smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/N=C/c2c([O-])ccc3ccccc32)ccc1NC(=O)c1ccccc1 ZINC000005540839 204138933 /nfs/dbraw/zinc/13/89/33/204138933.db2.gz BOZXAGHXEHLQFU-WGOQTCKBSA-N -1 3 380.447 5.857 40 30 GKEBHM Cc1cc(I)cc(/C=N/c2ccc3ccccc3c2)c1[O-] ZINC000006424907 204178231 /nfs/dbraw/zinc/17/82/31/204178231.db2.gz BQXFUGZTRACEJD-RGVLZGJSSA-N -1 3 387.220 5.209 40 30 GKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(-c2nnc(-c3ccccc3)o2)cc1 ZINC000002793023 206212728 /nfs/dbraw/zinc/21/27/28/206212728.db2.gz AZRRHDBUVSWYDW-WGOQTCKBSA-N -1 3 391.430 6.013 40 30 GKEBHM Cc1ccc2oc(-c3cc(/N=C/c4cc(Cl)ccc4[O-])ccc3Cl)nc2c1 ZINC000003049944 206455542 /nfs/dbraw/zinc/45/55/42/206455542.db2.gz CHYBEZIAYSZFSP-BHGWPJFGSA-N -1 3 397.261 6.566 40 30 GKEBHM CCCCCCCCCCCCC/C(=N\[O-])c1cccc(OCCCC)c1 ZINC000059608430 519986908 /nfs/dbraw/zinc/98/69/08/519986908.db2.gz IBSPQKZBGXISST-OCOZRVBESA-N -1 3 375.597 7.745 40 30 GKEBHM CCCCCCCCCCCCCCCC(=O)Nc1nc2ncnc-2c(O)[n-]1 ZINC000104120608 519991512 /nfs/dbraw/zinc/99/15/12/519991512.db2.gz OFRCCDYYOMSXAM-UHFFFAOYSA-N -1 3 389.544 5.478 40 30 GKEBHM CCCCCCCCCCc1noc2c1/C(=N\[O-])C[C@@H](C[C@@H](C)SCC)C2 ZINC000103007866 520027486 /nfs/dbraw/zinc/02/74/86/520027486.db2.gz KJKOMIKRFOOAEA-XUYQAASISA-N -1 3 394.625 6.630 40 30 GKEBHM [O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1/N=C/c1c(O)ccc2ccccc21 ZINC000038188808 526354301 /nfs/dbraw/zinc/35/43/01/526354301.db2.gz PQRLFOBIBUSSCP-LQKURTRISA-N -1 3 397.518 6.469 40 30 GKEBHM CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1[O-] ZINC000409091879 528200608 /nfs/dbraw/zinc/20/06/08/528200608.db2.gz SVUHMFMOJZZYJN-GMJSKMFWSA-N -1 3 382.529 5.626 40 30 GKEBHM CCCCCCCCSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1 ZINC000001573738 570265069 /nfs/dbraw/zinc/26/50/69/570265069.db2.gz HBBKXEBKTZSHIP-XQNSMLJCSA-N -1 3 398.597 7.205 40 30 GKEBHM O=C(/C(=N\N=C/c1c([O-])ccc2ccccc21)c1ccccc1)c1ccccc1 ZINC000104132344 570298340 /nfs/dbraw/zinc/29/83/40/570298340.db2.gz HDARXOBQELQFES-LXJFTCGDSA-N -1 3 378.431 5.252 40 30 GKEBHM CCCCCCCCCCCCCCCC/N=C/c1cc(Cl)ccc1[O-] ZINC000104363807 570301891 /nfs/dbraw/zinc/30/18/91/570301891.db2.gz CWMVHMKAKGUVAY-LKUDQCMESA-N -1 3 380.016 7.946 40 30 GKEBHM CCCCCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000408628951 570348619 /nfs/dbraw/zinc/34/86/19/570348619.db2.gz YOYOACPFNDBKHM-ZDUSSCGKSA-N -1 3 391.606 5.164 40 30 GKEBHM N#Cc1c([N-]C(=O)c2cc(-c3cccc(Cl)c3)on2)sc2c1CCCC2 ZINC000004881046 570354617 /nfs/dbraw/zinc/35/46/17/570354617.db2.gz LFMJSBOUQSYXMT-UHFFFAOYSA-N -1 3 383.860 5.059 40 30 GKEBHM [O-]/N=C\c1cc(Cl)c(OCc2cccc3ccccc32)c(Br)c1 ZINC000226339528 570459848 /nfs/dbraw/zinc/45/98/48/570459848.db2.gz FDIMZVCIOYAZGK-FBHDLOMBSA-N -1 3 390.664 5.643 40 30 GKEBHM O=C(Nc1ccc(/N=C/c2ccccc2[O-])cc1Br)c1ccccc1 ZINC000006222778 570472723 /nfs/dbraw/zinc/47/27/23/570472723.db2.gz WEBHAMFMKHZZRT-LPYMAVHISA-N -1 3 395.256 5.158 40 30 GKEBHM COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1[O-] ZINC000000865390 570500442 /nfs/dbraw/zinc/50/04/42/570500442.db2.gz ZFKQOQADGLTSTH-BHGWPJFGSA-N -1 3 396.805 5.752 40 30 GKEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1 ZINC000000917852 570534282 /nfs/dbraw/zinc/53/42/82/570534282.db2.gz IZGDIYAXBKQQQU-WSDLNYQXSA-N -1 3 393.240 5.714 40 30 GKEBHM COc1ccc2c(c1)CCc1sc(/N=C/c3c([O-])ccc4ccccc43)nc1-2 ZINC000059459313 570654350 /nfs/dbraw/zinc/65/43/50/570654350.db2.gz GEKKFMICTHIHAK-ZMOGYAJESA-N -1 3 386.476 5.527 40 30 GKEBHM COc1ccc(Br)c(/C=N\c2ccc(Cl)c(Cl)c2)c1[O-] ZINC000016215706 570918066 /nfs/dbraw/zinc/91/80/66/570918066.db2.gz WAFKVCFFZNYXAQ-WSVATBPTSA-N -1 3 375.049 5.221 40 30 GKEBHM Cc1sc([N-]C(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c(C#N)c1C ZINC000408628818 231089379 /nfs/dbraw/zinc/08/93/79/231089379.db2.gz BLKOVKVGVRVMFV-UHFFFAOYSA-N -1 3 391.279 6.056 40 30 GKEBHM Cc1sc([N-]C(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C#N)c1C ZINC000408629147 231089876 /nfs/dbraw/zinc/08/98/76/231089876.db2.gz LZLWZNUHDUWEIP-UHFFFAOYSA-N -1 3 391.279 6.056 40 30 GKEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2cccc(Cl)c2)ccc1[O-] ZINC000408736006 533456532 /nfs/dbraw/zinc/45/65/32/533456532.db2.gz ZPNAOWFULJGNEN-YDZHTSKRSA-N -1 3 377.831 5.120 40 30 GKEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(SC)cc2)ccc1[O-] ZINC000408734912 533456935 /nfs/dbraw/zinc/45/69/35/533456935.db2.gz HHNMPGBMWFPWFW-OEAKJJBVSA-N -1 3 389.480 5.188 40 30 GKEBHM CCOc1cc(Br)cc(/C=N/c2cc([C@H](C)CC)ccc2[O-])c1O ZINC000003043434 520650700 /nfs/dbraw/zinc/65/07/00/520650700.db2.gz IPFQSIDEBRAFEA-KIHMUJGBSA-N -1 3 392.293 5.523 40 30 GKEBHM O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(/C=N\c2ccc([O-])cc2)c1 ZINC000409112551 534883278 /nfs/dbraw/zinc/88/32/78/534883278.db2.gz DWTLKHRVAYWEEC-MTJSOVHGSA-N -1 3 384.844 5.856 40 30 GKEBHM Cc1ccc(-c2nc3ncccc3o2)cc1/N=C/c1c([O-])ccc2ccccc21 ZINC000006390883 525826605 /nfs/dbraw/zinc/82/66/05/525826605.db2.gz UKRWCAJMHOYMSE-VULFUBBASA-N -1 3 379.419 5.808 40 30 GKEBHM O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3)ccc2[O-])cc1)c1ccco1 ZINC000005603727 527154223 /nfs/dbraw/zinc/15/42/23/527154223.db2.gz ZQBOEVGINZSESC-YZSQISJMSA-N -1 3 396.446 5.579 40 30 GKEBHM CCCCCCCCS(=O)(=O)[N-]/N=C(\CCCCC)c1ccc(C)cc1O ZINC000100955157 528132902 /nfs/dbraw/zinc/13/29/02/528132902.db2.gz SJOBTFUSAPSWMA-LSDHQDQOSA-N -1 3 396.597 5.265 40 30 GKEBHM CCCCCCCCS(=O)(=O)N/N=C(\CCCCC)c1ccc(C)cc1[O-] ZINC000100955157 528132905 /nfs/dbraw/zinc/13/29/05/528132905.db2.gz SJOBTFUSAPSWMA-LSDHQDQOSA-N -1 3 396.597 5.265 40 30 GKEBHM CCOc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)ccc1[O-] ZINC000409380500 