCPVDEILUJSA-RGVLZGJSSA-N -1 0 380.360 3.413 50 30 GGEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2cccc(O)c2)cc(OC)c1OC ZINC000006004633 521901804 /nfs/dbraw/zinc/90/18/04/521901804.db2.gz BSGRYDSPXIZRSK-VXLYETTFSA-N -1 0 386.433 3.221 50 30 GGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccncc2)cc1 ZINC000102860689 523377446 /nfs/dbraw/zinc/37/74/46/523377446.db2.gz ZKNYGMNLZYXFEC-SELCWUDQSA-N -1 0 391.383 3.013 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102702689 523789066 /nfs/dbraw/zinc/78/90/66/523789066.db2.gz FVQVJZMNXCEADR-NHFXJNLRSA-N -1 0 395.455 3.380 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000102883261 523789226 /nfs/dbraw/zinc/78/92/26/523789226.db2.gz RTZQFSLQFCCVPI-LFVOPCPISA-N -1 0 399.418 3.211 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000102497535 523789476 /nfs/dbraw/zinc/78/94/76/523789476.db2.gz BOMZGFJQGLEWHK-WOOAAIBNSA-N -1 0 381.428 3.072 50 30 GGEARM COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])c1 ZINC000013130953 524112750 /nfs/dbraw/zinc/11/27/50/524112750.db2.gz CVFWGLVFYBQQDH-LJQANCHMSA-N -1 0 395.411 3.138 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)no1 ZINC000102802857 525046560 /nfs/dbraw/zinc/04/65/60/525046560.db2.gz UBDAVIPVRZIDDQ-IBOXJLQUSA-N -1 0 395.327 3.111 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccc(O)c2)no1 ZINC000102803789 525048078 /nfs/dbraw/zinc/04/80/78/525048078.db2.gz GXVJJYITPLSJPO-GHNGSUTGSA-N -1 0 394.358 3.454 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(O)c2)no1 ZINC000102556723 525048150 /nfs/dbraw/zinc/04/81/50/525048150.db2.gz VGXOGBZSUKXEJA-IBOXJLQUSA-N -1 0 382.397 3.376 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(O)cc2)no1 ZINC000102532830 525048644 /nfs/dbraw/zinc/04/86/44/525048644.db2.gz TZWMIZQSYWMOEB-GROYHEBESA-N -1 0 380.356 3.216 50 30 GGEARM Cc1cc([O-])c(CN2C[C@@H](C)O[C@@H](C)C2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000094993336 525320599 /nfs/dbraw/zinc/32/05/99/525320599.db2.gz JHOVDKNRNMUVIR-HXODVAPPSA-N -1 0 380.444 3.321 50 30 GGEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC(C)=O)c(OC)c2)c1 ZINC000005830043 525718000 /nfs/dbraw/zinc/71/80/00/525718000.db2.gz NXJIWLOPDVWCKD-RGVLZGJSSA-N -1 0 398.444 3.432 50 30 GGEARM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3COC[C@@H]3C)C2=O)c1OC ZINC000032501348 525769012 /nfs/dbraw/zinc/76/90/12/525769012.db2.gz FGLMBVKWLNZUBS-ATDWHHCWSA-N -1 0 397.427 3.204 50 30 biogenic GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccccc2)cc1 ZINC000102520171 525941160 /nfs/dbraw/zinc/94/11/60/525941160.db2.gz VMRACLSWOUZLOP-WOOAAIBNSA-N -1 0 379.412 3.282 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(F)cc2)cc1 ZINC000102873483 525943200 /nfs/dbraw/zinc/94/32/00/525943200.db2.gz ZBGYKPOXXSKRKH-WOOAAIBNSA-N -1 0 397.402 3.421 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)o1 ZINC000102932941 525943920 /nfs/dbraw/zinc/94/39/20/525943920.db2.gz FRWDHRYRKNJROI-GROYHEBESA-N -1 0 375.384 3.313 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2F)o1 ZINC000102862057 525944680 /nfs/dbraw/zinc/94/46/80/525944680.db2.gz QQLQRDCVZSVCQX-UYTDBDHRSA-N -1 0 379.347 3.143 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)o1 ZINC000102515459 525944879 /nfs/dbraw/zinc/94/48/79/525944879.db2.gz GJRFHHXQLMFTBE-IBOXJLQUSA-N -1 0 379.347 3.143 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2F)o1 ZINC000102862060 525945548 /nfs/dbraw/zinc/94/55/48/525945548.db2.gz QQLQRDCVZSVCQX-IBOXJLQUSA-N -1 0 379.347 3.143 50 30 GGEARM Cc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000002258309 526015707 /nfs/dbraw/zinc/01/57/07/526015707.db2.gz RWMPZEVMDYCNRY-SDNWHVSQSA-N -1 0 394.456 3.394 50 30 GGEARM CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2)s1 ZINC000102571267 526228605 /nfs/dbraw/zinc/22/86/05/526228605.db2.gz CZJRVYFHODWAET-REQDGWNSSA-N -1 0 399.453 3.479 50 30 GGEARM O=C1C(=O)N(c2nncs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000017992914 526271866 /nfs/dbraw/zinc/27/18/66/526271866.db2.gz ATCXQTITLOTIOF-OAHLLOKOSA-N -1 0 381.388 3.460 50 30 GGEARM [O-]c1c(Br)cc(Br)cc1C=NNc1n[nH]c(=S)[nH]1 ZINC000102443905 526322574 /nfs/dbraw/zinc/32/25/74/526322574.db2.gz XVKMTTHIYITUPJ-KGVSQERTSA-N -1 0 393.064 3.144 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102894697 526354831 /nfs/dbraw/zinc/35/48/31/526354831.db2.gz QUVFGEYRXZAAAG-MRPLLJTBSA-N -1 0 385.376 3.205 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccn2)s1 ZINC000013720117 526354989 /nfs/dbraw/zinc/35/49/89/526354989.db2.gz HWJXBQWUZDBXEY-ZDUSSCGKSA-N -1 0 384.442 3.086 50 30 GGEARM O=C([N-]Cc1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944225 526698435 /nfs/dbraw/zinc/69/84/35/526698435.db2.gz KFSOEOXUNURMHW-UHFFFAOYSA-N -1 0 397.193 3.500 50 30 GGEARM O=C1C(=O)N(c2nccs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccco1 ZINC000085409867 526823797 /nfs/dbraw/zinc/82/37/97/526823797.db2.gz SSEZKNWTEXACMF-CQSZACIVSA-N -1 0 397.368 3.427 50 30 GGEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102799182 526954234 /nfs/dbraw/zinc/95/42/34/526954234.db2.gz TYOXNODVSHSVFH-DPGTYXLWSA-N -1 0 381.403 3.426 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccccc1 ZINC000102892001 526956244 /nfs/dbraw/zinc/95/62/44/526956244.db2.gz BKMJZMICAZTSLF-HVESIFNPSA-N -1 0 375.359 3.242 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(F)cc1 ZINC000102876642 526956655 /nfs/dbraw/zinc/95/66/55/526956655.db2.gz LURQSPINNOIUHY-HVESIFNPSA-N -1 0 375.359 3.242 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccco1 ZINC000102727054 526957378 /nfs/dbraw/zinc/95/73/78/526957378.db2.gz QMLHIWZYLNLSKF-IDTYTIONSA-N -1 0 381.775 3.349 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000102648851 527584727 /nfs/dbraw/zinc/58/47/27/527584727.db2.gz XDTJXBPHPLNDFZ-SELCWUDQSA-N -1 0 383.375 3.112 50 30 GGEARM COc1cc(/C=N/N2CCN(c3ccccc3)CC2)cc(Br)c1O ZINC000001477301 564185975 /nfs/dbraw/zinc/18/59/75/564185975.db2.gz XKAVAODDDAYQIL-DEDYPNTBSA-N -1 0 390.281 3.319 50 30 GGEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000001451120 570226310 /nfs/dbraw/zinc/22/63/10/570226310.db2.gz UDIDNFJXBQEPGW-QGZVFWFLSA-N -1 0 380.356 3.368 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccccc2)cc1 ZINC000000846402 570226385 /nfs/dbraw/zinc/22/63/85/570226385.db2.gz VCVJTMAUNRFBTN-IBGZPJMESA-N -1 0 379.412 3.438 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1/C=C/c1ccccc1 ZINC000019880389 570226916 /nfs/dbraw/zinc/22/69/16/570226916.db2.gz CDWZLRMCWHZLFT-KAUXGEHWSA-N -1 0 391.423 3.470 50 30 GGEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccco2)C(=O)C(=O)N1c1cc(C)on1 ZINC000001108801 570242310 /nfs/dbraw/zinc/24/23/10/570242310.db2.gz KRNXHYVPMUDSSR-QGZVFWFLSA-N -1 0 380.356 3.368 50 30 GGEARM N#Cc1c(=O)[n-]c(SCC(=O)NCc2ccccc2)nc1-c1ccccc1 ZINC000015831955 570267952 /nfs/dbraw/zinc/26/79/52/570267952.db2.gz CEXGUMWKGKQKRT-UHFFFAOYSA-N -1 0 376.441 3.129 50 30 GGEARM N#Cc1cnn(-c2ccc3ccccc3n2)c1[N-]S(=O)(=O)c1cccs1 ZINC000012239299 570276863 /nfs/dbraw/zinc/27/68/63/570276863.db2.gz XXPGDRIXORTMSY-UHFFFAOYSA-N -1 0 381.442 3.154 50 30 GGEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1[C@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N ZINC000100616528 570414207 /nfs/dbraw/zinc/41/42/07/570414207.db2.gz WLKNWVQEAWYUDX-WOJBJXKFSA-N -1 0 387.399 3.376 50 30 GGEARM CC(C)Oc1ccc(OCCSc2nc3ccccc3n2CC(=O)[O-])cc1 ZINC000006238436 570473468 /nfs/dbraw/zinc/47/34/68/570473468.db2.gz WNMBEZBZKWQNEW-UHFFFAOYSA-O -1 0 387.481 3.498 50 30 GGEARM O=C([O-])c1cc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)ccc1O ZINC000006296202 570476042 /nfs/dbraw/zinc/47/60/42/570476042.db2.gz SDRMLTKKQZPSGV-UHFFFAOYSA-N -1 0 396.424 3.338 50 30 GGEARM Cc1ccc(OCCN2C(=O)C[C@@H](C(=O)[O-])S/C2=N\c2ccccc2)cc1 ZINC000040546204 570603484 /nfs/dbraw/zinc/60/34/84/570603484.db2.gz FIOBTUJHKVJKTF-UNEBPCJRSA-N -1 0 