smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccc([O-])c(CN3CCCCC3)c2O/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000002348674 855291336 /nfs/dbraw/zinc/29/13/36/855291336.db2.gz BWDPQJVSGOZLEW-UNOMPAQXSA-N -1 3 380.400 3.903 50 30 GHEAHM O=C(N[C@H](C(=O)OCC(=N[O-])c1ccccc1)c1ccccc1)c1ccccc1 ZINC000252639074 871729151 /nfs/dbraw/zinc/72/91/51/871729151.db2.gz YIEOASHIOQMFSF-NRFANRHFSA-N -1 3 388.423 3.579 50 30 GHEAHM CC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4[O-])nc3c2[C@H]1c1ccccc1 ZINC000005350397 204128674 /nfs/dbraw/zinc/12/86/74/204128674.db2.gz HKZINJPVGURRHU-IBGZPJMESA-N -1 3 398.422 3.884 50 30 GHEAHM CCCCCCCNC(=O)C(=C([O-])c1ccc(F)cc1)n1cc(C)ccc1=O ZINC000098045194 520053493 /nfs/dbraw/zinc/05/34/93/520053493.db2.gz YXNIOYWSGWGRAT-HXUWFJFHSA-N -1 3 386.467 3.806 50 30 GHEAHM CCCCCCCNC(=O)C(=C([O-])c1ccc(F)cc1)n1cc(C)ccc1=O ZINC000098045195 520054423 /nfs/dbraw/zinc/05/44/23/520054423.db2.gz YXNIOYWSGWGRAT-FQEVSTJZSA-N -1 3 386.467 3.806 50 30 GHEAHM CCCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/c3ccccc3)S2)cc1 ZINC000005694945 520399454 /nfs/dbraw/zinc/39/94/54/520399454.db2.gz CDXNTSWLRYRRJL-QGZVFWFLSA-N -1 3 383.473 3.723 50 30 GHEAHM CC[C@@H](C)c1ccc(C(=O)COC(=O)C2=C([O-])COC2=Nc2ccccc2)cc1 ZINC000006653999 522426500 /nfs/dbraw/zinc/42/65/00/522426500.db2.gz BGLQCJFWRRPAGF-OAHLLOKOSA-N -1 3 393.439 3.849 50 30 GHEAHM CC[C@@H](C)c1ccc(C(=O)COC(=O)c2c([O-])coc2Nc2ccccc2)cc1 ZINC000006653999 522426517 /nfs/dbraw/zinc/42/65/17/522426517.db2.gz BGLQCJFWRRPAGF-OAHLLOKOSA-N -1 3 393.439 3.849 50 30 GHEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccncc1 ZINC000018195877 570808617 /nfs/dbraw/zinc/80/86/17/570808617.db2.gz SPCIWHKEBDVFPW-SFHVURJKSA-N -1 3 386.455 3.761 50 30 GHEAHM C=CCn1c(C)nnc1SCc1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000012599258 570886011 /nfs/dbraw/zinc/88/60/11/570886011.db2.gz AYLQUAYFUVQSHN-UHFFFAOYSA-N -1 3 385.474 3.623 50 30 GHEAHM C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc([O-])c1 ZINC000018166898 570951227 /nfs/dbraw/zinc/95/12/27/570951227.db2.gz DECJQFKAVCPBIM-GLEDVZQVSA-N -1 3 395.484 3.847 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1cccc(Cl)c1Cl ZINC000018209395 570951774 /nfs/dbraw/zinc/95/17/74/570951774.db2.gz YEXLYAOBQPXVBP-IEEVUCOHSA-N -1 3 394.283 3.863 50 30 GHEAHM COc1ccc(OC)c(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCCC3)C2=O)c1 ZINC000020573085 860610479 /nfs/dbraw/zinc/61/04/79/860610479.db2.gz NMIYBOUIHHIEQB-NDENLUEZSA-N -1 3 395.455 3.930 50 30 GHEAHM C/C(=N\N=C1/SC(CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(C)cc1 ZINC000004480964 204046744 /nfs/dbraw/zinc/04/67/44/204046744.db2.gz BVEKQTALLSFZOA-QYDKHBMVSA-N -1 3 381.457 3.698 50 30 GHEAHM CC(=O)C1=C([O-])C(=O)N(c2nc3ccccc3s2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006197260 204169987 /nfs/dbraw/zinc/16/99/87/204169987.db2.gz JTCKYSYEJBNINA-INIZCTEOSA-N -1 3 395.396 3.694 50 30 GHEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006197260 204169990 /nfs/dbraw/zinc/16/99/90/204169990.db2.gz JTCKYSYEJBNINA-INIZCTEOSA-N -1 3 395.396 3.694 50 30 GHEAHM [O-]c1ccc(Br)c(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000005571732 204140245 /nfs/dbraw/zinc/14/02/45/204140245.db2.gz GXIBIDMPQOWKRE-UDWIEESQSA-N -1 3 394.700 3.964 50 30 GHEAHM C=CCn1c2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2sc1=O ZINC000046017767 519263282 /nfs/dbraw/zinc/26/32/82/519263282.db2.gz CSOXSOLHNPAQMX-UHFFFAOYSA-N -1 3 388.514 3.975 50 30 GHEAHM O=S1(=O)CC[C@H](N(/N=C/c2c([O-])ccc3ccccc32)c2ccccc2)C1 ZINC000004760447 570270532 /nfs/dbraw/zinc/27/05/32/570270532.db2.gz PQCBRARPDVONEU-OVBDPADQSA-N -1 3 380.469 3.573 50 30 GHEAHM [O-]c1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000239247976 570428598 /nfs/dbraw/zinc/42/85/98/570428598.db2.gz XUBOZKVQAQSWKI-UHFFFAOYSA-N -1 3 375.251 3.584 50 30 GHEAHM Cc1ccc(S(=O)(=O)N/N=C/c2c3c(ccc2[O-])oc2c3CCCC2)cc1 ZINC000003175816 570539595 /nfs/dbraw/zinc/53/95/95/570539595.db2.gz HXGSHKUNFKEFBB-CIAFOILYSA-N -1 3 384.457 3.638 50 30 GHEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccccc2)s1 ZINC000005800645 204151106 /nfs/dbraw/zinc/15/11/06/204151106.db2.gz JQABHQTYEDVZIT-KRWDZBQOSA-N -1 3 391.452 3.938 50 30 GHEAHM O=C(c1ccccc1)C(C(=O)c1ccccc1)c1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000107333449 570309093 /nfs/dbraw/zinc/30/90/93/570309093.db2.gz SJQHRRPIJYKHCN-UHFFFAOYSA-N -1 3 394.430 3.724 50 30 GHEAHM COc1ccc2c(c1)C(=O)/C(=C\c1cc(Br)c([O-])c(OC)c1)CO2 ZINC000058192163 570717873 /nfs/dbraw/zinc/71/78/73/570717873.db2.gz JYXWCUUCTQXSGI-WZUFQYTHSA-N -1 3 391.217 3.831 50 30 GHEAHM COC1(OC)c2cc(Br)ccc2O[C@H](c2ccccc2)C1=N[O-] ZINC000252624433 571037702 /nfs/dbraw/zinc/03/77/02/571037702.db2.gz PNUSAESDTRDYAS-OAHLLOKOSA-N -1 3 378.222 3.859 50 30 GHEAHM CCCn1ccnc1C(F)(F)C(=O)[N-][C@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000328594465 860183573 /nfs/dbraw/zinc/18/35/73/860183573.db2.gz MBTAWJKROVENJK-AWEZNQCLSA-N -1 3 396.825 3.800 50 30 GHEAHM COc1cc(C=Nc2ccccc2-c2n[n-]c(=S)[nH]c2=O)cc(OC)c1OC ZINC000254383737 916594914 /nfs/dbraw/zinc/59/49/14/916594914.db2.gz JGMJTRLONLUEBZ-UHFFFAOYSA-N -1 3 398.444 3.683 50 30 GHEAHM [O-]c1nc(NN=Cc2cccnc2)sc1Cc1ccc(SC(F)F)cc1 ZINC000008671328 922113225 /nfs/dbraw/zinc/11/32/25/922113225.db2.gz MDZXZLAUBVXCAV-CQSZACIVSA-N -1 3 392.456 3.561 50 30 GHEAHM CN1Cc2sc([N-]C(=S)NC(=O)c3ccccc3)c(C#N)c2CC1(C)C ZINC000004833489 204080158 /nfs/dbraw/zinc/08/01/58/204080158.db2.gz UISUIXNIEAADCJ-UHFFFAOYSA-N -1 3 384.530 3.513 50 30 GHEAHM CCCCNC1=CC(=Nc2ccc(C(=O)OC)cc2)c2c([O-])cccc2C1=O ZINC000005792560 204152046 /nfs/dbraw/zinc/15/20/46/204152046.db2.gz POOTXYWQUJJBEK-JJIBRWJFSA-N -1 3 378.428 3.770 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005818320 204152919 /nfs/dbraw/zinc/15/29/19/204152919.db2.gz KVPQEMLNSYZLEA-KRWDZBQOSA-N -1 3 391.452 3.938 50 30 GHEAHM COc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000006764140 204201791 /nfs/dbraw/zinc/20/17/91/204201791.db2.gz ORHRTHDQAXPMOF-LLVKDONJSA-N -1 3 385.514 3.880 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1cccs1)c1ccccc1 ZINC000012272197 204388397 /nfs/dbraw/zinc/38/83/97/204388397.db2.gz XFNCCUNOJLPICJ-NRFANRHFSA-N -1 3 391.496 3.763 50 30 GHEAHM CCN(CC)c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c([O-])c1 ZINC000100714025 520882055 /nfs/dbraw/zinc/88/20/55/520882055.db2.gz MQZQQRHBECAGMU-HZHRSRAPSA-N -1 3 378.476 3.787 50 30 GHEAHM O=C1[N-]/C(=N/N=C\c2ccco2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000005051189 527041079 /nfs/dbraw/zinc/04/10/79/527041079.db2.gz VYGYEEQIPVFYID-JFPGXGMNSA-N -1 3 381.429 3.759 50 30 GHEAHM C=CCOc1ccc(C=NNc2nc([O-])c(Cc3ccc(CC)cc3)s2)cc1 ZINC000006450566 570424401 /nfs/dbraw/zinc/42/44/01/570424401.db2.gz UQGYBHVMHMDBHC-VRMLFSPKSA-N -1 3 393.512 3.978 50 30 GHEAHM [O-]c1cc(O)ccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000238997248 570427779 /nfs/dbraw/zinc/42/77/79/570427779.db2.gz ACKDJCSJMWXJBQ-UHFFFAOYSA-N -1 3 381.244 3.834 50 30 GHEAHM O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3[N-][C@@H](c3cccc(O)c3)C12 ZINC000012408556 570663149 /nfs/dbraw/zinc/66/31/49/570663149.db2.gz BETPWRJQEJECOB-GTNSWQLSSA-N -1 3 380.429 3.816 50 30 GHEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000005800089 204151424 /nfs/dbraw/zinc/15/14/24/204151424.db2.gz PEYKEZBOECAUAZ-HXUWFJFHSA-N -1 3 386.407 3.873 50 30 GHEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000005800089 204151427 /nfs/dbraw/zinc/15/14/27/204151427.db2.gz PEYKEZBOECAUAZ-HXUWFJFHSA-N -1 3 386.407 3.873 50 30 GHEAHM Cc1nn(-c2ccc(C)c(C)c2)c2nc(N)c(C#N)c(-c3ccc([O-])c(O)c3)c12 ZINC000020403690 204714132 /nfs/dbraw/zinc/71/41/32/204714132.db2.gz VJDDUFADNSOPAU-UHFFFAOYSA-N -1 3 385.427 3.878 50 30 GHEAHM COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Br)c1[O-] ZINC000013141325 521940034 /nfs/dbraw/zinc/94/00/34/521940034.db2.gz OXYFKZPOOHHJAD-DUXPYHPUSA-N -1 3 377.190 3.788 50 30 GHEAHM C=CCn1c(SCC(=O)[N-]C(=O)c2cccs2)nnc1C1CCCCC1 ZINC000006849228 570647628 /nfs/dbraw/zinc/64/76/28/570647628.db2.gz MZQLFYWCKHXSIJ-UHFFFAOYSA-N -1 3 390.534 3.622 50 30 GHEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000017748718 570709110 /nfs/dbraw/zinc/70/91/10/570709110.db2.gz PUHUJTMHZPJZIM-HXUWFJFHSA-N -1 3 386.407 3.873 50 30 GHEAHM O=c1[nH][n-]c2c1[C@H](c1ccccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196971 570809035 /nfs/dbraw/zinc/80/90/35/570809035.db2.gz LGZNPSPXOMMPHM-MGPLVRAMSA-N -1 3 379.441 3.841 50 30 GHEAHM CCCc1cc(=O)[n-]c(NC(=NC(=O)c2ccccc2)Nc2ccc(F)cc2)n1 ZINC000018249460 570952188 /nfs/dbraw/zinc/95/21/88/570952188.db2.gz HHJXKMBQYMTHEZ-UHFFFAOYSA-N -1 3 393.422 3.582 50 30 GHEAHM CC(C)Oc1cccc([C@@H]2NN[C@@H]([S-])N2/N=C/c2c[nH]c3ccccc23)c1 ZINC000019171142 570959379 /nfs/dbraw/zinc/95/93/79/570959379.db2.gz YRGSNLVBEKDFTA-ZOMDFEMZSA-N -1 3 381.505 3.611 50 30 GHEAHM C/C(=N\N=C1/SC(CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(C)cc1 ZINC000004480965 204047285 /nfs/dbraw/zinc/04/72/85/204047285.db2.gz BVEKQTALLSFZOA-ADEQNGSFSA-N -1 3 381.457 3.698 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)c1cnc2ccccc2c1 ZINC000058142027 205164830 /nfs/dbraw/zinc/16/48/30/205164830.db2.gz OAFDTKAJPNNEJH-HNNXBMFYSA-N -1 3 375.428 3.649 50 30 GHEAHM CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cc(Cl)ccc2[O-])c1 ZINC000001037229 521487761 /nfs/dbraw/zinc/48/77/61/521487761.db2.gz CYKZPCKPRZTJRC-LPYMAVHISA-N -1 3 388.851 3.810 50 30 GHEAHM NC(=O)c1c(/N=C/c2cc(Br)ccc2[O-])sc2c1CCCC2 ZINC000012403730 527017830 /nfs/dbraw/zinc/01/78/30/527017830.db2.gz USJUBHRVUQVEKJ-UFWORHAWSA-N -1 3 379.279 3.945 50 30 GHEAHM O=C1[N-]/C(=N/N=C\c2ccco2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000005051188 527041012 /nfs/dbraw/zinc/04/10/12/527041012.db2.gz VYGYEEQIPVFYID-ATDWHHCWSA-N -1 3 381.429 3.759 50 30 GHEAHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000000827134 570377284 /nfs/dbraw/zinc/37/72/84/570377284.db2.gz RAGIFWXCWCNFAE-NSHDSACASA-N -1 3 385.514 3.880 50 30 GHEAHM CCCn1ccnc1C(F)(F)C(=O)[N-][C@@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000328594466 860183457 /nfs/dbraw/zinc/18/34/57/860183457.db2.gz MBTAWJKROVENJK-CQSZACIVSA-N -1 3 396.825 3.800 50 30 GHEAHM COc1cc(/C=C\C(=O)c2ccc3c(c2)CCO3)cc(Br)c1[O-] ZINC000096939851 915226935 /nfs/dbraw/zinc/22/69/35/915226935.db2.gz RECIMLADFYBQIF-RQOWECAXSA-N -1 3 375.218 3.994 50 30 GHEAHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(F)cc2)c([O-])c1 ZINC000005643975 204144945 /nfs/dbraw/zinc/14/49/45/204144945.db2.gz ZGIJSKIHSUOPQA-CIAFOILYSA-N -1 3 385.468 3.807 50 30 GHEAHM CCc1ccc2nc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)sc2c1 ZINC000006908062 204222859 /nfs/dbraw/zinc/22/28/59/204222859.db2.gz RRMHEJZFLFKEIQ-UHFFFAOYSA-N -1 3 380.473 3.607 50 30 GHEAHM Cc1ccc(-c2csc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)s1 ZINC000011514059 204346081 /nfs/dbraw/zinc/34/60/81/204346081.db2.gz LSOZGHHMMWYHON-UHFFFAOYSA-N -1 3 398.513 3.928 50 30 GHEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC3)C2=O)c(OC)c1 ZINC000020624791 523421064 /nfs/dbraw/zinc/42/10/64/523421064.db2.gz BAOXFNGOHXVGSA-JAIQZWGSSA-N -1 3 381.428 3.621 50 30 GHEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1 ZINC000020719396 524131110 /nfs/dbraw/zinc/13/11/10/524131110.db2.gz XEIDPQDNCQZQQV-XIKOKIGWSA-N -1 3 378.388 3.651 50 30 GHEAHM CC(C)c1ccc(Cc2sc(NN=Cc3ccc([N+](=O)[O-])cc3)nc2[O-])cc1 ZINC000006257024 570350683 /nfs/dbraw/zinc/35/06/83/570350683.db2.gz DTIKKWQSTMNAHI-IUOVYFEOSA-N -1 3 396.472 3.882 50 30 GHEAHM O=c1[nH][n-]c2c1[C@@H](c1ccccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196969 570808940 /nfs/dbraw/zinc/80/89/40/570808940.db2.gz LGZNPSPXOMMPHM-HWPZZCPQSA-N -1 3 379.441 3.841 50 30 GHEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(C)cc1 ZINC000003859507 204020709 /nfs/dbraw/zinc/02/07/09/204020709.db2.gz DIZMTCQKBOCTSY-MRXNPFEDSA-N -1 3 387.233 3.642 50 30 GHEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(C)cc1 ZINC000003859507 204020716 /nfs/dbraw/zinc/02/07/16/204020716.db2.gz DIZMTCQKBOCTSY-MRXNPFEDSA-N -1 3 387.233 3.642 50 30 GHEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000005669023 204145476 /nfs/dbraw/zinc/14/54/76/204145476.db2.gz NLQYVQIKDKJUNR-SFHVURJKSA-N -1 3 384.819 3.787 50 30 GHEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000005669023 204145479 /nfs/dbraw/zinc/14/54/79/204145479.db2.gz NLQYVQIKDKJUNR-SFHVURJKSA-N -1 3 384.819 3.787 50 30 GHEAHM CCOc1cc(-c2cc(-c3ccc(O)c(OC)c3)nc(N)c2C#N)ccc1[O-] ZINC000067982946 205271108 /nfs/dbraw/zinc/27/11/08/205271108.db2.gz SPBLGZQPOFTEIG-UHFFFAOYSA-N -1 3 377.400 3.688 50 30 GHEAHM COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1[O-] ZINC000014020267 521938032 /nfs/dbraw/zinc/93/80/32/521938032.db2.gz GBJFFSKKOAJBQI-AATRIKPKSA-N -1 3 378.808 3.976 50 30 GHEAHM O=S(=O)(/N=C/c1ccccc1[O-])c1ccc(/N=C/c2ccccc2O)cc1 ZINC000001045234 570238320 /nfs/dbraw/zinc/23/83/20/570238320.db2.gz FFNGRBGLGLRNOC-JFMUQQRKSA-N -1 3 380.425 3.656 50 30 GHEAHM Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3[O-])CC2)cc1 ZINC000020130354 570241349 /nfs/dbraw/zinc/24/13/49/570241349.db2.gz FALYANJBKWCKGZ-FYJGNVAPSA-N -1 3 388.309 3.615 50 30 GHEAHM O=S(=O)(c1ccc(/N=C/c2ccccc2[O-])cc1)N1CCc2ccccc21 ZINC000001085949 570241535 /nfs/dbraw/zinc/24/15/35/570241535.db2.gz XRRQFZJELBESDH-PXLXIMEGSA-N -1 3 378.453 3.894 50 30 GHEAHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000012347888 570370596 /nfs/dbraw/zinc/37/05/96/570370596.db2.gz JZLDBRJCZNXPDU-IBGZPJMESA-N -1 3 387.439 3.739 50 30 GHEAHM O=C1C[C@H](c2cccs2)CC2=Nc3nonc3[N-][C@@H](c3cccc(O)c3)C12 ZINC000012408558 570663091 /nfs/dbraw/zinc/66/30/91/570663091.db2.gz BETPWRJQEJECOB-DIFFPNOSSA-N -1 3 380.429 3.816 50 30 GHEAHM