smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccccc1CN=Nc1ncnc2sc3c(c21)CCCC3 ZINC000003898471 206165762 /nfs/dbraw/zinc/16/57/62/206165762.db2.gz BBMVALIQDHAFBY-AWQFTUOYSA-N 0 1 353.407 3.924 40 30 FHEBMN C[C@@H]1Cc2cc([C@H](O)CN3CCC(C#N)(c4ccccc4)CC3)ccc2O1 ZINC000013999868 206307517 /nfs/dbraw/zinc/30/75/17/206307517.db2.gz YZOLXXUFBBCWAZ-DYESRHJHSA-N 0 1 362.473 3.601 40 30 FHEBMN C=C(C)Cn1nc(C)c(CN2CCC[N@H+](Cc3cccc(F)c3)CC2)c1C ZINC000019577994 263374387 /nfs/dbraw/zinc/37/43/87/263374387.db2.gz YOTIJMAPLIPAML-UHFFFAOYSA-N 0 1 370.516 3.923 40 30 FHEBMN Ic1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000408719532 263489946 /nfs/dbraw/zinc/48/99/46/263489946.db2.gz NDNHHODLMOKXOY-CXUHLZMHSA-N 0 1 362.174 3.614 40 30 FHEBMN COc1cc(C=NNc2ccccn2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000408738747 263494035 /nfs/dbraw/zinc/49/40/35/263494035.db2.gz NPCOEQYMXMZCOL-SRZZPIQSSA-N 0 1 365.349 3.632 40 30 FHEBMN O=[N+]([O-])c1cccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000005428731 570626829 /nfs/dbraw/zinc/62/68/29/570626829.db2.gz NJODJTOSZVDVHA-QGMBQPNBSA-N 0 1 354.244 3.968 40 30 FHEBMN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)c([N+](=O)[O-])cc1O ZINC000408730168 570681851 /nfs/dbraw/zinc/68/18/51/570681851.db2.gz OEPMVVKMKKWUPH-DJKKODMXSA-N 0 1 357.391 3.872 40 30 FHEBMN COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(O)c(OC)c2)ccc1O ZINC000104896565 571192204 /nfs/dbraw/zinc/19/22/04/571192204.db2.gz ZIUSSTSXXLLKKK-JXTJPBKQSA-N 0 1 368.385 3.853 40 30 in-vitro FHEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(N(C)C)cc3)SC2=N)s1 ZINC000137716462 571311063 /nfs/dbraw/zinc/31/10/63/571311063.db2.gz JNPPKXGUMXGJCP-OCLZBJRFSA-N 0 1 358.492 3.584 40 30 FHEBMN O=c1[nH]c2ccc(/N=C/c3cc(Cl)cc(Br)c3O)cc2[nH]1 ZINC000001510747 204010849 /nfs/dbraw/zinc/01/08/49/204010849.db2.gz ZTYDWCHTJHPQSK-UBKPWBPPSA-N 0 1 366.602 3.728 40 30 FHEBMN O=C1CC[C@@]2(C/C(=N\O)c3ccccc3O2)CCN1Cc1ccccc1 ZINC000013568870 206302370 /nfs/dbraw/zinc/30/23/70/206302370.db2.gz HWKUWNOLQGULTD-VUZMPXBXSA-N 0 1 350.418 3.599 40 30 FHEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408739524 263493930 /nfs/dbraw/zinc/49/39/30/263493930.db2.gz CLLIXSVSAWRLPU-KOWBDXASSA-N 0 1 373.437 3.606 40 30 FHEBMN O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000408959633 570702878 /nfs/dbraw/zinc/70/28/78/570702878.db2.gz CGTMVIXDIWKCHH-CPNJWEJPSA-N 0 1 369.381 3.939 40 30 FHEBMN C=CCc1cc(/C=N/O)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409079007 570720819 /nfs/dbraw/zinc/72/08/19/570720819.db2.gz JRJCQGQVICCAAM-VCHYOVAHSA-N 0 1 373.321 3.841 40 30 FHEBMN Cc1cc(NN=Cc2ccc([N+](=O)[O-])cc2)c2cc3c(cc2n1)OCO3 ZINC000031769273 571055691 /nfs/dbraw/zinc/05/56/91/571055691.db2.gz QYEAOTBJSLVJOE-OCKHKDLRSA-N 0 1 350.334 3.626 40 30 FHEBMN C=CC[N@@H+]1CCC[C@@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019530059 571140724 /nfs/dbraw/zinc/14/07/24/571140724.db2.gz VJZHJOLFHNJUOK-RXVVDRJESA-N 0 1 374.456 3.540 40 30 FHEBMN CCOc1cccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)c1O ZINC000001243558 203996840 /nfs/dbraw/zinc/99/68/40/203996840.db2.gz DDURSZSLRSHXPX-ODLFYWEKSA-N 0 1 354.435 3.903 40 30 FHEBMN CC(C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1C=Cc2ccccc2C1C#N