384.457 3.480 50 30 GGEARM O=C1c2ccccc2N[C@H](c2ccc(O)cc2O)N1/N=C/c1ccc(O)cc1O ZINC000000849532 570661805 /nfs/dbraw/zinc/66/18/05/570661805.db2.gz VDQJBQRCKSGLNS-OKFCBPFISA-N -1 0 391.383 3.110 50 30 GGEARM COc1cccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1O ZINC000001059225 570749530 /nfs/dbraw/zinc/74/95/30/570749530.db2.gz KIOBGUWCPGZISU-FYJGNVAPSA-N -1 0 383.429 3.347 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000013549367 570757479 /nfs/dbraw/zinc/75/74/79/570757479.db2.gz FRPSQMMGZBDXSP-INIZCTEOSA-N -1 0 395.327 3.267 50 30 GGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1O ZINC000001202391 570793923 /nfs/dbraw/zinc/79/39/23/570793923.db2.gz TYUJTBYIHFQADZ-GZTJUZNOSA-N -1 0 392.411 3.104 50 30 GGEARM O=C([O-])c1ccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)cc1 ZINC000018177936 570808026 /nfs/dbraw/zinc/80/80/26/570808026.db2.gz JWNUQQSRZOROPW-RGVLZGJSSA-N -1 0 390.428 3.204 50 30 GGEARM O=C([O-])c1ccccc1[C@H]1C2C(=O)C[C@@H](c3cccs3)CC2=Nc2ncnn21 ZINC000018196368 570808542 /nfs/dbraw/zinc/80/85/42/570808542.db2.gz XGTBKDMGDFDMNO-VOJFVSQTSA-N -1 0 392.440 3.454 50 30 GGEARM O=C([O-])c1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018196301 570808546 /nfs/dbraw/zinc/80/85/46/570808546.db2.gz GCHSJARTISGIFA-FZKQIMNGSA-N -1 0 392.440 3.454 50 30 GGEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccs1 ZINC000015856574 570906638 /nfs/dbraw/zinc/90/66/38/570906638.db2.gz ZYAICVQAWKVVEZ-FLIBITNWSA-N -1 0 386.458 3.147 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2F)o1 ZINC000017138335 570928497 /nfs/dbraw/zinc/92/84/97/570928497.db2.gz HIDRFUCJPXJTJT-MRXNPFEDSA-N -1 0 379.347 3.300 50 30 GGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)ccc1O ZINC000004704232 571042500 /nfs/dbraw/zinc/04/25/00/571042500.db2.gz MANHGENPWJYTJR-AQTBWJFISA-N -1 0 392.411 3.186 50 30 GGEARM COc1cc(C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1OC ZINC000002270822 1398306751 /nfs/dbraw/zinc/30/67/51/1398306751.db2.gz CWOWORBSSXGEME-UHFFFAOYSA-N -1 0 393.255 3.162 50 30 GGEARM Cc1nnc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)s1 ZINC000002746379 1398317750 /nfs/dbraw/zinc/31/77/50/1398317750.db2.gz SGYAVJFQNPZTAY-SECBINFHSA-N -1 0 398.473 3.000 50 30 GGEARM O=[N+]([O-])c1ccc(OCc2ccc(C=Nn3c(=S)[n-]nc3C(F)F)o2)cc1 ZINC000002791404 1398318967 /nfs/dbraw/zinc/31/89/67/1398318967.db2.gz XMOQLUJBXRQRFJ-CNHKJKLMSA-N -1 0 395.347 3.467 50 30 GGEARM N#Cc1c(=N)n2c(cc1-c1ccc(C(=O)[O-])cc1)-c1cc3c(cc1CC2)OCO3 ZINC000004089650 1398379977 /nfs/dbraw/zinc/37/99/77/1398379977.db2.gz WDQSOOXHCHJQQS-UHFFFAOYSA-N -1 0 385.379 3.156 50 30 biogenic GGEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000009763887 1398866053 /nfs/dbraw/zinc/86/60/53/1398866053.db2.gz HXGVTJXHLMHAEH-GOSISDBHSA-N -1 0 376.368 3.466 50 30 GGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccc(F)c2)O3)CC1 ZINC000020533334 1399347703 /nfs/dbraw/zinc/34/77/03/1399347703.db2.gz AMRWDTVEVSGLDF-MOSHPQCFSA-N -1 0 382.435 3.285 50 30 GGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccs1)O2 ZINC000020533538 1399347729 /nfs/dbraw/zinc/34/77/29/1399347729.db2.gz KCJRYGOLDUIUEM-PDGQHHTCSA-N -1 0 389.473 3.165 50 30 GGEARM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCOCC3)C2=O)cc1 ZINC000020572855 1399349370 /nfs/dbraw/zinc/34/93/70/1399349370.db2.gz KKAOBDMIKDLFDL-UNOMPAQXSA-N -1 0 381.428 3.158 50 30 GGEARM N#CCCn1c(=O)c(C(=O)NCc2ccccc2Cl)c([O-])c2ccccc21 ZINC000170624781 231028524 /nfs/dbraw/zinc/02/85/24/231028524.db2.gz SIQFTEVXQRASCN-UHFFFAOYSA-N -1 0 381.819 3.204 50 30 GGEARM CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100260787 530039623 /nfs/dbraw/zinc/03/96/23/530039623.db2.gz HBILOYMFZXDUNO-VSBQEZMCSA-N -1 0 382.397 3.347 50 30 GGEARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1 ZINC000004687183 206227068 /nfs/dbraw/zinc/22/70/68/206227068.db2.gz ZONHHYQGKZBPHC-OAQYLSRUSA-N -1 0 391.467 3.159 50 30 GGEARM C=CCOc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1Br ZINC000004576204 206227650 /nfs/dbraw/zinc/22/76/50/206227650.db2.gz KXCUKJAEPQIDCT-JYRVWZFOSA-N -1 0 381.251 3.120 50 30 GGEARM C#CCOc1ccc(Br)cc1C=C(Sc1nc(C)n[nH]1)C(=O)[O-] ZINC000006130406 206228652 /nfs/dbraw/zinc/22/86/52/206228652.db2.gz GBVAIUVXPTUCQE-JYRVWZFOSA-N -1 0 394.250 3.105 50 30 GGEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000009111171 206245933 /nfs/dbraw/zinc/24/59/33/206245933.db2.gz GBLAHGAVOQZQQV-LDADJPATSA-N -1 0 387.370 3.080 50 30 GGEARM C=CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1-c1ccccc1O ZINC000000810892 206249015 /nfs/dbraw/zinc/24/90/15/206249015.db2.gz HONKXBYDBVUFFO-UHFFFAOYSA-N -1 0 387.490 3.332 50 30 GGEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000002282566 206249459 /nfs/dbraw/zinc/24/94/59/206249459.db2.gz SARUIKNSACBXMB-CPNJWEJPSA-N -1 0 385.423 3.337 50 30 GGEARM C=C(C)Cn1c(SCC(=O)[O-])nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000002260552 206249754 /nfs/dbraw/zinc/24/97/54/206249754.db2.gz GYSGOBLNFJCIEH-UHFFFAOYSA-N -1 0 380.491 3.062 50 30 GGEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000000635636 206310719 /nfs/dbraw/zinc/31/07/19/206310719.db2.gz ZXDAHFFWCOJCDN-HNNXBMFYSA-N -1 0 397.412 3.231 50 30 GGEARM Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1[O-])CCCC3 ZINC000000974812 206338126 /nfs/dbraw/zinc/33/81/26/206338126.db2.gz WSRARGLMBJQYES-DJKKODMXSA-N -1 0 384.417 3.141 50 30 GGEARM COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1O ZINC000001007742 206340977 /nfs/dbraw/zinc/34/09/77/206340977.db2.gz CKJUQAXFXNYHHZ-ZDWRFWLISA-N -1 0 384.413 3.333 50 30 GGEARM N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/NC(=O)[N-]C1=O ZINC000001053733 206347145 /nfs/dbraw/zinc/34/71/45/206347145.db2.gz NWKPPLDUYSTTNM-OVCLIPMQSA-N -1 0 398.216 3.080 50 30 GGEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(N=Cc2ccccc2O)cc1 ZINC000002134376 206399419 /nfs/dbraw/zinc/39/94/19/206399419.db2.gz OYWWNYFWJLOUAI-DEDYPNTBSA-N -1 0 375.450 3.135 50 30 GGEARM N#Cc1c2c(sc1[N-][C@@]1(C(F)(F)F)N=C3SCCN3C1=O)CCCC2 ZINC000002492575 206419481 /nfs/dbraw/zinc/41/94/81/206419481.db2.gz LFSXPZZQGMSXQB-CQSZACIVSA-N -1 0 386.424 3.114 50 30 GGEARM CC[C@@H](Sc1nnc(C)c(=O)[n-]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003664971 206492513 /nfs/dbraw/zinc/49/25/13/206492513.db2.gz HAFNLNVFJXTYJM-GFCCVEGCSA-N -1 0 389.506 3.207 50 30 GGEARM N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCC(=O)[O-])C1=O ZINC000004698804 206544714 /nfs/dbraw/zinc/54/47/14/206544714.db2.gz VRHNWPDZQXMDGF-RQZCQDPDSA-N -1 0 394.408 3.258 50 30 GGEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Cl)c(Cl)c2)c1=O ZINC000005683536 206625586 /nfs/dbraw/zinc/62/55/86/206625586.db2.gz FWMNYMLKSYBLLD-STZFKDTASA-N -1 0 392.271 3.251 50 30 GGEARM N#Cc1cccnc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc32)CC1 ZINC000032089648 207391409 /nfs/dbraw/zinc/39/14/09/207391409.db2.gz FWSDWWJKTXXMLC-GOSISDBHSA-N -1 0 395.850 3.036 50 30 GGEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2C(=O)OCC)c1=O ZINC000100671268 208151349 /nfs/dbraw/zinc/15/13/49/208151349.db2.gz BFQNYSMQWMTSJZ-UHFFFAOYSA-N -1 0 392.411 3.322 50 30 GGEARM C=CCOc1ccc(/C=N/n2c([O-])nc3c4cc(F)ccc4[nH]c3c2=O)cc1 ZINC000008769048 221057118 /nfs/dbraw/zinc/05/71/18/221057118.db2.gz YEMQQDDLMWAJEO-SSDVNMTOSA-N -1 0 378.363 3.170 50 30 GGEARM COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000100334945 533269065 /nfs/dbraw/zinc/26/90/65/533269065.db2.gz MKOCHHZBQPEFGS-KRWDZBQOSA-N -1 0 386.404 3.077 50 30 GGEARM C#CCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000096308763 518337115 /nfs/dbraw/zinc/33/71/15/518337115.db2.gz OUPLWOYUYWTFRA-IBGZPJMESA-N -1 0 381.453 3.345 50 30 GGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1 ZINC000001111973 518477346 /nfs/dbraw/zinc/47/73/46/518477346.db2.gz KBGUIUQARTUUBW-LLVKDONJSA-N -1 0 396.852 3.411 50 30 GGEARM