CS(=O)(=O)[N-]c1ccc(C(=O)/C=C\c2ccc(N3CCCCC3)cc2)cc1 ZINC000209628372 570919442 /nfs/dbraw/zinc/91/94/42/570919442.db2.gz YHBYGSQJRWMTKJ-AUWJEWJLSA-N -1 3 384.501 3.945 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1cccc(Cl)c1Cl ZINC000004935919 204093760 /nfs/dbraw/zinc/09/37/60/204093760.db2.gz AYHUGVLHLFTQQJ-IEEVUCOHSA-N -1 3 394.283 3.863 50 30 GHEAHM N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)c1 ZINC000005938490 204158459 /nfs/dbraw/zinc/15/84/59/204158459.db2.gz NAGJEPTUAIJYQU-UHFFFAOYSA-N -1 3 395.415 3.750 50 30 GHEAHM NC1=NN(c2ccccc2)C(=O)C1=N[N-]c1c(Cl)cc(Cl)cc1Cl ZINC000006062236 204162363 /nfs/dbraw/zinc/16/23/63/204162363.db2.gz YHTSLBREMXLAKZ-FYJGNVAPSA-N -1 3 382.638 3.734 50 30 GHEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(OC)c1OC)O2 ZINC000020611293 520741793 /nfs/dbraw/zinc/74/17/93/520741793.db2.gz NFWYIHBDNBYGOJ-UNOMPAQXSA-N -1 3 383.444 3.867 50 30 biogenic GHEAHM CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2COc2ccccc2)cc1 ZINC000002357202 520884897 /nfs/dbraw/zinc/88/48/97/520884897.db2.gz NTURTHMTKXCFBY-KGENOOAVSA-N -1 3 381.505 3.874 50 30 GHEAHM [O-]c1ccc(Br)cc1/C=N/n1cnnc1SCc1ccccc1 ZINC000000940339 526342523 /nfs/dbraw/zinc/34/25/23/526342523.db2.gz KFOFQWLFHHXERO-DJKKODMXSA-N -1 3 389.278 3.921 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1Cl ZINC000013984745 570232029 /nfs/dbraw/zinc/23/20/29/570232029.db2.gz DTWRELYJOCAZTD-UHFFFAOYSA-N -1 3 392.286 3.761 50 30 GHEAHM C=CCOC(=O)c1sc([N-]C(=O)c2cc(-c3cccs3)on2)nc1C ZINC000011917432 570448121 /nfs/dbraw/zinc/44/81/21/570448121.db2.gz WCOLXQPTUYOJJA-UHFFFAOYSA-N -1 3 375.431 3.763 50 30 GHEAHM CCOC(=O)c1sc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000001965039 570451620 /nfs/dbraw/zinc/45/16/20/570451620.db2.gz DWPRWCSXSQQBHP-UHFFFAOYSA-N -1 3 393.808 3.919 50 30 GHEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)cc1 ZINC000102577780 570852870 /nfs/dbraw/zinc/85/28/70/570852870.db2.gz SGKBXOFVJVRCPX-GOSISDBHSA-N -1 3 375.403 3.869 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1 ZINC000162739718 840299779 /nfs/dbraw/zinc/29/97/79/840299779.db2.gz DKGVHMTUMRTQKK-NTKDMRAZSA-N -1 3 389.499 3.724 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1cc(Cl)ccc1Cl ZINC000004339366 204039658 /nfs/dbraw/zinc/03/96/58/204039658.db2.gz WMBTXTNRHXFSIY-FULVDIRDSA-N -1 3 394.283 3.863 50 30 GHEAHM CCOc1cc(C=NNc2nc3ccccc3[nH]2)cc(Br)c1[O-] ZINC000005399132 204130161 /nfs/dbraw/zinc/13/01/61/204130161.db2.gz LOQLWOYGNAKZPC-GIJQJNRQSA-N -1 3 375.226 3.876 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccco2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000005547578 204138405 /nfs/dbraw/zinc/13/84/05/204138405.db2.gz VYGYEEQIPVFYID-PFHXIJNMSA-N -1 3 381.429 3.759 50 30 GHEAHM CS(=O)(=O)[N-]c1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)cc2)cc1 ZINC000072079781 525216662 /nfs/dbraw/zinc/21/66/62/525216662.db2.gz YHBYGSQJRWMTKJ-VGOFMYFVSA-N -1 3 384.501 3.945 50 30 GHEAHM O=C(Cn1ccc2ccc(Br)cc21)Nc1n[n-]c([C@H]2CCCO2)n1 ZINC000095475325 527587637 /nfs/dbraw/zinc/58/76/37/527587637.db2.gz ZKLKNVQRAXZWCK-CYBMUJFWSA-N -1 3 390.241 3.662 50 30 GHEAHM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)CC1 ZINC000033115482 570312194 /nfs/dbraw/zinc/31/21/94/570312194.db2.gz WJMMWKUYMMEFPZ-UHFFFAOYSA-N -1 3 398.528 3.746 50 30 GHEAHM O=c1[n-][nH]c2c1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000018199334 570809475 /nfs/dbraw/zinc/80/94/75/570809475.db2.gz WTRIMLAEMHNWLA-GFCCVEGCSA-N -1 3 378.201 3.581 50 30 GHEAHM C[C@H]1CCCCN1C1CN(C(=O)c2cccc(-c3cc(C#N)ccc3[O-])c2)C1 ZINC000534658857 867226613 /nfs/dbraw/zinc/22/66/13/867226613.db2.gz PUPVDUZZOIGUAQ-INIZCTEOSA-N -1 3 375.472 3.630 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@@H]2c2cccc(O)c2)cc1 ZINC000005409087 204131240 /nfs/dbraw/zinc/13/12/40/204131240.db2.gz RGYARUQPTKANAB-HXUWFJFHSA-N -1 3 386.407 3.879 50 30 GHEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@@H]2c2cccc(O)c2)cc1 ZINC000005409087 204131243 /nfs/dbraw/zinc/13/12/43/204131243.db2.gz RGYARUQPTKANAB-HXUWFJFHSA-N -1 3 386.407 3.879 50 30 GHEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)COc1ccccc1Cl)CCC2 ZINC000006258721 204173088 /nfs/dbraw/zinc/17/30/88/204173088.db2.gz OIUVVBYHWGWSCA-UHFFFAOYSA-N -1 3 391.905 3.654 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2cccs2)S[C@H]1Cc1ccc(Br)cc1 ZINC000009108642 204299071 /nfs/dbraw/zinc/29/90/71/204299071.db2.gz WXBLETVCMNYDOC-YRUBURHZSA-N -1 3 394.319 3.675 50 30 GHEAHM Cc1nc2ccccc2nc1[C@@H]1c2c(=O)[nH][n-]c2NC2=C1C(=O)CC(C)(C)C2 ZINC000018200371 204618336 /nfs/dbraw/zinc/61/83/36/204618336.db2.gz TYPKYOFQIHMDFH-INIZCTEOSA-N -1 3 375.432 3.568 50 30 GHEAHM C=CCn1c(SCC(=O)N(CC)c2ccccc2)nnc1-c1ccccc1[O-] ZINC000001121272 570251220 /nfs/dbraw/zinc/25/12/20/570251220.db2.gz IISLUFQPNQMJQF-UHFFFAOYSA-N -1 3 394.500 3.982 50 30 GHEAHM O=C(NC([N-]c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000002323034 570282552 /nfs/dbraw/zinc/28/25/52/570282552.db2.gz AOXAJHIKBJCHNU-UHFFFAOYSA-N -1 3 381.251 3.884 50 30 GHEAHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000005063687 570409086 /nfs/dbraw/zinc/40/90/86/570409086.db2.gz GCXLDJMTNJWRBL-JTQLQIEISA-N -1 3 399.497 3.600 50 30 GHEAHM CCCN1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2C1 ZINC000000870367 570679122 /nfs/dbraw/zinc/67/91/22/570679122.db2.gz LNAZFNROEFHGSW-UHFFFAOYSA-N -1 3 384.530 3.515 50 30 GHEAHM N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1cc2c(s1)CCCCC2 ZINC000103505201 570885760 /nfs/dbraw/zinc/88/57/60/570885760.db2.gz VRTXZYMXRAYVJQ-OAHLLOKOSA-N -1 3 396.468 3.749 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1cccc2ccccc21 ZINC000016671332 570930332 /nfs/dbraw/zinc/93/03/32/570930332.db2.gz RYJCLKOJLWAPJU-PPRFWAEMSA-N -1 3 375.453 3.710 50 30 GHEAHM N#Cc1ccc(CN2CCCN(C(=O)CCc3ccc([O-])c(Cl)c3)CC2)cc1 ZINC000096004277 914006178 /nfs/dbraw/zinc/00/61/78/914006178.db2.gz MSOPRPKSXSVTCN-UHFFFAOYSA-N -1 3 397.906 3.584 50 30 GHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000000847240 203858887 /nfs/dbraw/zinc/85/88/87/203858887.db2.gz WTQXEOYEEDSBTM-KRWDZBQOSA-N -1 3 391.851 3.585 50 30 GHEAHM C=CCNC(=O)[C@@H](C)SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000008271729 518913395 /nfs/dbraw/zinc/91/33/95/518913395.db2.gz PGGIQOYRDHPJCK-GFCCVEGCSA-N -1 3 385.514 3.576 50 30 GHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)c1 ZINC000102804535 525761038 /nfs/dbraw/zinc/76/10/38/525761038.db2.gz LFTKMTBXPRVOMS-YDJIHCHBSA-N -1 3 386.407 3.717 50 30 GHEAHM C=CCN(C(=O)CCc1c(C)nc(C)[n-]c1=O)c1nc(-c2ccccc2)cs1 ZINC000016469445 570249726 /nfs/dbraw/zinc/24/97/26/570249726.db2.gz ZLXAFVPOJHERKG-UHFFFAOYSA-N -1 3 394.500 3.662 50 30 GHEAHM COc1ccccc1C=CC(=O)[N-]C1=NN2C(=NC(C)=C[C@@H]2c2ccccc2)N1 ZINC000001763403 570268265 /nfs/dbraw/zinc/26/82/65/570268265.db2.gz MKDAZBHUQJFYEN-QFQMRYFISA-N -1 3 387.443 3.856 50 30 GHEAHM C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCC(=O)[O-])c1ccnc2ccccc21 ZINC000244774143 570433531 /nfs/dbraw/zinc/43/35/31/570433531.db2.gz PONBXSSHHMVDIH-UOQCWDFBSA-N -1 3 394.471 3.580 50 30 GHEAHM O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3[N-][C@H](c3ccc(O)cc3)C12 ZINC000012409602 570663230 /nfs/dbraw/zinc/66/32/30/570663230.db2.gz DIEFAULJNDTFRJ-APPDUMDISA-N -1 3 380.429 3.816 50 30 GHEAHM Cc1sc2[n-]c([C@]3(C#N)Cc4ccccc4N4CCC[C@H]43)nc(=O)c2c1C ZINC000229989165 570667875 /nfs/dbraw/zinc/66/78/75/570667875.db2.gz HJMLXKFSFDRMEZ-KKSFZXQISA-N -1 3 376.485 3.588 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1cccc(Cl)c1Cl ZINC000012843853 570723976 /nfs/dbraw/zinc/72/39/76/570723976.db2.gz YEXLYAOBQPXVBP-UMXKZIAQSA-N -1 3 394.283 3.863 50 30 GHEAHM O=C1CS/C(=N\N=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[N-]1 ZINC000016121849 570914186 /nfs/dbraw/zinc/91/41/86/570914186.db2.gz XHLFOOYFOCKDJQ-ZVBGSRNCSA-N -1 3 382.876 3.896 50 30 GHEAHM CC(=NN=C1SC(CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(C)cc1 ZINC000252594824 571003379 /nfs/dbraw/zinc/00/33/79/571003379.db2.gz BVEKQTALLSFZOA-KRWDZBQOSA-N -1 3 381.457 3.698 50 30 GHEAHM CC[C@]1(C)Cc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000002271835 860560183 /nfs/dbraw/zinc/56/01/83/860560183.db2.gz MWMVFQSTOAPPDI-LJQANCHMSA-N -1 3 385.514 3.988 50 30 GHEAHM CCOC(=O)C(=Cc1ccc(C#N)cc1)c1nc(=O)c2c(C)c(C)sc2[n-]1 ZINC000006210604 204171646 /nfs/dbraw/zinc/17/16/46/204171646.db2.gz KTXTURUFTYRHJI-DHDCSXOGSA-N -1 3 379.441 3.577 50 30 GHEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)ccc1OC)O2 ZINC000020624578 520740473 /nfs/dbraw/zinc/74/04/73/520740473.db2.gz NLHBBHSAEKFURX-NDENLUEZSA-N -1 3 383.444 3.867 50 30 GHEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000020624588 520740940 /nfs/dbraw/zinc/74/09/40/520740940.db2.gz RYSAFJSSOFUDPQ-NDENLUEZSA-N -1 3 383.444 3.867 50 30 GHEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2ccc3ccccc3c2)c1 ZINC000017078447 524873394 /nfs/dbraw/zinc/87/33/94/524873394.db2.gz JMNVDVWYRAOWHI-STZFKDTASA-N -1 3 384.457 3.560 50 30 GHEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc(O)c2)no1 ZINC000102804133 525045902 /nfs/dbraw/zinc/04/59/02/525045902.db2.gz NZMJWTIECLRVGJ-LFVOPCPISA-N -1 3 390.395 3.623 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2ccccn2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000011990790 570597031 /nfs/dbraw/zinc/59/70/31/570597031.db2.gz SZKAMJJKBNDZTB-MNUWJXFPSA-N -1 3 392.456 3.561 50 30 GHEAHM C/C(=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc2ccccc2c1[O-] ZINC000004953677 843167679 /nfs/dbraw/zinc/16/76/79/843167679.db2.gz GZKFQRNZKATKMT-JAIQZWGSSA-N -1 3 395.327 3.943 50 30 GHEAHM CC[C@@]1(C)Cc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000002271834 860559951 /nfs/dbraw/zinc/55/99/51/860559951.db2.gz MWMVFQSTOAPPDI-IBGZPJMESA-N -1 3 385.514 3.988 50 30 GHEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000005884251 204156108 /nfs/dbraw/zinc/15/61/08/204156108.db2.gz ACWGEVVBWNDRGI-KRWDZBQOSA-N -1 3 391.452 3.938 50 30 GHEAHM C=CCc1ccccc1OCCN(C)C(=O)c1c[n-]c2c(C)cccc2c1=O ZINC000055342005 519143136 /nfs/dbraw/zinc/14/31/36/519143136.db2.gz RCMLYAQYFWOIRM-UHFFFAOYSA-N -1 3 376.456 3.716 50 30 GHEAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](C)CC#N)c([N+](=O)[O-])c2)c(C)c1 ZINC000058406823 525301476 /nfs/dbraw/zinc/30/14/76/525301476.db2.gz DWWXULNFAFUGJQ-CQSZACIVSA-N -1 3 388.449 3.727 50 30 GHEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803507 525382696 /nfs/dbraw/zinc/38/26/96/525382696.db2.gz WKDVPOVBGUPKFL-WOOAAIBNSA-N -1 3 390.395 3.618 50 30 GHEAHM O=S1(=O)CC[C@@H](N(/N=C/c2c([O-])ccc3ccccc32)c2ccccc2)C1 ZINC000004760446 527309087 /nfs/dbraw/zinc/30/90/87/527309087.db2.gz PQCBRARPDVONEU-SDLXJUDFSA-N -1 3 380.469 3.573 50 30 GHEAHM O=C(NC([N-]c1ccccn1)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 ZINC000017241655 527466619 /nfs/dbraw/zinc/46/66/19/527466619.db2.gz DNMVQSGFABCSOM-UHFFFAOYSA-N -1 3 381.251 3.884 50 30 GHEAHM N#CC(=C([O-])c1ccc(N2CCOC2=O)cc1)c1ccc(C(F)(F)F)cn1 ZINC000048829832 570254592 /nfs/dbraw/zinc/25/45/92/570254592.db2.gz IREHUEXOFZBXNZ-AWEZNQCLSA-N -1 3 375.306 3.547 50 30 GHEAHM COc1ccc([N-]S(=O)(=O)c2ccc(Oc3ncccc3C#N)cc2)cc1 ZINC000012521173 570827947 /nfs/dbraw/zinc/82/79/47/570827947.db2.gz JNDYQLMLMXPDQF-UHFFFAOYSA-N -1 3 381.413 3.555 50 30 GHEAHM C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccccc1[O-] ZINC000004868595 571042762 /nfs/dbraw/zinc/04/27/62/571042762.db2.gz XHPMDQYFVQGXGJ-UHFFFAOYSA-N -1 3 384.436 3.707 50 30 GHEAHM O=C(CO/N=C/c1cc(Br)ccc1[O-])OCc1ccc(Cl)cc1 ZINC000023549963 836223688 /nfs/dbraw/zinc/22/36/88/836223688.db2.gz KUNLWLADCQEQAX-UFWORHAWSA-N -1 3 398.640 3.902 50 30 GHEAHM [O-]c1cc(O)ccc1-c1csc(=NC2CC2)n1N=Cc1ccc(F)cc1F ZINC000254392451 916629991 /nfs/dbraw/zinc/62/99/91/916629991.db2.gz ZLDOUPPLCHHQPJ-UHFFFAOYSA-N -1 3 387.411 3.851 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)c1cnc2ccccc2c1 ZINC000058142036 205164415 /nfs/dbraw/zinc/16/44/15/205164415.db2.gz OAFDTKAJPNNEJH-OAHLLOKOSA-N -1 3 375.428 3.649 50 30 GHEAHM [O-]c1csc(NN=Cc2c(OCc3ccccc3)ccc3ccccc32)n1 ZINC000004670370 527016976 /nfs/dbraw/zinc/01/69/76/527016976.db2.gz LCBODEHHZKQUMC-WSDLNYQXSA-N -1 3 375.453 3.972 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005800779 570536959 /nfs/dbraw/zinc/53/69/59/570536959.db2.gz PKWBHVGKEAFMGP-LJQANCHMSA-N -1 3 385.423 3.876 50 30 GHEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005800779 570536961 /nfs/dbraw/zinc/53/69/61/570536961.db2.gz PKWBHVGKEAFMGP-LJQANCHMSA-N -1 3 385.423 3.876 50 30 GHEAHM CC(=O)C1=C([O-])C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc2c(c1)OCO2 ZINC000000849075 570661770 /nfs/dbraw/zinc/66/17/70/570661770.db2.gz YNXBQBZXORFDDR-KRWDZBQOSA-N -1 3 394.408 3.514 50 30 GHEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc2c(c1)OCO2 ZINC000000849075 570661772 /nfs/dbraw/zinc/66/17/72/570661772.db2.gz YNXBQBZXORFDDR-KRWDZBQOSA-N -1 3 394.408 3.514 50 30 GHEAHM CC(=O)C1=C([O-])C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000000849076 570661904 /nfs/dbraw/zinc/66/19/04/570661904.db2.gz YNXBQBZXORFDDR-QGZVFWFLSA-N -1 3 394.408 3.514 50 30 GHEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000000849076 570661907 /nfs/dbraw/zinc/66/19/07/570661907.db2.gz YNXBQBZXORFDDR-QGZVFWFLSA-N -1 3 394.408 3.514 50 30 GHEAHM [O-]c1cc(O)ccc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000012467918 570671603 /nfs/dbraw/zinc/67/16/03/570671603.db2.gz CDGPPGCEYYZDBQ-PCLIKHOPSA-N -1 3 385.467 3.819 50 30 GHEAHM O=c1c(C=NC[C@H]2CCCO2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000001192481 570792536 /nfs/dbraw/zinc/79/25/36/570792536.db2.gz ZJRJXMQHGGLBOM-PRMNVEQPSA-N -1 3 396.394 3.804 50 30 GHEAHM N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1cc2c(s1)CCCCC2 ZINC000103505198 