528201201 /nfs/dbraw/zinc/20/12/01/528201201.db2.gz FSLHKIMONKPOJU-ZMOGYAJESA-N -1 3 388.379 5.526 40 30 GKEBHM CCOc1cc(COc2ccc(/C=N\[O-])cc2)ccc1OCc1ccccc1 ZINC000408540541 528288488 /nfs/dbraw/zinc/28/84/88/528288488.db2.gz TUGVBXJIGZPISV-IWIPYMOSSA-N -1 3 377.440 5.051 40 30 GKEBHM C=CCc1cccc(/N=C/c2cccc(/N=C/c3cccc(CC=C)c3O)n2)c1[O-] ZINC000101206793 570281833 /nfs/dbraw/zinc/28/18/33/570281833.db2.gz GQIJIMVYZNYWII-GJNCCAKSSA-N -1 3 397.478 5.451 40 30 GKEBHM CCCCCCCCCCCCCCCCSc1ccncc1[N-]N=O ZINC000104235436 570299801 /nfs/dbraw/zinc/29/98/01/570299801.db2.gz MVHIZQPKGXAGRU-UHFFFAOYSA-N -1 3 379.614 7.748 40 30 GKEBHM CC(C)(CCCCC(C)(C)/C(=N\O)c1ccccc1)/C(=N\[O-])c1ccccc1 ZINC000104327622 570301605 /nfs/dbraw/zinc/30/16/05/570301605.db2.gz BDONFPPVLKFAKB-ORFRIDJFSA-N -1 3 380.532 6.356 40 30 GKEBHM Nc1cc(/N=C/c2c([O-])ccc3ccccc32)cc(-c2nc3ccccc3o2)c1 ZINC000005338606 570434688 /nfs/dbraw/zinc/43/46/88/570434688.db2.gz SFQPUUSPKGDLND-VULFUBBASA-N -1 3 379.419 5.686 40 30 GKEBHM COc1cc(Cl)cc(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)c1[O-] ZINC000005400283 570437817 /nfs/dbraw/zinc/43/78/17/570437817.db2.gz JIZKDOVBJXMHFC-FSJBWODESA-N -1 3 377.831 5.348 40 30 GKEBHM CCCCc1ccc(/N=C/c2cc(I)cc(C)c2[O-])cc1 ZINC000006273996 570475201 /nfs/dbraw/zinc/47/52/01/570475201.db2.gz XJKAMXIOZSWRMO-UDWIEESQSA-N -1 3 393.268 5.398 40 30 GKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc2oc(-c3ccccc3F)nc2c1 ZINC000000793517 570481909 /nfs/dbraw/zinc/48/19/09/570481909.db2.gz SPNPHQCAGHWSBO-VULFUBBASA-N -1 3 382.394 6.243 40 30 GKEBHM CCOc1cc(Br)cc(/C=N/c2ccc3c4c(cccc42)CC3)c1[O-] ZINC000000870621 570501385 /nfs/dbraw/zinc/50/13/85/570501385.db2.gz MBFBPPDWKVKCFZ-FSJBWODESA-N -1 3 396.284 5.556 40 30 GKEBHM [O-]c1ccccc1/C=N/c1c(-c2ccc(Cl)cc2Cl)nc2ccccn21 ZINC000001021294 570711647 /nfs/dbraw/zinc/71/16/47/570711647.db2.gz XOVOCXRWJGACKI-FSJBWODESA-N -1 3 382.250 5.764 40 30 GKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccccc3[O-])cc1)N2 ZINC000005337708 570732256 /nfs/dbraw/zinc/73/22/56/570732256.db2.gz QNKUYWSGQXXETI-NWVZELPRSA-N -1 3 380.491 6.278 40 30 GKEBHM Cc1ccc([O-])c(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1 ZINC000008367784 570768098 /nfs/dbraw/zinc/76/80/98/570768098.db2.gz HVKAIQMJWBHRDD-JVWAILMASA-N -1 3 378.431 6.250 40 30 GKEBHM [O-]c1ccc(Br)cc1/C=N/N(Cc1ccccc1)c1ccccc1 ZINC000004920954 571010766 /nfs/dbraw/zinc/01/07/66/571010766.db2.gz BMWQGCNBGKNKLD-HYARGMPZSA-N -1 3 381.273 5.195 40 30 GKEBHM [O-]c1ccc(/C=N\c2ccc(Cl)c(Cl)c2)cc1I ZINC000408963698 231137514 /nfs/dbraw/zinc/13/75/14/231137514.db2.gz OOJDXPROAAFXNU-IDUWFGFVSA-N -1 3 392.023 5.054 40 30 GKEBHM COc1cc(Br)cc(/C=N/c2ccc3c4c(cccc42)CC3)c1[O-] ZINC000001508531 206385004 /nfs/dbraw/zinc/38/50/04/206385004.db2.gz JGYBTSKORNGCKZ-SSDVNMTOSA-N -1 3 382.257 5.166 40 30 GKEBHM CCCCCCCCCCC/C(=N\NC(N)=S)c1c([O-])ccc2ccccc21 ZINC000100166607 519982519 /nfs/dbraw/zinc/98/25/19/519982519.db2.gz NPKNEGOMLQLTSY-LKUDQCMESA-N -1 3 399.604 6.004 40 30 GKEBHM CCCCCCCCCCCCCCCCC/C(=N\[O-])c1ccc(Cl)cc1 ZINC000103846545 519990462 /nfs/dbraw/zinc/99/04/62/519990462.db2.gz CBFANXZBYHRDSV-SHHOIMCASA-N -1 3 394.043 8.780 40 30 GKEBHM CCCCCCCCCCCCCCCCC/C(=N/[O-])c1ccc(Cl)cc1 ZINC000095740464 519991303 /nfs/dbraw/zinc/99/13/03/519991303.db2.gz CBFANXZBYHRDSV-LCUIJRPUSA-N -1 3 394.043 8.780 40 30 GKEBHM CCCCCCCCCCc1noc2c1/C(=N\[O-])C[C@@H](C[C@H](C)SCC)C2 ZINC000103007871 520027035 /nfs/dbraw/zinc/02/70/35/520027035.db2.gz KJKOMIKRFOOAEA-BKSSVATDSA-N -1 3 394.625 6.630 40 30 GKEBHM CCCCCCCCSc1nc2ccc(/N=C\c3ccccc3[O-])cc2s1 ZINC000104213481 520045579 /nfs/dbraw/zinc/04/55/79/520045579.db2.gz HBBKXEBKTZSHIP-KQWNVCNZSA-N -1 3 398.597 7.205 40 30 GKEBHM COc1ccc(/C=C\C(=O)c2sc([N-]c3ccc([N+](=O)[O-])cc3)nc2C)cc1 ZINC000005732356 523435789 /nfs/dbraw/zinc/43/57/89/523435789.db2.gz OHGLCSVSLZEULT-XGICHPGQSA-N -1 3 395.440 5.008 40 30 GKEBHM O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1c([O-])ccc2ccccc21 ZINC000408529529 534782922 /nfs/dbraw/zinc/78/29/22/534782922.db2.gz ILXJZUVTGHAJHY-WQRHYEAKSA-N -1 3 380.856 5.090 40 30 GKEBHM Cc1ccc(-c2oc(/N=C/c3ccc([O-])cc3)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000102957584 525888339 /nfs/dbraw/zinc/88/83/39/525888339.db2.gz TYCFGNNSHRQEIK-LQKURTRISA-N -1 3 392.458 6.558 40 30 GKEBHM CCCCCCCCCCC/C(=N\[O-])c1cc(C)cc(Br)c1O ZINC000100931375 528123041 /nfs/dbraw/zinc/12/30/41/528123041.db2.gz UNBFBTQJHZWRJK-DYTRJAOYSA-N -1 3 384.358 6.562 40 30 GKEBHM CCCCCCCCOc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1 ZINC000105386555 528133462 /nfs/dbraw/zinc/13/34/62/528133462.db2.gz WBGKETKLWNVAKR-RVDMUPIBSA-N -1 3 375.512 6.850 40 30 GKEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C#N)c1C ZINC000408627778 570348639 /nfs/dbraw/zinc/34/86/39/570348639.db2.gz NPWPQHSMMFTYRH-UHFFFAOYSA-N -1 3 391.521 5.030 40 30 GKEBHM COc1cc(Br)cc(/C=N/C(c2ccccc2)c2ccccc2)c1[O-] ZINC000005234981 570432020 /nfs/dbraw/zinc/43/20/20/570432020.db2.gz OWHJZOREBCXOGQ-OEAKJJBVSA-N -1 3 396.284 5.372 40 30 GKEBHM [O-]c1ccc(Br)cc1/C=N/c1ccc(N2CCCCC2)c(Cl)c1 ZINC000005571603 570446815 /nfs/dbraw/zinc/44/68/15/570446815.db2.gz IHWCFWXSCHUEAH-CIAFOILYSA-N -1 3 393.712 5.549 40 30 GKEBHM [O-]/N=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(Cl)c1 ZINC000226329303 570459854 /nfs/dbraw/zinc/45/98/54/570459854.db2.gz OPDVHXJOEZJHID-CNHKJKLMSA-N -1 3 375.049 5.143 40 30 GKEBHM COc1ccc(-c2nc3cc(/N=C/c4cc(Cl)ccc4[O-])ccc3o2)cc1 ZINC000000859601 570497538 /nfs/dbraw/zinc/49/75/38/570497538.db2.gz RRFRVALTNXGGHY-FSJBWODESA-N -1 3 378.815 5.613 40 30 GKEBHM Cc1cc([O-])c(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c(C)c1Cl