C=CCN1C(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)NC1=S ZINC000015012439 518831938 /nfs/dbraw/zinc/83/19/38/518831938.db2.gz ZLEPKZCHLSIXPY-UVTDQMKNSA-N -1 0 382.397 3.298 50 30 GGEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cccc(OCc3ccccc3F)c2)C1=O ZINC000001065459 518838834 /nfs/dbraw/zinc/83/88/34/518838834.db2.gz GQVQIPNSVDZSJE-SFQUDFHCSA-N -1 0 380.375 3.053 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccn2)s1 ZINC000013721321 519889078 /nfs/dbraw/zinc/88/90/78/519889078.db2.gz MEAZGXLBKKUOGZ-AWEZNQCLSA-N -1 0 396.428 3.432 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccn2)s1 ZINC000102736517 519889343 /nfs/dbraw/zinc/88/93/43/519889343.db2.gz BCDKOKJMEBXZGZ-SXWSKBOKSA-N -1 0 396.428 3.276 50 30 GGEARM CCCCCCCCNC(=O)c1c([O-])c2cc(OC)c(OC)cc2[nH]c1=O ZINC000070673748 520036115 /nfs/dbraw/zinc/03/61/15/520036115.db2.gz BQNPZKKRFIAPTK-UHFFFAOYSA-N -1 0 376.453 3.341 50 30 biogenic GGEARM CCOc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)cc1 ZINC000022468188 520849820 /nfs/dbraw/zinc/84/98/20/520849820.db2.gz JWXZXFNDHZWVKA-STZFKDTASA-N -1 0 394.471 3.155 50 30 GGEARM CCOc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCOCC3)C2=O)cc1 ZINC000022625765 520850335 /nfs/dbraw/zinc/85/03/35/520850335.db2.gz ZMAMHFIRWGISJR-MOSHPQCFSA-N -1 0 381.428 3.239 50 30 GGEARM CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCOCC2)C1=O ZINC000022625769 521448618 /nfs/dbraw/zinc/44/86/18/521448618.db2.gz SRWJGRXYSXHBJK-MOSHPQCFSA-N -1 0 381.428 3.239 50 30 GGEARM CCNC(=S)N=NCc1cc(Br)cc(Br)c1[O-] ZINC000012374315 521508947 /nfs/dbraw/zinc/50/89/47/521508947.db2.gz PZLNDRPABDGZQI-RZNTYIFUSA-N -1 0 381.093 3.146 50 30 GGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1 ZINC000102716742 523377208 /nfs/dbraw/zinc/37/72/08/523377208.db2.gz FBNQRXBTTVJODG-GHNGSUTGSA-N -1 0 391.383 3.013 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 ZINC000102865840 523788859 /nfs/dbraw/zinc/78/88/59/523788859.db2.gz VRBIHYCWNMAFRR-LFVOPCPISA-N -1 0 381.428 3.072 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 ZINC000102925464 523789051 /nfs/dbraw/zinc/78/90/51/523789051.db2.gz RGAIXBNWXJMLQG-GROYHEBESA-N -1 0 387.819 3.114 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000102856502 523789253 /nfs/dbraw/zinc/78/92/53/523789253.db2.gz VKMZLHOYMHLTLI-LFVOPCPISA-N -1 0 381.428 3.072 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000102856501 523789342 /nfs/dbraw/zinc/78/93/42/523789342.db2.gz VKMZLHOYMHLTLI-WOOAAIBNSA-N -1 0 381.428 3.072 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@H]1c1ccccc1 ZINC000102541821 523789372 /nfs/dbraw/zinc/78/93/72/523789372.db2.gz RNHWRCDFSRXSCJ-LFVOPCPISA-N -1 0 381.428 3.072 50 30 GGEARM COc1ccc(C2=NOC(=O)C2=Cc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000012372223 523879503 /nfs/dbraw/zinc/87/95/03/523879503.db2.gz QSLBBLWGXPMUEO-PDGQHHTCSA-N -1 0 375.384 3.239 50 30 GGEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(OC(C)=O)c(OC)c1 ZINC000005789513 524277183 /nfs/dbraw/zinc/27/71/83/524277183.db2.gz IVWBZDWNZPBERX-RGVLZGJSSA-N -1 0 398.444 3.432 50 30 GGEARM COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCC(=O)[O-] ZINC000019904219 524747778 /nfs/dbraw/zinc/74/77/78/524747778.db2.gz JKBLFFSMYXUFHE-LJQANCHMSA-N -1 0 395.411 3.057 50 30 GGEARM COc1ccc(S(=O)(=O)N/N=C(\C)c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000017079437 525015476 /nfs/dbraw/zinc/01/54/76/525015476.db2.gz VWJIXWJVECCISG-GIJQJNRQSA-N -1 0 389.260 3.410 50 30 GGEARM Cc1cc([O-])c(CN2C[C@@H](C)O[C@H](C)C2)c2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000094993337 525319145 /nfs/dbraw/zinc/31/91/45/525319145.db2.gz JHOVDKNRNMUVIR-SKKKSHNUSA-N -1 0 380.444 3.321 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2cccc(F)c2)cc1 ZINC000102928799 525941037 /nfs/dbraw/zinc/94/10/37/525941037.db2.gz HPQLMSFOPOXKIH-WOOAAIBNSA-N -1 0 397.402 3.421 50 30 GGEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@@H]2c2ccc(F)cc2)cc1 ZINC000019904228 526020929 /nfs/dbraw/zinc/02/09/29/526020929.db2.gz OJAYNXZTRFOAJT-GOSISDBHSA-N -1 0 383.375 3.187 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccccc2F)cc1 ZINC000019904234 526022935 /nfs/dbraw/zinc/02/29/35/526022935.db2.gz NTIDWGLOWFXHML-SFHVURJKSA-N -1 0 383.375 3.187 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000102869999 526354817 /nfs/dbraw/zinc/35/48/17/526354817.db2.gz WECFSJMUQYUOLX-SXWSKBOKSA-N -1 0 385.376 3.205 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000102870001 526355143 /nfs/dbraw/zinc/35/51/43/526355143.db2.gz WECFSJMUQYUOLX-MRPLLJTBSA-N -1 0 385.376 3.205 50 30 GGEARM O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccco1 ZINC000096336109 526824411 /nfs/dbraw/zinc/82/44/11/526824411.db2.gz ZBYYFGHGLJKIAK-AWEZNQCLSA-N -1 0 397.368 3.427 50 30 GGEARM N=C(NN=Cc1cc(Br)cc(Br)c1[O-])c1ccccn1 ZINC000020027317 526824993 /nfs/dbraw/zinc/82/49/93/526824993.db2.gz DDSCLIMKCHDUBT-WSVATBPTSA-N -1 0 398.058 3.261 50 30 GGEARM O=C1C(=O)N(CCO)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102880862 526952620 /nfs/dbraw/zinc/95/26/20/526952620.db2.gz QZEMQWZRJSBIRF-UYTDBDHRSA-N -1 0 392.238 3.407 50 30 GGEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102799905 526957583 /nfs/dbraw/zinc/95/75/83/526957583.db2.gz LWSRPJLLMVLTNA-IDTYTIONSA-N -1 0 381.388 3.304 50 30 GGEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Cl)c(Cl)c2)c1=O ZINC000100006245 527110161 /nfs/dbraw/zinc/11/01/61/527110161.db2.gz FWMNYMLKSYBLLD-KGENOOAVSA-N -1 0 392.271 3.251 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000102859218 527584913 /nfs/dbraw/zinc/58/49/13/527584913.db2.gz RRKNLPYQTAYWQJ-SELCWUDQSA-N -1 0 383.375 3.112 50 30 GGEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000019925524 527608084 /nfs/dbraw/zinc/60/80/84/527608084.db2.gz XJKSHQQCHUKJRI-INIZCTEOSA-N -1 0 389.766 3.142 50 30 GGEARM CCC(=O)N1CCN(c2ccc(/N=C/c3cccc([N+](=O)[O-])c3[O-])cc2)CC1 ZINC000006308231 535308679 /nfs/dbraw/zinc/30/86/79/535308679.db2.gz DWEKLIBRXVOVRK-KGENOOAVSA-N -1 0 382.420 3.110 50 30 GGEARM Cc1cc(NN=Cc2cc(Cl)cc(Cl)c2[O-])nc(N2CCOCC2)n1 ZINC000004811417 564207470 /nfs/dbraw/zinc/20/74/70/564207470.db2.gz SADDIANSZYICMU-DJKKODMXSA-N -1 0 382.251 3.080 50 30 GGEARM Cc1cc([O-])c(C(=O)/C=C/c2cccc(I)c2)c(=O)o1 ZINC000004949674 564210561 /nfs/dbraw/zinc/21/05/61/564210561.db2.gz QSSCQUNRBORNFM-AATRIKPKSA-N -1 0 382.153 3.155 50 30 GGEARM CSC1=N/C(=C\c2cc(Br)ccc2OCC(=O)[O-])C(=O)S1 ZINC000005101952 564212683 /nfs/dbraw/zinc/21/26/83/564212683.db2.gz ZMUMRGGIBJPWNO-UITAMQMPSA-N -1 0 388.264 3.246 50 30 GGEARM C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000012342649 564267338 /nfs/dbraw/zinc/26/73/38/564267338.db2.gz AMCYLDLTRXKCTD-IZZDOVSWSA-N -1 0 386.212 3.126 50 30 GGEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000001450314 570226331 /nfs/dbraw/zinc/22/63/31/570226331.db2.gz JDDQDKAMGZNOKR-KRWDZBQOSA-N -1 0 380.356 3.368 50 30 GGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O ZINC000012343690 570237123 /nfs/dbraw/zinc/23/71/23/570237123.db2.gz NUUKFQABDGDDIR-ATVHPVEESA-N -1 0 380.375 3.053 50 30 GGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccncc2)cc1 ZINC000006275839 570240099 /nfs/dbraw/zinc/24/00/99/570240099.db2.gz JGKKDCUBOCWJET-SFHVURJKSA-N -1 0 391.383 3.170 50 30 GGEARM COc1cccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)c1 ZINC000020573542 570268828 /nfs/dbraw/zinc/26/88/28/570268828.db2.gz PKNRLZAVRGSPNB-MOSHPQCFSA-N -1 0 394.471 3.073 50 30 GGEARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccc(F)c(Cl)c1 ZINC000004738546 570399841 /nfs/dbraw/zinc/39/98/41/570399841.db2.gz MFMYBGKJUCMJAJ-UKWOGYLFSA-N -1 0 377.734 3.220 50 30 GGEARM CCOc1ccc(-c2n[nH]c(=S)n2NN=Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000006892529 570498615 /nfs/dbraw/zinc/49/86/15/570498615.db2.gz MVDYSARMXIGAKA-YBFXNURJSA-N -1 0 383.433 3.282 50 30 GGEARM