smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3F)C(=O)N2CC(C)C)cc1C ZINC000013098532 525971073 /nfs/dbraw/zinc/97/10/73/525971073.db2.gz CMXAGOVCKWZHEI-XUKXGFMLSA-N 0 2 427.545 5.059 40 30 IKEBLN Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2CC(C)C)cc1C ZINC000013098532 525971081 /nfs/dbraw/zinc/97/10/81/525971081.db2.gz CMXAGOVCKWZHEI-XUKXGFMLSA-N 0 2 427.545 5.059 40 30 IKEBLN COc1cc(/C=N/c2ccc(C(c3ccc(C)o3)c3ccc(C)o3)cc2)c(O)c([N+](=O)[O-])c1 ZINC000004280957 555982443 /nfs/dbraw/zinc/98/24/43/555982443.db2.gz DMDMUZSVRNFSGM-VULFUBBASA-N 0 2 446.459 6.043 40 30 IKEBLN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Cl)c(O)c(Br)c1 ZINC000009323671 556281457 /nfs/dbraw/zinc/28/14/57/556281457.db2.gz DOKHPVQVRWUBOO-CGOBSMCZSA-N 0 2 438.587 5.181 40 30 IKEBLN Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc1)N2 ZINC000408935110 556528124 /nfs/dbraw/zinc/52/81/24/556528124.db2.gz GTFIQLBGUIBNKM-YWRHJZBJSA-N 0 2 425.488 6.186 40 30 IKEBLN O=C(NC1CCCCC1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2 ZINC000016385659 556604225 /nfs/dbraw/zinc/60/42/25/556604225.db2.gz JUEDOQUYRKQPSB-QRVIBDJDSA-N 0 2 427.526 5.054 40 30 IKEBLN O=C(Nc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1)c1ccccc1Br ZINC000016449353 556608926 /nfs/dbraw/zinc/60/89/26/556608926.db2.gz KLVMKARCEKLNGH-WSDLNYQXSA-N 0 2 440.253 5.066 40 30 IKEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4cccc(C)c4)cc3)SC2=N)s1 ZINC000136015071 556721459 /nfs/dbraw/zinc/72/14/59/556721459.db2.gz ZLBKWVKIKPLISO-GHWCWRRZSA-N 0 2 435.574 5.406 40 30 IKEBLN N=C1SC(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(O)=C1c1nccs1 ZINC000137237023 556723442 /nfs/dbraw/zinc/72/34/42/556723442.db2.gz SNIYITLQLFPRSF-LVRGXITISA-N 0 2 431.882 5.383 40 30 IKEBLN CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CC(C)(C)CC2=O ZINC000409036416 556746966 /nfs/dbraw/zinc/74/69/66/556746966.db2.gz RHBKQZSKXJHTBK-UHFFFAOYSA-N 0 2 448.390 6.014 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(OC)c(OC)c3)sc1C2 ZINC000409048344 556753057 /nfs/dbraw/zinc/75/30/57/556753057.db2.gz SPYZYVHZABLHFP-LSHDLFTRSA-N 0 2 445.338 5.253 40 30 IKEBLN COC(=O)c1ccc(/C=N/c2nc3c(s2)Cc2c-3c(OC)ccc2Br)cc1 ZINC000409049734 556754292 /nfs/dbraw/zinc/75/42/92/556754292.db2.gz YCYMXMHFFLHVLR-LSHDLFTRSA-N 0 2 443.322 5.023 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(C)c(OC)c3)sc1C2 ZINC000409043535 556754867 /nfs/dbraw/zinc/75/48/67/556754867.db2.gz RQLXIQSOLAGURL-LSHDLFTRSA-N 0 2 429.339 5.553 40 30 IKEBLN COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1O ZINC000408938676 556897138 /nfs/dbraw/zinc/89/71/38/556897138.db2.gz RCBYDLLMIQRFFW-BGXAXVOZSA-N 0 2 441.487 5.886 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccccc3[N+](=O)[O-])sc1C2 ZINC000409046710 556929303 /nfs/dbraw/zinc/92/93/03/556929303.db2.gz LOPRYHMJUDOOJF-AWQFTUOYSA-N 0 2 430.283 5.144 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3cc([N+](=O)[O-])ccc3C)sc1C2 ZINC000409046439 556930748 /nfs/dbraw/zinc/93/07/48/556930748.db2.gz KQABKRCDEJJMGS-ZVBGSRNCSA-N 0 2 444.310 5.453 40 30 IKEBLN Oc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1Br ZINC000409211341 557005880 /nfs/dbraw/zinc/00/58/80/557005880.db2.gz ITZYTVQPOTVWGB-WSDLNYQXSA-N 0 2 447.126 6.460 40 30 IKEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000408528413 557031261 /nfs/dbraw/zinc/03/12/61/557031261.db2.gz BDSCSDSCOXLEBH-SSRKWXPQSA-N 0 2 425.448 5.012 40 30 IKEBLN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000104099761 557450034 /nfs/dbraw/zinc/45/00/34/557450034.db2.gz LAGMNEWJJIXYGR-FSJBWODESA-N 