ZINC000001438467 204006839 /nfs/dbraw/zinc/00/68/39/204006839.db2.gz UWFUQBJWSJTGPZ-QRVBRYPASA-N 0 1 350.418 3.598 40 30 FHEBMN CCOc1ccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]c(=O)c2C#N)cc1 ZINC000001440423 204007097 /nfs/dbraw/zinc/00/70/97/204007097.db2.gz HLGRZTMGZPIRBH-UHFFFAOYSA-N 0 1 360.369 3.708 40 30 FHEBMN C[C@H]1Cc2cc([C@@H](O)CN3CCC(C#N)(c4ccccc4)CC3)ccc2O1 ZINC000013999866 206307312 /nfs/dbraw/zinc/30/73/12/206307312.db2.gz YZOLXXUFBBCWAZ-UWJYYQICSA-N 0 1 362.473 3.601 40 30 FHEBMN COc1ccccc1/C=N/c1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000020060619 263377614 /nfs/dbraw/zinc/37/76/14/263377614.db2.gz NYWOZTURKZMGTC-FYJGNVAPSA-N 0 1 367.430 3.642 40 30 FHEBMN C=CCOc1ccc(NS(=O)(=O)c2cc3c(cc2OC)CCCC3)cc1 ZINC000224292676 519042029 /nfs/dbraw/zinc/04/20/29/519042029.db2.gz SSCOVUFOJFOPDB-UHFFFAOYSA-N 0 1 373.474 3.940 40 30 FHEBMN CC(C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1C=Cc2ccccc2C1C#N ZINC000254557381 519750589 /nfs/dbraw/zinc/75/05/89/519750589.db2.gz UWFUQBJWSJTGPZ-GUDVDZBRSA-N 0 1 350.418 3.598 40 30 FHEBMN COc1cc(OC)c(OC)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000006297260 568251698 /nfs/dbraw/zinc/25/16/98/568251698.db2.gz ORVHENXSRVOINE-ODCIPOBUSA-N 0 1 355.316 3.572 40 30 FHEBMN O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N\O)cc1 ZINC000100250118 570549072 /nfs/dbraw/zinc/54/90/72/570549072.db2.gz VLSMBGNFEFYAEZ-PXNMLYILSA-N 0 1 351.156 3.744 40 30 FHEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc2ccccc2c1 ZINC000408743044 570687936 /nfs/dbraw/zinc/68/79/36/570687936.db2.gz YWPYCKQJBCHSOZ-ZFJBLLOBSA-N 0 1 373.437 3.606 40 30 FHEBMN COc1ccc2nc(NC(=N)NCc3cccc4ccccc43)nc(C)c2c1 ZINC000058885986 571087444 /nfs/dbraw/zinc/08/74/44/571087444.db2.gz ZWHCERYRESXRFX-UHFFFAOYSA-N 0 1 371.444 3.836 40 30 FHEBMN COc1ccc(/N=C2/SC(Cc3ccc(OC)c(C)c3)C(=O)N2C)cc1 ZINC000008336400 571300990 /nfs/dbraw/zinc/30/09/90/571300990.db2.gz RGBWDOSJEIIIJG-MKSIGINJSA-N 0 1 370.474 3.816 40 30 FHEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(N(C)C)cc2)cc1 ZINC000001473626 204009902 /nfs/dbraw/zinc/00/99/02/204009902.db2.gz WYDGWUZTZPVRID-UNOMPAQXSA-N 0 1 353.451 3.564 40 30 FHEBMN COc1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc(OC)c1OC ZINC000005879714 206199642 /nfs/dbraw/zinc/19/96/42/206199642.db2.gz PRHSDRCFESSFSM-ODLFYWEKSA-N 0 1 370.434 3.516 40 30 FHEBMN COCCn1c(-c2ccc(F)cc2)cnc1NCc1ccc(C#N)cc1 ZINC000004679274 206238395 /nfs/dbraw/zinc/23/83/95/206238395.db2.gz WZLAXAKEGKSXSK-UHFFFAOYSA-N 0 1 350.397 3.819 40 30 FHEBMN Cc1cc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1N1CCCC1 ZINC000408848794 570692137 /nfs/dbraw/zinc/69/21/37/570692137.db2.gz UILMTNSADCWDSA-UNOMPAQXSA-N 0 1 369.381 3.858 40 30 FHEBMN COc1cccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)c1 ZINC000100370635 570760331 /nfs/dbraw/zinc/76/03/31/570760331.db2.gz YILSENJQWNVZSC-FYJGNVAPSA-N 0 1 367.430 3.642 40 30 FHEBMN COc1ccc(C=Nc2cccc(-c3n[nH]c(=S)[nH]c3=O)c2)cc1OC ZINC000054363827 571114223 /nfs/dbraw/zinc/11/42/23/571114223.db2.gz UKLAUFLYEBGGII-VXLYETTFSA-N 0 1 368.418 3.675 40 30 FHEBMN C=CC[N@@H+]1CCC[C@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019530049 571140698 /nfs/dbraw/zinc/14/06/98/571140698.db2.gz XUCVLPVQZZMZCF-GHTZIAJQSA-N 0 1 374.456 3.540 40 30 FHEBMN Cc1cccc2c(O)c(/C=C/C(=O)c3cc4ccccc4oc3=O)c(=O)[nH]c12 ZINC000006382717 204246751 /nfs/dbraw/zinc/24/67/51/204246751.db2.gz VACNLVLFIXEHSS-MDZDMXLPSA-N 0 1 373.364 3.545 40 30 FHEBMN N#Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2Cl)n[nH]1 ZINC000009198159 204358347 /nfs/dbraw/zinc/35/83/47/204358347.db2.gz RPFDANPBUAWQFU-UHFFFAOYSA-N 0 1 369.837 3.728 40 30 FHEBMN C[C@@H]1Cc2cc([C@@H](O)CN3CCC(C#N)(c4ccccc4)CC3)ccc2O1 ZINC000013999863 206308201 /nfs/dbraw/zinc/30/82/01/206308201.db2.gz YZOLXXUFBBCWAZ-UTKZUKDTSA-N 0 1 362.473 3.601 40 30 FHEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2ccncc2)cc1 ZINC000004526626 204144223 /nfs/dbraw/zinc/14/42/23/204144223.db2.gz KPJFJUXLXFZKES-STZFKDTASA-N 0 1 351.431 3.941 40 30 FHEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)CC)cc2)c1O ZINC000005614552 204218212 /nfs/dbraw/zinc/21/82/12/204218212.db2.gz RKXMYLKTWKONMA-YBFXNURJSA-N 0 1 357.366 3.798 40 30 FHEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccncc2)cc1 ZINC000104205902 206000161 /nfs/dbraw/zinc/00/01/61/206000161.db2.gz KPJFJUXLXFZKES-KGENOOAVSA-N 0 1 351.431 3.941 40 30 FHEBMN N#CCc1ccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1 ZINC000039743904 263399252 /nfs/dbraw/zinc/39/92/52/263399252.db2.gz AOGQHYXORKBTEX-UHFFFAOYSA-N 0 1 351.425 3.742 40 30 FHEBMN CCCc1cc(=O)[nH]c(NC(=N)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000020503073 521342346 /nfs/dbraw/zinc/34/23/46/521342346.db2.gz WYPFDDVKTYZYNW-UHFFFAOYSA-N 0 1 363.421 3.573 40 30 FHEBMN N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3ccncc3)n2)cn1 ZINC000585295279 570507102 /nfs/dbraw/zinc/50/71/02/570507102.db2.gz SOBNTOWQGOVHPD-FQEVSTJZSA-N 0 1 356.433 3.824 40 30 FHEBMN Cc1cc(C)n(-c2cc(NN=Cc3c(O)ccc4ccccc43)ncn2)n1 ZINC000004713138 206182565 /nfs/dbraw/zinc/18/25/65/206182565.db2.gz LBBYCHOMBORVFK-FOKLQQMPSA-N 0 1 358.405 3.584 40 30 FHEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000005444140 206193910 /nfs/dbraw/zinc/19/39/10/206193910.db2.gz SVDAFCHMCQFMAW-SFHVURJKSA-N 0 1 351.402 3.627 40 30 FHEBMN N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)n[nH]1 ZINC000007472508 263350961 /nfs/dbraw/zinc/35/09/61/263350961.db2.gz XPXZKTNLBHCVEY-UHFFFAOYSA-N 0 1 369.837 3.728 40 30 FHEBMN N=C(Nc1cccc(C(F)(F)F)c1)Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000017076407 263372157 /nfs/dbraw/zinc/37/21/57/263372157.db2.gz IEBVRLZPPFZZOK-UHFFFAOYSA-N 0 1 373.338 3.514 40 30 FHEBMN CC(C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1C=Cc2ccccc2C1C#N ZINC000254557382 519750800 /nfs/dbraw/zinc/75/08/00/519750800.db2.gz UWFUQBJWSJTGPZ-IPMKNSEASA-N 0 1 350.418 3.598 40 30 FHEBMN CCc1nnc(C2=C(O)C(=Cc3c[nH]c4ccccc34)SC2=N)s1 ZINC000137991230 571310948 /nfs/dbraw/zinc/31/09/48/571310948.db2.gz OALHGPOSDPNSQN-IWFHXNARSA-N 0 1 354.460 4.000 40 30 FHEBMN COC(=O)CN1C(C)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000001802988 204019994 /nfs/dbraw/zinc/01/99/94/204019994.db2.gz ZWSKQYINLNUCMK-GOSISDBHSA-O 0 1 374.258 3.568 40 30 FHEBMN CC(=O)Nc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2C)cc1 ZINC000006686811 204260777 /nfs/dbraw/zinc/26/07/77/204260777.db2.gz