N#Cc1c(SCC(=O)Nc2cc(F)ccc2F)sc2c1[nH]c(=O)cc2[O-] ZINC000004945434 570499000 /nfs/dbraw/zinc/49/90/00/570499000.db2.gz WDSAONFZPQDKTK-UHFFFAOYSA-N -1 0 393.396 3.176 50 30 GGEARM Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3F)[n-]c(=O)c2C#N)cc1 ZINC000005238303 570524448 /nfs/dbraw/zinc/52/44/48/570524448.db2.gz FZKQCKZOAGIKJO-UHFFFAOYSA-N -1 0 394.431 3.487 50 30 GGEARM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000002967250 570525613 /nfs/dbraw/zinc/52/56/13/570525613.db2.gz OCUOPGYEWAAIOL-CQSZACIVSA-N -1 0 399.453 3.391 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000009435987 570558474 /nfs/dbraw/zinc/55/84/74/570558474.db2.gz XIQQWDURRZEPBZ-CQSZACIVSA-N -1 0 385.376 3.362 50 30 GGEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000006813015 570616973 /nfs/dbraw/zinc/61/69/73/570616973.db2.gz MUVPQAFQDFJUAU-QGZVFWFLSA-N -1 0 385.803 3.311 50 30 GGEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@H]2c2ccc(Cl)cc2)cc1 ZINC000006812935 570617036 /nfs/dbraw/zinc/61/70/36/570617036.db2.gz MUVPQAFQDFJUAU-KRWDZBQOSA-N -1 0 385.803 3.311 50 30 GGEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000012631687 570693272 /nfs/dbraw/zinc/69/32/72/570693272.db2.gz DWMMBCBRCFISLX-BLRPHQBRSA-N -1 0 397.456 3.365 50 30 GGEARM CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000012631683 570693320 /nfs/dbraw/zinc/69/33/20/570693320.db2.gz DWMMBCBRCFISLX-HZSHHLKBSA-N -1 0 397.456 3.365 50 30 GGEARM C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccccc1 ZINC000005880832 570801034 /nfs/dbraw/zinc/80/10/34/570801034.db2.gz SFSTVFJHDYZERZ-ZDUSSCGKSA-N -1 0 376.441 3.428 50 30 GGEARM CCN(CC)C(=O)c1sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])c(C#N)c1C ZINC000005952361 570808220 /nfs/dbraw/zinc/80/82/20/570808220.db2.gz NYEKCYJXBMZRQG-QWHCGFSZSA-N -1 0 389.477 3.016 50 30 GGEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1 ZINC000101358683 570819802 /nfs/dbraw/zinc/81/98/02/570819802.db2.gz VGPHLZDEWAMPLW-SDNWHVSQSA-N -1 0 380.429 3.086 50 30 GGEARM N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2[O-])C1=O ZINC000004689772 570828580 /nfs/dbraw/zinc/82/85/80/570828580.db2.gz LPYRAORKJLPDJG-OVCLIPMQSA-N -1 0 381.369 3.409 50 30 GGEARM N#Cc1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)cc1 ZINC000004545308 570852850 /nfs/dbraw/zinc/85/28/50/570852850.db2.gz BNFCYBWCLNASPQ-LDADJPATSA-N -1 0 383.363 3.485 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccc(O)cc2)no1 ZINC000006428296 570908017 /nfs/dbraw/zinc/90/80/17/570908017.db2.gz HOEZMBJJEBSCAQ-QGZVFWFLSA-N -1 0 380.356 3.373 50 30 GGEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccco1 ZINC000004723793 571042675 /nfs/dbraw/zinc/04/26/75/571042675.db2.gz DGWWLQVWPYEYOW-UHFFFAOYSA-N -1 0 384.417 3.153 50 30 GGEARM COc1ccccc1-c1n[n-]c(=S)n1N=Cc1cc(OC)c(O)c(OC)c1 ZINC000002419645 1398310340 /nfs/dbraw/zinc/31/03/40/1398310340.db2.gz CWXJNATVOOSHHJ-VXLYETTFSA-N -1 0 386.433 3.221 50 30 GGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(C)c1)O2 ZINC000002441806 1398311102 /nfs/dbraw/zinc/31/11/02/1398311102.db2.gz XIKSXCBBLSUCMM-STZFKDTASA-N -1 0 397.471 3.412 50 30 GGEARM Cc1nnc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)s1 ZINC000002746380 1398317894 /nfs/dbraw/zinc/31/78/94/1398317894.db2.gz SGYAVJFQNPZTAY-VIFPVBQESA-N -1 0 398.473 3.000 50 30 GGEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000002889328 1398321361 /nfs/dbraw/zinc/32/13/61/1398321361.db2.gz HNYJCDBDGNHXFS-FOWTUZBSSA-N -1 0 394.452 3.091 50 30 GGEARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NN=Cc3ccc([N+](=O)[O-])cc3)cc21 ZINC000004311219 1398391639 /nfs/dbraw/zinc/39/16/39/1398391639.db2.gz JFHNVOKTNLQAHR-ZVBGSRNCSA-N -1 0 398.350 3.213 50 30 GGEARM O=[N+]([O-])c1[nH]cnc1[N-]N=C1C(=Nc2ccccc2)NN=C1Nc1ccccc1 ZINC000008694913 1398843974 /nfs/dbraw/zinc/84/39/74/1398843974.db2.gz MCRKALUPJVOXQZ-UHFFFAOYSA-N -1 0 389.379 3.036 50 30 GGEARM O=C(C=Cc1ccc(Cl)cc1)c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O ZINC000009108962 1398853864 /nfs/dbraw/zinc/85/38/64/1398853864.db2.gz NGYOJHNMRXVBBT-DHZHZOJOSA-N -1 0 396.830 3.034 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc(N(C)C)cc2)no1 ZINC000009460845 1398859143 /nfs/dbraw/zinc/85/91/43/1398859143.db2.gz JAJOVFDHBULSGV-SFHVURJKSA-N -1 0 393.399 3.425 50 30 GGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000009679078 1398863044 /nfs/dbraw/zinc/86/30/44/1398863044.db2.gz RWDCOJYHKUBXGN-KNTRCKAVSA-N -1 0 382.336 3.002 50 30 GGEARM CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@@H]2Oc3c(cccc3CCCC(=O)[O-])[C@H]12 ZINC000027642596 1400070431 /nfs/dbraw/zinc/07/04/31/1400070431.db2.gz CTPOHARTNNSRSR-RDCAGTMTSA-N -1 0 398.499 3.286 50 30 in-man GGEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)NCc1cccnc1N(C)C1CCCCC1 ZINC000067432831 1409116397 /nfs/dbraw/zinc/11/63/97/1409116397.db2.gz YOTHIJKERYAPFW-UHFFFAOYSA-N -1 0 379.464 3.061 50 30 GGEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000096115479 1410323818 /nfs/dbraw/zinc/32/38/18/1410323818.db2.gz JUKOHEORAVHSDK-QGZVFWFLSA-N -1 0 394.427 3.050 50 30 biogenic GGEARM COC(=O)C[C@@H](c1ccc(OC)cc1OC)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217838713 1433364534 /nfs/dbraw/zinc/36/45/34/1433364534.db2.gz JQRWTBCLFUGRTH-INIZCTEOSA-N -1 0 396.395 3.242 50 30 biogenic GGEARM COC(=O)C[C@H](c1ccc(OC)c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217790334 1433364675 /nfs/dbraw/zinc/36/46/75/1433364675.db2.gz LCBKSVANHJOMQS-OAHLLOKOSA-N -1 0 396.395 3.242 50 30 biogenic GGEARM N#CCCn1c(=O)c(C(=O)NCCc2cccc(Cl)c2)c([O-])c2ccccc21 ZINC000170624792 231028247 /nfs/dbraw/zinc/02/82/47/231028247.db2.gz PIVCXIWQGDQXBZ-UHFFFAOYSA-N -1 0 395.846 3.247 50 30 GGEARM Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ncc[nH]1)C1=C(CCCC1=O)N2 ZINC000018199202 210217051 /nfs/dbraw/zinc/21/70/51/210217051.db2.gz FPINKJKVZDIUQA-GOSISDBHSA-N -1 0 389.415 3.167 50 30 GGEARM O=C([O-])c1ccccc1[C@@H]1C2C(=O)C[C@H](c3cccs3)CC2=Nc2ncnn21 ZINC000018196363 210216455 /nfs/dbraw/zinc/21/64/55/210216455.db2.gz XGTBKDMGDFDMNO-ADLMAVQZSA-N -1 0 392.440 3.454 50 30 GGEARM C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097942928 529840471 /nfs/dbraw/zinc/84/04/71/529840471.db2.gz GMDGDPMNUQLIPP-UHFFFAOYSA-N -1 0 377.100 3.471 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccc(O)cc2)no1 ZINC000013161725 210052777 /nfs/dbraw/zinc/05/27/77/210052777.db2.gz HOEZMBJJEBSCAQ-KRWDZBQOSA-N -1 0 380.356 3.373 50 30 GGEARM COC(=O)c1cccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1 ZINC000013111432 210052146 /nfs/dbraw/zinc/05/21/46/210052146.db2.gz LPYLVGFGBYWOTJ-UHFFFAOYSA-N -1 0 377.425 3.387 50 30 GGEARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)c1 ZINC000004703301 209514301 /nfs/dbraw/zinc/51/43/01/209514301.db2.gz FAPGHHDNEAPLKI-XDHOZWIPSA-N -1 0 398.422 3.448 50 30 GGEARM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000002967245 209403451 /nfs/dbraw/zinc/40/34/51/209403451.db2.gz OCUOPGYEWAAIOL-AWEZNQCLSA-N -1 0 399.453 3.391 50 30 GGEARM O=c1c(C=NCc2ccco2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000002490590 209366446 /nfs/dbraw/zinc/36/64/46/209366446.db2.gz ZSNRFTKISJESAM-AWQFTUOYSA-N -1 0 380.282 3.305 50 30 GGEARM COc1ccc(CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000002753956 209381918 /nfs/dbraw/zinc/38/19/18/209381918.db2.gz VLLJJJGOUHIKJE-UHFFFAOYSA-N -1 0 377.256 3.195 50 30 GGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1C)O2 ZINC000002219734 209351378 /nfs/dbraw/zinc/35/13/78/209351378.db2.gz QDUSVKGCABWJAQ-STZFKDTASA-N -1 0 397.471 3.412 50 30 GGEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000009763888 209323915 /nfs/dbraw/zinc/32/39/15/209323915.db2.gz HXGVTJXHLMHAEH-SFHVURJKSA-N -1 0 376.368 3.466 50 30 GGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000001218166 209316259 /nfs/dbraw/zinc/31/62/59/209316259.db2.gz WZZOICIJLLNNBZ-UHFFFAOYSA-N -1 0 397.796 3.166 50 30 GGEARM COc1ccccc1[C@H]1C(=C([O-])c2ccco2)C(=O)C(=O)N1c1cc(C)on1 ZINC000001108800 209301236 /nfs/dbraw/zinc/30/12/36/209301236.db2.gz KRNXHYVPMUDSSR-KRWDZBQOSA-N -1 0 380.356 3.368 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccccc2)cc1 ZINC000000846403 209271639 /nfs/dbraw/zinc/27/16/39/209271639.db2.gz VCVJTMAUNRFBTN-LJQANCHMSA-N -1 0 379.412 3.438 50 30 GGEARM CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-] ZINC000064624517 212075018 /nfs/dbraw/zinc/07/50/18/212075018.db2.gz AYGOSKULTISFCW-KSZLIROESA-N -1 0 397.493 3.236 50 30 in-vitro,metabolite GGEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c2ccccc21 ZINC000000687263 209166150 /nfs/dbraw/zinc/16/61/50/209166150.db2.gz RBBQURQAOSNHJW-QGOAFFKASA-N -1 0 399.475 3.414 50 30 GGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(OC)c1O ZINC000004703315 209140376 /nfs/dbraw/zinc/14/03/76/209140376.db2.gz RICGIMCCIGFNBM-GZTJUZNOSA-N -1 0 392.411 3.104 50 30 GGEARM O=C([O-])[C@@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccccc1 ZINC000004694025 209140285 /nfs/dbraw/zinc/14/02/85/209140285.db2.gz VUFXIFVXJQZMAA-FQEVSTJZSA-N -1 0 377.440 3.289 50 30 GGEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000018355027 211720617 /nfs/dbraw/zinc/72/06/17/211720617.db2.gz JQGIYLRYFYGZBN-LJQANCHMSA-N -1 0 395.411 3.057 50 30 GGEARM CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C(=O)[O-])cc2)n2ncc(C#N)c2N1 ZINC000008991895 211602023 /nfs/dbraw/zinc/60/20/23/211602023.db2.gz VHYGMDJJVBEIIE-LJQANCHMSA-N -1 0 399.410 3.381 50 30 GGEARM C=CCOC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002572444 211467665 /nfs/dbraw/zinc/46/76/65/211467665.db2.gz FBNFRRNBFASDKS-LJQANCHMSA-N -1 0 395.411 3.098 50 30 GGEARM O=C([O-])C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F ZINC000100912143 211392080 /nfs/dbraw/zinc/39/20/80/211392080.db2.gz ZSVYXJMXQZLEJV-UHFFFAOYSA-N -1 0 375.065 3.003 50 30 GGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000100532664 211388435 /nfs/dbraw/zinc/38/84/35/211388435.db2.gz RWDCOJYHKUBXGN-MNDPQUGUSA-N -1 0 382.336 3.002 50 30 GGEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@H](c2n[nH]cc2-c2ccccc2)C1 ZINC000067847140 211024266 /nfs/dbraw/zinc/02/42/66/211024266.db2.gz UUCLWFPLBZOQKA-INIZCTEOSA-N -1 0 387.443 3.377 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1/C=C/c1ccccc1 ZINC000019880386 210304685 /nfs/dbraw/zinc/30/46/85/210304685.db2.gz CDWZLRMCWHZLFT-JKGDOXCYSA-N -1 0 391.423 3.470 50 30 GGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1 ZINC000001111972 518478597 /nfs/dbraw/zinc/47/85/97/518478597.db2.gz KBGUIUQARTUUBW-NSHDSACASA-N -1 0 396.852 3.411 50 30 GGEARM C=CCNC(=S)N=NCc1cc(Br)cc(Br)c1[O-] ZINC000012363491 518823055 /nfs/dbraw/zinc/82/30/55/518823055.db2.gz YHVZPGMZFWIXGH-UUASQNMZSA-N -1 0 393.104 3.313 50 30 GGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)C1=O ZINC000012363510 518839062 /nfs/dbraw/zinc/83/90/62/518839062.db2.gz CMOYQMRWMAWJPS-ATVHPVEESA-N -1 0 380.375 3.053 50 30 GGEARM C=CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000015010924 518842659 /nfs/dbraw/zinc/84/26/59/518842659.db2.gz CMVVTRLOBMKOAJ-GHXNOFRVSA-N -1 0 383.809 3.034 50 30 GGEARM C=CCNc1[n-]n2c(nc(C)cc2=O)c1-c1nc(-c2ccc(Cl)cc2)no1 ZINC000057354752 518965815 /nfs/dbraw/zinc/96/58/15/518965815.db2.gz MHWJFCVKECMLRG-UHFFFAOYSA-N -1 0 382.811 3.299 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccn2)s1 ZINC000013721324 519889059 /nfs/dbraw/zinc/88/90/59/519889059.db2.gz MEAZGXLBKKUOGZ-CQSZACIVSA-N -1 0 396.428 3.432 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccn2)s1 ZINC000102736520 519889158 /nfs/dbraw/zinc/88/91/58/519889158.db2.gz BCDKOKJMEBXZGZ-MRPLLJTBSA-N -1 0 396.428 3.276 50 30 GGEARM CCCNC(=O)c1c(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cnn1C ZINC000002798071 519897512 /nfs/dbraw/zinc/89/75/12/519897512.db2.gz VJNUNFXBVPBYNA-SSDVNMTOSA-N -1 0 380.404 3.269 50 30 GGEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ncccn2)cc1 ZINC000102803046 521234648 /nfs/dbraw/zinc/23/46/48/521234648.db2.gz PITGZPHOQKQNHB-GROYHEBESA-N -1 0 391.383 3.095 50 30 GGEARM CCCCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2c(Cl)cccc2Cl)c1=O ZINC000017014350 521354887 /nfs/dbraw/zinc/35/48/87/521354887.db2.gz PGSXRJCSWQGDQK-BQYQJAHWSA-N -1 0 383.231 3.245 50 30 GGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccc(C)c2)O3)CC1 ZINC000020518823 521687716 /nfs/dbraw/zinc/68/77/16/521687716.db2.gz MXAWJJVJDOFBJW-STZFKDTASA-N -1 0 378.472 3.454 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000102883259 523789388 /nfs/dbraw/zinc/78/93/88/523789388.db2.gz RTZQFSLQFCCVPI-WOOAAIBNSA-N -1 0 399.418 3.211 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 ZINC000102497543 523789601 /nfs/dbraw/zinc/78/96/01/523789601.db2.gz BOMZGFJQGLEWHK-LFVOPCPISA-N -1 0 381.428 3.072 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102925466 523789694 /nfs/dbraw/zinc/78/96/94/523789694.db2.gz RGAIXBNWXJMLQG-HVESIFNPSA-N -1 0 387.819 3.114 50 30 GGEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(Cl)cc2)O3)CC1 ZINC000022575475 523909975 /nfs/dbraw/zinc/90/99/75/523909975.db2.gz UHEQQBPYLSJKDT-UNOMPAQXSA-N -1 0 384.863 3.409 50 30 GGEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102721611 524169570 /nfs/dbraw/zinc/16/95/70/524169570.db2.gz HVPKZQNWJUNXJP-HVESIFNPSA-N -1 0 380.356 3.211 50 30 GGEARM COc1ccccc1/C=C1/Oc2c(c(C)cc([O-])c2CN2CCOCC2)C1=O ZINC000037857512 524322723 /nfs/dbraw/zinc/32/27/23/524322723.db2.gz VBWWMKZICGPRRM-XDHOZWIPSA-N -1 0 381.428 3.158 50 30 GGEARM COc1ccccc1[C@@H]1C(=C([O-])c2ccco2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102721372 524744210 /nfs/dbraw/zinc/74/42/10/524744210.db2.gz IPAIFWLWBNFNBA-GROYHEBESA-N -1 0 380.356 3.211 50 30 GGEARM COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCC(=O)[O-] ZINC000019904217 524802035 /nfs/dbraw/zinc/80/20/35/524802035.db2.gz JKBLFFSMYXUFHE-IBGZPJMESA-N -1 0 395.411 3.057 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102805285 525046511 /nfs/dbraw/zinc/04/65/11/525046511.db2.gz LCARDSVCOURTCI-UYTDBDHRSA-N -1 0 395.327 3.111 50 30 GGEARM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000019788906 525225078 /nfs/dbraw/zinc/22/50/78/525225078.db2.gz PASUONHXMSCAPM-LJQANCHMSA-N -1 0 395.411 3.138 50 30 GGEARM COc1cccc(C(=O)O/N=C2\C[C@H]([N-]C(=O)C(F)(F)F)c3ccsc32)c1 ZINC000001390622 525837659 /nfs/dbraw/zinc/83/76/59/525837659.db2.gz AKWPZSQPRJNJRY-GLXUHCQUSA-N -1 0 398.362 3.441 50 30 GGEARM C[C@@H](Oc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1)C(=O)[O-] ZINC000012363886 525918235 /nfs/dbraw/zinc/91/82/35/525918235.db2.gz IXRQBLBZXCUSNC-CNRHGSOZSA-N -1 0 398.440 3.004 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccccc2)cc1 ZINC000102520177 525940773 /nfs/dbraw/zinc/94/07/73/525940773.db2.gz VMRACLSWOUZLOP-LFVOPCPISA-N -1 0 379.412 3.282 50 30 GGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2cccc(F)c2)cc1 ZINC000102928803 525941096 /nfs/dbraw/zinc/94/10/96/525941096.db2.gz HPQLMSFOPOXKIH-LFVOPCPISA-N -1 0 397.402 3.421 50 30 GGEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2cccc(F)c2)cc1 ZINC000019904238 526022066 /nfs/dbraw/zinc/02/20/66/526022066.db2.gz GLYPRRKFJYFDNZ-SFHVURJKSA-N -1 0 383.375 3.187 50 30 GGEARM Cc1ccc(C(=O)C2C(=O)C(=O)N(CCC(=O)[O-])[C@H]2c2ccc(C)cc2)cc1 ZINC000019904207 526022865 /nfs/dbraw/zinc/02/28/65/526022865.db2.gz BHJNMYCQSOGRCY-IBGZPJMESA-N -1 0 379.412 3.356 50 30 GGEARM Cc1cc(=O)[nH]c(NN=C(N=Nc2ccc(C(=O)[O-])cc2)c2ccccc2)n1 ZINC000036594795 526119464 /nfs/dbraw/zinc/11/94/64/526119464.db2.gz LYGOOYSZLYPAOV-IJDGQVCGSA-N -1 0 376.376 3.334 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccccc1 ZINC000017206043 526270062 /nfs/dbraw/zinc/27/00/62/526270062.db2.gz BUZFOHOWVMKMOJ-KRWDZBQOSA-N -1 0 375.359 3.399 50 30 GGEARM Cc1nnc(/N=C(\[O-])c2c(O)c3c(n(Cc4ccccc4)c2=O)CCCC3)s1 ZINC000017027894 