570885745 /nfs/dbraw/zinc/88/57/45/570885745.db2.gz VRTXZYMXRAYVJQ-HNNXBMFYSA-N -1 3 396.468 3.749 50 30 GHEAHM N#Cc1cn2c3ccccc3nc2nc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000005296673 204124303 /nfs/dbraw/zinc/12/43/03/204124303.db2.gz QXVAKCXXDCDDDL-UHFFFAOYSA-N -1 3 392.762 3.568 50 30 GHEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000005668958 204146539 /nfs/dbraw/zinc/14/65/39/204146539.db2.gz NLQYVQIKDKJUNR-GOSISDBHSA-N -1 3 384.819 3.787 50 30 GHEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(Cl)cc2)cc1 ZINC000005668958 204146541 /nfs/dbraw/zinc/14/65/41/204146541.db2.gz NLQYVQIKDKJUNR-GOSISDBHSA-N -1 3 384.819 3.787 50 30 GHEAHM CCCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/c3ccccc3)S2)cc1 ZINC000005694944 520396806 /nfs/dbraw/zinc/39/68/06/520396806.db2.gz CDXNTSWLRYRRJL-KRWDZBQOSA-N -1 3 383.473 3.723 50 30 GHEAHM N#CC(=C([O-])c1ccc(N2CCOC2=O)cc1)c1ccc(C(F)(F)F)cn1 ZINC000048829834 570254670 /nfs/dbraw/zinc/25/46/70/570254670.db2.gz IREHUEXOFZBXNZ-CQSZACIVSA-N -1 3 375.306 3.547 50 30 GHEAHM O=C1C=CC(=NNc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)C=C1 ZINC000006146841 570276991 /nfs/dbraw/zinc/27/69/91/570276991.db2.gz MCNCZMJQSKUZDN-UHFFFAOYSA-N -1 3 387.848 3.604 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1ccc(Cl)cc1Cl ZINC000015746420 570903375 /nfs/dbraw/zinc/90/33/75/570903375.db2.gz KEYYVAMSUHBOLC-FULVDIRDSA-N -1 3 394.283 3.863 50 30 GHEAHM CCCSC(=N)NN=Cc1cc(C)cc(C=NNC(=N)SCCC)c1[O-] ZINC000606446845 859837884 /nfs/dbraw/zinc/83/78/84/859837884.db2.gz WIVUGSSNPYQFEL-UHFFFAOYSA-N -1 3 394.570 3.704 50 30 GHEAHM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCCC3)C2=O)c(OC)c1 ZINC000020572933 860609127 /nfs/dbraw/zinc/60/91/27/860609127.db2.gz RUGHDLCQBGNZNR-JAIQZWGSSA-N -1 3 395.455 3.930 50 30 GHEAHM COc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000000827135 206325199 /nfs/dbraw/zinc/32/51/99/206325199.db2.gz RAGIFWXCWCNFAE-LLVKDONJSA-N -1 3 385.514 3.880 50 30 GHEAHM O=c1[nH][n-]c2c1[C@@H](c1ccccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196973 207094997 /nfs/dbraw/zinc/09/49/97/207094997.db2.gz LGZNPSPXOMMPHM-QFYYESIMSA-N -1 3 379.441 3.841 50 30 GHEAHM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC3)C2=O)cc1OC ZINC000020759839 523421916 /nfs/dbraw/zinc/42/19/16/523421916.db2.gz HSNXMJIMDXQLDM-NDENLUEZSA-N -1 3 381.428 3.621 50 30 biogenic GHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)c1 ZINC000017056631 525785208 /nfs/dbraw/zinc/78/52/08/525785208.db2.gz PIOQRZWBVIACIV-HXUWFJFHSA-N -1 3 386.407 3.873 50 30 GHEAHM CC/C(=N\OC(=O)CC(=O)O/N=C(\CC)c1ccccc1O)c1ccccc1[O-] ZINC000004679347 570825378 /nfs/dbraw/zinc/82/53/78/570825378.db2.gz PZGALUXCVKEGAT-LKNRODPVSA-N -1 3 398.415 3.503 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1cccc2ccccc21 ZINC000016671334 570930368 /nfs/dbraw/zinc/93/03/68/570930368.db2.gz RYJCLKOJLWAPJU-MEGCXXLRSA-N -1 3 375.453 3.710 50 30 GHEAHM N#CC1(NC(=O)CSc2nnc([N-]c3ccccc3F)s2)CCCCC1 ZINC000003386633 230830297 /nfs/dbraw/zinc/83/02/97/230830297.db2.gz KMQFZSXKXBEXDW-UHFFFAOYSA-N -1 3 391.497 3.856 50 30 GHEAHM CN1CCc2nc(C=Cc3cccc(OCc4cccc(C#N)c4)c3)[n-]c(=O)c2C1 ZINC000328589728 206230802 /nfs/dbraw/zinc/23/08/02/206230802.db2.gz JPVJEGFOJJJCIV-CMDGGOBGSA-N -1 3 398.466 3.791 50 30 GHEAHM Cc1nc2ccccc2nc1[C@H]1c2c(=O)[nH][n-]c2NC2=C1C(=O)CC(C)(C)C2 ZINC000018200369 207095648 /nfs/dbraw/zinc/09/56/48/207095648.db2.gz TYPKYOFQIHMDFH-MRXNPFEDSA-N -1 3 375.432 3.568 50 30 GHEAHM COc1cc(CN=NC(=S)Nc2ccccc2)cc(Br)c1[O-] ZINC000005329669 521987218 /nfs/dbraw/zinc/98/72/18/521987218.db2.gz ZGSCMWJWYZRLKW-RQZCQDPDSA-N -1 3 380.267 3.895 50 30 GHEAHM N=C(NN=Cc1c([O-])ccc2ccccc21)NN=Cc1c(O)ccc2ccccc21 ZINC000072370084 526825143 /nfs/dbraw/zinc/82/51/43/526825143.db2.gz VDECSRBUSSVHBG-BKHCZYBLSA-N -1 3 397.438 3.886 50 30 GHEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cc2cccc(Br)c2o1 ZINC000103613718 570887241 /nfs/dbraw/zinc/88/72/41/570887241.db2.gz IMIFHQIKKUPDHX-LLVKDONJSA-N -1 3 384.189 3.551 50 30 GHEAHM Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3nnc(C(F)(F)F)[n-]3)C2)c1 ZINC000040153409 856685248 /nfs/dbraw/zinc/68/52/48/856685248.db2.gz PERQVYOONLXHRG-LBPRGKRZSA-N -1 3 395.385 3.581 50 30 GHEAHM Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3nc(C(F)(F)F)n[n-]3)C2)c1 ZINC000040153409 856685252 /nfs/dbraw/zinc/68/52/52/856685252.db2.gz PERQVYOONLXHRG-LBPRGKRZSA-N -1 3 395.385 3.581 50 30 GHEAHM CCOC(=O)C(=Cc1ccc(C#N)cc1)c1nc(=O)c2c(C)c(C)sc2[n-]1 ZINC000033662737 206303145 /nfs/dbraw/zinc/30/31/45/206303145.db2.gz KTXTURUFTYRHJI-OQLLNIDSSA-N -1 3 379.441 3.577 50 30 GHEAHM COc1cccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2nc3ccccc3s2)c1 ZINC000000849071 206328287 /nfs/dbraw/zinc/32/82/87/206328287.db2.gz LDAGJFWSWBRPIC-KRWDZBQOSA-N -1 3 380.425 3.794 50 30 GHEAHM COc1cccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000000849071 206328291 /nfs/dbraw/zinc/32/82/91/206328291.db2.gz LDAGJFWSWBRPIC-KRWDZBQOSA-N -1 3 380.425 3.794 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000019138181 207103984 /nfs/dbraw/zinc/10/39/84/207103984.db2.gz POCNSYPRTDRBEE-FQEVSTJZSA-N -1 3 386.407 3.879 50 30 GHEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000019138181 207103987 /nfs/dbraw/zinc/10/39/87/207103987.db2.gz POCNSYPRTDRBEE-FQEVSTJZSA-N -1 3 386.407 3.879 50 30 GHEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)cc1OC)O2 ZINC000020624751 520740741 /nfs/dbraw/zinc/74/07/41/520740741.db2.gz SJQQZMBAEXSEHO-JAIQZWGSSA-N -1 3 383.444 3.867 50 30 GHEAHM COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1ccccn1 ZINC000102858654 524801707 /nfs/dbraw/zinc/80/17/07/524801707.db2.gz FPTRVBCZHXFQAF-GHNGSUTGSA-N -1 3 392.436 3.778 50 30 GHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001122547 526824495 /nfs/dbraw/zinc/82/44/95/526824495.db2.gz GBEULWOVSPVKMA-KRWDZBQOSA-N -1 3 394.339 3.559 50 30 GHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1 ZINC000006412887 570405408 /nfs/dbraw/zinc/40/54/08/570405408.db2.gz UOIGFWJJOWWEIF-LJQANCHMSA-N -1 3 390.395 3.775 50 30 GHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)c1 ZINC000005800535 570693536 /nfs/dbraw/zinc/69/35/36/570693536.db2.gz HOBWIUAGGXDUHQ-IBGZPJMESA-N -1 3 390.395 3.775 50 30 GHEAHM CC(=NN=C1SC(CC(=O)[O-])C(=O)N1c1ccccc1)c1ccc(C)cc1 ZINC000252594825 571003388 /nfs/dbraw/zinc/00/33/88/571003388.db2.gz BVEKQTALLSFZOA-QGZVFWFLSA-N -1 3 381.457 3.698 50 30 GHEAHM COc1ccc(-c2cc(-c3ccc([O-])cc3OC)c(C#N)c(N)n2)cc1OC ZINC000067688901 901062468 /nfs/dbraw/zinc/06/24/68/901062468.db2.gz SVVSDDPKIPZUEJ-UHFFFAOYSA-N -1 3 377.400 3.601 50 30 GHEAHM C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccccc1[O-] ZINC000000818420 206248724 /nfs/dbraw/zinc/24/87/24/206248724.db2.gz GCDYHMMSYJOYNS-UHFFFAOYSA-N -1 3 392.484 3.518 50 30 GHEAHM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)CCC1 ZINC000013351090 518884331 /nfs/dbraw/zinc/88/43/31/518884331.db2.gz YVKSUFYIHVBWTM-UHFFFAOYSA-N -1 3 398.528 3.828 50 30 GHEAHM CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2ccccc2F)C(=S)SC1(C)C ZINC000004795073 520633242 /nfs/dbraw/zinc/63/32/42/520633242.db2.gz LPUCBTOGWHABAG-XLTHYULKSA-N -1 3 398.529 3.799 50 30 GHEAHM CCOc1ccccc1/C=C/C(=O)c1cc(Br)ccc(=O)c1[O-] ZINC000004667475 521447926 /nfs/dbraw/zinc/44/79/26/521447926.db2.gz ZASHVNBBZIKTAZ-VQHVLOKHSA-N -1 3 375.218 3.810 50 30 GHEAHM COC(=O)c1cc(/N=C/c2c([O-])ccc3ccccc32)ccc1N1CCOCC1 ZINC000102414103 521797549 /nfs/dbraw/zinc/79/75/49/521797549.db2.gz BJELQHPFCRYKQZ-BUVRLJJBSA-N -1 3 390.439 3.919 50 30 GHEAHM CCNC(=O)COc1ccc(/C=C2/C(=O)c3c(c(C)ccc3[O-])[C@H]2C)cc1OC ZINC000096935774 528108716 /nfs/dbraw/zinc/10/87/16/528108716.db2.gz UOZJRJIVFAGZGZ-KNGSKEOJSA-N -1 3 395.455 3.608 50 30 GHEAHM Cc1cc2c(c([O-])c1)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000011865213 570440245 /nfs/dbraw/zinc/44/02/45/570440245.db2.gz SJAZSQOXSUAALB-UUASQNMZSA-N -1 3 389.201 3.946 50 30 GHEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)cc2)s1 ZINC000006622069 570485367 /nfs/dbraw/zinc/48/53/67/570485367.db2.gz ACWGEVVBWNDRGI-QGZVFWFLSA-N -1 3 391.452 3.938 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@H]2c2cccc(O)c2)cc1 ZINC000005409015 570586396 /nfs/dbraw/zinc/58/63/96/570586396.db2.gz RGYARUQPTKANAB-FQEVSTJZSA-N -1 3 386.407 3.879 50 30 GHEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@H]2c2cccc(O)c2)cc1 ZINC000005409015 570586398 /nfs/dbraw/zinc/58/63/98/570586398.db2.gz RGYARUQPTKANAB-FQEVSTJZSA-N -1 3 386.407 3.879 50 30 GHEAHM CCN1C=C(c2csc(=NN=Cc3ccco3)[n-]2)[C@H](c2ccccc2)NC1=O ZINC000012321067 843557049 /nfs/dbraw/zinc/55/70/49/843557049.db2.gz WOCNAFZDXPKNFE-NIQDBXHUSA-N -1 3 393.472 3.731 50 30 GHEAHM Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)Nc3nnc(C(F)(F)F)[n-]3)C2)c1 ZINC000040153410 856685184 /nfs/dbraw/zinc/68/51/84/856685184.db2.gz PERQVYOONLXHRG-GFCCVEGCSA-N -1 3 395.385 3.581 50 30 GHEAHM Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)Nc3nc(C(F)(F)F)n[n-]3)C2)c1 ZINC000040153410 856685191 /nfs/dbraw/zinc/68/51/91/856685191.db2.gz PERQVYOONLXHRG-GFCCVEGCSA-N -1 3 395.385 3.581 50 30 GHEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2nc3ccccc3s2)cc1 ZINC000000846454 206327833 /nfs/dbraw/zinc/32/78/33/206327833.db2.gz CXCOJZXINLOCOY-KRWDZBQOSA-N -1 3 380.425 3.794 50 30 GHEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000000846454 206327836 /nfs/dbraw/zinc/32/78/36/206327836.db2.gz CXCOJZXINLOCOY-KRWDZBQOSA-N -1 3 380.425 3.794 50 30 GHEAHM Cc1ccc(CN2CCN(/N=C\c3cc(Br)ccc3[O-])CC2)cc1 ZINC000019773194 524455489 /nfs/dbraw/zinc/45/54/89/524455489.db2.gz FALYANJBKWCKGZ-BKUYFWCQSA-N -1 3 388.309 3.615 50 30 GHEAHM COc1ccccc1[C@H]1c2c([n-]n(-c3ccccc3)c2=O)NC2=C1C(=O)CCC2 ZINC000012348559 570369018 /nfs/dbraw/zinc/36/90/18/570369018.db2.gz DCEYYFFUADBUEV-LJQANCHMSA-N -1 3 387.439 3.739 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000104248966 570898934 /nfs/dbraw/zinc/89/89/34/570898934.db2.gz AKEXBZLHASRRLX-GROYHEBESA-N -1 3 391.452 3.781 50 30 GHEAHM CC(=N[N-]S(=O)(=O)Cc1ccccc1)c1ccc(N2CCCCCC2)cc1 ZINC000254554889 916809153 /nfs/dbraw/zinc/80/91/53/916809153.db2.gz HUSBAKLYERTMKS-UHFFFAOYSA-N -1 3 385.533 3.911 50 30 GHEAHM O=c1[nH][n-]c2c1[C@@H](c1ccc(O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196466 207095414 /nfs/dbraw/zinc/09/54/14/207095414.db2.gz GHXGWMZSFYQBBM-ZBEGNZNMSA-N -1 3 379.441 3.841 50 30 GHEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc(O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196466 207095419 /nfs/dbraw/zinc/09/54/19/207095419.db2.gz GHXGWMZSFYQBBM-ZBEGNZNMSA-N -1 3 379.441 3.841 50 30 GHEAHM Cc1nn(-c2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc([O-])c(O)c3)c12 ZINC000020517695 207201249 /nfs/dbraw/zinc/20/12/49/207201249.db2.gz BFQNNWJGBVXROK-UHFFFAOYSA-N -1 3 391.818 3.914 50 30 GHEAHM Cc1ccccc1COc1ccc2ccccc2c1C=NNc1[n-]c(=O)nnc1C ZINC000004422775 525174944 /nfs/dbraw/zinc/17/49/44/525174944.db2.gz HWOKZFNIJFIIDO-ZMOGYAJESA-N -1 3 399.454 3.960 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccccn2)S[C@@H]1Cc1cccc(SC(F)F)c1 ZINC000009317762 527043093 /nfs/dbraw/zinc/04/30/93/527043093.db2.gz CIZCEUDVSNCUDP-YVJZOELXSA-N -1 3 392.456 3.561 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OCc1c(Cl)cccc1Cl ZINC000006651109 570519581 /nfs/dbraw/zinc/51/95/81/570519581.db2.gz UGQWIPSFCMALFC-UHFFFAOYSA-N -1 3 379.243 3.846 50 30 GHEAHM C=C(C)COc1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000001878372 570821827 /nfs/dbraw/zinc/82/18/27/570821827.db2.gz QBDFATXJHXCPJA-RXVVDRJESA-N -1 3 392.455 3.820 50 30 biogenic GHEAHM N#CC(=C([N-]S(=O)(=O)c1ccc(F)cc1)c1ccccc1)c1ccccn1 ZINC000005571963 902739907 /nfs/dbraw/zinc/73/99/07/902739907.db2.gz KZIGGHDFOZBVHI-DXXYHEOZSA-N -1 3 379.416 3.706 50 30 GHEAHM COc1cc(-c2c3c(C)nn(-c4ccc(F)cc4)c3nc(N)c2C#N)ccc1[O-] ZINC000020517582 207201004 /nfs/dbraw/zinc/20/10/04/207201004.db2.gz NPDYBEJUGJIPPR-UHFFFAOYSA-N -1 3 389.390 3.703 50 30 GHEAHM COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1 ZINC000020719391 524187137 /nfs/dbraw/zinc/18/71/37/524187137.db2.gz XEIDPQDNCQZQQV-KPZWWZAWSA-N -1 3 378.388 3.651 50 30 GHEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102877196 525214055 /nfs/dbraw/zinc/21/40/55/525214055.db2.gz UGVNWAYELMODSX-GROYHEBESA-N -1 3 392.436 3.778 50 30 GHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000004312327 570367110 /nfs/dbraw/zinc/36/71/10/570367110.db2.gz WBUKVYJZBVYBOL-GOSISDBHSA-N -1 3 378.359 3.592 50 30 GHEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2ccccc2)s1 ZINC000005800693 570535443 /nfs/dbraw/zinc/53/54/43/570535443.db2.gz JQABHQTYEDVZIT-QGZVFWFLSA-N -1 3 391.452 3.938 50 30 GHEAHM O=c1oc2ccccc2cc1-c1csc(=NN=Cc2cccc([N+](=O)[O-])c2)[n-]1 ZINC000012360300 570645585 /nfs/dbraw/zinc/64/55/85/570645585.db2.gz QTDIHIWIWBLSDI-KEBDBYFISA-N -1 3 392.396 3.693 50 30 GHEAHM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000005800551 570693609 /nfs/dbraw/zinc/69/36/09/570693609.db2.gz DTUAIIPCDIPXOQ-IBGZPJMESA-N -1 3 390.395 3.775 50 30 GHEAHM C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2[O-])nnc1-c1ccco1 ZINC000013858105 570864892 /nfs/dbraw/zinc/86/48/92/570864892.db2.gz SFAFVMAFPNMUCD-UHFFFAOYSA-N -1 3 390.852 3.814 50 30 GHEAHM Cc1ccc(C)c(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccncc2)c1 ZINC000016736693 570932161 /nfs/dbraw/zinc/93/21/61/570932161.db2.gz BWKPUNPFUUCVKR-KRWDZBQOSA-N -1 3 391.452 3.938 50 30 GHEAHM CC(C)N1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2C1 ZINC000002272190 860566405 /nfs/dbraw/zinc/56/64/05/860566405.db2.gz HMAGRFYYXYDZQF-UHFFFAOYSA-N -1 3 384.530 3.513 50 30 GHEAHM CCC[C@H]1Cc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000002218677 882958720 /nfs/dbraw/zinc/95/87/20/882958720.db2.gz LUCTZCRGRROOSO-ZDUSSCGKSA-N -1 