MNSSGCRKEJBXDX-YBFXNURJSA-N 0 1 351.435 3.757 40 30 FHEBMN CCOc1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)ccc1OC ZINC000020932665 520643541 /nfs/dbraw/zinc/64/35/41/520643541.db2.gz VFXMAEAQXJGBRP-XDHOZWIPSA-N 0 1 354.435 3.897 40 30 FHEBMN CCOC(=O)COc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000006349805 520800297 /nfs/dbraw/zinc/80/02/97/520800297.db2.gz LJSOKPBELHQGNU-YBFXNURJSA-N 0 1 355.419 3.684 40 30 FHEBMN CCOC(=O)COc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000006349805 520800307 /nfs/dbraw/zinc/80/03/07/520800307.db2.gz LJSOKPBELHQGNU-YBFXNURJSA-N 0 1 355.419 3.684 40 30 FHEBMN Cc1nnc(SCc2ccc(NC(=O)c3ccc(F)cc3C#N)cc2)[nH]1 ZINC000020293610 526532875 /nfs/dbraw/zinc/53/28/75/526532875.db2.gz ZHABTNNXMMUKOW-UHFFFAOYSA-N 0 1 367.409 3.669 40 30 FHEBMN Cc1n[nH]c(SCc2ccc(NC(=O)c3ccc(F)cc3C#N)cc2)n1 ZINC000020293610 526532879 /nfs/dbraw/zinc/53/28/79/526532879.db2.gz ZHABTNNXMMUKOW-UHFFFAOYSA-N 0 1 367.409 3.669 40 30 FHEBMN COc1ccc(-c2c(C#N)c(N)nc3c2CN(Cc2ccccc2)CC3)cc1 ZINC000016217387 571157184 /nfs/dbraw/zinc/15/71/84/571157184.db2.gz OVIKNVFKHHFMNE-UHFFFAOYSA-N 0 1 370.456 3.769 40 30 FHEBMN COc1cc(OC)cc(-c2n[nH]c(SCc3ccccc3C#N)n2)c1 ZINC000007604770 571299235 /nfs/dbraw/zinc/29/92/35/571299235.db2.gz UPNUQRQBCLDYLH-UHFFFAOYSA-N 0 1 352.419 3.653 40 30 FHEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(OC)c1OC(C)=O ZINC000005161624 207084210 /nfs/dbraw/zinc/08/42/10/207084210.db2.gz NMASIRKYFFBMHN-VXLYETTFSA-N 0 1 371.418 3.685 40 30 FHEBMN COc1cc(C=[NH+][N-]c2nc3ccccc3s2)cc(OC)c1OC(C)=O ZINC000005161624 207084213 /nfs/dbraw/zinc/08/42/13/207084213.db2.gz NMASIRKYFFBMHN-VXLYETTFSA-N 0 1 371.418 3.685 40 30 FHEBMN Cc1cc(NN=Cc2ccc([N+](=O)[O-])cc2)c2cc3c(cc2n1)OCO3 ZINC000005552543 207104641 /nfs/dbraw/zinc/10/46/41/207104641.db2.gz QYEAOTBJSLVJOE-DJKKODMXSA-N 0 1 350.334 3.626 40 30 FHEBMN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CC#N)cc1 ZINC000223004563 568590121 /nfs/dbraw/zinc/59/01/21/568590121.db2.gz CEJMODUJXWRCAT-UHFFFAOYSA-N 0 1 350.827 3.606 40 30 FHEBMN COc1cc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc(OC)c1O ZINC000001261531 570496617 /nfs/dbraw/zinc/49/66/17/570496617.db2.gz KKQPACSTVTYRPJ-ZDLGFXPLSA-N 0 1 362.455 3.593 40 30 FHEBMN CCOc1ccc(C(C)=NN=c2[nH]c3ccccc3n2C)cc1[N+](=O)[O-] ZINC000408647303 570614345 /nfs/dbraw/zinc/61/43/45/570614345.db2.gz BPHXOPHGADFCLJ-NDENLUEZSA-N 0 1 353.382 3.716 40 30 FHEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc2ccccc2c1 ZINC000408743042 570688134 /nfs/dbraw/zinc/68/81/34/570688134.db2.gz YWPYCKQJBCHSOZ-MNOULKQQSA-N 0 1 373.437 3.606 40 30 FHEBMN CCOc1cc([N+](=O)[O-])cc(C=NNc2ccc(C(F)(F)F)cn2)c1O ZINC000409066392 570718590 /nfs/dbraw/zinc/71/85/90/570718590.db2.gz ONJIXNRFHUBXEJ-IFRROFPPSA-N 0 1 370.287 3.559 40 30 FHEBMN CC(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000016575784 570858045 /nfs/dbraw/zinc/85/80/45/570858045.db2.gz IWFXLXOPDSRVHU-RHLNUJDMSA-N 0 1 365.458 3.576 40 30 FHEBMN Cc1cc(NN=C2CCS(=O)(=O)c3ccc(F)cc32)nc2ccccc12 ZINC000035610689 208131797 /nfs/dbraw/zinc/13/17/97/208131797.db2.gz FZLIENOJZQNYNA-XLNRJJMWSA-N 0 1 369.421 3.676 40 30 FHEBMN C=CCN(C(=O)c1cc2c(s1)CCNC2)c1nc2c(s1)CCCC2 ZINC000685938992 568434634 /nfs/dbraw/zinc/43/46/34/568434634.db2.gz