526322780 /nfs/dbraw/zinc/32/27/80/526322780.db2.gz ICQIMMSWFSHUMM-UHFFFAOYSA-N -1 0 396.472 3.277 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccnc2)s1 ZINC000013692641 526354495 /nfs/dbraw/zinc/35/44/95/526354495.db2.gz DDIAOLUNWUOLAW-ZDUSSCGKSA-N -1 0 384.442 3.086 50 30 GGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(F)cc2)s1 ZINC000102894696 526354796 /nfs/dbraw/zinc/35/47/96/526354796.db2.gz QUVFGEYRXZAAAG-SXWSKBOKSA-N -1 0 385.376 3.205 50 30 GGEARM O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccco1 ZINC000096336108 526824863 /nfs/dbraw/zinc/82/48/63/526824863.db2.gz ZBYYFGHGLJKIAK-CQSZACIVSA-N -1 0 397.368 3.427 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1 ZINC000102930706 526957010 /nfs/dbraw/zinc/95/70/10/526957010.db2.gz UAQHDNPYQJILLG-HVESIFNPSA-N -1 0 393.349 3.381 50 30 GGEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1cccs1 ZINC000102803316 526957223 /nfs/dbraw/zinc/95/72/23/526957223.db2.gz FPFDUJBVDMFXKF-REQDGWNSSA-N -1 0 387.417 3.365 50 30 GGEARM NC(=O)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1 ZINC000101387363 527056062 /nfs/dbraw/zinc/05/60/62/527056062.db2.gz AIPDKLNTSNMWKE-LKUDQCMESA-N -1 0 383.411 3.005 50 30 GGEARM Cn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCOCC3)C2=O)c2ccccc21 ZINC000028182425 527144649 /nfs/dbraw/zinc/14/46/49/527144649.db2.gz ZGKLGHJVYWODEQ-MTJSOVHGSA-N -1 0 390.439 3.332 50 30 GGEARM O=[N+]([O-])c1cc(C=NNc2ccc(Br)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000038185618 527326211 /nfs/dbraw/zinc/32/62/11/527326211.db2.gz HTYOHIRXSGLQQO-VIZOYTHASA-N -1 0 381.142 3.417 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000019848792 527584331 /nfs/dbraw/zinc/58/43/31/527584331.db2.gz LZQBWASLMFRJOO-SFHVURJKSA-N -1 0 383.375 3.269 50 30 GGEARM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(/N=C/c2ccccc2OC)cc1 ZINC000004502116 528520544 /nfs/dbraw/zinc/52/05/44/528520544.db2.gz YAQZBUMQZDLVDS-KGENOOAVSA-N -1 0 389.477 3.234 50 30 GGEARM CCc1nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[n-]c(=O)c1C#N ZINC000005239025 564214759 /nfs/dbraw/zinc/21/47/59/564214759.db2.gz OAGSVPOHBPNWEA-SNVBAGLBSA-N -1 0 376.869 3.285 50 30 GGEARM O=C([O-])CS/C(=N/c1cccc(Cl)c1)NS(=O)(=O)c1ccccc1 ZINC000006013585 564220470 /nfs/dbraw/zinc/22/04/70/564220470.db2.gz HJIBJAMQFWZPNG-UHFFFAOYSA-N -1 0 384.866 3.124 50 30 GGEARM N=c1[n-]n(C(=O)c2ccccc2)c(N)c1N=Nc1ccc(Cl)cc1Cl ZINC000018151966 564301469 /nfs/dbraw/zinc/30/14/69/564301469.db2.gz PFCSKBHZTNYRGZ-DALDUQHESA-N -1 0 375.219 3.376 50 30 GGEARM Cc1ccc(S(=O)([O-])=NC(=O)N(C2=NCCS2)c2ccccc2)cc1 ZINC000026508968 564346383 /nfs/dbraw/zinc/34/63/83/564346383.db2.gz MWRKTOCZWJOZBR-UHFFFAOYSA-N -1 0 375.475 3.207 50 30 GGEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc(OC)c1OC(C)=O ZINC000001305566 570260400 /nfs/dbraw/zinc/26/04/00/570260400.db2.gz LFTVOKFSDVXOLA-GIJQJNRQSA-N -1 0 388.405 3.025 50 30 GGEARM O=C([O-])C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)N(c2ccc(O)cc2)C1=O ZINC000006133007 570276307 /nfs/dbraw/zinc/27/63/07/570276307.db2.gz UBMDNGZRWUVUFR-KHXQKPHCSA-N -1 0 395.440 3.371 50 30 GGEARM Cc1ccc(S(=O)(=O)[N-]c2c(C#N)cnn2-c2ccc3ccccc3n2)cc1 ZINC000012239270 570276868 /nfs/dbraw/zinc/27/68/68/570276868.db2.gz YWHWBNXIIDKLPD-UHFFFAOYSA-N -1 0 389.440 3.401 50 30 GGEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])n3ccccc3nc2=O)cc1 ZINC000205949551 570328237 /nfs/dbraw/zinc/32/82/37/570328237.db2.gz CROFTXNPTCXKAN-QGZVFWFLSA-N -1 0 394.427 3.050 50 30 GGEARM C[C@H](CC(=O)OCc1cccc(C#N)c1)CC1=Nc2ccccc2S(=O)(=O)[N-]1 ZINC000575616635 570357260 /nfs/dbraw/zinc/35/72/60/570357260.db2.gz VBRQIIUICDWVSC-AWEZNQCLSA-N -1 0 397.456 3.040 50 30 GGEARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(NN=Cc3ccccc3[N+](=O)[O-])cc21 ZINC000005061341 570427627 /nfs/dbraw/zinc/42/76/27/570427627.db2.gz GAIDPETYEYWZET-ZVBGSRNCSA-N -1 0 398.350 3.213 50 30 GGEARM N#CC(=NNc1ccccc1[N+](=O)[O-])c1nc(=O)c2c3ccccc3sc2[n-]1 ZINC000005297561 570433281 /nfs/dbraw/zinc/43/32/81/570433281.db2.gz GUHXLZMIFGDGSW-FSJBWODESA-N -1 0 390.384 3.386 50 30 GGEARM CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@@H]2Oc3c(cccc3CCCC(=O)[O-])[C@@H]12 ZINC000245204527 570458799 /nfs/dbraw/zinc/45/87/99/570458799.db2.gz CTPOHARTNNSRSR-LMYMANNWSA-N -1 0 398.499 3.286 50 30 in-man GGEARM Cc1ccc2nc(-c3ccc(NN=C4C(=O)[N-]C(=S)NC4=O)cc3)sc2c1 ZINC000005885194 570460057 /nfs/dbraw/zinc/46/00/57/570460057.db2.gz BBBITFDAJYZXCC-UHFFFAOYSA-N -1 0 395.469 3.411 50 30 GGEARM C=CCOC(=O)[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002565873 570486549 /nfs/dbraw/zinc/48/65/49/570486549.db2.gz ZJMVIWUCCRKNHY-IBGZPJMESA-N -1 0 395.411 3.098 50 30 GGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1 ZINC000005184831 570497354 /nfs/dbraw/zinc/49/73/54/570497354.db2.gz OKBWCKMQBKCTHQ-SFHVURJKSA-N -1 0 391.383 3.170 50 30 GGEARM CCCN(CCC)C(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000005238288 570524334 /nfs/dbraw/zinc/52/43/34/570524334.db2.gz WWSZRKRDWUASPI-UHFFFAOYSA-N -1 0 384.505 3.358 50 30 GGEARM Cc1cc(C)c(C#N)c([N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)c1 ZINC000005363763 570563215 /nfs/dbraw/zinc/56/32/15/570563215.db2.gz DDGGZDMTGHCCIR-UHFFFAOYSA-N -1 0 391.836 3.074 50 30 GGEARM N#Cc1ccccc1COc1ccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1 ZINC000006884566 570679021 /nfs/dbraw/zinc/67/90/21/570679021.db2.gz MNFLSQGVSMSPEX-JXMROGBWSA-N -1 0 390.355 3.005 50 30 GGEARM N#Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000000959239 570739211 /nfs/dbraw/zinc/73/92/11/570739211.db2.gz RQVAIISLJHHQDY-UHFFFAOYSA-N -1 0 384.442 3.068 50 30 GGEARM COc1ccc(/C=N/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc1 ZINC000004480955 570804071 /nfs/dbraw/zinc/80/40/71/570804071.db2.gz ZNMVGHHYRVOWAY-ANDUYWROSA-N -1 0 383.429 3.008 50 30 GGEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102731354 570859463 /nfs/dbraw/zinc/85/94/63/570859463.db2.gz NQZFKRUOJWLELJ-HVESIFNPSA-N -1 0 380.356 3.211 50 30 GGEARM O=c1[nH]c([O-])c(C=Nc2cccc3ccccc32)c(=O)n1-c1ccc(F)cc1 ZINC000104228325 570898511 /nfs/dbraw/zinc/89/85/11/570898511.db2.gz MXMBMGXUMDKVDE-FSJBWODESA-N -1 0 375.359 3.274 50 30 GGEARM COc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1COCC(F)(F)F ZINC000008493052 1398834740 /nfs/dbraw/zinc/83/47/40/1398834740.db2.gz FGDKAFHMNCYVMC-DENHBWNVSA-N -1 0 396.341 3.474 50 30 GGEARM COc1ccccc1/C=C1\Oc2c(c(C)cc([O-])c2CN2CCOCC2)C1=O ZINC000020573490 1399349738 /nfs/dbraw/zinc/34/97/38/1399349738.db2.gz VBWWMKZICGPRRM-UNOMPAQXSA-N -1 0 381.428 3.158 50 30 GGEARM COC(=O)C[C@H](c1ccc(OC)cc1OC)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217838641 1433364585 /nfs/dbraw/zinc/36/45/85/1433364585.db2.gz JQRWTBCLFUGRTH-MRXNPFEDSA-N -1 0 396.395 3.242 50 30 biogenic GGEARM N#CCCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c([O-])c2ccccc21 ZINC000170624780 231028303 /nfs/dbraw/zinc/02/83/03/231028303.db2.gz CMKAWCRCJIEFHT-UHFFFAOYSA-N -1 0 381.819 3.204 50 30 GGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000001209338 212229585 /nfs/dbraw/zinc/22/95/85/212229585.db2.gz APNHGUAYFGHZBK-UHFFFAOYSA-N -1 0 397.796 3.166 50 30 GGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000001216219 212229484 /nfs/dbraw/zinc/22/94/84/212229484.db2.gz NWYHWAIRBMJCQZ-UHFFFAOYSA-N -1 0 397.796 3.166 50 30 GGEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N ZINC000000848859 212189105 /nfs/dbraw/zinc/18/91/05/212189105.db2.gz WLKNWVQEAWYUDX-PMACEKPBSA-N -1 0 387.399 3.376 50 30 GGEARM N#C[C@H](c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[n-]c2=O)cc1Cl ZINC000000607941 212164888 /nfs/dbraw/zinc/16/48/88/212164888.db2.gz XQKYUBTUOHHNDV-GFCCVEGCSA-N -1 0 391.189 3.022 50 30 investigational GGEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c[nH]c4ccccc24)O3)CC1 ZINC000022863596 212154077 /nfs/dbraw/zinc/15/40/77/212154077.db2.gz