3 385.514 3.988 50 30 aggregator GHEAHM [O-]/N=C(\c1ncc(C(F)(F)F)cc1Cl)N1CCN(Cc2ccccc2)CC1 ZINC000020365177 207190058 /nfs/dbraw/zinc/19/00/58/207190058.db2.gz IPUWUECHBMZJSD-JJIBRWJFSA-N -1 3 398.816 3.707 50 30 GHEAHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl ZINC000026676316 207317125 /nfs/dbraw/zinc/31/71/25/207317125.db2.gz JPVNWIKWBOATKU-UHFFFAOYSA-N -1 3 391.880 3.541 50 30 GHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1 ZINC000102878945 523377158 /nfs/dbraw/zinc/37/71/58/523377158.db2.gz PBXFQXYMXHPNJG-LFVOPCPISA-N -1 3 390.395 3.618 50 30 GHEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803504 525213835 /nfs/dbraw/zinc/21/38/35/525213835.db2.gz WKDVPOVBGUPKFL-LFVOPCPISA-N -1 3 390.395 3.618 50 30 GHEAHM O=C1CS/C(=N\N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)[N-]1 ZINC000004481998 570377742 /nfs/dbraw/zinc/37/77/42/570377742.db2.gz WTBPTNYOMQCAGG-ZBKNUEDVSA-N -1 3 377.828 3.611 50 30 GHEAHM N#Cc1c(Cl)nsc1N1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1 ZINC000052427767 570749518 /nfs/dbraw/zinc/74/95/18/570749518.db2.gz SKPDJVGQSOUPEC-UHFFFAOYSA-N -1 3 397.287 3.882 50 30 GHEAHM C=C(Cl)C[S@](=O)Cc1nc(=O)c2c([n-]1)sc(C)c2-c1ccccc1 ZINC000032801309 570825134 /nfs/dbraw/zinc/82/51/34/570825134.db2.gz CQHHLTASQQHPAO-XMMPIXPASA-N -1 3 378.906 3.961 50 30 GHEAHM Cc1sc2[n-]c([C@@]3(C#N)Cc4ccccc4N4CCC[C@@H]43)nc(=O)c2c1C ZINC000003426144 862400068 /nfs/dbraw/zinc/40/00/68/862400068.db2.gz HJMLXKFSFDRMEZ-IIBYNOLFSA-N -1 3 376.485 3.588 50 30 GHEAHM Cc1sc2nc(C)n(/N=C/c3cc(Br)ccc3[O-])c(=O)c2c1C ZINC000000799888 206323335 /nfs/dbraw/zinc/32/33/35/206323335.db2.gz OQQCESQDLZRCMS-CNHKJKLMSA-N -1 3 392.278 3.734 50 30 GHEAHM COc1ccccc1[C@H]1C(C(C)=O)=C([O-])C(=O)N1c1nc2ccccc2s1 ZINC000000849073 206327550 /nfs/dbraw/zinc/32/75/50/206327550.db2.gz YYCLVRWXZGBNJM-KRWDZBQOSA-N -1 3 380.425 3.794 50 30 GHEAHM COc1ccccc1[C@H]1C(=C(C)[O-])C(=O)C(=O)N1c1nc2ccccc2s1 ZINC000000849073 206327553 /nfs/dbraw/zinc/32/75/53/206327553.db2.gz YYCLVRWXZGBNJM-KRWDZBQOSA-N -1 3 380.425 3.794 50 30 GHEAHM CCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(C)c1[O-] ZINC000001237202 206370812 /nfs/dbraw/zinc/37/08/12/206370812.db2.gz ODZYPXIYMMUOQN-KEBDBYFISA-N -1 3 386.249 3.618 50 30 GHEAHM CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2ccc(C)cc2)C(=S)SC1(C)C ZINC000004794995 208546073 /nfs/dbraw/zinc/54/60/73/208546073.db2.gz ALYHJNJFVGBSPQ-SLDJAQPHSA-N -1 3 394.566 3.968 50 30 GHEAHM C[C@@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)C1 ZINC000020611371 524231048 /nfs/dbraw/zinc/23/10/48/524231048.db2.gz UKJAQMZQDMSSSC-YYLUKMIBSA-N -1 3 393.439 3.969 50 30 biogenic GHEAHM COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1ccccn1 ZINC000102858651 524744556 /nfs/dbraw/zinc/74/45/56/524744556.db2.gz FPTRVBCZHXFQAF-SELCWUDQSA-N -1 3 392.436 3.778 50 30 GHEAHM O=c1oc2ccccc2cc1-c1csc(=NN=Cc2cccc([N+](=O)[O-])c2)[n-]1 ZINC000017138037 527499261 /nfs/dbraw/zinc/49/92/61/527499261.db2.gz QTDIHIWIWBLSDI-JMIUGGIZSA-N -1 3 392.396 3.693 50 30 GHEAHM NC1=NN(c2ccccc2)C(=O)C1=N[N-]c1c(Cl)cc(Cl)cc1Cl ZINC000252639042 871682121 /nfs/dbraw/zinc/68/21/21/871682121.db2.gz YHTSLBREMXLAKZ-UHFFFAOYSA-N -1 3 382.638 3.734 50 30 GHEAHM CCC[C@@H]1Cc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000002218679 882960379 /nfs/dbraw/zinc/96/03/79/882960379.db2.gz LUCTZCRGRROOSO-CYBMUJFWSA-N -1 3 385.514 3.988 50 30 aggregator GHEAHM Cc1cc(C(C#N)=C([O-])c2ccc(-c3noc(C(F)(F)F)n3)cc2)nc(C)n1 ZINC000097001606 231002301 /nfs/dbraw/zinc/00/23/01/231002301.db2.gz SACBUYJTHBXSRT-CYBMUJFWSA-N -1 3 387.321 3.652 50 30 GHEAHM O=C1c2ccc([O-])c(CN3CCCCC3)c2O/C1=C\c1ccc2c(c1)OCO2 ZINC000002133426 206292390 /nfs/dbraw/zinc/29/23/90/206292390.db2.gz OGWHLYVANZQMBK-JAIQZWGSSA-N -1 3 379.412 3.723 50 30 biogenic GHEAHM O=C1CCCC2=C1C(c1ccc([O-])c(Br)c1)C1=C(CCCC1=O)N2 ZINC000001408517 206379300 /nfs/dbraw/zinc/37/93/00/206379300.db2.gz PKAVGAVHNYCUSL-UHFFFAOYSA-N -1 3 388.261 3.856 50 30 GHEAHM COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036257157 522895391 /nfs/dbraw/zinc/89/53/91/522895391.db2.gz VDCKTLUFXGLDLF-MHWRWJLKSA-N -1 3 385.416 3.993 50 30 GHEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccco2)sc1C ZINC000102861693 526960657 /nfs/dbraw/zinc/96/06/57/526960657.db2.gz RORWUNNAQKBHSI-UYTDBDHRSA-N -1 3 380.425 3.979 50 30 GHEAHM N/C(=N\[O-])c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1 ZINC000004393687 570373360 /nfs/dbraw/zinc/37/33/60/570373360.db2.gz MZNCDCKMCIGMHT-UHFFFAOYSA-N -1 3 377.447 3.960 50 30 GHEAHM C=C(C)COc1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000001878378 570438167 /nfs/dbraw/zinc/43/81/67/570438167.db2.gz QBDFATXJHXCPJA-WIYYLYMNSA-N -1 3 392.455 3.820 50 30 GHEAHM CCOC(=O)[C@@]([O-])(c1ccc(/N=C/c2ccc(OC)cc2)cc1)C(F)(F)F ZINC000002300558 855184312 /nfs/dbraw/zinc/18/43/12/855184312.db2.gz PPTGUPXOIMLBCI-KCDOPAPYSA-N -1 3 381.350 3.759 50 30 GHEAHM COc1cccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2nc3ccccc3s2)c1 ZINC000000849072 206327280 /nfs/dbraw/zinc/32/72/80/206327280.db2.gz LDAGJFWSWBRPIC-QGZVFWFLSA-N -1 3 380.425 3.794 50 30 GHEAHM COc1cccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000000849072 206327289 /nfs/dbraw/zinc/32/72/89/206327289.db2.gz LDAGJFWSWBRPIC-QGZVFWFLSA-N -1 3 380.425 3.794 50 30 GHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000000847241 206327911 /nfs/dbraw/zinc/32/79/11/206327911.db2.gz WTQXEOYEEDSBTM-QGZVFWFLSA-N -1 3 391.851 3.585 50 30 GHEAHM CCOC(=O)C(=N[N-]c1ccccc1OC)C(=O)CSc1ccc(C)cc1 ZINC000100298864 520398046 /nfs/dbraw/zinc/39/80/46/520398046.db2.gz YCXOJYAMFZRHKM-QOCHGBHMSA-N -1 3 386.473 3.696 50 30 GHEAHM CCOC(=O)[C@@]([O-])(c1ccc(/N=C/c2ccc(F)cc2)c(OC)c1)C(F)(F)F ZINC000002344825 521176424 /nfs/dbraw/zinc/17/64/24/521176424.db2.gz JNXXJGNEYFKWKI-DAFNMPDCSA-N -1 3 399.340 3.898 50 30 GHEAHM CCOC(=O)[C@]([O-])(c1ccc(/N=C/c2ccc(F)cc2)c(OC)c1)C(F)(F)F ZINC000004770024 521350364 /nfs/dbraw/zinc/35/03/64/521350364.db2.gz JNXXJGNEYFKWKI-SFQCIDFKSA-N -1 3 399.340 3.898 50 30 GHEAHM COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc([O-])cc2)C1=O ZINC000036257229 522896845 /nfs/dbraw/zinc/89/68/45/522896845.db2.gz ABJAPHFYJSWEQR-LFIBNONCSA-N -1 3 383.425 3.554 50 30 GHEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2cccc3ccccc32)c1 ZINC000017078450 524871881 /nfs/dbraw/zinc/87/18/81/524871881.db2.gz DCXKXVVPZJNHQH-STZFKDTASA-N -1 3 384.457 3.560 50 30 GHEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC3)C2=O)c1OC ZINC000020611362 525767438 /nfs/dbraw/zinc/76/74/38/525767438.db2.gz QGBIMGAPWAPGLR-UNOMPAQXSA-N -1 3 381.428 3.621 50 30 biogenic GHEAHM CCOc1cc(/C=N/N=c2/scc(C)n2CC)cc(Br)c1[O-] ZINC000002887883 570520177 /nfs/dbraw/zinc/52/01/77/570520177.db2.gz VCDWRIFAKPEDFG-FUMQFTAPSA-N -1 3 384.299 3.680 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC(c1ccccc1)c1ccccc1 ZINC000005270119 570545841 /nfs/dbraw/zinc/54/58/41/570545841.db2.gz BHGWYLZSQWKRFK-UHFFFAOYSA-N -1 3 385.467 3.702 50 30 GHEAHM [O-]c1nc(NN=Cc2cccnc2)sc1Cc1ccc(SC(F)F)cc1 ZINC000008671327 922113517 /nfs/dbraw/zinc/11/35/17/922113517.db2.gz MDZXZLAUBVXCAV-AWEZNQCLSA-N -1 3 392.456 3.561 50 30 GHEAHM CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cccc(O)c2[O-])C1=O ZINC000036258279 520536793 /nfs/dbraw/zinc/53/67/93/520536793.db2.gz QDVVDCFYKDUZDW-LFIBNONCSA-N -1 3 397.452 3.950 50 30 GHEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1ccc(C(=O)OC)cc1)O2 ZINC000036065986 520741914 /nfs/dbraw/zinc/74/19/14/520741914.db2.gz ZWGWLEKZFBFZLT-XDHOZWIPSA-N -1 3 381.428 3.637 50 30 GHEAHM C[C@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)C1 ZINC000020611373 524092921 /nfs/dbraw/zinc/09/29/21/524092921.db2.gz UKJAQMZQDMSSSC-LKEIMFIWSA-N -1 3 393.439 3.969 50 30 biogenic GHEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccc(O)c2)no1 ZINC000017858019 525050559 /nfs/dbraw/zinc/05/05/59/525050559.db2.gz VASJWERYFQUINM-LJQANCHMSA-N -1 3 390.395 3.780 50 30 GHEAHM N#Cc1ccccc1NC(=O)CSc1n[n-]c(COc2ccc(Cl)cc2)n1 ZINC000012846864 570265247 /nfs/dbraw/zinc/26/52/47/570265247.db2.gz OCYKQKDYDNLOGC-UHFFFAOYSA-N -1 3 399.863 3.640 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1cccc(Cl)c1Cl ZINC000004935916 570418700 /nfs/dbraw/zinc/41/87/00/570418700.db2.gz AYHUGVLHLFTQQJ-UMXKZIAQSA-N -1 3 394.283 3.863 50 30 GHEAHM COc1cc(C=NN=c2sc3ccccc3n2C)cc(Br)c1[O-] ZINC000254821971 917058156 /nfs/dbraw/zinc/05/81/56/917058156.db2.gz UNKGMNJMCVRIIY-UHFFFAOYSA-N -1 3 392.278 3.651 50 30 GHEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccncc1 ZINC000018195875 207094976 /nfs/dbraw/zinc/09/49/76/207094976.db2.gz SPCIWHKEBDVFPW-GOSISDBHSA-N -1 3 386.455 3.761 50 30 GHEAHM CC(C)Oc1cccc([C@@H]2NN[C@H]([S-])N2/N=C/c2c[nH]c3ccccc23)c1 ZINC000019171139 207105840 /nfs/dbraw/zinc/10/58/40/207105840.db2.gz YRGSNLVBEKDFTA-JVFQJLJGSA-N -1 3 381.505 3.611 50 30 GHEAHM CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cccc(O)c2[O-])C1=O ZINC000036258108 520534262 /nfs/dbraw/zinc/53/42/62/520534262.db2.gz DLNCWGMOJSYAAQ-LFIBNONCSA-N -1 3 397.452 3.950 50 30 GHEAHM CCOC(=O)c1cc(/N=C/c2cc(Cl)ccc2[O-])ccc1N1CCOCC1 ZINC000102423467 521426682 /nfs/dbraw/zinc/42/66/82/521426682.db2.gz CQMFOQNLKOSCLM-LPYMAVHISA-N -1 3 388.851 3.810 50 30 GHEAHM COc1cc(/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1[O-] ZINC000096766843 521982217 /nfs/dbraw/zinc/98/22/17/521982217.db2.gz GBJFFSKKOAJBQI-WAYWQWQTSA-N -1 3 378.808 3.976 50 30 GHEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N[C@H]2c2ccc(Cl)cc2Cl)c1 ZINC000006304710 570476478 /nfs/dbraw/zinc/47/64/78/570476478.db2.gz GUISHMWKADCDNK-HNNXBMFYSA-N -1 3 378.211 3.868 50 30 GHEAHM CCN1C=C(c2csc(=NN=Cc3ccco3)[n-]2)[C@@H](c2ccccc2)NC1=O ZINC000012321066 843556714 /nfs/dbraw/zinc/55/67/14/843556714.db2.gz WOCNAFZDXPKNFE-PGNNWUFWSA-N -1 3 393.472 3.731 50 30 GHEAHM CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccccc2[O-])C1=O ZINC000036258358 520537778 /nfs/dbraw/zinc/53/77/78/520537778.db2.gz LJUYTRYXWDMWLM-GZTJUZNOSA-N -1 3 397.452 3.944 50 30 GHEAHM Cc1nc(Cc2ccccc2)sc1C(=O)Nc1nnc(-c2ccccn2)[n-]1 ZINC000053527340 570325347 /nfs/dbraw/zinc/32/53/47/570325347.db2.gz LFZSDHHKSMJEIV-UHFFFAOYSA-N -1 3 376.445 3.859 50 30 GHEAHM Cc1nc(Cc2ccccc2)sc1C(=O)Nc1nc(-c2ccccn2)n[n-]1 ZINC000053527340 570325349 /nfs/dbraw/zinc/32/53/49/570325349.db2.gz LFZSDHHKSMJEIV-UHFFFAOYSA-N -1 3 376.445 3.859 50 30 GHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F ZINC000008996600 570545821 /nfs/dbraw/zinc/54/58/21/570545821.db2.gz BYPSQJYNMBUWPY-SFHVURJKSA-N -1 3 378.359 3.592 50 30 GHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000104210005 570898100 /nfs/dbraw/zinc/89/81/00/570898100.db2.gz UPUHKSHGXKIWEH-SELCWUDQSA-N -1 3 394.814 3.950 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccccc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018209008 207095131 /nfs/dbraw/zinc/09/51/31/207095131.db2.gz CHBOKXXLHVQAKQ-XHADFYDMSA-N -1 3 377.391 3.870 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2ccccc2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000018209268 207095887 /nfs/dbraw/zinc/09/58/87/207095887.db2.gz ZAOHHVHOCJBAGZ-SKCQWOFPSA-N -1 3 388.290 3.613 50 30 GHEAHM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(CCC)cc3)cc2)CC1 ZINC000033274703 518884982 /nfs/dbraw/zinc/88/49/82/518884982.db2.gz UEWCQAAVSMMIDB-UHFFFAOYSA-N -1 3 398.528 3.774 50 30 GHEAHM CN(CCN(C)/N=C/c1cc(Cl)ccc1O)/N=C/c1cc(Cl)ccc1[O-] ZINC000002901199 522807306 /nfs/dbraw/zinc/80/73/06/522807306.db2.gz RYIZKVFEQNDYQA-XHQRYOPUSA-N -1 3 395.290 3.636 50 30 GHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001122553 526824586 /nfs/dbraw/zinc/82/45/86/526824586.db2.gz GBEULWOVSPVKMA-QGZVFWFLSA-N -1 3 394.339 3.559 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000004339372 570369308 /nfs/dbraw/zinc/36/93/08/570369308.db2.gz HZEQUDKUOVXHIW-GTQIFZCBSA-N -1 3 393.390 3.575 50 30 GHEAHM COc1cc(CN=NC(=S)NCc2ccccc2)cc(Br)c1[O-] ZINC000011903695 570445431 /nfs/dbraw/zinc/44/54/31/570445431.db2.gz GMLMIEKKSZCQOS-VXLYETTFSA-N -1 3 394.294 3.573 50 30 GHEAHM O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3[N-][C@@H](c3ccc(O)cc3)C12 ZINC000012409601 570663262 /nfs/dbraw/zinc/66/32/62/570663262.db2.gz DIEFAULJNDTFRJ-GTNSWQLSSA-N -1 3 380.429 3.816 50 30 GHEAHM O=C1CS/C(=N\N=C\c2ccc(OCc3c(F)cccc3Cl)cc2)[N-]1 ZINC000005630760 570677333 /nfs/dbraw/zinc/67/73/33/570677333.db2.gz WTBPTNYOMQCAGG-DNTJNYDQSA-N -1 3 377.828 3.611 50 30 GHEAHM COC1(OC)c2cc(Br)ccc2O[C@@H](c2ccccc2)C1=N[O-] ZINC000252624432 571038162 /nfs/dbraw/zinc/03/81/62/571038162.db2.gz PNUSAESDTRDYAS-HNNXBMFYSA-N -1 3 378.222 3.859 50 30 GHEAHM [O-]c1ccc(Br)cc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1 ZINC000000945582 206336845 /nfs/dbraw/zinc/33/68/45/206336845.db2.gz FMEGNWHPMLOVAM-UDWIEESQSA-N -1 3 394.700 3.964 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccccc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018209004 207095007 /nfs/dbraw/zinc/09/50/07/207095007.db2.gz CHBOKXXLHVQAKQ-URMYYVDKSA-N -1 3 377.391 3.870 50 30 GHEAHM C=C(C)c1nc(C#N)c(N=NCc2cc(Br)c([O-])c(OC)c2)o1 ZINC000027562501 518649125 /nfs/dbraw/zinc/64/91/25/518649125.db2.gz ZLYCIPFVZSUGAQ-CNHKJKLMSA-N -1 3 377.198 3.502 50 30 GHEAHM C=CCNC(=O)[C@H](C)SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000008271725 518924699 /nfs/dbraw/zinc/92/46/99/518924699.db2.gz PGGIQOYRDHPJCK-LBPRGKRZSA-N -1 3 385.514 3.576 50 30 GHEAHM COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)cc2[O-])C1=O ZINC000036257389 522897512 /nfs/dbraw/zinc/89/75/12/522897512.db2.gz RITVLOVMSQAJSX-MHWRWJLKSA-N -1 3 383.425 3.554 50 30 GHEAHM COc1ccccc1[C@@H]1c2c([n-]n(-c3ccccc3)c2=O)NC2=C1C(=O)CCC2 ZINC000012348565 570369098 /nfs/dbraw/zinc/36/90/98/570369098.db2.gz DCEYYFFUADBUEV-IBGZPJMESA-N -1 3 387.439 3.739 50 30 GHEAHM