UUDYTRVEMORGBD-UHFFFAOYSA-N 0 1 359.520 3.562 40 30 FHEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(C)c(OC)c3)SC2=N)s1 ZINC000136501670 570630026 /nfs/dbraw/zinc/63/00/26/570630026.db2.gz PUPBISODLCBZKZ-FOCIWHPXSA-N 0 1 359.476 3.835 40 30 FHEBMN CCOc1cc(C=NNc2nc3ccccc3n2CC)cc([N+](=O)[O-])c1O ZINC000408692231 570649238 /nfs/dbraw/zinc/64/92/38/570649238.db2.gz HVGTUJHKDRRPCU-YBFXNURJSA-N 0 1 369.381 3.515 40 30 FHEBMN COc1c2c(cc3c1[C@@H](C/C(=N/[O-])c1ccc(C)cc1)[N@@H+](C)CC3)OCO2 ZINC000006029539 570680234 /nfs/dbraw/zinc/68/02/34/570680234.db2.gz MVDDOMAAIMLAQN-VULIGXMUSA-N 0 1 368.433 3.530 40 30 FHEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408739528 570687683 /nfs/dbraw/zinc/68/76/83/570687683.db2.gz CLLIXSVSAWRLPU-NEIHUHTASA-N 0 1 373.437 3.606 40 30 FHEBMN COc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(C)C)c1 ZINC000018117286 570871831 /nfs/dbraw/zinc/87/18/31/570871831.db2.gz RITCTBWKDRFLLT-LJQANCHMSA-N 0 1 365.429 3.930 40 30 FHEBMN N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3ccccn3)n2)cn1 ZINC000585295226 571126654 /nfs/dbraw/zinc/12/66/54/571126654.db2.gz QUJISAPOCNPTHQ-FQEVSTJZSA-N 0 1 356.433 3.824 40 30 FHEBMN C#CCOc1ccccc1C[N@@H+]1[C@@H]2CC[C@H]1CC(O)(c1ccc(F)cc1)C2 ZINC000019014298 571140395 /nfs/dbraw/zinc/14/03/95/571140395.db2.gz YEFGLSZZTDXCCO-TYABSZSSSA-N 0 1 365.448 3.852 40 30 FHEBMN COc1c2c(cc3c1[C@@H](C/C(=N\[O-])c1ccc(C)cc1)[N@@H+](C)CC3)OCO2 ZINC000020113168 944573829 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ZINC000006588361 571296824 /nfs/dbraw/zinc/29/68/24/571296824.db2.gz INFLSDAPDKHKGR-RQZCQDPDSA-N 0 1 355.379 3.629 40 30 FHEBMN Cc1nc(Sc2ccc(C=Nc3ccc(O)cc3)cc2[N+](=O)[O-])n[nH]1 ZINC000006588361 571296825 /nfs/dbraw/zinc/29/68/25/571296825.db2.gz INFLSDAPDKHKGR-RQZCQDPDSA-N 0 1 355.379 3.629 40 30 FHEBMN O=[N+]([O-])c1cccc(COc2ccc(Br)cc2/C=N/O)c1 ZINC000033409248 571310464 /nfs/dbraw/zinc/31/04/64/571310464.db2.gz GWFMUFPKGGZVKN-LZYBPNLTSA-N 0 1 351.156 3.744 40 30 FHEBMN CCc1nnc(C2=C(O)C(=Cc3c[nH]c4ccccc34)SC2=N)s1 ZINC000107624437 571310905 /nfs/dbraw/zinc/31/09/05/571310905.db2.gz OALHGPOSDPNSQN-OXPJSJFTSA-N 0 1 354.460 4.000 40 30 FHEBMN CCOc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccc(OC)cc1 ZINC000001473640 210356997 /nfs/dbraw/zinc/35/69/97/210356997.db2.gz JHIGUZMADFUTLF-UNOMPAQXSA-N 0 1 354.435 3.897 40 30 FHEBMN C=CCc1ccccc1OC[C@@H](S)CN1CCN(c2ccccc2)CC1 ZINC000095532721 132215366 /nfs/dbraw/zinc/21/53/66/132215366.db2.gz FHCZCQVPVFYMKM-NRFANRHFSA-N 0 1 368.546 3.915 40 30 FHEBMN 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3.583 40 30 FHEBMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008300037 291074796 /nfs/dbraw/zinc/07/47/96/291074796.db2.gz GYURYUPRUBDRRG-KCQAQPDRSA-N 0 1 369.387 3.603 40 30 biogenic,in-vitro FHEBMN COC(=O)CN1C(C)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000001802985 210371140 /nfs/dbraw/zinc/37/11/40/210371140.db2.gz ZWSKQYINLNUCMK-SFHVURJKSA-O 0 1 374.258 3.568 40 30 FHEBMN O=c1[nH]c2ccc(/N=C/c3cc(Br)cc(Cl)c3O)cc2[nH]1 ZINC000001509421 210357630 /nfs/dbraw/zinc/35/76/30/210357630.db2.gz UQOTVBPRXICFQU-UBKPWBPPSA-N 0 1 366.602 3.728 40 30 FHEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000100413557 222243215 /nfs/dbraw/zinc/24/32/15/222243215.db2.gz MBZYNBOJZFFAGN-CIAFOILYSA-N 0 1 355.394 3.772 40 30 FHEBMN OP(C(C(F)(F)F)C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F ZINC000103663086 222341388 /nfs/dbraw/zinc/34/13/88/222341388.db2.gz DOSABCABMAYSHS-UHFFFAOYSA-N 0 1 366.038 3.682 40 30 FHEBMN CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000137442054 570631934 /nfs/dbraw/zinc/63/19/34/570631934.db2.gz TXCBZUQAWFFPMJ-WDLRCHCKSA-N 0 1 360.460 3.968 40 30 FHEBMN CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc([N+](=O)[O-])c1O ZINC000409071725 570719390 /nfs/dbraw/zinc/71/93/90/570719390.db2.gz RZTHCKVRJINTRF-IFRROFPPSA-N 0 1 370.287 3.559 40 30 FHEBMN C#CCOc1ccc([N+](=O)[O-])cc1C=NNc1nc2ccccc2s1 ZINC000006312107 570780756 /nfs/dbraw/zinc/78/07/56/570780756.db2.gz XNJCFIIHVVIKBY-WOJGMQOQSA-N 0 1 352.375 3.663 40 30 FHEBMN C#CCOC(=O)c1cc2[nH]c(-c3ccccc3)nc2c(Br)c1 ZINC000216920616 210170273 /nfs/dbraw/zinc/17/02/73/210170273.db2.gz QXEULWINJANHCF-UHFFFAOYSA-N 0 1 355.191 3.782 40 30 FHEBMN Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N/O)cc1 ZINC000006212714 263344542 /nfs/dbraw/zinc/34/45/42/263344542.db2.gz RXLHQEXPURAEGF-GIJQJNRQSA-N 0 1 363.211 3.583 40 30 FHEBMN COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)c(OC)c1OC ZINC000006297208 568251682 /nfs/dbraw/zinc/25/16/82/568251682.db2.gz JBICXPZFJNETBB-ODCIPOBUSA-N 0 1 355.316 3.572 40 30 FHEBMN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408739585 570687699 /nfs/dbraw/zinc/68/76/99/570687699.db2.gz CUOAYNDMOARSRW-FVOVHSBVSA-N 0 1 356.769 3.989 40 30 FHEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408739585 570687702 /nfs/dbraw/zinc/68/77/02/570687702.db2.gz CUOAYNDMOARSRW-FVOVHSBVSA-N 0 1 356.769 3.989 40 30 FHEBMN C#CCOc1ccc(Br)cc1C=NNc1nc2ccccc2[nH]1 ZINC000409032731 570714733 /nfs/dbraw/zinc/71/47/33/570714733.db2.gz MXRFKMJJZALCAY-YBFXNURJSA-N 0 1 369.222 3.783 40 30 FHEBMN CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OC ZINC000034743882 571310785 /nfs/dbraw/zinc/31/07/85/571310785.db2.gz SXJWYCUYPLGSKS-CQCSDLFSSA-N 0 1 360.460 3.968 40 30 FHEBMN COc1cccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O ZINC000105147617 571310878 /nfs/dbraw/zinc/31/08/78/571310878.db2.gz IHIGTVDTHRAYFF-UWVJOHFNSA-N 0 1 355.272 3.774 40 30 FHEBMN C=CCOc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000224500552 519040587 /nfs/dbraw/zinc/04/05/87/519040587.db2.gz BSZMEOFIVTWOML-UHFFFAOYSA-N 0 1 353.827 3.714 40 30 FHEBMN CCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1OC ZINC000001473747 520856306 /nfs/dbraw/zinc/85/63/06/520856306.db2.gz IQFOHRXBCFHWEQ-UNOMPAQXSA-N 0 1 354.435 3.897 40 30 FHEBMN CC(=NN=c1[nH]c2ccccc2c(=O)n1-c1ccccc1)c1ccc(N)cc1 ZINC000006780528 568040675 /nfs/dbraw/zinc/04/06/75/568040675.db2.gz GAIGCQUEDCIOIV-MFKUBSTISA-N 0 1 369.428 3.804 40 30 FHEBMN Ic1cccc(CN=Nc2nc3ccccc3[nH]2)c1 ZINC000408719080 570673533 /nfs/dbraw/zinc/67/35/33/570673533.db2.gz IMQXFLRFHHSCDP-CXUHLZMHSA-N 0 1 362.174 3.614 40 30 FHEBMN COc1cc(/C=N/O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409080566 570719973 /nfs/dbraw/zinc/71/99/73/570719973.db2.gz LPNJUXUCTIUKFL-FRKPEAEDSA-N 0 1 367.701 3.765 40 30 FHEBMN O=[N+]([O-])c1cccnc1N=NCc1cc(Br)cc(Cl)c1O ZINC000409105472 570726612 /nfs/dbraw/zinc/72/66/12/570726612.db2.gz HVYYAGBLJATVOY-SOFYXZRVSA-N 0 1 371.578 3.557 40 30 FHEBMN NC(=O)CCn1cc(C=NNc2nc3ccccc3s2)c2ccccc21 ZINC000007098645 571298527 /nfs/dbraw/zinc/29/85/27/571298527.db2.gz MMCNDVPYKGSIEX-SRZZPIQSSA-N 0 1 363.446 3.572 40 30 FHEBMN NC(=O)CCn1cc(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc21 ZINC000007098645 571298529 /nfs/dbraw/zinc/29/85/29/571298529.db2.gz MMCNDVPYKGSIEX-SRZZPIQSSA-N 0 1 363.446 3.572 40 30 FHEBMN CCOc1ccccc1C=C1SC(=N)C(c2nnc(CC)s2)=C1O ZINC000006024759 571310170 /nfs/dbraw/zinc/31/01/70/571310170.db2.gz VOPDYGRCVMQFGI-QNORNXTCSA-N 0 1 359.476 3.917 40 30 FHEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(OC)c(C)c3)SC2=N)s1 ZINC000006564833 571310425 /nfs/dbraw/zinc/31/04/25/571310425.db2.gz MWUIWOVSRIFDSO-HFENLWAASA-N 0 1 359.476 3.835 40 30 FHEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(OC)c(C)c3)SC2=N)s1 ZINC000139352224 571311145 /nfs/dbraw/zinc/31/11/45/571311145.db2.gz MWUIWOVSRIFDSO-FOCIWHPXSA-N 0 1 359.476 3.835 40 30 FHEBMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(C)C)cc1 ZINC000018043398 220222131 /nfs/dbraw/zinc/22/21/31/220222131.db2.gz WLVPRKMXJGPSPY-LJQANCHMSA-N 0 1 365.429 3.930 40 30 FHEBMN C=C(C)COc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000219794912 533518094 /nfs/dbraw/zinc/51/80/94/533518094.db2.gz ICWKFHICBZCGGN-UHFFFAOYSA-N 0 1 365.477 3.646 40 30 FHEBMN CCOCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000078549860 521705363 /nfs/dbraw/zinc/70/53/63/521705363.db2.gz DPJCTGLYQYCOPQ-LJQANCHMSA-N 0 1 365.429 3.692 40 30 FHEBMN CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc3c(c2)C=CC(=O)C3)c1O ZINC000006464407 570647506 /nfs/dbraw/zinc/64/75/06/570647506.db2.gz VGLBZRADOBVWJS-JAIQZWGSSA-N 0 1 352.346 3.588 40 30 FHEBMN CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OC ZINC000137844835 571310937 /nfs/dbraw/zinc/31/09/37/571310937.db2.gz SXJWYCUYPLGSKS-WDLRCHCKSA-N 0 1 360.460 3.968 40 30 FHEBMN Fc1c(F)c(F)c(C=N[N-]c2cc(N3CCCCC3)nc[nH+]2)c(F)c1F ZINC000005003231 132255689 /nfs/dbraw/zinc/25/56/89/132255689.db2.gz YIHJJZXSLUUCNF-HCBMXOAHSA-N 0 1 371.313 3.608 40 30 FHEBMN COc1ccc(CN=Nc2cc(C)nc(-c3ccccc3O)n2)c(OC)c1 ZINC000004595778 263334360 /nfs/dbraw/zinc/33/43/60/263334360.db2.gz KDXHDDOSBANVSS-MTJSOVHGSA-N 0 1 364.405 3.621 40 30 FHEBMN COc1cc(C=NNc2ccccn2)ccc1OCc1ccccc1C#N ZINC000005738385 521994025 /nfs/dbraw/zinc/99/40/25/521994025.db2.gz WDFXKYIKDCCWMQ-ZVHZXABRSA-N 0 1 358.401 3.987 40 30 FHEBMN CN(C)c1ccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000019790561 522136975 /nfs/dbraw/zinc/13/69/75/522136975.db2.gz VNUOLMATLPCKQO-JCMHNJIXSA-N 0 1 356.901 3.558 40 30 FHEBMN CN(C)c1ccc(C(Br)=[NH+][N-]c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004235762 570581882 /nfs/dbraw/zinc/58/18/82/570581882.db2.gz MNLSYABWFCWILX-SDXDJHTJSA-N 0 1 363.215 3.829 40 30 FHEBMN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(OC)c1OC ZINC000005586371 570631606 /nfs/dbraw/zinc/63/16/06/570631606.db2.gz JMHAMKGOIZHLCU-ODCIPOBUSA-N 0 1 355.316 3.572 40 30 FHEBMN COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc([N+](=O)[O-])c1O ZINC000037390765 571082317 /nfs/dbraw/zinc/08/23/17/571082317.db2.gz LYPCCMQQLUFDHG-CNHKJKLMSA-N 0 1 370.192 3.740 40 