XKYCCMQBKCBXCH-MTJSOVHGSA-N -1 0 389.455 3.237 50 30 GGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(C)cc1)O2 ZINC000002358829 212144274 /nfs/dbraw/zinc/14/42/74/212144274.db2.gz UEQBSRWNDVENPF-STZFKDTASA-N -1 0 397.471 3.412 50 30 GGEARM C=CCc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc(OC)c1O ZINC000016742373 212099573 /nfs/dbraw/zinc/09/95/73/212099573.db2.gz WSYLQTFFYZOZNX-UVTDQMKNSA-N -1 0 393.486 3.195 50 30 GGEARM O=C([O-])[C@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccccc1 ZINC000004694026 212079651 /nfs/dbraw/zinc/07/96/51/212079651.db2.gz VUFXIFVXJQZMAA-HXUWFJFHSA-N -1 0 377.440 3.289 50 30 GGEARM COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)[O-] ZINC000002486836 220540201 /nfs/dbraw/zinc/54/02/01/220540201.db2.gz VWEBWTPQILGSRV-UHFFFAOYSA-N -1 0 398.411 3.287 50 30 GGEARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000003984725 220670052 /nfs/dbraw/zinc/67/00/52/220670052.db2.gz ZKNQSBBALRSDBQ-MRXNPFEDSA-N -1 0 394.814 3.283 50 30 GGEARM CC/N=C1\S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OC)c2)C(=O)N1CC ZINC000004513045 220724800 /nfs/dbraw/zinc/72/48/00/220724800.db2.gz PWQFJQYQIVQNEY-UGWNOKQLSA-N -1 0 398.868 3.124 50 30 GGEARM Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000008016042 221023343 /nfs/dbraw/zinc/02/33/43/221023343.db2.gz CVNXHEAJJGBSBJ-UHFFFAOYSA-N -1 0 376.441 3.348 50 30 GGEARM CN(C(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C1CCCCC1 ZINC000008015945 221024182 /nfs/dbraw/zinc/02/41/82/221024182.db2.gz OIUPMJPDGZFQIV-UHFFFAOYSA-N -1 0 382.489 3.192 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)o1 ZINC000008772191 221059120 /nfs/dbraw/zinc/05/91/20/221059120.db2.gz DGPPKNWMXJJLCB-KRWDZBQOSA-N -1 0 375.384 3.469 50 30 GGEARM CC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccco3)c(C#N)c(=O)[n-]2)cc1 ZINC000013942938 221293321 /nfs/dbraw/zinc/29/33/21/221293321.db2.gz PMOTUNSHLVNTSJ-UHFFFAOYSA-N -1 0 394.412 3.247 50 30 GGEARM CCNC(=O)[C@H]1CC(=O)N(CC)/C(=N/c2cc(Cl)c([O-])c(Cl)c2)S1 ZINC000017918536 221384698 /nfs/dbraw/zinc/38/46/98/221384698.db2.gz QUHDUMZLWDMDLC-QNPMFDGYSA-N -1 0 390.292 3.177 50 30 GGEARM COc1ccc(/N=C2\S[C@H](C(=O)[O-])CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018029127 221385937 /nfs/dbraw/zinc/38/59/37/221385937.db2.gz JOXVGGYOQNXJSI-XOMICKMZSA-N -1 0 388.420 3.441 50 30 GGEARM COc1cccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCOCC3)C2=O)c1 ZINC000020573617 533387627 /nfs/dbraw/zinc/38/76/27/533387627.db2.gz BLSSBNYUBUTMDZ-UNOMPAQXSA-N -1 0 381.428 3.158 50 30 GGEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccccc3)C1=O)CCCC2 ZINC000100244047 136189204 /nfs/dbraw/zinc/18/92/04/136189204.db2.gz GIGVWRKFFJCTPF-PTNGSMBKSA-N -1 0 392.440 3.077 50 30 GGEARM NC(=O)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)cc1 ZINC000100507792 222460213 /nfs/dbraw/zinc/46/02/13/222460213.db2.gz AIPDKLNTSNMWKE-QQTULTPQSA-N -1 0 383.411 3.005 50 30 GGEARM C=CCn1cc(-c2cc(-c3cc(CC(=O)[O-])cs3)nc(N)c2C#N)c(C)n1 ZINC000071748187 519273660 /nfs/dbraw/zinc/27/36/60/519273660.db2.gz SPRZNVQCNWJGNL-UHFFFAOYSA-N -1 0 379.445 3.249 50 30 GGEARM CC(C)c1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccnc2)s1 ZINC000102743926 519889255 /nfs/dbraw/zinc/88/92/55/519889255.db2.gz HWYLGPZXGOEDOO-MRPLLJTBSA-N -1 0 396.428 3.276 50 30 GGEARM CCCC[S+](CCCC)c1c([O-])n(CCc2ccc(F)cc2)c(=O)[n-]c1=O ZINC000004820215 521254701 /nfs/dbraw/zinc/25/47/01/521254701.db2.gz UAGKBUJPIITDJH-UHFFFAOYSA-O -1 0 395.520 3.201 50 30 GGEARM CCNC(=S)N=NCc1cc(Br)c([O-])c(Br)c1 ZINC000055416891 521509883 /nfs/dbraw/zinc/50/98/83/521509883.db2.gz QZFDHXIMYOBBAR-RZNTYIFUSA-N -1 0 381.093 3.146 50 30 GGEARM CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000038178381 521541674 /nfs/dbraw/zinc/54/16/74/521541674.db2.gz MQAHOIXDMVCCBL-KEBDBYFISA-N -1 0 386.795 3.498 50 30 GGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccccc2OC)O3)CC1 ZINC000022575527 521687474 /nfs/dbraw/zinc/68/74/74/521687474.db2.gz GZXUZCUZQNHRST-STZFKDTASA-N -1 0 394.471 3.155 50 30 GGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccc(OC)c2)O3)CC1 ZINC000022575549 521688126 /nfs/dbraw/zinc/68/81/26/521688126.db2.gz RUSPUDSULMOQRS-STZFKDTASA-N -1 0 394.471 3.155 50 30 GGEARM CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)s1 ZINC000100032009 522777890 /nfs/dbraw/zinc/77/78/90/522777890.db2.gz WARYRUKTRCIDQJ-WOJGMQOQSA-N -1 0 388.474 3.358 50 30 GGEARM COc1cc([N+](=O)[O-])cc(/C=N/n2cnnc2SCc2ccccc2)c1[O-] ZINC000035441584 522974055 /nfs/dbraw/zinc/97/40/55/522974055.db2.gz REJOKNRLAUEKJH-DJKKODMXSA-N -1 0 385.405 3.075 50 30 GGEARM COc1ccc(C=CC(=O)c2c([O-])[nH]c(=O)n(CCC3=CCCCC3)c2=O)cc1 ZINC000101268256 523398916 /nfs/dbraw/zinc/39/89/16/523398916.db2.gz DEPLFUCBVCYQOG-FMIVXFBMSA-N -1 0 396.443 3.037 50 30 GGEARM COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1Cn1cc([N+](=O)[O-])cn1 ZINC000020258710 523402921 /nfs/dbraw/zinc/40/29/21/523402921.db2.gz LUIJEMFDOXHQEW-SOFGYWHQSA-N -1 0 379.372 3.450 50 30 GGEARM CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000083316697 523673645 /nfs/dbraw/zinc/67/36/45/523673645.db2.gz MEJCNWQUYRIVRC-DCVQPNPVSA-N -1 0 382.397 3.347 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 ZINC000102873295 523789506 /nfs/dbraw/zinc/78/95/06/523789506.db2.gz OGYUZKJPVRJKAY-LFVOPCPISA-N -1 0 399.418 3.211 50 30 GGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000102925656 523789845 /nfs/dbraw/zinc/78/98/45/523789845.db2.gz CPWXKBRPARSERY-NHFXJNLRSA-N -1 0 395.455 3.380 50 30 GGEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102721609 524106312 /nfs/dbraw/zinc/10/63/12/524106312.db2.gz HVPKZQNWJUNXJP-GROYHEBESA-N -1 0 380.356 3.211 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@H]2c2cccc(O)c2)no1 ZINC000102803787 525046085 /nfs/dbraw/zinc/04/60/85/525046085.db2.gz GXVJJYITPLSJPO-SELCWUDQSA-N -1 0 394.358 3.454 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 ZINC000102805280 525047267 /nfs/dbraw/zinc/04/72/67/525047267.db2.gz LCARDSVCOURTCI-IBOXJLQUSA-N -1 0 395.327 3.111 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(O)cc2)no1 ZINC000102803962 525048185 /nfs/dbraw/zinc/04/81/85/525048185.db2.gz ZCZHWQZCMBRGNC-IBOXJLQUSA-N -1 0 382.397 3.376 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(F)cc3)[C@@H]2c2cccnc2)no1 ZINC000102511443 525048435 /nfs/dbraw/zinc/04/84/35/525048435.db2.gz INKDOQNXWVGHNU-HVESIFNPSA-N -1 0 379.347 3.143 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(N(C)C)cc2)no1 ZINC000102896389 525048534 /nfs/dbraw/zinc/04/85/34/525048534.db2.gz NMFNIZFYIGFTCB-SELCWUDQSA-N -1 0 393.399 3.268 50 30 GGEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102716023 525382919 /nfs/dbraw/zinc/38/29/19/525382919.db2.gz UWRMAWYQAMJXDX-IDTYTIONSA-N -1 0 397.412 3.074 50 30 GGEARM COc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(O)c(OC)c2)c1 ZINC000001478980 525717653 /nfs/dbraw/zinc/71/76/53/525717653.db2.gz KGQFAJSLIHEBLG-VXLYETTFSA-N -1 0 386.433 3.221 50 30 GGEARM Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000019788450 525790890 /nfs/dbraw/zinc/79/08/90/525790890.db2.gz SEFSAVPZFROEMR-LJQANCHMSA-N -1 0 379.412 3.438 50 30 GGEARM Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000019788448 525985991 /nfs/dbraw/zinc/98/59/91/525985991.db2.gz SEFSAVPZFROEMR-IBGZPJMESA-N -1 0 379.412 3.438 50 30 GGEARM C=CCN1C[C@@H](C)N(C(=O)c2ccc(-c3ccc(C(=O)[O-])cn3)cc2)C[C@H]1C ZINC000426412794 526519668 /nfs/dbraw/zinc/51/96/68/526519668.db2.gz NPAWBOUDYQQQAN-HZPDHXFCSA-N -1 0 379.460 3.168 50 30 GGEARM O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccccc1 ZINC000102799179 526954613 /nfs/dbraw/zinc/95/46/13/526954613.db2.gz TYOXNODVSHSVFH-BCTIHFFESA-N -1 0 381.403 3.426 50 30 GGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccccc1 ZINC000102892003 526957841 /nfs/dbraw/zinc/95/78/41/526957841.db2.gz BKMJZMICAZTSLF-GROYHEBESA-N -1 0 375.359 3.242 