CCCS(=O)(=O)c1nnc([N-]C(=O)c2ccc(Cl)cc2Cl)s1 ZINC000008738974 570538492 /nfs/dbraw/zinc/53/84/92/570538492.db2.gz CYNHNIRAHXJAEU-UHFFFAOYSA-N -1 3 380.278 3.665 50 30 GHEAHM C=C(C)COc1ccc(NC(=O)N2CCC(c3cc(=O)[n-]c(C)n3)CC2)cc1 ZINC000299761837 570653272 /nfs/dbraw/zinc/65/32/72/570653272.db2.gz ZHXXYSPCFWMMJL-UHFFFAOYSA-N -1 3 382.464 3.857 50 30 GHEAHM N#Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000139156796 570828308 /nfs/dbraw/zinc/82/83/08/570828308.db2.gz VGRWYYAIMNFKMI-FDFHNCONSA-N -1 3 395.418 3.609 50 30 GHEAHM CN(C)c1ccc(/N=C2\C=C(N3CCSCC3)C(=O)c3cccc([O-])c32)cc1 ZINC000002226084 209351672 /nfs/dbraw/zinc/35/16/72/209351672.db2.gz VSEUOGLCMXQFQP-PTGBLXJZSA-N -1 3 393.512 3.708 50 30 GHEAHM COc1cc(Br)c(/C=C2/Cc3c(cccc3[O-])C2=O)cc1OC ZINC000058481262 522019926 /nfs/dbraw/zinc/01/99/26/522019926.db2.gz FOPZTAFQPLNARV-WDZFZDKYSA-N -1 3 375.218 3.994 50 30 GHEAHM COCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102874782 523790514 /nfs/dbraw/zinc/79/05/14/523790514.db2.gz FFCPCFKPSRLYRE-DPEHCCBOSA-N -1 3 396.226 3.655 50 30 GHEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000102878076 525383307 /nfs/dbraw/zinc/38/33/07/525383307.db2.gz BOZNINNRXGFAMQ-NHFXJNLRSA-N -1 3 386.407 3.717 50 30 GHEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000102878076 525383315 /nfs/dbraw/zinc/38/33/15/525383315.db2.gz BOZNINNRXGFAMQ-NHFXJNLRSA-N -1 3 386.407 3.717 50 30 GHEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)cc2)s1 ZINC000102803428 526354815 /nfs/dbraw/zinc/35/48/15/526354815.db2.gz CBKVCNXZQCIFQE-GROYHEBESA-N -1 3 391.452 3.781 50 30 GHEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C([O-])C=Cc1ccccc1 ZINC000102515437 526957766 /nfs/dbraw/zinc/95/77/66/526957766.db2.gz IPAYMLVTMYUGJD-DYEZFNIYSA-N -1 3 383.407 3.659 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1cccs1)c1ccccc1 ZINC000012272200 570280018 /nfs/dbraw/zinc/28/00/18/570280018.db2.gz XFNCCUNOJLPICJ-OAQYLSRUSA-N -1 3 391.496 3.763 50 30 GHEAHM [O-]c1cc(O)ccc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000239030627 570428019 /nfs/dbraw/zinc/42/80/19/570428019.db2.gz CDGPPGCEYYZDBQ-UHFFFAOYSA-N -1 3 385.467 3.819 50 30 GHEAHM N#Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000248009673 570434749 /nfs/dbraw/zinc/43/47/49/570434749.db2.gz VGRWYYAIMNFKMI-BHIFYINESA-N -1 3 395.418 3.609 50 30 GHEAHM CC(=O)C1=C([O-])C(=O)N(c2nc3ccccc3s2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006197187 570471455 /nfs/dbraw/zinc/47/14/55/570471455.db2.gz JTCKYSYEJBNINA-MRXNPFEDSA-N -1 3 395.396 3.694 50 30 GHEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006197187 570471457 /nfs/dbraw/zinc/47/14/57/570471457.db2.gz JTCKYSYEJBNINA-MRXNPFEDSA-N -1 3 395.396 3.694 50 30 GHEAHM CC(C)Oc1cccc([C@H]2NN[C@H]([S-])N2/N=C/c2c[nH]c3ccccc23)c1 ZINC000019171145 210228518 /nfs/dbraw/zinc/22/85/18/210228518.db2.gz YRGSNLVBEKDFTA-MLVQKYMTSA-N -1 3 381.505 3.611 50 30 GHEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000100342976 533201546 /nfs/dbraw/zinc/20/15/46/533201546.db2.gz PQZBWMJOIRQIJZ-NHFXJNLRSA-N -1 3 386.407 3.717 50 30 GHEAHM C=CCn1c(C)nnc1SCCC(=O)[N-]C(=O)c1ccc(C(C)(C)C)cc1 ZINC000012822924 519172400 /nfs/dbraw/zinc/17/24/00/519172400.db2.gz SULMIVLXRWJKKV-UHFFFAOYSA-N -1 3 386.521 3.509 50 30 GHEAHM CC(=O)Nc1sc(=NN=Cc2cccc([N+](=O)[O-])c2)[n-]c1-c1cccs1 ZINC000031911695 519753872 /nfs/dbraw/zinc/75/38/72/519753872.db2.gz FUUTUXSLNPGWMX-MFOYZWKCSA-N -1 3 387.446 3.606 50 30 GHEAHM O=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)/C1=C\c1ccccc1[O-] ZINC000009577270 527135178 /nfs/dbraw/zinc/13/51/78/527135178.db2.gz WOSDLFYXINLMJT-RGEXLXHISA-N -1 3 391.448 3.821 50 30 GHEAHM O=C(Cn1ccc2ccc(Br)cc21)Nc1n[n-]c([C@@H]2CCCO2)n1 ZINC000095475324 527586847 /nfs/dbraw/zinc/58/68/47/527586847.db2.gz ZKLKNVQRAXZWCK-ZDUSSCGKSA-N -1 3 390.241 3.662 50 30 GHEAHM CN(C)c1ccc([C@H]2c3c(N)nc(=S)[n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006859092 570497034 /nfs/dbraw/zinc/49/70/34/570497034.db2.gz NTRNOFNDZOZXFW-OAHLLOKOSA-N -1 3 395.532 3.988 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H]2CCCC[C@@]21c1ccccc1 ZINC000162739827 840299695 /nfs/dbraw/zinc/29/96/95/840299695.db2.gz DKGVHMTUMRTQKK-YADARESESA-N -1 3 389.499 3.724 50 30 GHEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2nc3ccccc3s2)cc1 ZINC000000846455 209271672 /nfs/dbraw/zinc/27/16/72/209271672.db2.gz CXCOJZXINLOCOY-QGZVFWFLSA-N -1 3 380.425 3.794 50 30 GHEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000000846455 209271674 /nfs/dbraw/zinc/27/16/74/209271674.db2.gz CXCOJZXINLOCOY-QGZVFWFLSA-N -1 3 380.425 3.794 50 30 GHEAHM COCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102874784 523791810 /nfs/dbraw/zinc/79/18/10/523791810.db2.gz FFCPCFKPSRLYRE-IDTYTIONSA-N -1 3 396.226 3.655 50 30 GHEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000102878074 525214203 /nfs/dbraw/zinc/21/42/03/525214203.db2.gz BOZNINNRXGFAMQ-YDJIHCHBSA-N -1 3 386.407 3.717 50 30 GHEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000102878074 525214211 /nfs/dbraw/zinc/21/42/11/525214211.db2.gz BOZNINNRXGFAMQ-YDJIHCHBSA-N -1 3 386.407 3.717 50 30 GHEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102877197 525383257 /nfs/dbraw/zinc/38/32/57/525383257.db2.gz UGVNWAYELMODSX-HVESIFNPSA-N -1 3 392.436 3.778 50 30 GHEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cnn(Cc2ccccc2Cl)c1 ZINC000040089605 527117416 /nfs/dbraw/zinc/11/74/16/527117416.db2.gz HAVORULNCLILLL-INIZCTEOSA-N -1 3 389.846 3.962 50 30 GHEAHM CCNC(=O)COc1ccc(/C=C2/C(=O)c3c(c(C)ccc3[O-])[C@@H]2C)cc1OC ZINC000096935775 528108681 /nfs/dbraw/zinc/10/86/81/528108681.db2.gz UOZJRJIVFAGZGZ-DWKHYPNZSA-N -1 3 395.455 3.608 50 30 GHEAHM Cc1ccc(-c2csc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)n2)cc1 ZINC000023325053 570262631 /nfs/dbraw/zinc/26/26/31/570262631.db2.gz QTUPEABSLWHIFE-UHFFFAOYSA-N -1 3 392.484 3.867 50 30 GHEAHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2COc2ccccc2)c([O-])c1 ZINC000004872925 570414457 /nfs/dbraw/zinc/41/44/57/570414457.db2.gz HBXPTBFGQWUKLC-FYJGNVAPSA-N -1 3 397.504 3.580 50 30 GHEAHM COc1ccccc1[C@@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1ccccn1 ZINC000006786968 570493403 /nfs/dbraw/zinc/49/34/03/570493403.db2.gz MGGIOTRMSFZSAE-GOSISDBHSA-N -1 3 392.436 3.935 50 30 GHEAHM CCN(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1nc2c(cccc2C)s1 ZINC000007738401 571028925 /nfs/dbraw/zinc/02/89/25/571028925.db2.gz CNMADJJUKBQBDR-UHFFFAOYSA-N -1 3 394.500 3.767 50 30 GHEAHM C[C@@H]1CCCCN1C1CN(C(=O)c2cccc(-c3cc(C#N)ccc3[O-])c2)C1 ZINC000534658858 867227337 /nfs/dbraw/zinc/22/73/37/867227337.db2.gz PUPVDUZZOIGUAQ-MRXNPFEDSA-N -1 3 375.472 3.630 50 30 GHEAHM COc1cc(/C=N/[O-])cc(I)c1OCc1ccc(C)cc1 ZINC000016156329 210184489 /nfs/dbraw/zinc/18/44/89/210184489.db2.gz KCEAWVRPUOMIMZ-GIJQJNRQSA-N -1 3 397.212 3.995 50 30 GHEAHM CC(=O)Nc1sc(=NN=Cc2cccc([N+](=O)[O-])c2)[n-]c1-c1cccs1 ZINC000013549667 519754087 /nfs/dbraw/zinc/75/40/87/519754087.db2.gz FUUTUXSLNPGWMX-RQZCQDPDSA-N -1 3 387.446 3.606 50 30 GHEAHM COc1cc(/C=C\C(=O)c2ccc3c(c2)OCO3)cc(Br)c1[O-] ZINC000096766786 521985346 /nfs/dbraw/zinc/98/53/46/521985346.db2.gz OXYFKZPOOHHJAD-RQOWECAXSA-N -1 3 377.190 3.788 50 30 GHEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc(O)c2)no1 ZINC000102804132 525046800 /nfs/dbraw/zinc/04/68/00/525046800.db2.gz NZMJWTIECLRVGJ-WOOAAIBNSA-N -1 3 390.395 3.623 50 30 GHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)c1 ZINC000102803513 525760622 /nfs/dbraw/zinc/76/06/22/525760622.db2.gz KCUFOBWRPXXPER-WOOAAIBNSA-N -1 3 390.395 3.618 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000017993506 526032244 /nfs/dbraw/zinc/03/22/44/526032244.db2.gz KVPQEMLNSYZLEA-QGZVFWFLSA-N -1 3 391.452 3.938 50 30 GHEAHM N#Cc1cc(N=NCc2cc(Cl)cc(Cl)c2[O-])c([N+](=O)[O-])cc1C#N ZINC000005756605 570250480 /nfs/dbraw/zinc/25/04/80/570250480.db2.gz ZCJNUWWONCJDCL-IFRROFPPSA-N -1 3 376.159 3.797 50 30 GHEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1cccnc1 ZINC000006240954 570347941 /nfs/dbraw/zinc/34/79/41/570347941.db2.gz KKUJOGAINKYCFV-SFHVURJKSA-N -1 3 386.455 3.761 50 30 GHEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1F ZINC000102578162 570852608 /nfs/dbraw/zinc/85/26/08/570852608.db2.gz PRVGKOBCYXEIJO-SFHVURJKSA-N -1 3 375.403 3.869 50 30 GHEAHM COc1cc(CN=Nc2nc(C)c(C(C)=O)s2)cc(Br)c1[O-] ZINC000031854445 570899891 /nfs/dbraw/zinc/89/98/91/570899891.db2.gz ZWOMTKHYLFKNFI-SOFYXZRVSA-N -1 3 384.255 3.577 50 30 GHEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc([N+](=O)[O-])o1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196499 210216972 /nfs/dbraw/zinc/21/69/72/210216972.db2.gz UCTMUULEFNWDJP-AYVTZFPOSA-N -1 3 398.400 3.636 50 30 GHEAHM Cc1cccc2[nH]c3c(ncn(/N=C/c4cc(Br)ccc4[O-])c3=O)c21 ZINC000002449332 209365313 /nfs/dbraw/zinc/36/53/13/209365313.db2.gz MACXRXOWJAURKA-ODCIPOBUSA-N -1 3 397.232 3.537 50 30 GHEAHM CCN(CC)c1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c([O-])c1 ZINC000002309546 209355870 /nfs/dbraw/zinc/35/58/70/209355870.db2.gz JWLSDPDMQLUIBP-FSJBWODESA-N -1 3 396.516 3.771 50 30 GHEAHM C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc([O-])c1 ZINC000018043305 518845940 /nfs/dbraw/zinc/84/59/40/518845940.db2.gz DECJQFKAVCPBIM-NKWDDMGQSA-N -1 3 395.484 3.847 50 30 GHEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(C(=O)OC)cc1)O2 ZINC000020624547 520741574 /nfs/dbraw/zinc/74/15/74/520741574.db2.gz ZWGWLEKZFBFZLT-UNOMPAQXSA-N -1 3 381.428 3.637 50 30 GHEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102804286 524743482 /nfs/dbraw/zinc/74/34/82/524743482.db2.gz XWRLFZXZWCGFOB-LFVOPCPISA-N -1 3 390.395 3.618 50 30 GHEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccs2)no1 ZINC000102721792 525047659 /nfs/dbraw/zinc/04/76/59/525047659.db2.gz BHFWAWWRABXHRV-HVESIFNPSA-N -1 3 380.425 3.979 50 30 GHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)c1 ZINC000102803511 525757939 /nfs/dbraw/zinc/75/79/39/525757939.db2.gz KCUFOBWRPXXPER-LFVOPCPISA-N -1 3 390.395 3.618 50 30 GHEAHM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000102803432 526354053 /nfs/dbraw/zinc/35/40/53/526354053.db2.gz CBKVCNXZQCIFQE-HVESIFNPSA-N -1 3 391.452 3.781 50 30 GHEAHM N#Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000248009679 570434721 /nfs/dbraw/zinc/43/47/21/570434721.db2.gz VGRWYYAIMNFKMI-YPAWHYETSA-N -1 3 395.418 3.609 50 30 GHEAHM C=C(C)COc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000001878376 570821888 /nfs/dbraw/zinc/82/18/88/570821888.db2.gz QBDFATXJHXCPJA-NQIIRXRSSA-N -1 3 392.455 3.820 50 30 GHEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1cc2cccc(Br)c2o1 ZINC000103613716 570887206 /nfs/dbraw/zinc/88/72/06/570887206.db2.gz IMIFHQIKKUPDHX-NSHDSACASA-N -1 3 384.189 3.551 50 30 GHEAHM CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1[O-] ZINC000001296622 853883843 /nfs/dbraw/zinc/88/38/43/853883843.db2.gz BWOWPGXEGMXLKF-RGVLZGJSSA-N -1 3 386.249 3.699 50 30 GHEAHM N#CC(=C([N-]S(=O)(=O)c1ccc(F)cc1)c1ccccc1)c1ccccn1 ZINC000105818941 905267134 /nfs/dbraw/zinc/26/71/34/905267134.db2.gz KZIGGHDFOZBVHI-FCFMXISVSA-N -1 3 379.416 3.706 50 30 GHEAHM [O-]c1cc(O)ccc1-c1csc(=NC[C@H]2CCCO2)n1N=C1CCCCC1 ZINC000254795491 917006840 /nfs/dbraw/zinc/00/68/40/917006840.db2.gz OVRGXKZKXYCNLL-MRXNPFEDSA-N -1 3 387.505 3.876 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1ccc(Cl)cc1Cl ZINC000015746418 210167322 /nfs/dbraw/zinc/16/73/22/210167322.db2.gz KEYYVAMSUHBOLC-UPWAIKHBSA-N -1 3 394.283 3.863 50 30 GHEAHM CC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4[O-])nc3c2[C@@H]1c1ccccc1 ZINC000005350400 570563413 /nfs/dbraw/zinc/56/34/13/570563413.db2.gz HKZINJPVGURRHU-LJQANCHMSA-N -1 3 398.422 3.884 50 30 GHEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccccc1F ZINC000102578165 570852763 /nfs/dbraw/zinc/85/27/63/570852763.db2.gz PRVGKOBCYXEIJO-GOSISDBHSA-N -1 3 375.403 3.869 50 30 GHEAHM CCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\c3ccc(C)cc3)S2)cc1 ZINC000001258632 209317788 /nfs/dbraw/zinc/31/77/88/209317788.db2.gz CLCKEIKSNGLPIZ-QGZVFWFLSA-N -1 3 383.473 3.642 50 30 GHEAHM CCCCCCCN(CC)C(=O)CCC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000100005540 520051910 /nfs/dbraw/zinc/05/19/10/520051910.db2.gz IJUIQGJHHJVHKP-UHFFFAOYSA-N -1 3 396.553 3.840 50 30 GHEAHM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc([O-])cc2OC)C1=O ZINC000036258414 520539167 /nfs/dbraw/zinc/53/91/67/520539167.db2.gz ICIKOUCXODNLRA-GZTJUZNOSA-N -1 3 397.452 3.944 50 30 GHEAHM Cc1ccc(Cc2sc(NN=Cc3ccccc3OC(C)C)nc2[O-])cc1 ZINC000006009265 524668597 /nfs/dbraw/zinc/66/85/97/524668597.db2.gz DIQACYUVBFUZRX-MEGCXXLRSA-N -1 3 381.501 3.946 50 30 GHEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000005800510 570457435 /nfs/dbraw/zinc/45/74/35/570457435.db2.gz NASQGOYJLMVCPQ-LJQANCHMSA-N -1 3 390.395 3.775 50 30 GHEAHM COc1cccc(C(=O)C2=C([O-])C(=O)N[C@@H]2c2ccc(Cl)cc2Cl)c1 ZINC000006304604 570476422 /nfs/dbraw/zinc/47/64/22/570476422.db2.gz GUISHMWKADCDNK-OAHLLOKOSA-N -1 3 378.211 3.868 50 30 GHEAHM CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCc3ccccn3)[n-]2)cc1 ZINC000006869643 570497589 /nfs/dbraw/zinc/49/75/89/570497589.db2.gz DSLGWMYUNBIDFI-FYJGNVAPSA-N -1 3 381.509 3.784 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005883953 570800927 /nfs/dbraw/zinc/80/09/27/570800927.db2.gz PKWBHVGKEAFMGP-IBGZPJMESA-N -1 3 385.423 3.876 50 30 GHEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005883953 570800931 /nfs/dbraw/zinc/80/09/31/570800931.db2.gz PKWBHVGKEAFMGP-IBGZPJMESA-N -1 3 385.423 3.876 50 30 GHEAHM [O-]c1cc(O)ccc1-c1csc(=NCC(F)(F)F)n1N=Cc1ccccc1 ZINC000606442534 859836492 /nfs/dbraw/zinc/83/64/92/859836492.db2.gz YYOZUUKPTWMCJW-UHFFFAOYSA-N -1 3 393.390 3.973 50 30 GHEAHM COc1cc(Br)c(/C=C2\Cc3c(cccc3[O-])C2=O)cc1OC ZINC000011336165 209190784 /nfs/dbraw/zinc/19/07/84/209190784.db2.gz FOPZTAFQPLNARV-IZZDOVSWSA-N -1 3 375.218 3.994 50 30 GHEAHM COc1cccc([C@H]2[N-]c3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1 ZINC000020719400 524186830 /nfs/dbraw/zinc/18/68/30/524186830.db2.gz XEIDPQDNCQZQQV-KZULUSFZSA-N -1 3 378.388 3.651 50 30 GHEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2cccc(O)c2)no1 ZINC000013003359 525049464 /nfs/dbraw/zinc/04/94/64/525049464.db2.gz VASJWERYFQUINM-IBGZPJMESA-N -1 3 390.395 3.780 50 30 GHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000104210011 526955089 /nfs/dbraw/zinc/95/50/89/526955089.db2.gz UPUHKSHGXKIWEH-GHNGSUTGSA-N -1 3 394.814 3.950 50 30 GHEAHM COCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000006786250 570493279 /nfs/dbraw/zinc/49/32/79/570493279.db2.gz ZMRRRNBLMWKKNG-OAHLLOKOSA-N -1 3 396.226 3.811 50 30 GHEAHM COc1ccc2c(c1)c(CC(=O)N(C)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000003800222 570700213 /nfs/dbraw/zinc/70/02/13/570700213.db2.gz BSAKMPGFEXGHDL-UHFFFAOYSA-N -1 3 386.835 3.690 50 30 GHEAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](C)CC#N)c([N+](=O)[O-])c2)c(C)c1 ZINC000058406822 570731694 /nfs/dbraw/zinc/73/16/94/570731694.db2.gz DWWXULNFAFUGJQ-AWEZNQCLSA-N -1 3 388.449 3.727 50 30 GHEAHM CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2ccc(C)cc2)C(=S)SC1(C)C ZINC000004794987 570993948 /nfs/dbraw/zinc/99/39/48/570993948.db2.gz ALYHJNJFVGBSPQ-RVZJCZPVSA-N -1 3 394.566 3.968 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccc(C(C)(C)C)cc1 ZINC000009691538 857313975 /nfs/dbraw/zinc/31/39/75/857313975.db2.gz OJTODCQPHJFBKQ-UHFFFAOYSA-N -1 3 379.504 3.752 50 30 GHEAHM C=CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)SC1=S ZINC000001158331 209169354 /nfs/dbraw/zinc/16/93/54/209169354.db2.gz ZMOMGSDCHRJMNT-YRNVUSSQSA-N -1 3 386.292 3.551 50 30 GHEAHM C=CCOc1cc(Br)c(C=C2SC(=O)[N-]C2=O)cc1OCC ZINC000013915134 209165718 /nfs/dbraw/zinc/16/57/18/209165718.db2.gz YOFSJDFKHLWKHM-QPEQYQDCSA-N -1 3 384.251 3.737 50 30 GHEAHM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2)CC1 ZINC000033115481 570312446 /nfs/dbraw/zinc/31/24/46/570312446.db2.gz FXKBJWSSDGAIJJ-UHFFFAOYSA-N -1 3 398.528 3.746 50 30 GHEAHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(C)cc2)c([O-])c1 ZINC000244874710 570458207 /nfs/dbraw/zinc/45/82/07/570458207.db2.gz XFZLAQRKKONWHG-UHFFFAOYSA-N -1 3 381.505 3.976 50 30 GHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000008996599 570546001 /nfs/dbraw/zinc/54/60/01/570546001.db2.gz BYPSQJYNMBUWPY-GOSISDBHSA-N -1 3 378.359 3.592 50 30 GHEAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1C ZINC000005470756 570604929 /nfs/dbraw/zinc/60/49/29/570604929.db2.gz XNIZYUPEFDTKJU-UHFFFAOYSA-N -1 3 386.433 3.571 50 30 GHEAHM O=C1C[C@H](c2cccs2)CC2=Nc3nonc3[N-][C@H](c3cccc(O)c3)C12 ZINC000012408559 570663095 /nfs/dbraw/zinc/66/30/95/570663095.db2.gz BETPWRJQEJECOB-PIGZYNQJSA-N -1 3 380.429 3.816 50 30 GHEAHM COc1cccc(NC(=O)CN(C)Cc2cc(=O)oc3c(C)c([O-])ccc23)c1 ZINC000082107519 570791279 /nfs/dbraw/zinc/79/12/79/570791279.db2.gz STHVOANEGTWFDY-UHFFFAOYSA-N -1 3 382.416 3.536 50 30 GHEAHM C=C(C)COc1ccc([C@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000001878374 570822016 /nfs/dbraw/zinc/82/20/16/570822016.db2.gz QBDFATXJHXCPJA-GHTZIAJQSA-N -1 3 392.455 3.820 50 30 biogenic GHEAHM CCCCNC(=O)N([O-])[C@H]1N(/N=C/c2cccs2)C(=S)SC1(C)C ZINC000004794968 570993843 /nfs/dbraw/zinc/99/38/43/570993843.db2.gz WAWJRBSCPZJQOD-YXHQGMJNSA-N -1 3 386.568 3.721 50 30 GHEAHM O=c1[nH][n-]c2c1[C@H](c1ccccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196967 210216942 /nfs/dbraw/zinc/21/69/42/210216942.db2.gz LGZNPSPXOMMPHM-QLJPJBMISA-N -1 3 379.441 3.841 50 30 GHEAHM COc1cc(/C=C2\COc3ccc(Br)cc3C2=O)cc(OC)c1[O-] ZINC000012983603 210039836 /nfs/dbraw/zinc/03/98/36/210039836.db2.gz ROCLMZWPMIYBBY-VZUCSPMQSA-N -1 3 391.217 3.831 50 30 GHEAHM N#Cc1c2c(sc1[N-]C(=O)c1cc(-c3ccc4c(c3)OCO4)on1)CCC2 ZINC000002465595 209366752 /nfs/dbraw/zinc/36/67/52/209366752.db2.gz LCOFCBUFTAHBEG-UHFFFAOYSA-N -1 3 379.397 3.744 50 30 GHEAHM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102805956 524106440 /nfs/dbraw/zinc/10/64/40/524106440.db2.gz DXTXQCNYPRGDHV-LFVOPCPISA-N -1 3 390.395 3.618 50 30 GHEAHM [O-]c1ccccc1C=NN=c1cc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000004119295 526369380 /nfs/dbraw/zinc/36/93/80/526369380.db2.gz IUPTXUQBTNVZAG-CJLVFECKSA-N -1 3 380.496 3.609 50 30 GHEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccco2)sc1C ZINC000102861691 526961655 /nfs/dbraw/zinc/96/16/55/526961655.db2.gz RORWUNNAQKBHSI-IBOXJLQUSA-N -1 3 380.425 3.979 50 30 GHEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(C)cc1 ZINC000003859506 570352673 /nfs/dbraw/zinc/35/26/73/570352673.db2.gz DIZMTCQKBOCTSY-INIZCTEOSA-N -1 3 387.233 3.642 50 30 GHEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(C)cc1 ZINC000003859506 570352675 /nfs/dbraw/zinc/35/26/75/570352675.db2.gz DIZMTCQKBOCTSY-INIZCTEOSA-N -1 3 387.233 3.642 50 30 GHEAHM O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3[N-][C@H](c3cccc(O)c3)C12 ZINC000012408557 570663172 /nfs/dbraw/zinc/66/31/72/570663172.db2.gz BETPWRJQEJECOB-APPDUMDISA-N -1 3 380.429 3.816 50 30 GHEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000102804288 524801912 /nfs/dbraw/zinc/80/19/12/524801912.db2.gz XWRLFZXZWCGFOB-WOOAAIBNSA-N -1 3 390.395 3.618 50 30 GHEAHM Cc1ccc(NC(=N)Nc2nc(CSc3ccc(C)cc3)cc(=O)[n-]2)cc1 ZINC000018059406 524912002 /nfs/dbraw/zinc/91/20/02/524912002.db2.gz BKMHJEIFWUNNEE-UHFFFAOYSA-N -1 3 379.489 3.737 50 30 aggregator GHEAHM C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1ccccc1[O-] ZINC000002854591 570392149 /nfs/dbraw/zinc/39/21/49/570392149.db2.gz AZVNEBMZABFDAB-HOCLYGCPSA-N -1 3 386.521 3.624 50 30 GHEAHM C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1ccccc1[O-] ZINC000002854592 570398022 /nfs/dbraw/zinc/39/80/22/570398022.db2.gz AZVNEBMZABFDAB-ZBFHGGJFSA-N -1 3 386.521 3.624 50 30 GHEAHM C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccccc1[O-] ZINC000002854589 570401037 /nfs/dbraw/zinc/40/10/37/570401037.db2.gz AZVNEBMZABFDAB-GOEBONIOSA-N -1 3 386.521 3.624 50 30 GHEAHM N#Cc1ccc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000005089782 570414695 /nfs/dbraw/zinc/41/46/95/570414695.db2.gz WRNPLXMJVKUEFY-UHFFFAOYSA-N -1 3 395.415 3.750 50 30 GHEAHM COc1ccc(CCC(=O)Nc2nnc(C(F)(F)F)[n-]2)cc1Br ZINC000026251583 570423668 /nfs/dbraw/zinc/42/36/68/570423668.db2.gz BEXUOZRZCRFQQP-UHFFFAOYSA-N -1 3 393.163 3.815 50 30 GHEAHM COc1ccc(CCC(=O)Nc2nc(C(F)(F)F)n[n-]2)cc1Br ZINC000026251583 570423670 /nfs/dbraw/zinc/42/36/70/570423670.db2.gz BEXUOZRZCRFQQP-UHFFFAOYSA-N -1 3 393.163 3.815 50 30 GHEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000005578611 570447390 /nfs/dbraw/zinc/44/73/90/570447390.db2.gz JPEDRPITXUZAQU-QGZVFWFLSA-N -1 3 392.436 3.935 50 30 GHEAHM COc1ccc(C(C)(C)C)cc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000006653853 570520768 /nfs/dbraw/zinc/52/07/68/570520768.db2.gz AWUZNGLLQBFZIL-UHFFFAOYSA-N -1 3 381.476 3.741 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccncc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000005546018 570630741 /nfs/dbraw/zinc/63/07/41/570630741.db2.gz GVWFQBZNUXXIBI-YVJZOELXSA-N -1 3 392.456 3.561 50 30 GHEAHM CCOC(=S)N=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000015659992 570986022 /nfs/dbraw/zinc/98/60/22/570986022.db2.gz LJXFUHJPSZUTAQ-UHFFFAOYSA-N -1 3 382.894 3.798 50 30 GHEAHM N#CC(=C([N-]S(=O)(=O)c1ccc(F)cc1)c1ccccc1)c1ccccn1 ZINC000005571961 902739977 /nfs/dbraw/zinc/73/99/77/902739977.db2.gz KZIGGHDFOZBVHI-XFBWPPDYSA-N -1 3 379.416 3.706 50 30 GHEAHM COc1cc(/C=C\C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Cl)c1[O-] ZINC000096765581 521982108 /nfs/dbraw/zinc/98/21/08/521982108.db2.gz QELCEOOWVSGQNX-DJWKRKHSSA-N -1 3 391.826 3.926 50 30 GHEAHM COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036257203 522897721 /nfs/dbraw/zinc/89/77/21/522897721.db2.gz SZXFHHCVBKVKPB-MHWRWJLKSA-N -1 3 385.416 3.993 50 30 GHEAHM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCCC3)C2=O)cc1OC ZINC000020589579 570269262 /nfs/dbraw/zinc/26/92/62/570269262.db2.gz GRMVIMSCWHFHMH-NDENLUEZSA-N -1 3 395.455 3.930 50 30 GHEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000005063685 570409092 /nfs/dbraw/zinc/40/90/92/570409092.db2.gz GCXLDJMTNJWRBL-SNVBAGLBSA-N -1 3 399.497 3.600 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2ccccc2)S[C@H]1Cc1ccc(Br)cc1 ZINC000005214271 570431413 /nfs/dbraw/zinc/43/14/13/570431413.db2.gz ZAOHHVHOCJBAGZ-BKQORJHRSA-N -1 3 388.290 3.613 50 30 GHEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000008465799 570532073 /nfs/dbraw/zinc/53/20/73/570532073.db2.gz PEYKEZBOECAUAZ-FQEVSTJZSA-N -1 3 386.407 3.873 50 30 GHEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000008465799 570532077 /nfs/dbraw/zinc/53/20/77/570532077.db2.gz PEYKEZBOECAUAZ-FQEVSTJZSA-N -1 3 386.407 3.873 50 30 GHEAHM N#Cc1ccc(CSc2nnc([N-]C(=O)c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000003341855 862353624 /nfs/dbraw/zinc/35/36/24/862353624.db2.gz UAGYMJVXFZQOSW-UHFFFAOYSA-N -1 3 397.441 3.863 50 30 GHEAHM CC(C)Oc1cccc([C@H]2NN[C@@H]([S-])N2/N=C/c2c[nH]c3ccccc23)c1 ZINC000019171151 210228585 /nfs/dbraw/zinc/22/85/85/210228585.db2.gz YRGSNLVBEKDFTA-CFCUBEPFSA-N -1 3 381.505 3.611 50 30 GHEAHM CCOc1ccccc1/C=C\C(=O)c1cc(Br)ccc(=O)c1[O-] ZINC000097474829 521447872 /nfs/dbraw/zinc/44/78/72/521447872.db2.gz ZASHVNBBZIKTAZ-CLFYSBASSA-N -1 3 375.218 3.810 50 30 GHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)c1 ZINC000017056635 525785024 /nfs/dbraw/zinc/78/50/24/525785024.db2.gz PIOQRZWBVIACIV-FQEVSTJZSA-N -1 3 386.407 3.873 50 30 GHEAHM C=CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc(OC)cc3)on2)nc1C ZINC000011916024 526684603 /nfs/dbraw/zinc/68/46/03/526684603.db2.gz GCBZHGPIWIBIHV-UHFFFAOYSA-N -1 3 399.428 3.710 50 30 GHEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(F)cc1 ZINC000102577776 570852860 /nfs/dbraw/zinc/85/28/60/570852860.db2.gz SGKBXOFVJVRCPX-SFHVURJKSA-N -1 3 375.403 3.869 50 30 GHEAHM CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2ccccc2F)C(=S)SC1(C)C ZINC000004795076 570994043 /nfs/dbraw/zinc/99/40/43/570994043.db2.gz LPUCBTOGWHABAG-HXJASHHUSA-N -1 3 398.529 3.799 50 30 GHEAHM C=CCOc1c(Br)c(Br)c(C=N[O-])cc1OCC ZINC000252636887 871281099 /nfs/dbraw/zinc/28/10/99/871281099.db2.gz XMWWPEBFWRXZDV-UHFFFAOYSA-N -1 3 379.048 3.983 50 30 GHEAHM CCOc1cc(C=NNc2c(F)c(F)c(F)c(F)c2F)cc([N+](=O)[O-])c1[O-] ZINC000036005120 520642478 /nfs/dbraw/zinc/64/24/78/520642478.db2.gz NFPJPGWPXVFYGK-IGCPIRJNSA-N -1 3 391.252 3.841 50 30 GHEAHM CC[C@H](C)c1ccc(C(=O)COC(=O)C2=C([O-])COC2=Nc2ccccc2)cc1 ZINC000006654002 522036122 /nfs/dbraw/zinc/03/61/22/522036122.db2.gz BGLQCJFWRRPAGF-HNNXBMFYSA-N -1 3 393.439 3.849 50 30 GHEAHM CC[C@H](C)c1ccc(C(=O)COC(=O)c2c([O-])coc2Nc2ccccc2)cc1 ZINC000006654002 522036132 /nfs/dbraw/zinc/03/61/32/522036132.db2.gz BGLQCJFWRRPAGF-HNNXBMFYSA-N -1 3 393.439 3.849 50 30 GHEAHM Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1-c1cc(C(F)(F)F)ccc1Cl ZINC000005012152 570395931 /nfs/dbraw/zinc/39/59/31/570395931.db2.gz SDQVNZBNQMLEFP-UHFFFAOYSA-N -1 3 392.768 3.952 50 30 GHEAHM CCc1nc2sc3c(c2c([N-]N=C2c4ccccc4NC2=O)n1)CCCC3 ZINC000006451327 570480636 /nfs/dbraw/zinc/48/06/36/570480636.db2.gz DIKGITGIHFOXEK-UHFFFAOYSA-N -1 3 377.473 3.901 50 30 GHEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C([O-])C=Cc1ccccc1 ZINC000006813824 570617704 /nfs/dbraw/zinc/61/77/04/570617704.db2.gz IPAYMLVTMYUGJD-WAXHHCKPSA-N -1 3 383.407 3.659 50 30 GHEAHM CCCCNC(=O)N([O-])[C@@H]1N(/N=C/c2cccs2)C(=S)SC1(C)C ZINC000004794971 570993978 /nfs/dbraw/zinc/99/39/78/570993978.db2.gz WAWJRBSCPZJQOD-VAKHEIKFSA-N -1 3 386.568 3.721 50 30 GHEAHM COC(=O)c1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCCC3)C2=O)cc1 ZINC000020591612 860615101 /nfs/dbraw/zinc/61/51/01/860615101.db2.gz ZOGGYMHTKCDVLR-UNOMPAQXSA-N -1 3 393.439 3.699 50 30 GHEAHM Cc1c(C#N)c([N-]C(=O)c2cc(Br)cs2)sc1C(=O)N(C)C ZINC000017081425 210204216 /nfs/dbraw/zinc/20/42/16/210204216.db2.gz CCKPCKYIVGAXEB-UHFFFAOYSA-N -1 3 398.307 3.706 50 30 GHEAHM [O-]c1cc(O)ccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000001473651 209330776 /nfs/dbraw/zinc/33/07/76/209330776.db2.gz ACKDJCSJMWXJBQ-CNHKJKLMSA-N -1 3 381.244 3.834 50 30 GHEAHM Cc1ccc(NS(C)(=O)=O)cc1/N=C/c1cc(Br)ccc1[O-] ZINC000001026888 209290446 /nfs/dbraw/zinc/29/04/46/209290446.db2.gz ZWVXXBAMKXWGHC-RQZCQDPDSA-N -1 3 383.267 3.585 50 30 GHEAHM COc1ccccc1[C@@H]1C(C(C)=O)=C([O-])C(=O)N1c1nc2ccccc2s1 ZINC000000849074 209271403 /nfs/dbraw/zinc/27/14/03/209271403.db2.gz YYCLVRWXZGBNJM-QGZVFWFLSA-N -1 3 380.425 3.794 50 30 GHEAHM COc1ccccc1[C@@H]1C(=C(C)[O-])C(=O)C(=O)N1c1nc2ccccc2s1 ZINC000000849074 209271406 /nfs/dbraw/zinc/27/14/06/209271406.db2.gz YYCLVRWXZGBNJM-QGZVFWFLSA-N -1 3 380.425 3.794 50 30 GHEAHM Cc1ccc(C#N)c([N-]C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1 ZINC000089626867 211182020 /nfs/dbraw/zinc/18/20/20/211182020.db2.gz HQHHCXSZTQMYCW-UHFFFAOYSA-N -1 3 380.411 3.762 50 30 GHEAHM COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(Cl)c([O-])c(OC)c2)S1 ZINC000005583164 570661271 /nfs/dbraw/zinc/66/12/71/570661271.db2.gz VIDCYFRSSYEGIS-DHDCSXOGSA-N -1 3 390.848 3.954 50 30 GHEAHM N#CC(=C([N-]S(=O)(=O)c1ccc(F)cc1)c1ccccc1)c1ccccn1 ZINC000105818946 905267230 /nfs/dbraw/zinc/26/72/30/905267230.db2.gz KZIGGHDFOZBVHI-FCZGTTMTSA-N -1 3 379.416 3.706 50 30 GHEAHM CC(C)[C@@H]1Cc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000001260224 209318220 /nfs/dbraw/zinc/31/82/20/209318220.db2.gz DRNPRPLFISFJBY-HNNXBMFYSA-N -1 3 385.514 3.844 50 30 GHEAHM COc1cc(-c2c3c(C)nn(-c4ccc(C)cc4)c3nc(N)c2C#N)ccc1[O-] ZINC000020403684 210332395 /nfs/dbraw/zinc/33/23/95/210332395.db2.gz