30 FHEBMN COc1ccc(N=Cc2ccc(Sc3nc(C)n[nH]3)c([N+](=O)[O-])c2)cc1 ZINC000006588362 571296900 /nfs/dbraw/zinc/29/69/00/571296900.db2.gz CEXCAZLHRZWIPU-VCHYOVAHSA-N 0 1 369.406 3.932 40 30 FHEBMN COc1ccc(N=Cc2ccc(Sc3n[nH]c(C)n3)c([N+](=O)[O-])c2)cc1 ZINC000006588362 571296902 /nfs/dbraw/zinc/29/69/02/571296902.db2.gz CEXCAZLHRZWIPU-VCHYOVAHSA-N 0 1 369.406 3.932 40 30 FHEBMN CNCc1cc(C)nc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c1C#N ZINC000408750376 571319396 /nfs/dbraw/zinc/31/93/96/571319396.db2.gz MBPQQNLVKTXZOY-UHFFFAOYSA-N 0 1 371.447 3.650 40 30 FHEBMN COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000020060621 263377591 /nfs/dbraw/zinc/37/75/91/263377591.db2.gz QASLTCMLRFVYMB-FYJGNVAPSA-N 0 1 367.430 3.642 40 30 FHEBMN N#Cc1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 ZINC000019928210 526652177 /nfs/dbraw/zinc/65/21/77/526652177.db2.gz AZSIJBLIRDZNPO-UHFFFAOYSA-N 0 1 369.837 3.728 40 30 FHEBMN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000223007440 568590639 /nfs/dbraw/zinc/59/06/39/568590639.db2.gz XBKKRUSVMMANQA-UHFFFAOYSA-N 0 1 362.838 3.705 40 30 FHEBMN O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3[nH]2)c(Br)c1 ZINC000408591560 570572369 /nfs/dbraw/zinc/57/23/69/570572369.db2.gz UWQGODPYANEXAR-LZYBPNLTSA-N 0 1 360.171 3.680 40 30 FHEBMN Cc1cc([C@@H]2CCCN(C([O-])=[NH+]CCc3ccc(Cl)s3)C2)[nH]n1 ZINC000328783234 571164322 /nfs/dbraw/zinc/16/43/22/571164322.db2.gz HVRAONSAAJWVEF-GFCCVEGCSA-N 0 1 352.891 3.769 40 30 FHEBMN CCOCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000078549861 571216431 /nfs/dbraw/zinc/21/64/31/571216431.db2.gz DPJCTGLYQYCOPQ-IBGZPJMESA-N 0 1 365.429 3.692 40 30 FHEBMN O=C1CC[C@]2(C/C(=N\O)c3ccccc3O2)CCN1Cc1ccccc1 ZINC000013568869 220074225 /nfs/dbraw/zinc/07/42/25/220074225.db2.gz HWKUWNOLQGULTD-YUIBMZAKSA-N 0 1 350.418 3.599 40 30 FHEBMN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1sc2c(c1C#N)CCC2 ZINC000100926150 222258097 /nfs/dbraw/zinc/25/80/97/222258097.db2.gz CHULKVQRZLXDAC-YBEGLDIGSA-N 0 1 366.421 3.966 40 30 FHEBMN COCc1cc(C)nc(N=NCc2cc(Cl)cc(Cl)c2O)c1C#N ZINC000016267759 522916034 /nfs/dbraw/zinc/91/60/34/522916034.db2.gz ZREPKBHVHHWNSG-IFRROFPPSA-N 0 1 365.220 3.867 40 30 FHEBMN COCc1cc(C)nc(N=NCc2cc(Cl)cc(Cl)c2O)c1C#N ZINC000005739643 522918185 /nfs/dbraw/zinc/91/81/85/522918185.db2.gz ZREPKBHVHHWNSG-SCDVKCJHSA-N 0 1 365.220 3.867 40 30 FHEBMN N#Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000019928766 526652770 /nfs/dbraw/zinc/65/27/70/526652770.db2.gz KDDGOMCQTUGGCS-UHFFFAOYSA-N 0 1 369.837 3.728 40 30 FHEBMN CCN(CC)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000005002563 570617572 /nfs/dbraw/zinc/61/75/72/570617572.db2.gz JGAAUYYCEGPTTO-LDADJPATSA-N 0 1 357.370 3.795 40 30 FHEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cc(Br)ccc1O ZINC000408692307 570649697 /nfs/dbraw/zinc/64/96/97/570649697.db2.gz JMUPVQAPVUJWMN-VCHYOVAHSA-N 0 1 359.227 3.970 40 30 FHEBMN COc1ccc2nc(SCC(=O)Nc3cc(Cl)ccc3C#N)[nH]c2c1 ZINC000004274328 571357427 /nfs/dbraw/zinc/35/74/27/571357427.db2.gz UPMWIHRMUKRVJU-UHFFFAOYSA-N 0 1 372.837 3.827 40 30 FHEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccccn2)cc1 ZINC000017429167 220215126 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