50 30 GGEARM Cn1c2ccccc2c2nnc(N=NCc3cc(Cl)cc([N+](=O)[O-])c3[O-])nc21 ZINC000038180557 527110998 /nfs/dbraw/zinc/11/09/98/527110998.db2.gz BNSVGSMZNIMFIR-UFWORHAWSA-N -1 0 397.782 3.230 50 30 GGEARM O=[N+]([O-])c1cc(Br)c([O-])c(C=NN=c2[nH]c3ccccc3[nH]2)c1 ZINC000038170610 527326701 /nfs/dbraw/zinc/32/67/01/527326701.db2.gz NCCGWVHFZIHLGW-FRKPEAEDSA-N -1 0 376.170 3.385 50 30 GGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1CN=Nc1nnc2c3cc(C)ccc3[nH]c2n1 ZINC000005008866 527548944 /nfs/dbraw/zinc/54/89/44/527548944.db2.gz AKDHBWAOCYTJBT-SSDVNMTOSA-N -1 0 398.430 3.460 50 30 GGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000019880372 527584981 /nfs/dbraw/zinc/58/49/81/527584981.db2.gz GRQJCNQQNDXYEL-SFHVURJKSA-N -1 0 383.375 3.269 50 30 GGEARM O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccs1 ZINC000100790132 527598377 /nfs/dbraw/zinc/59/83/77/527598377.db2.gz ZYAICVQAWKVVEZ-DHZHZOJOSA-N -1 0 386.458 3.147 50 30 GGEARM O=C([O-])[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/CCc2ccccc2)S1 ZINC000002826717 527658102 /nfs/dbraw/zinc/65/81/02/527658102.db2.gz OLWQKWUWRUWJHI-ZREAOVPFSA-N -1 0 382.485 3.247 50 30 GGEARM O=C(N=C([N-]C(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1 ZINC000002576807 527660272 /nfs/dbraw/zinc/66/02/72/527660272.db2.gz NRBUVVTTYMTSKM-UHFFFAOYSA-N -1 0 378.388 3.350 50 30 GGEARM Cc1cccc(OCC(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000000704025 564179964 /nfs/dbraw/zinc/17/99/64/564179964.db2.gz IAUGPTRYXDJNET-UHFFFAOYSA-N -1 0 384.251 3.482 50 30 GGEARM CCOC(=O)/C(=N/[N-]c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000000721631 564180366 /nfs/dbraw/zinc/18/03/66/564180366.db2.gz WXIKHXMAYWQWFH-SILNSSARSA-N -1 0 380.853 3.411 50 30 GGEARM O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccc(Br)c1[O-] ZINC000002270838 564186837 /nfs/dbraw/zinc/18/68/37/564186837.db2.gz XTTGHGWJYGUUGJ-DNTJNYDQSA-N -1 0 383.205 3.228 50 30 GGEARM CCc1nc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2C)[n-]c(=O)c1C#N ZINC000005239027 564214621 /nfs/dbraw/zinc/21/46/21/564214621.db2.gz YNTSGHYJJJJVAB-SNVBAGLBSA-N -1 0 376.869 3.285 50 30 GGEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2cc(Cl)ccc2Cl)c1=O ZINC000005683534 564218882 /nfs/dbraw/zinc/21/88/82/564218882.db2.gz AQAHLZBEYFJSFK-STZFKDTASA-N -1 0 392.271 3.251 50 30 GGEARM CCCc1nnc(SCC(=O)[O-])n1/N=C/c1ccc(Br)cc1 ZINC000005952323 564220766 /nfs/dbraw/zinc/22/07/66/564220766.db2.gz JKLSOVFZBVCDHU-LZYBPNLTSA-N -1 0 383.271 3.052 50 30 GGEARM COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(Br)cc2)c1[N+](=O)[O-] ZINC000006381588 564223413 /nfs/dbraw/zinc/22/34/13/564223413.db2.gz VHAPFLHEMZJJGA-QPJJXVBHSA-N -1 0 390.193 3.234 50 30 GGEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000001451119 570226202 /nfs/dbraw/zinc/22/62/02/570226202.db2.gz UDIDNFJXBQEPGW-KRWDZBQOSA-N -1 0 380.356 3.368 50 30 GGEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/C=C/c2ccccc2)O3)CC1 ZINC000022939871 570338852 /nfs/dbraw/zinc/33/88/52/570338852.db2.gz FHTAMOBCEPMTNP-IITPSFRQSA-N -1 0 376.456 3.312 50 30 GGEARM CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)ccc1OCC(=O)[O-] ZINC000004598703 570386772 /nfs/dbraw/zinc/38/67/72/570386772.db2.gz GANOYTKYYNESKL-BOPFTXTBSA-N -1 0 398.440 3.440 50 30 GGEARM C/N=C1\S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)N1C ZINC000004695964 570394251 /nfs/dbraw/zinc/39/42/51/570394251.db2.gz BNCVVNZVBZPQDH-OUYOUGTCSA-N -1 0 382.441 3.496 50 30 GGEARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)cc1 ZINC000004703295 570395362 /nfs/dbraw/zinc/39/53/62/570395362.db2.gz MDQPJFGNSDECPN-LDADJPATSA-N -1 0 384.395 3.140 50 30 GGEARM CCc1ccc(N2C(=O)C(=CNc3ccccc3OC)C(=O)[N-]C2=S)cc1 ZINC000004739284 570400787 /nfs/dbraw/zinc/40/07/87/570400787.db2.gz FBDIBZQJWOZCET-VRCTWVPOSA-N -1 0 381.457 3.024 50 30 GGEARM C=CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1nnc(C)s1 ZINC000100602936 570411152 /nfs/dbraw/zinc/41/11/52/570411152.db2.gz ZVRLJEDGWNWBET-LFDVSTSGSA-N -1 0 386.458 3.335 50 30 GGEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N ZINC000100616525 570414168 /nfs/dbraw/zinc/41/41/68/570414168.db2.gz WLKNWVQEAWYUDX-UXHICEINSA-N -1 0 387.399 3.376 50 30 GGEARM COC(=O)c1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000006409275 570479508 /nfs/dbraw/zinc/47/95/08/570479508.db2.gz XDVJUORBADCJQE-HYARGMPZSA-N -1 0 395.440 3.420 50 30 GGEARM Cc1ccc(-c2nc(SCC(=O)N3CCCCCC3)[n-]c(=O)c2C#N)cc1 ZINC000005238289 570523111 /nfs/dbraw/zinc/52/31/11/570523111.db2.gz FRFGAAZCWDLURX-UHFFFAOYSA-N -1 0 382.489 3.112 50 30 GGEARM CCc1nc2sc3c(c2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1[O-])CCCC3 ZINC000036073828 570528589 /nfs/dbraw/zinc/52/85/89/570528589.db2.gz VXRCXNHHKWKURW-KEBDBYFISA-N -1 0 398.444 3.395 50 30 GGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000019369851 570596502 /nfs/dbraw/zinc/59/65/02/570596502.db2.gz QTBNVUYILADORA-QGZVFWFLSA-N -1 0 385.803 3.393 50 30 GGEARM Cc1ccc(OCCN2C(=O)C[C@H](C(=O)[O-])S/C2=N\c2ccccc2)cc1 ZINC000040546202 570603190 /nfs/dbraw/zinc/60/31/90/570603190.db2.gz FIOBTUJHKVJKTF-QBEKEKFNSA-N -1 0 384.457 3.480 50 30 GGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2F)o1 ZINC000006813275 570616912 /nfs/dbraw/zinc/61/69/12/570616912.db2.gz HIDRFUCJPXJTJT-INIZCTEOSA-N -1 0 379.347 3.300 50 30 GGEARM COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1O ZINC000004599096 570631640 /nfs/dbraw/zinc/63/16/40/570631640.db2.gz WGCCUPABHFATCC-DCVQPNPVSA-N -1 0 384.413 3.333 50 30 GGEARM CC(C)=C1Oc2c(ccc([O-])c2CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O ZINC000226847844 570646782 /nfs/dbraw/zinc/64/67/82/570646782.db2.gz CTVOLIPJCNAUFE-UHFFFAOYSA-N -1 0 388.464 3.314 50 30 GGEARM CCN1C(C(=O)C=Cc2ccc(OC)cc2)=C([O-])c2ccccc2S1(=O)=O ZINC000049478764 570663906 /nfs/dbraw/zinc/66/39/06/570663906.db2.gz WQVSVAPJONKEOO-JLHYYAGUSA-N -1 0 385.441 3.229 50 30 GGEARM CCCCc1ccc(N=Cc2c([O-])[nH]c(=O)n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000101649263 570828542 /nfs/dbraw/zinc/82/85/42/570828542.db2.gz AHULCICUSWBQSI-OEAKJJBVSA-N -1 0 393.443 3.333 50 30 GGEARM COc1ccc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc1 ZINC000003664165 570881834 /nfs/dbraw/zinc/88/18/34/570881834.db2.gz ZNMVGHHYRVOWAY-SSINPHCUSA-N -1 0 383.429 3.008 50 30 GGEARM COc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccc(OC)nn3)cc2)cc1 ZINC000004732534 570947374 /nfs/dbraw/zinc/94/73/74/570947374.db2.gz BALDDJPHWWRKPC-DEDYPNTBSA-N -1 0 398.444 3.045 50 30 GGEARM CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])sc2c1CCN(C)C2 ZINC000002314476 1398307375 /nfs/dbraw/zinc/30/73/75/1398307375.db2.gz YTMDEIBVXUMKNK-DJKKODMXSA-N -1 0 389.433 3.277 50 30 GGEARM CC[C@H](Sc1nnc(C)c(=O)[n-]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003664970 1398374814 /nfs/dbraw/zinc/37/48/14/1398374814.db2.gz HAFNLNVFJXTYJM-LBPRGKRZSA-N -1 0 389.506 3.207 50 30 GGEARM COc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000009009236 1398851541 /nfs/dbraw/zinc/85/15/41/1398851541.db2.gz OGNGCBLOJZRQOI-KRWDZBQOSA-N -1 0 396.355 3.073 50 30 GGEARM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(N(C)C)cc2)no1 ZINC000009460844 1398859200 /nfs/dbraw/zinc/85/92/00/1398859200.db2.gz JAJOVFDHBULSGV-GOSISDBHSA-N -1 0 393.399 3.425 50 30 GGEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2C(=O)OCC)c1=O ZINC000013116829 1399074412 /nfs/dbraw/zinc/07/44/12/1399074412.db2.gz OZLZJFUCGITOSY-UHFFFAOYSA-N -1 0 392.411 3.322 50 30 GGEARM Cc1c([C@H](C)NC(=O)c2cc(C#N)c(=O)[n-]c2C)cnn1-c1ccccc1C ZINC000091656698 1410074853 /nfs/dbraw/zinc/07/48/53/1410074853.db2.gz IEIIFOJDOUYCKP-AWEZNQCLSA-N -1 0 375.432 3.261 50 30 GGEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1cccc(OCc3ccccc3)c1)C2 ZINC000225682310 1433367765 /nfs/dbraw/zinc/36/77/65/1433367765.db2.gz MEMGMXKJLYQYGV-UHFFFAOYSA-N -1 0 385.423 3.024 50 30 GGEARM