LMUCPVNWHCLVHK-UHFFFAOYSA-N -1 3 385.427 3.872 50 30 GHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)c1 ZINC000102804533 525760843 /nfs/dbraw/zinc/76/08/43/525760843.db2.gz LFTKMTBXPRVOMS-NHFXJNLRSA-N -1 3 386.407 3.717 50 30 GHEAHM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2)CC1 ZINC000033115479 570312500 /nfs/dbraw/zinc/31/25/00/570312500.db2.gz WCUFIXPDDMISEA-UHFFFAOYSA-N -1 3 398.528 3.945 50 30 GHEAHM C[C@H](C#N)CNc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000072307607 570525874 /nfs/dbraw/zinc/52/58/74/570525874.db2.gz WHQCJYYIEFGTMO-LLVKDONJSA-N -1 3 394.840 3.621 50 30 GHEAHM COCCN1C(=O)C([O-])=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009007479 570546443 /nfs/dbraw/zinc/54/64/43/570546443.db2.gz ZMRRRNBLMWKKNG-HNNXBMFYSA-N -1 3 396.226 3.811 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2ccc(C)cc2)cc1 ZINC000104248970 570899079 /nfs/dbraw/zinc/89/90/79/570899079.db2.gz AKEXBZLHASRRLX-HVESIFNPSA-N -1 3 391.452 3.781 50 30 GHEAHM CCOC(=O)C(=N[N-]c1ccccc1OC)C(=O)CSc1ccc(C)cc1 ZINC000015636968 570900023 /nfs/dbraw/zinc/90/00/23/570900023.db2.gz YCXOJYAMFZRHKM-ZBJSNUHESA-N -1 3 386.473 3.696 50 30 GHEAHM Cc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2cc(Br)ccc2[O-])c1=O ZINC000002448323 859453717 /nfs/dbraw/zinc/45/37/17/859453717.db2.gz YPDXDFHTMXHTRO-ODCIPOBUSA-N -1 3 397.232 3.537 50 30 GHEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc1 ZINC000040283530 533209503 /nfs/dbraw/zinc/20/95/03/533209503.db2.gz XHHXQOAZAOCSSC-KPZWWZAWSA-N -1 3 378.388 3.651 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2cccs2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018209031 221389868 /nfs/dbraw/zinc/38/98/68/221389868.db2.gz AOVCQZBXLKWORT-PCQWDSEFSA-N -1 3 383.420 3.931 50 30 GHEAHM C=CCn1c(SCC(=O)N(C)c2ccccc2)nnc1-c1ccccc1[O-] ZINC000009189719 519199704 /nfs/dbraw/zinc/19/97/04/519199704.db2.gz VNUHAJBATLPGLG-UHFFFAOYSA-N -1 3 380.473 3.592 50 30 GHEAHM CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccc([O-])cc3)S2)cc1 ZINC000036257665 521123951 /nfs/dbraw/zinc/12/39/51/521123951.db2.gz IRLDIMJIEGRXNY-SFQUDFHCSA-N -1 3 397.452 3.944 50 30 GHEAHM [O-]c1ccc2ccccc2c1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000005650086 526353926 /nfs/dbraw/zinc/35/39/26/526353926.db2.gz GNILVABMYIDJHP-CIAFOILYSA-N -1 3 376.441 3.887 50 30 GHEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cnn(Cc2ccccc2Cl)c1 ZINC000040089606 527117808 /nfs/dbraw/zinc/11/78/08/527117808.db2.gz HAVORULNCLILLL-MRXNPFEDSA-N -1 3 389.846 3.962 50 30 GHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 ZINC000006412938 570405443 /nfs/dbraw/zinc/40/54/43/570405443.db2.gz UOIGFWJJOWWEIF-IBGZPJMESA-N -1 3 390.395 3.775 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2ccccn2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000011990791 570596716 /nfs/dbraw/zinc/59/67/16/570596716.db2.gz SZKAMJJKBNDZTB-YVJZOELXSA-N -1 3 392.456 3.561 50 30 GHEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000005800545 570693656 /nfs/dbraw/zinc/69/36/56/570693656.db2.gz YJSASKFIJNBYRF-IBGZPJMESA-N -1 3 390.395 3.775 50 30 GHEAHM Cc1cc(C(C#N)=C([O-])c2ccc(-c3noc(C(F)(F)F)n3)cc2)nc(C)n1 ZINC000097001608 231002410 /nfs/dbraw/zinc/00/24/10/231002410.db2.gz SACBUYJTHBXSRT-ZDUSSCGKSA-N -1 3 387.321 3.652 50 30 GHEAHM Cc1c(C#N)c([N-]C(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)N1CCCCC1 ZINC000001066594 212212514 /nfs/dbraw/zinc/21/25/14/212212514.db2.gz RVJVYUUNVKTUBP-UHFFFAOYSA-N -1 3 398.444 3.715 50 30 GHEAHM O=S(=O)([N-]/N=C/c1ccccc1Cl)c1ccc(-c2ccccn2)s1 ZINC000001038144 527203065 /nfs/dbraw/zinc/20/30/65/527203065.db2.gz JYBGIZKTIGFCIB-YBFXNURJSA-N -1 3 377.878 3.776 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2cccs2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000009108643 570549366 /nfs/dbraw/zinc/54/93/66/570549366.db2.gz WXBLETVCMNYDOC-LFMVTYOGSA-N -1 3 394.319 3.675 50 30 GHEAHM Cc1ccc(C)c(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccncc2)c1 ZINC000016736691 230897268 /nfs/dbraw/zinc/89/72/68/230897268.db2.gz BWKPUNPFUUCVKR-QGZVFWFLSA-N -1 3 391.452 3.938 50 30 GHEAHM CC(=O)C1=C([O-])C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001208905 212229021 /nfs/dbraw/zinc/22/90/21/212229021.db2.gz FABCELLRKBHMHK-MRXNPFEDSA-N -1 3 395.396 3.694 50 30 GHEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001208905 212229025 /nfs/dbraw/zinc/22/90/25/212229025.db2.gz FABCELLRKBHMHK-MRXNPFEDSA-N -1 3 395.396 3.694 50 30 GHEAHM COc1cc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc(Br)c1[O-] ZINC000014198956 221304096 /nfs/dbraw/zinc/30/40/96/221304096.db2.gz RECIMLADFYBQIF-DUXPYHPUSA-N -1 3 375.218 3.994 50 30 GHEAHM N#Cc1ccc(CN2CCCN(C(=O)c3cc4ccccc4cc3[O-])CC2)cc1 ZINC000014249670 221306920 /nfs/dbraw/zinc/30/69/20/221306920.db2.gz CIWGKAFRWPLTPV-UHFFFAOYSA-N -1 3 385.467 3.765 50 30 GHEAHM COc1ccccc1/N=C1/NC(=O)/C(=C\c2cc(Cl)c([O-])c(OC)c2)S1 ZINC000004919439 570418352 /nfs/dbraw/zinc/41/83/52/570418352.db2.gz VIDCYFRSSYEGIS-OQLLNIDSSA-N -1 3 390.848 3.954 50 30 GHEAHM Cc1ccc(CN2CCN(N=Cc3cc(Br)ccc3[O-])CC2)cc1 ZINC000254346894 851489104 /nfs/dbraw/zinc/48/91/04/851489104.db2.gz FALYANJBKWCKGZ-UHFFFAOYSA-N -1 3 388.309 3.615 50 30 GHEAHM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc([O-])cc2)C1=O ZINC000036257818 520534935 /nfs/dbraw/zinc/53/49/35/520534935.db2.gz VUZOVBZUIAPQAE-SFQUDFHCSA-N -1 3 397.452 3.944 50 30 GHEAHM CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc([O-])cc2)C1=O ZINC000036258047 520541313 /nfs/dbraw/zinc/54/13/13/520541313.db2.gz LWXIPZGFPWLGIW-SFQUDFHCSA-N -1 3 397.452 3.944 50 30 GHEAHM COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCCCC3)C2=O)cc1 ZINC000022625626 521935719 /nfs/dbraw/zinc/93/57/19/521935719.db2.gz UOBFQDUDGYMREP-MOSHPQCFSA-N -1 3 393.439 3.781 50 30 biogenic GHEAHM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102805960 524169604 /nfs/dbraw/zinc/16/96/04/524169604.db2.gz DXTXQCNYPRGDHV-WOOAAIBNSA-N -1 3 390.395 3.618 50 30 GHEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C([O-])C=Cc1ccccc1 ZINC000017145956 527631151 /nfs/dbraw/zinc/63/11/51/527631151.db2.gz GLTGZJUPUNXXEF-VIOKTNGOSA-N -1 3 383.407 3.659 50 30 GHEAHM Cc1nc(-c2ccccc2)sc1C(=O)[N-]c1ncn(-c2ccc(C#N)cc2)n1 ZINC000089562774 570493687 /nfs/dbraw/zinc/49/36/87/570493687.db2.gz PNZHPIXKHYUMKX-UHFFFAOYSA-N -1 3 386.440 3.823 50 30 GHEAHM COc1cc(CN=Nc2nc3c(s2)CCCC3)cc(Br)c1[O-] ZINC000031854629 570899851 /nfs/dbraw/zinc/89/98/51/570899851.db2.gz BMGLGCYNCWRKKU-IUXPMGMMSA-N -1 3 382.283 3.945 50 30 GHEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196470 221390340 /nfs/dbraw/zinc/39/03/40/221390340.db2.gz RCYOUDWBWQTWMT-QFYYESIMSA-N -1 3 395.440 3.546 50 30 GHEAHM CC1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)CC1 ZINC000020611268 521022791 /nfs/dbraw/zinc/02/27/91/521022791.db2.gz LKROBQGLHRVXSL-NHDPSOOVSA-N -1 3 393.439 3.969 50 30 biogenic GHEAHM CN(C)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000018008425 522245753 /nfs/dbraw/zinc/24/57/53/522245753.db2.gz CGEGHJZXHUJTRX-OAQYLSRUSA-N -1 3 399.450 3.931 50 30 GHEAHM CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000018008425 522245759 /nfs/dbraw/zinc/24/57/59/522245759.db2.gz CGEGHJZXHUJTRX-OAQYLSRUSA-N -1 3 399.450 3.931 50 30 GHEAHM O=S(=O)([N-]/N=C/c1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1 ZINC000001038142 527203692 /nfs/dbraw/zinc/20/36/92/527203692.db2.gz HWSDLZCLVHPENZ-YBFXNURJSA-N -1 3 377.878 3.776 50 30 GHEAHM COc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c([O-])c(OC)c1)CO2 ZINC000022958100 570507095 /nfs/dbraw/zinc/50/70/95/570507095.db2.gz JYXWCUUCTQXSGI-VZUCSPMQSA-N -1 3 391.217 3.831 50 30 GHEAHM C=CCc1cccc(C=NNN2C(=S)N=NC2c2ccc(OCC)cc2)c1[O-] ZINC000006876109 570939639 /nfs/dbraw/zinc/93/96/39/570939639.db2.gz RGZXKMHJVRLSHA-FYJGNVAPSA-N -1 3 395.488 3.644 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H]2CCCC[C@]21c1ccccc1 ZINC000162740020 840300625 /nfs/dbraw/zinc/30/06/25/840300625.db2.gz DKGVHMTUMRTQKK-DVECYGJZSA-N -1 3 389.499 3.724 50 30 GHEAHM O=C(N[C@@H](C(=O)OCC(=N[O-])c1ccccc1)c1ccccc1)c1ccccc1 ZINC000252639076 871712034 /nfs/dbraw/zinc/71/20/34/871712034.db2.gz YIEOASHIOQMFSF-OAQYLSRUSA-N -1 3 388.423 3.579 50 30 GHEAHM CC(C)[C@H]1Cc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000001260223 212232199 /nfs/dbraw/zinc/23/21/99/212232199.db2.gz DRNPRPLFISFJBY-OAHLLOKOSA-N -1 3 385.514 3.844 50 30 GHEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000100342987 533138823 /nfs/dbraw/zinc/13/88/23/533138823.db2.gz PQZBWMJOIRQIJZ-YDJIHCHBSA-N -1 3 386.407 3.717 50 30 GHEAHM COc1cc(/C=N/[O-])cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000016195571 221358869 /nfs/dbraw/zinc/35/88/69/221358869.db2.gz YKHOIIFXCIILGF-CAOOACKPSA-N -1 3 381.182 3.753 50 30 GHEAHM Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@H]2c2cccs2)no1 ZINC000102721794 525047947 /nfs/dbraw/zinc/04/79/47/525047947.db2.gz BHFWAWWRABXHRV-GROYHEBESA-N -1 3 380.425 3.979 50 30 GHEAHM Cc1c(/N=C/c2cc(Br)ccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000017819457 525521187 /nfs/dbraw/zinc/52/11/87/525521187.db2.gz JEFLLTPGLKKXAE-RGVLZGJSSA-N -1 3 386.249 3.703 50 30 GHEAHM COc1cccc(CNC(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)c1 ZINC000006624376 525847835 /nfs/dbraw/zinc/84/78/35/525847835.db2.gz HVRIXSUEIHGMDA-UHFFFAOYSA-N -1 3 385.416 3.680 50 30 biogenic GHEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccnc1 ZINC000006240840 570347977 /nfs/dbraw/zinc/34/79/77/570347977.db2.gz KKUJOGAINKYCFV-GOSISDBHSA-N -1 3 386.455 3.761 50 30 GHEAHM CCOc1ccc(C=NN=c2cc(C)[nH]c(NCc3ccccc3)n2)c([O-])c1 ZINC000004855474 570349440 /nfs/dbraw/zinc/34/94/40/570349440.db2.gz GJPLIBKKCZMXDX-OEAKJJBVSA-N -1 3 377.448 3.947 50 30 GHEAHM C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1[O-] ZINC000002853145 570398848 /nfs/dbraw/zinc/39/88/48/570398848.db2.gz OKYKVMCYUUFCFD-UHFFFAOYSA-N -1 3 380.473 3.876 50 30 GHEAHM CN(C)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000005034530 570425203 /nfs/dbraw/zinc/42/52/03/570425203.db2.gz PXGSJUCITVHURS-OAQYLSRUSA-N -1 3 399.450 3.931 50 30 GHEAHM CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000005034530 570425205 /nfs/dbraw/zinc/42/52/05/570425205.db2.gz PXGSJUCITVHURS-OAQYLSRUSA-N -1 3 399.450 3.931 50 30 GHEAHM Cc1sc2[n-]c([C@]3(C#N)Cc4ccccc4N4CCC[C@@H]43)nc(=O)c2c1C ZINC000005264607 570532660 /nfs/dbraw/zinc/53/26/60/570532660.db2.gz HJMLXKFSFDRMEZ-IERDGZPVSA-N -1 3 376.485 3.588 50 30 GHEAHM COc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Cl)c1[O-] ZINC000007586484 919476905 /nfs/dbraw/zinc/47/69/05/919476905.db2.gz QELCEOOWVSGQNX-GORDUTHDSA-N -1 3 391.826 3.926 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1cc(Cl)ccc1Cl ZINC000018209303 221389750 /nfs/dbraw/zinc/38/97/50/221389750.db2.gz WMBTXTNRHXFSIY-UPWAIKHBSA-N -1 3 394.283 3.863 50 30 GHEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000018199335 221390505 /nfs/dbraw/zinc/39/05/05/221390505.db2.gz WTRIMLAEMHNWLA-LBPRGKRZSA-N -1 3 378.201 3.581 50 30 GHEAHM CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc([O-])cc2)C1=O ZINC000036258360 520536573 /nfs/dbraw/zinc/53/65/73/520536573.db2.gz SJVVBIUBSIYVJM-GZTJUZNOSA-N -1 3 397.452 3.944 50 30 GHEAHM O=C(NC([N-]c1ccccn1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000013810327 527466132 /nfs/dbraw/zinc/46/61/32/527466132.db2.gz ICDJXYXKCYMCDE-UHFFFAOYSA-N -1 3 381.251 3.884 50 30 GHEAHM COc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000012347881 570370421 /nfs/dbraw/zinc/37/04/21/570370421.db2.gz JZLDBRJCZNXPDU-LJQANCHMSA-N -1 3 387.439 3.739 50 30 GHEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cc(C)on1 ZINC000005800557 570457462 /nfs/dbraw/zinc/45/74/62/570457462.db2.gz NASQGOYJLMVCPQ-IBGZPJMESA-N -1 3 390.395 3.775 50 30 GHEAHM O=c1c(C=NC[C@@H]2CCCO2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000001192485 570792323 /nfs/dbraw/zinc/79/23/23/570792323.db2.gz ZJRJXMQHGGLBOM-LUKZVCJISA-N -1 3 396.394 3.804 50 30 GHEAHM [O-]c1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(F)cc1 ZINC000002207674 570947327 /nfs/dbraw/zinc/94/73/27/570947327.db2.gz OMVNRMKMCUGTJL-QGMBQPNBSA-N -1 3 393.241 3.723 50 30 GHEAHM Cc1sc2nc(C)n(N=Cc3cc(Br)ccc3[O-])c(=O)c2c1C ZINC000252623414 571034868 /nfs/dbraw/zinc/03/48/68/571034868.db2.gz OQQCESQDLZRCMS-UHFFFAOYSA-N -1 3 392.278 3.734 50 30 GHEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000006420663 885054193 /nfs/dbraw/zinc/05/41/93/885054193.db2.gz YJSASKFIJNBYRF-LJQANCHMSA-N -1 3 390.395 3.775 50 30 GHEAHM [O-]c1cc(O)ccc1-c1csc(=NC[C@@H]2CCCO2)n1N=C1CCCCC1 ZINC000254795487 917006304 /nfs/dbraw/zinc/00/63/04/917006304.db2.gz OVRGXKZKXYCNLL-INIZCTEOSA-N -1 3 387.505 3.876 50 30 GHEAHM Cc1nn(-c2ccc(C)cc2C)nc1C(=O)[N-]c1sc2c(c1C#N)CCC2 ZINC000058988311 222055730 /nfs/dbraw/zinc/05/57/30/222055730.db2.gz KXLBQDHRFQZGOI-UHFFFAOYSA-N -1 3 377.473 3.867 50 30 GHEAHM COc1cccc([C@@H]2[N-]c3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1 ZINC000020719387 524131639 /nfs/dbraw/zinc/13/16/39/524131639.db2.gz XEIDPQDNCQZQQV-SGTLLEGYSA-N -1 3 378.388 3.651 50 30 GHEAHM COc1cc(/C=N/N=C/c2cc(Br)ccc2[O-])cc(OC)c1OC ZINC000002158904 570276660 /nfs/dbraw/zinc/27/66/60/570276660.db2.gz OCOZKUWISOZGCR-LQGKIZFRSA-N -1 3 393.237 3.634 50 30 GHEAHM CN(C)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000005445270 570311851 /nfs/dbraw/zinc/31/18/51/570311851.db2.gz CGEGHJZXHUJTRX-NRFANRHFSA-N -1 3 399.450 3.931 50 30 GHEAHM CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000005445270 570311855 /nfs/dbraw/zinc/31/18/55/570311855.db2.gz CGEGHJZXHUJTRX-NRFANRHFSA-N -1 3 399.450 3.931 50 30 GHEAHM COC(=O)c1c(/N=C/c2cc(Cl)cc(OC)c2[O-])sc2c1CCN(C)C2 ZINC000004739511 570953721 /nfs/dbraw/zinc/95/37/21/570953721.db2.gz MODUUXWGWRGVAL-DNTJNYDQSA-N -1 3 394.880 3.641 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H]2CCCC[C@]21c1ccccc1 ZINC000162740116 840300803 /nfs/dbraw/zinc/30/08/03/840300803.db2.gz DKGVHMTUMRTQKK-CYFREDJKSA-N -1 3 389.499 3.724 50 30 GHEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1cccc(Cl)c1Cl ZINC000007942334 859450133 /nfs/dbraw/zinc/45/01/33/859450133.db2.gz AWOJJJAIOAUEGR-UHFFFAOYSA-N -1 3 392.286 3.761 50 30 GHEAHM COc1cccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCCC3)C2=O)c1OC ZINC000020591381 860615275 /nfs/dbraw/zinc/61/52/75/860615275.db2.gz UKUUBVMJDVTPEY-UNOMPAQXSA-N -1 3 395.455 3.930 50 30 GHEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000013124235 221261954 /nfs/dbraw/zinc/26/19/54/221261954.db2.gz PUHUJTMHZPJZIM-FQEVSTJZSA-N -1 3 386.407 3.873 50 30 GHEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 ZINC000102878947 523378992 /nfs/dbraw/zinc/37/89/92/523378992.db2.gz PBXFQXYMXHPNJG-WOOAAIBNSA-N -1 3 390.395 3.618 50 30 GHEAHM O=C1[N-]/C(=N/N=C/c2ccncc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000006058600 570231271 /nfs/dbraw/zinc/23/12/71/570231271.db2.gz GVWFQBZNUXXIBI-MNUWJXFPSA-N -1 3 392.456 3.561 50 30 GHEAHM CCc1c(C)sc([N-]C(=O)c2cnn3cc(Br)cnc23)c1C#N ZINC000004820643 570259009 /nfs/dbraw/zinc/25/90/09/570259009.db2.gz GAMJKVKQDVDYAO-UHFFFAOYSA-N -1 3 390.266 3.548 50 30 GHEAHM COc1ccccc1C=CC(=O)[N-]C1=NN2C(=NC(C)=C[C@H]2c2ccccc2)N1 ZINC000001763401 570268090 /nfs/dbraw/zinc/26/80/90/570268090.db2.gz MKDAZBHUQJFYEN-HHNLSAEISA-N -1 3 387.443 3.856 50 30 GHEAHM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)c1 ZINC000004906569 570416776 /nfs/dbraw/zinc/41/67/76/570416776.db2.gz FGDSIKNQHHPPNV-HXUWFJFHSA-N -1 3 386.407 3.873 50 30 GHEAHM COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)c1 ZINC000004906569 570416780 /nfs/dbraw/zinc/41/67/80/570416780.db2.gz FGDSIKNQHHPPNV-HXUWFJFHSA-N -1 3 386.407 3.873 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccco2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000005649631 570679658 /nfs/dbraw/zinc/67/96/58/570679658.db2.gz VYGYEEQIPVFYID-VDLQQMNMSA-N -1 3 381.429 3.759 50 30 GHEAHM COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000005800507 570693456 /nfs/dbraw/zinc/69/34/56/570693456.db2.gz DTUAIIPCDIPXOQ-LJQANCHMSA-N -1 3 390.395 3.775 50 30 GHEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)c1 ZINC000005800500 570693722 /nfs/dbraw/zinc/69/37/22/570693722.db2.gz HOBWIUAGGXDUHQ-LJQANCHMSA-N -1 3 390.395 3.775 50 30 GHEAHM O=C1C[C@H](c2cccs2)CC2=Nc3nonc3[N-][C@H](c3ccc(O)cc3)C12 ZINC000012409604 230879269 /nfs/dbraw/zinc/87/92/69/230879269.db2.gz DIEFAULJNDTFRJ-PIGZYNQJSA-N -1 3 380.429 3.816 50 30 GHEAHM N#Cc1ccccc1[N-]C(=S)NC(=O)COc1ccc(Cl)cc1Cl ZINC000001004671 212204634 /nfs/dbraw/zinc/20/46/34/212204634.db2.gz CTKATVKDJRHPED-UHFFFAOYSA-N -1 3 380.256 3.757 50 30 GHEAHM COc1ccc(Cl)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCC2 ZINC000000678898 212173645 /nfs/dbraw/zinc/17/36/45/212173645.db2.gz FPBGJXUIAXXTQE-UHFFFAOYSA-N -1 3 391.905 3.897 50 30 GHEAHM C=CCN1C(=O)S/C(=C/c2cc(Br)c([O-])c(OCC)c2)C1=O ZINC000005336037 212080653 /nfs/dbraw/zinc/08/06/53/212080653.db2.gz KRXLOXQDLPIXLO-XYOKQWHBSA-N -1 3 384.251 3.776 50 30 GHEAHM Cc1ccc(I)c([O-])c1CN(C)Cc1cccc(C#N)c1 ZINC000095996991 222370015 /nfs/dbraw/zinc/37/00/15/222370015.db2.gz KYGIIVNOENYMFT-UHFFFAOYSA-N -1 3 392.240 3.809 50 30 GHEAHM COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3CN3CCCC3)C2=O)c1 ZINC000020624793 524799298 /nfs/dbraw/zinc/79/92/98/524799298.db2.gz UGRDMDQPZBTSFM-NDENLUEZSA-N -1 3 381.428 3.621 50 30 GHEAHM C=CCOc1c(Br)c(Br)c(/C=N/[O-])cc1OCC ZINC000002102857 570274822 /nfs/dbraw/zinc/27/48/22/570274822.db2.gz XMWWPEBFWRXZDV-VIZOYTHASA-N -1 3 379.048 3.983 50 30 GHEAHM C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccccc1[O-] ZINC000002854590 570403015 /nfs/dbraw/zinc/40/30/15/570403015.db2.gz AZVNEBMZABFDAB-GDBMZVCRSA-N -1 3 386.521 3.624 50 30 GHEAHM Cc1nnc(=O)[n-]c1NN=Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000004749831 570961523 /nfs/dbraw/zinc/96/15/23/570961523.db2.gz VHVMPZFNQYYXOO-YDZHTSKRSA-N -1 3 385.427 3.652 50 30 GHEAHM CCOC(=O)[C@]([O-])(c1ccc(/N=C/c2ccc(OC)cc2)cc1)C(F)(F)F ZINC000002300560 855184319 /nfs/dbraw/zinc/18/43/19/855184319.db2.gz PPTGUPXOIMLBCI-BYWZACNXSA-N -1 3 381.350 3.759 50 30 GHEAHM Cc1ccc(S(=O)(=O)NN=Cc2c3c(ccc2[O-])oc2c3CCCC2)cc1 ZINC000254607311 916849519 /nfs/dbraw/zinc/84/95/19/916849519.db2.gz HXGSHKUNFKEFBB-UHFFFAOYSA-N -1 3 384.457 3.638 50 30 GHEAHM Cc1c([N+](=O)[O-])cc(C(=O)[N-]c2sc3c(c2C#N)CCCC3)cc1[N+](=O)[O-] ZINC000001965178 212260356 /nfs/dbraw/zinc/26/03/56/212260356.db2.gz BLJYBVWMPBHPAQ-UHFFFAOYSA-N -1 3 386.389 3.876 50 30 GHEAHM CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1[O-] ZINC000016688229 221367327 /nfs/dbraw/zinc/36/73/27/221367327.db2.gz WXYSMOXLOZVARV-JYRVWZFOSA-N -1 3 388.217 3.898 50 30 GHEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020610652 520416313 /nfs/dbraw/zinc/41/63/13/520416313.db2.gz ORLNHQOWSHVYEK-JAIQZWGSSA-N -1 3 381.428 3.969 50 30 biogenic GHEAHM CCOc1ccc(/C=C\C(=O)c2cc(Br)ccc(=O)c2[O-])cc1 ZINC000097474831 520852298 /nfs/dbraw/zinc/85/22/98/520852298.db2.gz QHTVWVPIFXIBKA-UITAMQMPSA-N -1 3 375.218 3.810 50 30 GHEAHM COc1cc(Cl)c(C)cc1NC(=O)C(C#N)=C([O-])c1ccc(F)c(F)c1 ZINC000103504276 522514134 /nfs/dbraw/zinc/51/41/34/522514134.db2.gz OPXSVXMQRKFXBF-NSHDSACASA-N -1 3 378.762 3.896 50 30 GHEAHM [O-]c1ccc(Br)cc1C=NN1CCN(c2ccc(Cl)cc2)CC1 ZINC000245238187 570434617 /nfs/dbraw/zinc/43/46/17/570434617.db2.gz FMEGNWHPMLOVAM-UHFFFAOYSA-N -1 3 394.700 3.964 50 30 GHEAHM COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)c1 ZINC000005445787 570439805 /nfs/dbraw/zinc/43/98/05/570439805.db2.gz FGDSIKNQHHPPNV-FQEVSTJZSA-N -1 3 386.407 3.873 50 30 GHEAHM COc1cccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)c1 ZINC000005445787 570439809 /nfs/dbraw/zinc/43/98/09/570439809.db2.gz FGDSIKNQHHPPNV-FQEVSTJZSA-N -1 3 386.407 3.873 50 30 GHEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1 ZINC000005578623 570447201 /nfs/dbraw/zinc/44/72/01/570447201.db2.gz JPEDRPITXUZAQU-KRWDZBQOSA-N -1 3 392.436 3.935 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000005649734 570450300 /nfs/dbraw/zinc/45/03/00/570450300.db2.gz HZEQUDKUOVXHIW-WPZNHYQYSA-N -1 3 393.390 3.575 50 30 GHEAHM O=C1C[C@H](c2cccs2)CC2=Nc3nonc3[N-][C@@H](c3ccc(O)cc3)C12 ZINC000012409603 570663178 /nfs/dbraw/zinc/66/31/78/570663178.db2.gz DIEFAULJNDTFRJ-DIFFPNOSSA-N -1 3 380.429 3.816 50 30 GHEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000019138174 221399288 /nfs/dbraw/zinc/39/92/88/221399288.db2.gz POCNSYPRTDRBEE-HXUWFJFHSA-N -1 3 386.407 3.879 50 30 GHEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000019138174 221399294 /nfs/dbraw/zinc/39/92/94/221399294.db2.gz POCNSYPRTDRBEE-HXUWFJFHSA-N -1 3 386.407 3.879 50 30 GHEAHM O=c1[nH][n-]c2c1[C@@H](c1cccc(O)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196468 221389835 /nfs/dbraw/zinc/38/98/35/221389835.db2.gz QPZZKDHDHLZBSG-ZBEGNZNMSA-N -1 3 379.441 3.841 50 30 GHEAHM COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036257236 522898128 /nfs/dbraw/zinc/89/81/28/522898128.db2.gz AGFQNSOUJJXDSY-GZTJUZNOSA-N -1 3 397.452 3.863 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2ccccn2)S[C@H]1Cc1cccc(SC(F)F)c1 ZINC000017015591 527043414 /nfs/dbraw/zinc/04/34/14/527043414.db2.gz CIZCEUDVSNCUDP-MNUWJXFPSA-N -1 3 392.456 3.561 50 30 GHEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000004312328 570367091 /nfs/dbraw/zinc/36/70/91/570367091.db2.gz WBUKVYJZBVYBOL-SFHVURJKSA-N -1 3 378.359 3.592 50 30 GHEAHM CN(C)c1ccc([C@@H]2c3c(N)nc(=S)[n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006859063 570496984 /nfs/dbraw/zinc/49/69/84/570496984.db2.gz NTRNOFNDZOZXFW-HNNXBMFYSA-N -1 3 395.532 3.988 50 30 GHEAHM CCOc1c([O-])ccc(C=NNc2cccc(Br)c2)c1[N+](=O)[O-] ZINC000006402460 570997088 /nfs/dbraw/zinc/99/70/88/570997088.db2.gz QEHXTCONNUFSHA-MFOYZWKCSA-N -1 3 380.198 3.908 50 30 GHEAHM O=C1[N-]/C(=N\N=C\c2cccs2)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018209027 221390648 /nfs/dbraw/zinc/39/06/48/221390648.db2.gz AOVCQZBXLKWORT-QOJWJBQSSA-N -1 3 383.420 3.931 50 30 GHEAHM COc1cc(-c2cc(-c3ccc([O-])cc3)c(C#N)c(N)n2)cc(OC)c1OC ZINC000067974510 222168768 /nfs/dbraw/zinc/16/87/68/222168768.db2.gz BFRPJPIZDMIOLS-UHFFFAOYSA-N -1 3 377.400 3.601 50 30 GHEAHM COc1cc(Cl)c(C)cc1NC(=O)C(C#N)=C([O-])c1ccc(F)c(F)c1 ZINC000103504279 522517170 /nfs/dbraw/zinc/51/71/70/522517170.db2.gz OPXSVXMQRKFXBF-LLVKDONJSA-N -1 3 378.762 3.896 50 30 GHEAHM COc1ccc(NC=CC(=O)c2noc(C)c2C(=O)[N-]c2nccs2)cc1 ZINC000100363728 524379613 /nfs/dbraw/zinc/37/96/13/524379613.db2.gz OIRWDROHFLLAJA-BQYQJAHWSA-N -1 3 384.417 3.509 50 30 GHEAHM Cc1ccc(Cc2sc(NN=Cc3ccccc3OC(C)C)nc2[O-])cc1 ZINC000006502040 524686817 /nfs/dbraw/zinc/68/68/17/524686817.db2.gz DIQACYUVBFUZRX-PPRFWAEMSA-N -1 3 381.501 3.946 50 30 GHEAHM Cc1sc2[n-]c([C@@]3(C#N)Cc4ccccc4N4CCC[C@H]43)nc(=O)c2c1C ZINC000229989174 570667814 /nfs/dbraw/zinc/66/78/14/570667814.db2.gz HJMLXKFSFDRMEZ-HRAATJIYSA-N -1 3 376.485 3.588 50 30 GHEAHM [O-]c1ccc(Cl)cc1C=NN=c1nc2[nH]onc-2nc1Nc1ccccc1F ZINC000107546555 842667004 /nfs/dbraw/zinc/66/70/04/842667004.db2.gz JKQOZNLRIHEQOA-DNTJNYDQSA-N -1 3 399.773 3.701 50 30 GHEAHM CN=c1scc(-c2ccco2)n1N=Cc1cc(Br)ccc1[O-] ZINC000254485319 852294929 /nfs/dbraw/zinc/29/49/29/852294929.db2.gz QATNPFZAUQFXRM-UHFFFAOYSA-N -1 3 378.251 3.690 50 30 GHEAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C ZINC000000871323 212191143 /nfs/dbraw/zinc/19/11/43/212191143.db2.gz TXULQXRZUDMCAT-UHFFFAOYSA-N -1 3 386.433 3.571 50 30 GHEAHM O=C1c2ccc([O-])c(CN3CCCCC3)c2O/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000002326931 212144817 /nfs/dbraw/zinc/14/48/17/212144817.db2.gz BLBHGMICGQGTNT-UNOMPAQXSA-N -1 3 380.400 3.903 50 30 GHEAHM C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1[O-] ZINC000002856794 220574474 /nfs/dbraw/zinc/57/44/74/220574474.db2.gz RSXAIOFLAASSJP-UHFFFAOYSA-N -1 3 381.457 3.916 50 30 GHEAHM CCOc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2[O-])cc1 ZINC000004667476 220743899 /nfs/dbraw/zinc/74/38/99/220743899.db2.gz QHTVWVPIFXIBKA-WEVVVXLNSA-N -1 3 375.218 3.810 50 30 GHEAHM COc1cc(/C=C2/COc3ccc(Br)cc3C2=O)cc(OC)c1[O-] ZINC000096973231 533472002 /nfs/dbraw/zinc/47/20/02/533472002.db2.gz ROCLMZWPMIYBBY-WZUFQYTHSA-N -1 3 391.217 3.831 50 30 GHEAHM C=CCn1c(C)cc(C(=O)CSc2nc3nc(C)cc(C)c3c(=O)[n-]2)c1C ZINC000016045224 570249175 /nfs/dbraw/zinc/24/91/75/570249175.db2.gz IYESLENWBNUZGX-UHFFFAOYSA-N -1 3 382.489 3.514 50 30 GHEAHM COc1ccccc1[C@H]1C(=C([O-])c2cccs2)C(=O)C(=O)N1c1ccccn1 ZINC000006786989 570493412 /nfs/dbraw/zinc/49/34/12/570493412.db2.gz MGGIOTRMSFZSAE-SFHVURJKSA-N -1 3 392.436 3.935 50 30 GHEAHM COc1cc(/C=C2\Oc3c(ccc(O)c3C)C2=O)cc(Br)c1[O-] ZINC000299738318 570572187 /nfs/dbraw/zinc/57/21/87/570572187.db2.gz UTWUBCWHYKXPBR-AUWJEWJLSA-N -1 3 377.190 3.794 50 30 GHEAHM COc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000006824573 898400884 /nfs/dbraw/zinc/40/08/84/898400884.db2.gz ORHRTHDQAXPMOF-NSHDSACASA-N -1 3 385.514 3.880 50 30 GHEAHM CC(=O)C1=C([O-])C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001208899 212230014 /nfs/dbraw/zinc/23/00/14/212230014.db2.gz FABCELLRKBHMHK-INIZCTEOSA-N -1 3 395.396 3.694 50 30 GHEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001208899 212230017 /nfs/dbraw/zinc/23/00/17/212230017.db2.gz FABCELLRKBHMHK-INIZCTEOSA-N -1 3 395.396 3.694 50 30 GHEAHM C=CCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C)c1 ZINC000015819109 212099925 /nfs/dbraw/zinc/09/99/25/212099925.db2.gz ZRONKOIKRJMHMB-UHFFFAOYSA-N -1 3 396.921 3.779 50 30 GHEAHM COc1cc(/C=N/N=c2\sc3ccccc3n2C)cc(Br)c1[O-] ZINC000012571873 521988340 /nfs/dbraw/zinc/98/83/40/521988340.db2.gz UNKGMNJMCVRIIY-RQBLTKDGSA-N -1 3 392.278 3.651 50 30 GHEAHM Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1[O-] ZINC000001245615 525317072 /nfs/dbraw/zinc/31/70/72/525317072.db2.gz JMLJCNJSFRGDSW-ZVHZXABRSA-N -1 3 385.423 3.872 50 30 GHEAHM O=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)/C1=C/c1ccc([O-])cc1 ZINC000009576123 527135623 /nfs/dbraw/zinc/13/56/23/527135623.db2.gz ZVHUNFIFGLQLOY-XSFVSMFZSA-N -1 3 391.448 3.821 50 30 GHEAHM CN(C)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000005034536 570425199 /nfs/dbraw/zinc/42/51/99/570425199.db2.gz PXGSJUCITVHURS-NRFANRHFSA-N -1 3 399.450 3.931 50 30 GHEAHM CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000005034536 570425200 /nfs/dbraw/zinc/42/52/00/570425200.db2.gz PXGSJUCITVHURS-NRFANRHFSA-N -1 3 399.450 3.931 50 30 GHEAHM C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCC(=O)[O-])c1ccnc2ccccc21 ZINC000244774142 570433611 /nfs/dbraw/zinc/43/36/11/570433611.db2.gz PONBXSSHHMVDIH-PRLPJYAQSA-N -1 3 394.471 3.580 50 30 GHEAHM C[C@@H](C#N)CNc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000072307608 570525852 /nfs/dbraw/zinc/52/58/52/570525852.db2.gz WHQCJYYIEFGTMO-NSHDSACASA-N -1 3 394.840 3.621 50 30 GHEAHM C=C(Cl)C[S@@](=O)Cc1nc(=O)c2c([n-]1)sc(C)c2-c1ccccc1 ZINC000032801312 570825167 /nfs/dbraw/zinc/82/51/67/570825167.db2.gz CQHHLTASQQHPAO-DEOSSOPVSA-N -1 3 378.906 3.961 50 30 GHEAHM CCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\c3ccc(C)cc3)S2)cc1 ZINC000001258636 212232512 /nfs/dbraw/zinc/23/25/12/212232512.db2.gz CLCKEIKSNGLPIZ-KRWDZBQOSA-N -1 3 383.473 3.642 50 30 GHEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C([O-])C=Cc1ccccc1 ZINC000000852298 212190099 /nfs/dbraw/zinc/19/00/99/212190099.db2.gz GLTGZJUPUNXXEF-RJRNSMGGSA-N -1 3 383.407 3.659 50 30 GHEAHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2Cl)ccc1F ZINC000029055274 570310492 /nfs/dbraw/zinc/31/04/92/570310492.db2.gz YOQQDQKOGBDNFT-UHFFFAOYSA-N -1 3 382.844 3.504 50 30 GHEAHM