ZINC000000903935 570515086 /nfs/dbraw/zinc/51/50/86/570515086.db2.gz STUOFMFFOGXJPT-ZMOGYAJESA-N -1 3 378.859 5.665 40 30 GKEBHM Cc1ccc(O)c(/C=N/c2ccc3oc(-c4cc5ccccc5cc4[O-])nc3c2)c1 ZINC000003116227 570593867 /nfs/dbraw/zinc/59/38/67/570593867.db2.gz FVVFQMLVRNZJDO-VULFUBBASA-N -1 3 394.430 6.118 40 30 GKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccccc3[O-])cc1)N2 ZINC000005337710 570732293 /nfs/dbraw/zinc/73/22/93/570732293.db2.gz QNKUYWSGQXXETI-BRRGBMMTSA-N -1 3 380.491 6.278 40 30 GKEBHM Cc1sc(N=NCc2cc(Br)ccc2[O-])nc1-c1ccccc1 ZINC000006184759 570739090 /nfs/dbraw/zinc/73/90/90/570739090.db2.gz SGGKZVHADHXURL-VXLYETTFSA-N -1 3 388.290 5.033 40 30 GKEBHM [O-]c1ccccc1/C=N\N=C(\C=C/c1ccccc1Cl)c1ccc(F)cc1 ZINC000016922742 570935157 /nfs/dbraw/zinc/93/51/57/570935157.db2.gz PQAZVBGWMZXENT-VXBGRJTNSA-N -1 3 378.834 5.721 40 30 GKEBHM [O-]c1ccccc1/C=N/c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1 ZINC000408723417 231105490 /nfs/dbraw/zinc/10/54/90/231105490.db2.gz UGBWVMNPOAXSOV-ZVHZXABRSA-N -1 3 390.895 6.587 40 30 GKEBHM Cc1ccc(Sc2oc(/C=N\c3cccc([O-])c3)cc2Br)cc1 ZINC000408910513 231129423 /nfs/dbraw/zinc/12/94/23/231129423.db2.gz KRXBCHADAMGHMR-JAIQZWGSSA-N -1 3 388.286 5.958 40 30 GKEBHM [O-]c1ccc(Cl)cc1/C=N/c1nc(-c2ccc(C3CCCCC3)cc2)cs1 ZINC000408979230 231141161 /nfs/dbraw/zinc/14/11/61/231141161.db2.gz QGGZZURTKHMJTE-ZMOGYAJESA-N -1 3 396.943 6.967 40 30 GKEBHM CCc1ccccc1/N=C1\S/C(=C/c2cc(Cl)ccc2[O-])C(=O)N1CC ZINC000408908586 529563614 /nfs/dbraw/zinc/56/36/14/529563614.db2.gz FWJLWCATVANMGT-FTIPTLOASA-N -1 3 386.904 5.232 40 30 GKEBHM CN(c1ccc(C(F)(F)F)cc1/N=C/c1ccccc1[O-])C1CCCCC1 ZINC000100258538 530035076 /nfs/dbraw/zinc/03/50/76/530035076.db2.gz YJLNXANFQMFBQT-AFUMVMLFSA-N -1 3 376.422 5.931 40 30 GKEBHM C=CCn1c(-c2ccc(Cl)cc2Cl)csc1=Nc1cccc([O-])c1 ZINC000026570012 212107239 /nfs/dbraw/zinc/10/72/39/212107239.db2.gz QEEINGJDHFMOSF-UHFFFAOYSA-O -1 3 378.304 5.645 40 30 GKEBHM C=CCc1ccc2ccc(/C=C/c3cc(Br)ccc3O)nc2c1[O-] ZINC000008036193 519141144 /nfs/dbraw/zinc/14/11/44/519141144.db2.gz SAAWLDLZYVEVTJ-JXMROGBWSA-N -1 3 382.257 5.307 40 30 GKEBHM CC(C)(CCCCC(C)(C)/C(=N/O)c1ccccc1)/C(=N/[O-])c1ccccc1 ZINC000018251692 519207736 /nfs/dbraw/zinc/20/77/36/519207736.db2.gz BDONFPPVLKFAKB-CDTUYSNOSA-N -1 3 380.532 6.356 40 30 GKEBHM CCCCCCCCCCCCCCc1c(=O)[n-]c(=O)oc1C(F)(F)F ZINC000095696994 520007517 /nfs/dbraw/zinc/00/75/17/520007517.db2.gz ZMWAFQMCTNHBRL-UHFFFAOYSA-N -1 3 377.447 5.591 40 30 GKEBHM CCCCCCCCCCc1noc2c1/C(=N\[O-])C[C@H](C[C@@H](C)SCC)C2 ZINC000103007869 520027441 /nfs/dbraw/zinc/02/74/41/520027441.db2.gz KJKOMIKRFOOAEA-WLUNRTAJSA-N -1 3 394.625 6.630 40 30 GKEBHM CCOc1ccc(C(=O)/C(=C\c2ccc([O-])cc2)c2nc3ccccc3o2)cc1 ZINC000027061919 520871327 /nfs/dbraw/zinc/87/13/27/520871327.db2.gz GFESQQPFLZLZSD-HMMYKYKNSA-N -1 3 385.419 5.356 40 30 GKEBHM [O-]c1ccc(Cl)cc1/C=N/CCCCCC/N=C/c1cc(Cl)ccc1O ZINC000018087003 526347534 /nfs/dbraw/zinc/34/75/34/526347534.db2.gz MJEDAFLTUJSUIS-RNIAWFEPSA-N -1 3 393.314 5.503 40 30 GKEBHM [O-]c1ccccc1/C=N\c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1 ZINC000104058473 526370066 /nfs/dbraw/zinc/37/00/66/526370066.db2.gz BGITVMSRNRNFGO-USHMODERSA-N -1 3 392.502 6.350 40 30 GKEBHM CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1[O-] ZINC000409091881 528200783 /nfs/dbraw/zinc/20/07/83/528200783.db2.gz SVUHMFMOJZZYJN-MMTYYTLLSA-N -1 3 382.529 5.626 40 30 GKEBHM [O-]c1ccc(Br)cc1C=NNc1c(Cl)cc(Cl)cc1Cl ZINC000005567650 570263461 /nfs/dbraw/zinc/26/34/61/570263461.db2.gz UTPRIMKEZHMSFA-NGYBGAFCSA-N -1 3 394.483 5.561 40 30 GKEBHM CCCCCCCCS(=O)(=O)[N-]c1ccccc1/C(=N/O)c1ccccc1 ZINC000100959424 570279719 /nfs/dbraw/zinc/27/97/19/570279719.db2.gz ZFHJZFHJXUPLLP-QURGRASLSA-N -1 3 388.533 5.015 40 30 GKEBHM [O-]c1ccccc1/C=N\c1ccc2nc(SCc3ccccc3)sc2c1 ZINC000104213505 570299524 /nfs/dbraw/zinc/29/95/24/570299524.db2.gz ODJHYWOPWSOUPI-XKZIYDEJSA-N -1 3 376.506 6.045 40 30 GKEBHM CCCCC(=O)Nc1cccc(/N=C/c2cc(Br)cc(C)c2[O-])c1 ZINC000006396798 570340073 /nfs/dbraw/zinc/34/00/73/570340073.db2.gz SYOFPWRKGLOLQA-CIAFOILYSA-N -1 3 389.293 5.342 40 30 GKEBHM COc1ccc2nc(C=Cc3ccccc3)cc(NN=Cc3ccccc3[O-])c2c1 ZINC000005257389 570432623 /nfs/dbraw/zinc/43/26/23/570432623.db2.gz WNPWIUKDLBJIDV-YXAHNRLDSA-N -1 3 395.462 5.565 40 30 GKEBHM CC(C)(C)c1cc2oc3c(c2c(/C=N/c2ccc(Cl)cn2)c1[O-])CCCC3 ZINC000005726726 570453669 /nfs/dbraw/zinc/45/36/69/570453669.db2.gz GONUEMQXXGXMAW-BRJLIKDPSA-N -1 3 382.891 6.114 40 30 GKEBHM Cc1c(/N=C/c2c([O-])ccc3ccccc32)cccc1-c1nc2ncccc2o1 ZINC000006043938 570464872 /nfs/dbraw/zinc/46/48/72/570464872.db2.gz FDNLWSMVCBFTDV-VULFUBBASA-N -1 3 379.419 5.808 40 30 GKEBHM CCOc1cc(Br)cc(/C=N/c2cc(Cl)ccc2Cl)c1[O-] ZINC000006207179 570471926 /nfs/dbraw/zinc/47/19/26/570471926.db2.gz IYZJTAGECDHNMK-UFWORHAWSA-N -1 3 389.076 5.611 40 30 GKEBHM Cc1cc(I)cc(/C=N/c2cccc(Cl)c2C)c1[O-] ZINC000006202607 570471939 /nfs/dbraw/zinc/47/19/39/570471939.db2.gz QBXVOCSDZDJAFQ-QGMBQPNBSA-N -1 3 385.632 5.018 40 30 GKEBHM NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2[O-])cc1 ZINC000006276750 570475623 /nfs/dbraw/zinc/47/56/23/570475623.db2.gz IFQKHKXGICRRRK-ZMOGYAJESA-N -1 3 395.915 5.043 40 30 GKEBHM CC(N=Nc1nc(-c2ccccc2)cc(-c2ccccc2[O-])n1)c1ccccc1 ZINC000005003458 570652668 /nfs/dbraw/zinc/65/26/68/570652668.db2.gz ZZTOZADEMOKZKJ-WPWMEQJKSA-N -1 3 380.451 5.352 40 30 GKEBHM [O-]c1ccccc1/C=N/c1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1 ZINC000059475470 570657820 /nfs/dbraw/zinc/65/78/20/570657820.db2.gz IMIHBIISEPZVEF-ZNLRHDTNSA-N -1 3 395.274 5.441 40 30 GKEBHM COc1ccc2c(c1)-c1nc(/N=C/c3c([O-])ccc4ccccc43)sc1CC2 ZINC000100179891 570707068 /nfs/dbraw/zinc/70/70/68/570707068.db2.gz OMXLJPJHRBQBCC-ZMOGYAJESA-N -1 3 386.476 5.527 40 30 GKEBHM O=C(Nc1ccc(/N=C/c2cc(Cl)ccc2[O-])cc1)c1cccc(Cl)c1 ZINC000105883001 570737177 /nfs/dbraw/zinc/73/71/77/570737177.db2.gz CNJOJMGLYPAJFZ-FSJBWODESA-N -1 3 385.250 5.702 40 30 GKEBHM Cc1cc2c(cc1C)CN(c1ccc(/N=C/c3c([O-])ccc4ccccc43)cc1)C2 ZINC000100102509 231004486 /nfs/dbraw/zinc/00/44/86/231004486.db2.gz ZIHWHMUZDQLHKC-RWPZCVJISA-N -1 3 392.502 6.433 40 30 GKEBHM [O-]/N=C(C(=N/O)\c1cc(Cl)ccc1Cl)/c1cc(Cl)ccc1Cl ZINC000408730821 231107501 /nfs/dbraw/zinc/10/75/01/231107501.db2.gz IWLRSDXPMUEWBK-AXPXABNXSA-N -1 3 378.042 5.357 40 30 GKEBHM COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(OC)c1[O-] ZINC000409083093 231156228 /nfs/dbraw/zinc/15/62/28/231156228.db2.gz UQCZCEBJEVLXPA-HZZGJGATSA-N -1 3 398.528 5.244 40 30 GKEBHM [O-]c1cc2ccccc2cc1-c1nc2cc(/N=C/c3ccc(Cl)cc3)ccc2o1 ZINC000003116428 206214067 /nfs/dbraw/zinc/21/40/67/206214067.db2.gz YRRQKQSQKBTXGP-VULFUBBASA-N -1 3 398.849 6.758 40 30 GKEBHM COc1cc(Br)cc(/C=N/N(c2ccccc2)c2ccccc2)c1[O-] ZINC000408814611 533487843 /nfs/dbraw/zinc/48/78/43/533487843.db2.gz HKGDQYGLCNUPRE-HYARGMPZSA-N -1 3 397.272 5.336 40 30 GKEBHM CCCCCCCSc1nc2ccc(/N=C\c3ccccc3[O-])cc2s1 ZINC000104213475 520066987 /nfs/dbraw/zinc/06/69/87/520066987.db2.gz HNAXJCKXMHRJEX-JCMHNJIXSA-N -1 3 384.570 6.815 40 30 GKEBHM O=c1cc(C=Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)[nH]c(=S)[n-]1 ZINC000104119660 526332796 /nfs/dbraw/zinc/33/27/96/526332796.db2.gz RADZMNAAQKLIKB-NHDPSOOVSA-N -1 3 390.493 5.012 40 30 GKEBHM [O-]c1ccc(Cc2ccccc2Cl)cc1/C=N/c1ccccc1N1CCCC1 ZINC000006615628 526344217 /nfs/dbraw/zinc/34/42/17/526344217.db2.gz CAKABZXBVHBXLM-YZSQISJMSA-N -1 3 390.914 5.987 40 30 GKEBHM [O-]c1ccc(Cc2ccccc2)cc1/C=N/c1ccc(Cc2ccncc2)cc1 ZINC000006548555 526344354 /nfs/dbraw/zinc/34/43/54/526344354.db2.gz FWXZVGRODOSSGL-TURZUDJPSA-N -1 3 378.475 5.719 40 30 GKEBHM O=C1c2cccc3c(/N=C/c4ccccc4[O-])ccc(c23)C(=O)N1c1ccccc1 ZINC000000821786 527126281 /nfs/dbraw/zinc/12/62/81/527126281.db2.gz PVWWZKKBFATGNX-CVKSISIWSA-N -1 3 392.414 5.097 40 30 GKEBHM O=C1c2cccc3cccc(c32)C(=O)N1c1ccc(/N=C/c2ccccc2[O-])cc1 ZINC000000821790 527127146 /nfs/dbraw/zinc/12/71/46/527127146.db2.gz GUYRXRJDAZSKHJ-CVKSISIWSA-N -1 3 392.414 5.097 40 30 GKEBHM C=CCc1cc(/C=N/[O-])cc(OCC)c1OCc1ccc(Cl)cc1Cl ZINC000409067091 527228674 /nfs/dbraw/zinc/22/86/74/527228674.db2.gz PCCIESBLOKXOQI-SSDVNMTOSA-N -1 3 380.271 5.508 40 30 GKEBHM O=C(C=C([O-])C=C1SC=C(c2ccccc2)S1)c1ccc([N+](=O)[O-])cc1 ZINC000101002687 527653329 /nfs/dbraw/zinc/65/33/29/527653329.db2.gz MIZRBTPZOZOIMW-ALAONZSNSA-N -1 3 383.450 5.383 40 30 GKEBHM CCCCCCCCS(=O)(=O)[N-]/N=C(\CCCC)c1cc(C)cc(C)c1O ZINC000100955155 528132459 /nfs/dbraw/zinc/13/24/59/528132459.db2.gz UXFWVOZAGPSACL-LSDHQDQOSA-N -1 3 396.597 5.183 40 30 GKEBHM CCOc1cc(C=C2CCCCC(C(=O)C(F)(F)F)=C2O)cc(Cl)c1[O-] ZINC000408562832 528197050 /nfs/dbraw/zinc/19/70/50/528197050.db2.gz DSXDRQONHGXAHD-SFXQBQATSA-N -1 3 390.785 5.345 40 30 GKEBHM CCOc1ccc(/C=N/c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1[O-] ZINC000408718318 528374465 /nfs/dbraw/zinc/37/44/65/528374465.db2.gz RRSRMZTYPFNJPT-BUVRLJJBSA-N -1 3 385.423 5.259 40 30 GKEBHM O=c1sc(-c2nc3ccccc3[n-]2)c(/N=C\c2ccccc2)n1-c1ccccc1 ZINC000104284207 570300802 /nfs/dbraw/zinc/30/08/02/570300802.db2.gz BEMABGSRTGXYOF-IWIPYMOSSA-N -1 3 396.475 5.193 40 30 GKEBHM Cc1sc([N-]C(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c(C#N)c1C ZINC000408629362 570349307 /nfs/dbraw/zinc/34/93/07/570349307.db2.gz YYCUHHBCQJEFQB-UHFFFAOYSA-N -1 3 391.279 6.056 40 30 GKEBHM N#Cc1c2c(sc1[N-]C(=O)c1ncoc1-c1ccc3ccccc3c1)CCCC2 ZINC000005002074 570393887 /nfs/dbraw/zinc/39/38/87/570393887.db2.gz GGOOPTGZHPCARO-UHFFFAOYSA-N -1 3 399.475 5.559 40 30 GKEBHM CC(=NOC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1[O-] ZINC000005612731 570449154 /nfs/dbraw/zinc/44/91/54/570449154.db2.gz KJEFAYUVUVRTDD-BRJLIKDPSA-N -1 3 388.345 5.537 40 30 GKEBHM [O-]c1ccc(Br)cc1/C=N/c1cccc(-c2nc3ccccc3o2)c1 ZINC000000728294 570478447 /nfs/dbraw/zinc/47/84/47/570478447.db2.gz QYSFDHSVIPZMBV-WSDLNYQXSA-N -1 3 393.240 5.714 40 30 GKEBHM Cc1ccc2oc(-c3cccc(/N=C/c4cc(Cl)ccc4[O-])c3C)nc2c1 ZINC000000793653 570481945 /nfs/dbraw/zinc/48/19/45/570481945.db2.gz FQERCGASXDKUCG-WYMPLXKRSA-N -1 3 376.843 6.221 40 30 GKEBHM Cc1cc(I)cc(/C=N/c2cccc3ccccc32)c1[O-] ZINC000006825847 570496255 /nfs/dbraw/zinc/49/62/55/570496255.db2.gz MSEKHYMENYNRMN-RGVLZGJSSA-N -1 3 387.220 5.209 40 30 GKEBHM [O-]c1ccccc1/C=N\N=C(\C=C\c1ccccc1Cl)c1ccc(F)cc1 ZINC000008637746 570535964 /nfs/dbraw/zinc/53/59/64/570535964.db2.gz PQAZVBGWMZXENT-MZHOQJIUSA-N -1 3 378.834 5.721 40 30 GKEBHM O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cc(Cl)ccc1[O-] ZINC000408771677 570681834 /nfs/dbraw/zinc/68/18/34/570681834.db2.gz AKBAPGZLQDCOJP-QPEQYQDCSA-N -1 3 399.686 5.244 40 30 GKEBHM CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2cc(Cl)ccc2[O-])cc1 ZINC000000711884 570709506 /nfs/dbraw/zinc/70/95/06/570709506.db2.gz IXFYPBYBSWZKKA-ZVHZXABRSA-N -1 3 390.874 5.177 40 30 GKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccc([O-])cc3)cc1)N2 ZINC000005394497 570732726 /nfs/dbraw/zinc/73/27/26/570732726.db2.gz XCVAGNAIAKKPKT-VNCGKFBJSA-N -1 3 380.491 6.278 40 30 GKEBHM [O-]/N=C\c1cc(Cl)c(OCc2ccc(F)cc2Cl)c(Br)c1 ZINC000226339601 570791874 /nfs/dbraw/zinc/79/18/74/570791874.db2.gz IBEMBJBZZCMRQZ-SWNXQHNESA-N -1 3 393.039 5.282 40 30 GKEBHM COc1ccc2c(c1)OCc1sc(/N=C/c3c([O-])ccc4ccccc43)nc1-2 ZINC000408722497 231105347 /nfs/dbraw/zinc/10/53/47/231105347.db2.gz JNIYXKPODDFEHG-FOKLQQMPSA-N -1 3 388.448 5.321 40 30 GKEBHM [O-]c1ccc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)c(O)c1 ZINC000408979660 231141050 /nfs/dbraw/zinc/14/10/50/231141050.db2.gz ROFZQBIQZBYWGH-YDZHTSKRSA-N -1 3 378.497 6.020 40 30 GKEBHM [O-]c1cc(O)ccc1/C=N/c1nc(-c2ccc(C3CCCCC3)cc2)cs1 ZINC000408979660 231141052 /nfs/dbraw/zinc/14/10/52/231141052.db2.gz ROFZQBIQZBYWGH-YDZHTSKRSA-N -1 3 378.497 6.020 40 30 GKEBHM O=[N+]([O-])c1cc(/C=N\c2ccc([O-])cc2)ccc1Sc1ccc(Cl)cc1 ZINC000409116674 231165037 /nfs/dbraw/zinc/16/50/37/231165037.db2.gz JWOCHGCRJGZXLO-MTJSOVHGSA-N -1 3 384.844 5.856 40 30 GKEBHM O=[N+]([O-])c1ccc(/N=C\c2cc(C34CC5CC(CC(C5)C3)C4)ccc2[O-])cc1 ZINC000409081605 231155965 /nfs/dbraw/zinc/15/59/65/231155965.db2.gz QKGYKWFJBUHYJK-OYKKKHCWSA-N -1 3 376.456 5.519 40 30 GKEBHM COc1ccc(Br)c(/C=N\c2ccc(Nc3ccccc3)cc2)c1[O-] ZINC000016215712 204591921 /nfs/dbraw/zinc/59/19/21/204591921.db2.gz LXKHRQKSOJVHLO-XKZIYDEJSA-N -1 3 397.272 5.658 40 30 GKEBHM N#Cc1c([N-]C(=O)c2ccco2)oc(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000019894521 207167743 /nfs/dbraw/zinc/16/77/43/207167743.db2.gz QSYXBMPEVQFEQU-UHFFFAOYSA-N -1 3 388.810 5.984 40 30 GKEBHM COc1ccc(Br)c(/C=N/c2cc(-c3ccccc3)ccc2[O-])c1O ZINC000100933687 208382556 /nfs/dbraw/zinc/38/25/56/208382556.db2.gz KGCKSSIEWITCDJ-WSDLNYQXSA-N -1 3 398.256 5.287 40 30 GKEBHM COc1ccc(Br)c(/C=N\c2cc(-c3ccccc3)ccc2[O-])c1O ZINC000016215703 221359559 /nfs/dbraw/zinc/35/95/59/221359559.db2.gz KGCKSSIEWITCDJ-UUYOSTAYSA-N -1 3 398.256 5.287 40 30 GKEBHM C/C(=N\[N-]c1nc(-c2cc(C)ccc2C)cs1)c1cc2ccccc2oc1=O ZINC000004957166 518464731 /nfs/dbraw/zinc/46/47/31/518464731.db2.gz OTNJTWXVHOWSBJ-BUVRLJJBSA-N -1 3 389.480 5.369 40 30 GKEBHM C=CCc1cccc(/C=N/c2ccc(Cl)cc2C(=O)c2ccccc2)c1[O-] ZINC000102939089 519140905 /nfs/dbraw/zinc/14/09/05/519140905.db2.gz JRUNYVAFHOFNMU-MFKUBSTISA-N -1 3 375.855 5.756 40 30 GKEBHM CCCCCCCCCCc1c(C)nc(Nc2ccc(Cl)cc2)[n-]c1=O ZINC000102241515 520025651 /nfs/dbraw/zinc/02/56/51/520025651.db2.gz NMVQDFYLTGBUCB-UHFFFAOYSA-N -1 3 375.944 6.159 40 30 GKEBHM CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C(CC)=N/[O-])cc2)cc1 ZINC000059663654 520044271 /nfs/dbraw/zinc/04/42/71/520044271.db2.gz ZXNZYRFDYPMUPB-WJTDDFOZSA-N -1 3 397.515 6.233 40 30 GKEBHM CCOC(=O)c1c(C)c(C(C)=O)sc1N=Cc1c([O-])ccc2ccccc21 ZINC000013126029 521387498 /nfs/dbraw/zinc/38/74/98/521387498.db2.gz SXYIZYLIGDAJOC-SSDVNMTOSA-N -1 3 381.453 5.045 40 30 GKEBHM COc1ccc(/C=N/c2nc(-c3ccccc3)c(-c3ccccc3)s2)c([O-])c1 ZINC000019894552 523454622 /nfs/dbraw/zinc/45/46/22/523454622.db2.gz JORHOOBWCJNPMS-BUVRLJJBSA-N -1 3 386.476 5.942 40 30 GKEBHM [O-]c1c(/C=N/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2ccccc12 ZINC000032101615 526322182 /nfs/dbraw/zinc/32/21/82/526322182.db2.gz BRGARIVRCKWJIS-NSKAYECMSA-N -1 3 383.291 6.334 40 30 GKEBHM [O-]c1ccccc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 ZINC000032114873 526370326 /nfs/dbraw/zinc/37/03/26/526370326.db2.gz ANFBFZPDECMMTA-YSURURNPSA-N -1 3 384.769 5.883 40 30 GKEBHM Cc1oc2ccc([O-])cc2c1C(=O)/C=C/c1ccc(-c2ccccc2Cl)o1 ZINC000005546268 526782341 /nfs/dbraw/zinc/78/23/41/526782341.db2.gz CHDHQRQKYWGUAV-VQHVLOKHSA-N -1 3 378.811 6.256 40 30 GKEBHM C=CCc1cc(-c2nc(=O)c3c4c(sc3[nH]2)CCCCC4)cc(OCC)c1[O-] ZINC000409000771 527228360 /nfs/dbraw/zinc/22/83/60/527228360.db2.gz XUVFWLRYVFYMFH-UHFFFAOYSA-N -1 3 396.512 5.166 40 30 GKEBHM [O-]/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000103836609 527588763 /nfs/dbraw/zinc/58/87/63/527588763.db2.gz OMZSQVCIIMLERE-CNHKJKLMSA-N -1 3 375.049 5.143 40 30 GKEBHM CCCCCCCCCCCCC/C(=N\[O-])c1ccc(OCCCC)cc1O ZINC000100930280 528123100 /nfs/dbraw/zinc/12/31/00/528123100.db2.gz ODGKWBAHAXRRNP-WJTDDFOZSA-N -1 3 391.596 7.451 40 30 GKEBHM CCCCCCCCCCCCCCS(=O)(=O)[N-]c1ccccc1OC ZINC000100922110 528123291 /nfs/dbraw/zinc/12/32/91/528123291.db2.gz NIWQFQIJKRDGCW-UHFFFAOYSA-N -1 3 383.598 6.138 40 30 GKEBHM CCCCCCCCCCCCCCSCc1ccc([O-])c2ncccc12 ZINC000100935870 528124119 /nfs/dbraw/zinc/12/41/19/528124119.db2.gz TVQXRYAJMBDSKF-UHFFFAOYSA-N -1 3 387.633 7.875 40 30 GKEBHM CCN1C(=O)/C(=C\c2cc(Cl)ccc2[O-])S/C1=N\c1c(C)cccc1C ZINC000408912310 528944337 /nfs/dbraw/zinc/94/43/37/528944337.db2.gz PSEOTEQOOANCQI-SLHJDRLVSA-N -1 3 386.904 5.286 40 30 GKEBHM CCCc1ccc(CN2CCC[C@H]2c2csc([N-]c3cc(C#N)ccn3)n2)o1 ZINC000585295273 570275273 /nfs/dbraw/zinc/27/52/73/570275273.db2.gz SJRCHNKCNFTRJB-IBGZPJMESA-N -1 3 393.516 5.036 40 30 GKEBHM CCCCCCCCCCCCCCCCc1c(C(=O)OC)nc(N)[n-]c1=O ZINC000104274650 570300623 /nfs/dbraw/zinc/30/06/23/570300623.db2.gz LDSUYMPYWJKXSP-UHFFFAOYSA-N -1 3 393.572 5.575 40 30 GKEBHM CCCCCCCCCCCCNC(=S)N/N=C\c1cc(Cl)ccc1[O-] ZINC000104373364 570302161 /nfs/dbraw/zinc/30/21/61/570302161.db2.gz AHKMBBXJICQCGO-KQWNVCNZSA-N -1 3 398.016 5.765 40 30 GKEBHM CCOc1c(Br)cc(Br)cc1/C=N/c1ccc([O-])cc1 ZINC000005335962 570434326 /nfs/dbraw/zinc/43/43/26/570434326.db2.gz LKVQGTYPZZVVRM-GIJQJNRQSA-N -1 3 399.082 5.067 40 30 GKEBHM O=c1c(C=N[N-]c2nc3c(cccc3Cl)s2)coc2ccc(Cl)cc12 ZINC000005582553 570447787 /nfs/dbraw/zinc/44/77/87/570447787.db2.gz VPDLWYYEXRVSNG-SCDVKCJHSA-N -1 3 390.251 5.156 40 30 GKEBHM COc1cc(Cl)cc(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c1[O-] ZINC000000797375 570482199 /nfs/dbraw/zinc/48/21/99/570482199.db2.gz QHKYLLWUNRYLEK-YDZHTSKRSA-N -1 3 380.831 5.057 40 30 GKEBHM Cc1cccc(-c2nc3cc(/N=C/c4c([O-])ccc5ccccc54)ccc3o2)c1 ZINC000000864771 570500344 /nfs/dbraw/zinc/50/03/44/570500344.db2.gz WOFGQIDSJCPNTH-CVKSISIWSA-N -1 3 378.431 6.413 40 30 GKEBHM O=C(/C(=N\N=C\c1c([O-])ccc2ccccc21)c1ccccc1)c1ccccc1 ZINC000001727223 570585291 /nfs/dbraw/zinc/58/52/91/570585291.db2.gz HDARXOBQELQFES-WTNXXJEQSA-N -1 3 378.431 5.252 40 30 GKEBHM C=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1cccc([O-])c1 ZINC000006982322 570676948 /nfs/dbraw/zinc/67/69/48/570676948.db2.gz QEEINGJDHFMOSF-UZYVYHOESA-N -1 3 377.296 5.647 40 30 GKEBHM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000006263831 570740432 /nfs/dbraw/zinc/74/04/32/570740432.db2.gz LIKFGUVERAKXOW-KEBDBYFISA-N -1 3 395.684 5.297 40 30 GKEBHM [O-]c1ccc(Cc2ccccc2Cl)cc1/C=N/C12CC3CC(CC(C3)C1)C2 ZINC000006528713 570746665 /nfs/dbraw/zinc/74/66/65/570746665.db2.gz VBMWXYCLKPJJDP-CVKSISIWSA-N -1 3 379.931 6.024 40 30 GKEBHM [O-]c1ccc(/C=N\c2cccc(Cl)c2Cl)cc1I ZINC000408903982 231127404 /nfs/dbraw/zinc/12/74/04/231127404.db2.gz BZMVIFHGIPTLOP-IDUWFGFVSA-N -1 3 392.023 5.054 40 30 GKEBHM O=C(Nc1ccccc1)c1c(/N=C/c2ccc([O-])cc2O)sc2c1CCCC2 ZINC000408915702 231130270 /nfs/dbraw/zinc/13/02/70/231130270.db2.gz QPRAVHYKEJBGOU-YDZHTSKRSA-N -1 3 392.480 5.041 40 30 GKEBHM O=C(Nc1ccccc1)c1c(/N=C/c2ccc(O)cc2[O-])sc2c1CCCC2 ZINC000408915702 231130273 /nfs/dbraw/zinc/13/02/73/231130273.db2.gz QPRAVHYKEJBGOU-YDZHTSKRSA-N -1 3 392.480 5.041 40 30 GKEBHM Cc1ccc(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2[O-])c([N+](=O)[O-])c1 ZINC000409083136 231155902 /nfs/dbraw/zinc/15/59/02/231155902.db2.gz UWKDCPPNGNNFJL-AFUMVMLFSA-N -1 3 390.483 5.827 40 30 GKEBHM CCOc1cc(Br)cc(/C=N/c2cc(C(C)(C)C)ccc2[O-])c1O ZINC000001228521 212231524 /nfs/dbraw/zinc/23/15/24/212231524.db2.gz HZGCXUDUDIIWLS-SRZZPIQSSA-N -1 3 392.293 5.307 40 30 GKEBHM CCCCCCCSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1 ZINC000001573737 206385793 /nfs/dbraw/zinc/38/57/93/206385793.db2.gz HNAXJCKXMHRJEX-PXLXIMEGSA-N -1 3 384.570 6.815 40 30 GKEBHM COc1ccc(-c2nc(/N=C/c3ccccc3[O-])sc2-c2ccccc2)cc1 ZINC000408723418 533190120 /nfs/dbraw/zinc/19/01/20/533190120.db2.gz UGMHVYDCDSSSFJ-BUVRLJJBSA-N -1 3 386.476 5.942 40 30 GKEBHM COc1ccc(Br)c(/C=N/c2ccc(Nc3ccccc3)cc2)c1[O-] ZINC000100933755 222465430 /nfs/dbraw/zinc/46/54/30/222465430.db2.gz LXKHRQKSOJVHLO-LPYMAVHISA-N -1 3 397.272 5.658 40 30 GKEBHM Cc1ccc(/N=C2\S/C(=C/c3cc(Cl)ccc3[O-])C(=O)N2C(C)C)cc1 ZINC000408913595 534251980 /nfs/dbraw/zinc/25/19/80/534251980.db2.gz NBBIAKJJDAYWPK-AUCMGLCLSA-N -1 3 386.904 5.366 40 30 GKEBHM C/C(=N\[N-]c1nc(-c2ccc(C)cc2C)cs1)c1cc2ccccc2oc1=O ZINC000004957179 518467293 /nfs/dbraw/zinc/46/72/93/518467293.db2.gz ZGEGWWROZRMOKM-BUVRLJJBSA-N -1 3 389.480 5.369 40 30 GKEBHM CC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2[O-])c1 ZINC000001499394 519735825 /nfs/dbraw/zinc/73/58/25/519735825.db2.gz OYASDBHHXBCGOC-ZVHZXABRSA-N -1 3 378.859 5.345 40 30 GKEBHM CCOc1cc(Br)cc(/C=N/c2cc([C@@H](C)CC)ccc2[O-])c1O ZINC000003043438 520651156 /nfs/dbraw/zinc/65/11/56/520651156.db2.gz IPFQSIDEBRAFEA-OVMKCGGTSA-N -1 3 392.293 5.523 40 30 GKEBHM CCOc1cc(Cl)cc(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1[O-] ZINC000006693802 520734376 /nfs/dbraw/zinc/73/43/76/520734376.db2.gz CYJDJTOHKXONQB-ZMOGYAJESA-N -1 3 391.858 5.738 40 30 GKEBHM CCOc1ccc(/C=N\c2ccc3c(c2)c2nc4ccccc4nc2n3C)c([O-])c1 ZINC000100736726 520857259 /nfs/dbraw/zinc/85/72/59/520857259.db2.gz JSIKZZWEDLGQBB-QFEZKATASA-N -1 3 396.450 5.130 40 30 GKEBHM COc1ccc(/C=C/C(=O)c2sc([N-]c3ccc([N+](=O)[O-])cc3)nc2C)cc1 ZINC000005552246 523406033 /nfs/dbraw/zinc/40/60/33/523406033.db2.gz OHGLCSVSLZEULT-LFYBBSHMSA-N -1 3 395.440 5.008 40 30 GKEBHM Cc1ccc(Sc2oc(/C=N\c3ccccc3[O-])cc2Br)cc1 ZINC000101751497 525676301 /nfs/dbraw/zinc/67/63/01/525676301.db2.gz NJCDQSBLTRMBDD-JAIQZWGSSA-N -1 3 388.286 5.958 40 30 GKEBHM [O-]c1c(/C=N\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2ccccc12 ZINC000100248464 526323014 /nfs/dbraw/zinc/32/30/14/526323014.db2.gz BRGARIVRCKWJIS-KALUYTGESA-N -1 3 383.291 6.334 40 30 GKEBHM [O-]c1ccc2ccccc2c1/C=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000100248255 526354042 /nfs/dbraw/zinc/35/40/42/526354042.db2.gz KHMPVSJWZMEKST-KALUYTGESA-N -1 3 383.291 6.334 40 30 GKEBHM [O-]c1ccccc1/C=N/c1ccc2nc(SCc3ccccc3)sc2c1 ZINC000017125656 526369430 /nfs/dbraw/zinc/36/94/30/526369430.db2.gz ODJHYWOPWSOUPI-LPYMAVHISA-N -1 3 376.506 6.045 40 30 GKEBHM [O-]c1ccccc1/C=N/c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1 ZINC000017355096 526369860 /nfs/dbraw/zinc/36/98/60/526369860.db2.gz BGITVMSRNRNFGO-TURZUDJPSA-N -1 3 392.502 6.350 40 30 GKEBHM [O-]c1ccccc1/C=N\N=C(/C=C/c1ccccc1Cl)c1ccc(F)cc1 ZINC000005048295 526370225 /nfs/dbraw/zinc/37/02/25/526370225.db2.gz PQAZVBGWMZXENT-HCFJAPRYSA-N -1 3 378.834 5.721 40 30 GKEBHM CC(C)(C)c1ccc(/N=C\c2ccc([O-])c(I)c2)cc1 ZINC000408904276 526761077 /nfs/dbraw/zinc/76/10/77/526761077.db2.gz HJZDECDIGBBQIC-ODLFYWEKSA-N -1 3 379.241 5.045 40 30 GKEBHM C=CCc1cc(-c2nc(=O)c3c4c(sc3[nH]2)CCCCCC4)cc(OC)c1[O-] ZINC000408998062 527227559 /nfs/dbraw/zinc/22/75/59/527227559.db2.gz JVVYVENNKCLUBS-UHFFFAOYSA-N -1 3 396.512 5.166 40 30 GKEBHM O=C(Nc1ccccc1)c1c(/N=C\c2ccccc2[O-])sc2c1CCCC2 ZINC000100222723 527398839 /nfs/dbraw/zinc/39/88/39/527398839.db2.gz YHOMPCJATDZAAX-UCQKPKSFSA-N -1 3 376.481 5.335 40 30 GKEBHM CCN1C(=O)/C(=C\c2cc(Cl)ccc2[O-])S/C1=N\c1cc(C)ccc1C ZINC000408912866 528944602 /nfs/dbraw/zinc/94/46/02/528944602.db2.gz RTCUMUPMNVRHLQ-AUCMGLCLSA-N -1 3 386.904 5.286 40 30 GKEBHM N#Cc1c([N-]C(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCCC2 ZINC000000815187 570355798 /nfs/dbraw/zinc/35/57/98/570355798.db2.gz SROXLDKWCFVHSE-UHFFFAOYSA-N -1 3 383.860 5.059 40 30 GKEBHM CC(=NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1[O-] ZINC000005612726 570448960 /nfs/dbraw/zinc/44/89/60/570448960.db2.gz UAZZFXBKSITJTD-FOKLQQMPSA-N -1 3 389.238 5.825 40 30 GKEBHM COc1ccc(OC)c(/N=C/c2cc(Cc3ccccc3Cl)ccc2[O-])c1 ZINC000006793377 570493321 /nfs/dbraw/zinc/49/33/21/570493321.db2.gz BWJWUWUEXJXORD-ZVHZXABRSA-N -1 3 381.859 5.404 40 30 GKEBHM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1c([O-])ccc2ccccc21 ZINC000001100270 570714594 /nfs/dbraw/zinc/71/45/94/570714594.db2.gz NGEJKUIPURQYIL-YDZHTSKRSA-N -1 3 386.411 5.007 40 30 GKEBHM CCCc1ccc(CN2CCC[C@@H]2c2csc([N-]c3cc(C#N)ccn3)n2)o1 ZINC000585295274 570718717 /nfs/dbraw/zinc/71/87/17/570718717.db2.gz SJRCHNKCNFTRJB-LJQANCHMSA-N -1 3 393.516 5.036 40 30 GKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc([O-])cc3)cc1)N2 ZINC000005394496 570732479 /nfs/dbraw/zinc/73/24/79/570732479.db2.gz XCVAGNAIAKKPKT-WVCIYJCBSA-N -1 3 380.491 6.278 40 30 GKEBHM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cl)cc(OC)c2[O-])c1 ZINC000006263825 570740398 /nfs/dbraw/zinc/74/03/98/570740398.db2.gz RAMQDQZSBCYFMU-UFFVCSGVSA-N -1 3 381.259 5.197 40 30 GKEBHM O=c1sc(-c2nc3ccccc3[n-]2)c(/N=C/c2ccccc2)n1-c1ccccc1 ZINC000013220282 570750724 /nfs/dbraw/zinc/75/07/24/570750724.db2.gz BEMABGSRTGXYOF-BUVRLJJBSA-N -1 3 396.475 5.193 40 30 GKEBHM O=C(Nc1ccc(/N=C\c2cc(Cl)ccc2[O-])cc1)c1cccc(Cl)c1 ZINC000016398813 570923902 /nfs/dbraw/zinc/92/39/02/570923902.db2.gz CNJOJMGLYPAJFZ-FMCGGJTJSA-N -1 3 385.250 5.702 40 30 GKEBHM COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccc([O-])cc2)cc1OC ZINC000003243208 570955770 /nfs/dbraw/zinc/95/57/70/570955770.db2.gz QOZMVUUGCIBWSV-MFKUBSTISA-N -1 3 399.450 5.013 40 30 GKEBHM O=C(Nc1ccccc1)c1c(/N=C\c2cccc([O-])c2)sc2c1CCCC2 ZINC000408851936 231121473 /nfs/dbraw/zinc/12/14/73/231121473.db2.gz BWDSTFFOMRZOPH-UCQKPKSFSA-N -1 3 376.481 5.335 40 30 GKEBHM COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(OC)c1[O-] ZINC000409083098 231156313 /nfs/dbraw/zinc/15/63/13/231156313.db2.gz UQCZCEBJEVLXPA-REMUQMNCSA-N -1 3 398.528 5.244 40 30 GKEBHM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1c([O-])ccc2ccccc21 ZINC000409275976 231188562 /nfs/dbraw/zinc/18/85/62/231188562.db2.gz NMJVXPYQTMEELI-UHFFFAOYSA-N -1 3 397.478 5.185 40 30 GKEBHM CC(C)(C)c1cc(-c2csc(=NN=Cc3ccco3)[n-]2)cc(C(C)(C)C)c1O ZINC000006693018 204191120 /nfs/dbraw/zinc/19/11/20/204191120.db2.gz OQCDQEYPAYIKFU-FSJBWODESA-N -1 3 397.544 5.572 40 30 GKEBHM CCOc1cc(Cl)cc(/C=N/c2cccc(-c3nc4ncccc4o3)c2)c1[O-] ZINC000006710477 204193312 /nfs/dbraw/zinc/19/33/12/204193312.db2.gz DKPXMCQHCPASSE-WYMPLXKRSA-N -1 3 393.830 5.398 40 30 GKEBHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000001438432 206381233 /nfs/dbraw/zinc/38/12/33/206381233.db2.gz JLXLNEWDOQBMDW-OAQYLSRUSA-N -1 3 387.435 5.186 40 30 GKEBHM CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000001438432 206381237 /nfs/dbraw/zinc/38/12/37/206381237.db2.gz JLXLNEWDOQBMDW-OAQYLSRUSA-N -1 3 387.435 5.186 40 30 GKEBHM Cc1cc2nc(-c3cccc(/N=C/c4cc(Cl)ccc4[O-])c3)oc2c(C)c1 ZINC000100933753 211393943 /nfs/dbraw/zinc/39/39/43/211393943.db2.gz KCXYEAYODRRRCK-WYMPLXKRSA-N -1 3 376.843 6.221 40 30 GKEBHM COc1ccc(Br)c(/C=N/c2ccc(Cl)c(Cl)c2)c1[O-] ZINC000100933689 208384077 /nfs/dbraw/zinc/38/40/77/208384077.db2.gz WAFKVCFFZNYXAQ-CNHKJKLMSA-N -1 3 375.049 5.221 40 30 GKEBHM [O-]c1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000013119047 221262176 /nfs/dbraw/zinc/26/21/76/221262176.db2.gz LKJHMFSAGKKMNI-VULFUBBASA-N -1 3 384.401 5.915 40 30 GKEBHM O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1c([O-])ccc2ccccc21 ZINC000018996437 221393635 /nfs/dbraw/zinc/39/36/35/221393635.db2.gz BYVFOSNQBIBSGD-WQRHYEAKSA-N -1 3 380.856 5.090 40 30 GKEBHM CC(C)(C)c1cc2oc3c(c2c(/C=N/CCCn2ccnc2)c1[O-])CCCC3 ZINC000005613738 519007866 /nfs/dbraw/zinc/00/78/66/519007866.db2.gz FAYLLGFCLLZDHO-ZVHZXABRSA-N -1 3 379.504 5.020 40 30 GKEBHM CCCCCCCCCCCc1c([O-])c2[nH]c3ccccc3sc=2c(=O)c1=O ZINC000100392834 520018053 /nfs/dbraw/zinc/01/80/53/520018053.db2.gz JEKFSIONWFAFNT-UHFFFAOYSA-N -1 3 399.556 5.453 40 30 biogenic,in-vitro GKEBHM CCCCCCCCCCCc1c([O-])c(=O)c2sc3ccccc3[nH]c=2c1=O ZINC000100392834 520018064 /nfs/dbraw/zinc/01/80/64/520018064.db2.gz JEKFSIONWFAFNT-UHFFFAOYSA-N -1 3 399.556 5.453 40 30 biogenic,in-vitro GKEBHM CCCCCCCCCCc1noc2c1/C(=N\[O-])C[C@H](C[C@H](C)SCC)C2 ZINC000103007874 520027406 /nfs/dbraw/zinc/02/74/06/520027406.db2.gz KJKOMIKRFOOAEA-WCJNNELISA-N -1 3 394.625 6.630 40 30 GKEBHM CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=N/[O-])cc2)cc1 ZINC000059663661 520042676 /nfs/dbraw/zinc/04/26/76/520042676.db2.gz FAMKDYMGLREJOA-HKOYGPOVSA-N -1 3 383.488 5.843 40 30 GKEBHM CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1[O-] ZINC000019999795 520259007 /nfs/dbraw/zinc/25/90/07/520259007.db2.gz FUOZLSXEPQEUAQ-UHFFFAOYSA-N -1 3 399.918 5.019 40 30 GKEBHM Cc1ccc(NC(=O)c2c(/N=C/c3ccc([O-])cc3)sc3c2CCCC3)cc1 ZINC000100386169 525228311 /nfs/dbraw/zinc/22/83/11/525228311.db2.gz XPCWRZBZHKMQEM-ZVHZXABRSA-N -1 3 390.508 5.644 40 30 GKEBHM Cc1cc2nc(-c3cccc(/N=C\c4cc(Cl)ccc4[O-])c3)oc2c(C)c1 ZINC000016268783 525669155 /nfs/dbraw/zinc/66/91/55/525669155.db2.gz KCXYEAYODRRRCK-MSXFZWOLSA-N -1 3 376.843 6.221 40 30 GKEBHM O=c1cc(C=Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)[nH]c(=S)[n-]1 ZINC000016932453 526333566 /nfs/dbraw/zinc/33/35/66/526333566.db2.gz RADZMNAAQKLIKB-SRZZPIQSSA-N -1 3 390.493 5.386 40 30 GKEBHM [O-]c1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032101491 526355382 /nfs/dbraw/zinc/35/53/82/526355382.db2.gz KHMPVSJWZMEKST-NSKAYECMSA-N -1 3 383.291 6.334 40 30 GKEBHM [O-]c1ccccc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 ZINC000100501269 526369638 /nfs/dbraw/zinc/36/96/38/526369638.db2.gz JHXXJFKAQKMUQJ-FOKLQQMPSA-N -1 3 383.234 6.258 40 30 GKEBHM [O-]c1ccccc1/N=C/c1ccc(OCc2cccc(Br)c2)cc1 ZINC000004460303 526370509 /nfs/dbraw/zinc/37/05/09/526370509.db2.gz QECPEJARSDWIHI-LPYMAVHISA-N -1 3 382.257 5.484 40 30 GKEBHM O=C(Oc1ccc(/C=N/c2ccc([O-])cc2)cc1)c1ccc(Cl)cc1Cl ZINC000028627887 526438494 /nfs/dbraw/zinc/43/84/94/526438494.db2.gz RRALWSJSTPBIJC-FSJBWODESA-N -1 3 386.234 5.669 40 30 GKEBHM O=C(Oc1ccco1)c1ccc(/C=N/c2cc(-c3ccccc3)ccc2[O-])cc1 ZINC000003033539 526448744 /nfs/dbraw/zinc/44/87/44/526448744.db2.gz WEGQIRGZJJCLPQ-PCLIKHOPSA-N -1 3 383.403 5.622 40 30 GKEBHM O=C(/C(=N/N=C\c1c([O-])ccc2ccccc21)c1ccccc1)c1ccccc1 ZINC000016955375 527590804 /nfs/dbraw/zinc/59/08/04/527590804.db2.gz HDARXOBQELQFES-YWSZXEFUSA-N -1 3 378.431 5.252 40 30 GKEBHM O=C(/C(=N/N=C/c1c([O-])ccc2ccccc21)c1ccccc1)c1ccccc1 ZINC000012586205 527591321 /nfs/dbraw/zinc/59/13/21/527591321.db2.gz HDARXOBQELQFES-DOQHAGSGSA-N -1 3 378.431 5.252 40 30 GKEBHM CCCN1C(=O)/C(=C\c2cc(Cl)ccc2[O-])S/C1=N\c1ccc(C)cc1 ZINC000408916104 528163713 /nfs/dbraw/zinc/16/37/13/528163713.db2.gz UUKJXMKVZDHSHX-FTIPTLOASA-N -1 3 386.904 5.368 40 30 GKEBHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000001438431 570263174 /nfs/dbraw/zinc/26/31/74/570263174.db2.gz JLXLNEWDOQBMDW-NRFANRHFSA-N -1 3 387.435 5.186 40 30 GKEBHM CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000001438431 570263176 /nfs/dbraw/zinc/26/31/76/570263176.db2.gz JLXLNEWDOQBMDW-NRFANRHFSA-N -1 3 387.435 5.186 40 30 GKEBHM O=[N+]([O-])c1ccc(-c2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)cc1 ZINC000101057680 570280727 /nfs/dbraw/zinc/28/07/27/570280727.db2.gz JCUXFFHIALBGGI-CIAFOILYSA-N -1 3 397.228 5.481 40 30 GKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccccc3[O-])cc1)N2 ZINC000001458578 570296977 /nfs/dbraw/zinc/29/69/77/570296977.db2.gz QNKUYWSGQXXETI-GVLPBYANSA-N -1 3 380.491 6.278 40 30 GKEBHM Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccc([O-])cc3)cc1)N2 ZINC000001460918 570296984 /nfs/dbraw/zinc/29/69/84/570296984.db2.gz XCVAGNAIAKKPKT-DIFDQGGFSA-N -1 3 380.491 6.278 40 30 GKEBHM CCCCCCCCCCCCCCCCCC(=O)C=C([O-])C(F)(F)F ZINC000104214546 570299485 /nfs/dbraw/zinc/29/94/85/570299485.db2.gz ZTJSIHRVPMUYDO-UHFFFAOYSA-N -1 3 378.519 7.339 40 30 GKEBHM CCCCCCCCCCCCCCCCCC([O-])=CC(=O)C(F)(F)F ZINC000104214546 570299487 /nfs/dbraw/zinc/29/94/87/570299487.db2.gz ZTJSIHRVPMUYDO-UHFFFAOYSA-N -1 3 378.519 7.339 40 30 GKEBHM CCCCCCCCCCCCNC(=S)N/N=C/c1cc(Cl)ccc1[O-] ZINC000104373368 570302178 /nfs/dbraw/zinc/30/21/78/570302178.db2.gz AHKMBBXJICQCGO-XQNSMLJCSA-N -1 3 398.016 5.765 40 30 GKEBHM CCCCCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000408628950 570348601 /nfs/dbraw/zinc/34/86/01/570348601.db2.gz YOYOACPFNDBKHM-CYBMUJFWSA-N -1 3 391.606 5.164 40 30 GKEBHM N#Cc1c([N-]C(=O)c2cc(-c3ccc(Cl)cc3)on2)sc2c1CCCC2 ZINC000004880551 570354408 /nfs/dbraw/zinc/35/44/08/570354408.db2.gz UIZSHRHHUKBKDD-UHFFFAOYSA-N -1 3 383.860 5.059 40 30 GKEBHM [O-]c1ccccc1/C=N/c1ccc2oc(-c3ccc(Br)cc3)nc2c1 ZINC000000847929 570493891 /nfs/dbraw/zinc/49/38/91/570493891.db2.gz QZMSVOGYADFPNZ-WSDLNYQXSA-N -1 3 393.240 5.714 40 30 GKEBHM [O-]c1ccc2ccccc2c1/C=N/c1ccc(Cl)c(-c2nc3ncccc3o2)c1 ZINC000006829875 570496262 /nfs/dbraw/zinc/49/62/62/570496262.db2.gz HKEMVXQZRVJWMA-LGJNPRDNSA-N -1 3 399.837 6.153 40 30 GKEBHM Cc1cc2nc(-c3ccc(/N=C/c4cc(Cl)ccc4[O-])cc3)oc2c(C)c1 ZINC000000864721 570500159 /nfs/dbraw/zinc/50/01/59/570500159.db2.gz DLWRMALMYZYIRC-WYMPLXKRSA-N -1 3 376.843 6.221 40 30 GKEBHM Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1/N=C/c1cc(Cl)ccc1[O-] ZINC000036625096 570566101 /nfs/dbraw/zinc/56/61/01/570566101.db2.gz PYSIIGCTAGHLRI-VULFUBBASA-N -1 3 379.931 6.572 40 30 GKEBHM C=CCc1cc(/C=N/c2ccc(Br)c(Cl)c2)cc(OCC)c1[O-] ZINC000059249442 570652497 /nfs/dbraw/zinc/65/24/97/570652497.db2.gz BYNIKLQXFDJCNA-SRZZPIQSSA-N -1 3 394.696 5.686 40 30 GKEBHM C=CCc1cc(/C=N/c2ccc(C(=O)OCCCC)cc2)cc(OCC)c1[O-] ZINC000059249953 570652998 /nfs/dbraw/zinc/65/29/98/570652998.db2.gz MLTZMPBNUANKMC-LFVJCYFKSA-N -1 3 381.472 5.227 40 30 GKEBHM Cc1ccccc1C(=O)Nc1cccc(/N=C/c2c([O-])ccc3ccccc32)c1 ZINC000003139198 570707489 /nfs/dbraw/zinc/70/74/89/570707489.db2.gz AMKUXEBFBGSPTQ-WGOQTCKBSA-N -1 3 380.447 5.857 40 30 GKEBHM N#Cc1c(/N=C/c2ccc(O)c([O-])c2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003239281 570724187 /nfs/dbraw/zinc/72/41/87/570724187.db2.gz JYRVTXRTAORPRL-CVKSISIWSA-N -1 3 380.403 5.647 40 30 GKEBHM N#Cc1c(/N=C/c2ccc([O-])c(O)c2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003239281 570724190 /nfs/dbraw/zinc/72/41/90/570724190.db2.gz JYRVTXRTAORPRL-CVKSISIWSA-N -1 3 380.403 5.647 40 30 GKEBHM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cl)cc(OCC)c2[O-])c1 ZINC000006263827 570740365 /nfs/dbraw/zinc/74/03/65/570740365.db2.gz UYNHQGHDGUIWTA-SSDVNMTOSA-N -1 3 395.286 5.587 40 30 GKEBHM [O-]c1ccccc1/C=N\N=C(/C=C\c1ccccc1Cl)c1ccc(F)cc1 ZINC000016922735 570935345 /nfs/dbraw/zinc/93/53/45/570935345.db2.gz PQAZVBGWMZXENT-YTUFDKHASA-N -1 3 378.834 5.721 40 30 GKEBHM Cc1sc([N-]C(=S)NC(=O)c2cccc3c(Cl)cccc23)c(C#N)c1C ZINC000408628640 231088677 /nfs/dbraw/zinc/08/86/77/231088677.db2.gz VTYLQEPVQKUXTL-UHFFFAOYSA-N -1 3 399.928 5.170 40 30 GKEBHM [O-]c1ccc(/C=N\c2ccc(Cl)cc2Cl)cc1I ZINC000408966303 231137361 /nfs/dbraw/zinc/13/73/61/231137361.db2.gz ZKSKGGYETCZKAC-IDUWFGFVSA-N -1 3 392.023 5.054 40 30 GKEBHM Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(C23CC4CC(CC(C4)C2)C3)ccc1[O-] ZINC000409083573 231156392 /nfs/dbraw/zinc/15/63/92/231156392.db2.gz SXMFPQNDQMXRAB-AFUMVMLFSA-N -1 3 390.483 5.827 40 30 GKEBHM O=[N+]([O-])c1ccc(NN=Cc2cc(C34CC5CC(CC(C5)C3)C4)ccc2[O-])cc1 ZINC000409092620 231157814 /nfs/dbraw/zinc/15/78/14/231157814.db2.gz XKAVMWHRUGOBLJ-OYKKKHCWSA-N -1 3 391.471 5.214 40 30 GKEBHM O=C(C1=C([O-])C(=Cc2cccc(Br)c2)CCCC1)C(F)(F)F ZINC000409357112 231194871 /nfs/dbraw/zinc/19/48/71/231194871.db2.gz IYKSCDVGKZPXAS-FYIWHTENSA-N -1 3 375.184 5.350 40 30 GKEBHM