0 2 435.332 5.559 40 30 IKEBLN CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(C)cc([N+](=O)[O-])c4O)cc3)nc2c1 ZINC000017096456 557476666 /nfs/dbraw/zinc/47/66/66/557476666.db2.gz HEVHLVJXJRYLGI-JOBSNELWSA-N 0 2 429.476 6.681 40 30 IKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)c1 ZINC000059475475 557824891 /nfs/dbraw/zinc/82/48/91/557824891.db2.gz KIKLPNHZISBAIR-JRXWSOMVSA-N 0 2 440.271 5.349 40 30 IKEBLN Cc1cccc(C)c1NC(=O)CC1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O ZINC000101649779 568846749 /nfs/dbraw/zinc/84/67/49/568846749.db2.gz OFIBFYWBHLADLQ-DXPKEERLSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O ZINC000101649779 568846750 /nfs/dbraw/zinc/84/67/50/568846750.db2.gz OFIBFYWBHLADLQ-DXPKEERLSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1 ZINC000101650301 568847113 /nfs/dbraw/zinc/84/71/13/568847113.db2.gz ZBLYCIJQJADOJS-CLXZYQIKSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1 ZINC000101650301 568847114 /nfs/dbraw/zinc/84/71/14/568847114.db2.gz ZBLYCIJQJADOJS-CLXZYQIKSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cc(Cl)ccc1NC(=O)CC1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650390 568847117 /nfs/dbraw/zinc/84/71/17/568847117.db2.gz RBQZXKKSZSEKPP-CULCSUMMSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1cc(Cl)ccc1NC(=O)C[C@@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650390 568847118 /nfs/dbraw/zinc/84/71/18/568847118.db2.gz RBQZXKKSZSEKPP-CULCSUMMSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1cc(Cl)ccc1NC(=O)CC1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650386 568847121 /nfs/dbraw/zinc/84/71/21/568847121.db2.gz RBQZXKKSZSEKPP-IHIJCHFRSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1cc(Cl)ccc1NC(=O)C[C@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650386 568847122 /nfs/dbraw/zinc/84/71/22/568847122.db2.gz RBQZXKKSZSEKPP-IHIJCHFRSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)CC1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650380 568847123 /nfs/dbraw/zinc/84/71/23/568847123.db2.gz MQLYADJYKHEJQJ-CULCSUMMSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650380 568847124 /nfs/dbraw/zinc/84/71/24/568847124.db2.gz MQLYADJYKHEJQJ-CULCSUMMSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c(C)c1 ZINC000101650992 568847341 /nfs/dbraw/zinc/84/73/41/568847341.db2.gz HVYSOYAEJUCZRW-IPVOUAOMSA-N 0 2 429.973 5.164 40 30 IKEBLN Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c(C)c1 ZINC000101650992 568847344 /nfs/dbraw/zinc/84/73/44/568847344.db2.gz HVYSOYAEJUCZRW-IPVOUAOMSA-N 0 2 429.973 5.164 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)CC1S/C(=N/c2ccc(Cl)cc2C)N(C)C1=O ZINC000101651061 568847375 /nfs/dbraw/zinc/84/73/75/568847375.db2.gz POZGPPLNQNWARJ-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N/c2ccc(Cl)cc2C)N(C)C1=O ZINC000101651061 568847377 /nfs/dbraw/zinc/84/73/77/568847377.db2.gz POZGPPLNQNWARJ-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cc(Cl)ccc1/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000101651092 568847391 /nfs/dbraw/zinc/84/73/91/568847391.db2.gz MPZRUZNDUQKCIE-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cc(Cl)ccc1/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000101651092 568847394 /nfs/dbraw/zinc/84/73/94/568847394.db2.gz MPZRUZNDUQKCIE-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)c(C)c1 ZINC000101651100 568847408 /nfs/dbraw/zinc/84/74/08/568847408.db2.gz UHTGJRLKEMQTEK-IPVOUAOMSA-N 0 2 429.973 5.164 40 30 IKEBLN Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)c(C)c1 ZINC000101651100 568847413 /nfs/dbraw/zinc/84/74/13/568847413.db2.gz UHTGJRLKEMQTEK-IPVOUAOMSA-N 0 2 429.973 5.164 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)cc1Cl ZINC000101650553 568847428 /nfs/dbraw/zinc/84/74/28/568847428.db2.gz LUYOLLBGIJGUBR-YPYXJLKGSA-N 0 2 429.973 5.362 40 30 IKEBLN Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2ccccc2F)C(=O)N1CC(C)C ZINC000102961270 568900391 /nfs/dbraw/zinc/90/03/91/568900391.db2.gz SMWHTHHULFQKPC-YXKKDJNZSA-N 0 2 427.545 5.059 40 30 IKEBLN Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1CC(C)C ZINC000102961270 568900404 /nfs/dbraw/zinc/90/04/04/568900404.db2.gz SMWHTHHULFQKPC-YXKKDJNZSA-N 0 2 427.545 5.059 40 30 IKEBLN CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(C)cc([N+](=O)[O-])c4O)c3)nc2c1 ZINC000038180040 569262194 /nfs/dbraw/zinc/26/21/94/569262194.db2.gz LTJXEVZOTRRJBI-JOBSNELWSA-N 0 2 429.476 6.681 40 30 IKEBLN O/N=C(C(=N\N=C(C(=N/O)/c1ccccc1)\c1ccccc1)/c1ccccc1)\c1ccccc1 ZINC000256055469 569275011 /nfs/dbraw/zinc/27/50/11/569275011.db2.gz HYRFZPMJBRICST-GPWBUVJASA-N 0 2 446.510 5.637 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650557 524743962 /nfs/dbraw/zinc/74/39/62/524743962.db2.gz ADBHVOUOPKXOLE-RSTPCFTMSA-N 0 2 429.973 5.362 40 30 IKEBLN O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1Cl ZINC000085409838 526834293 /nfs/dbraw/zinc/83/42/93/526834293.db2.gz REPMWPWILFOHQX-AWEZNQCLSA-N 0 2 437.329 5.294 40 30 IKEBLN CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Cl)c(O)c(Br)c3)S2)cc1 ZINC000034835058 555510079 /nfs/dbraw/zinc/51/00/79/555510079.db2.gz RYZREASCUNZZFH-DHDCSXOGSA-N 0 2 437.746 5.262 40 30 IKEBLN Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc1)N2 ZINC000408935109 556528200 /nfs/dbraw/zinc/52/82/00/556528200.db2.gz GTFIQLBGUIBNKM-OOXWVHJOSA-N 0 2 425.488 6.186 40 30 IKEBLN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccccc2C(F)(F)F)c1O ZINC000016450170 556609298 /nfs/dbraw/zinc/60/92/98/556609298.db2.gz OGPOJHAYTINJQW-RPPGKUMJSA-N 0 2 434.801 6.314 40 30 IKEBLN CCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1 ZINC000016609901 556617354 /nfs/dbraw/zinc/61/73/54/556617354.db2.gz PIJOSSNLLJVUFA-AFUMVMLFSA-N 0 2 437.883 5.644 40 30 IKEBLN CCCCOC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 ZINC000016638955 556619435 /nfs/dbraw/zinc/61/94/35/556619435.db2.gz PCGROMWVFISURP-YZSQISJMSA-N 0 2 432.476 5.599 40 30 IKEBLN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cc(Cl)cc(Cl)c2O)cc1 ZINC000016920323 556649136 /nfs/dbraw/zinc/64/91/36/556649136.db2.gz LAGMNEWJJIXYGR-FMCGGJTJSA-N 0 2 435.332 5.559 40 30 IKEBLN O=[N+]([O-])c1ccc2c(ccc(O)c2/C=N/c2ccc(-c3nc4ccccc4o3)c(O)c2)c1 ZINC000000793792 556695430 /nfs/dbraw/zinc/69/54/30/556695430.db2.gz DXTSCHPSNZUAKP-DHRITJCHSA-N 0 2 425.400 5.718 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(N(C)C)cc3)sc1C2 ZINC000409055455 556758473 /nfs/dbraw/zinc/75/84/73/556758473.db2.gz IQQNUHFTFLCSTJ-SSDVNMTOSA-N 0 2 428.355 5.302 40 30 IKEBLN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)c1O ZINC000006600352 556837744 /nfs/dbraw/zinc/83/77/44/556837744.db2.gz PVTYCQAWDJVJCO-WYMPLXKRSA-N 0 2 433.420 5.272 40 30 IKEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408814869 556865578 /nfs/dbraw/zinc/86/55/78/556865578.db2.gz WJMBTNZNZJIZOM-XSFVSMFZSA-N 0 2 446.890 5.033 40 30 IKEBLN Cc1ccc(/N=C2\S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000408909787 556887548 /nfs/dbraw/zinc/88/75/48/556887548.db2.gz DZZXOFFECFPLQQ-QMSJJHEMSA-N 0 2 445.500 5.726 40 30 IKEBLN O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1CCc1ccccc1 ZINC000408911783 556888467 /nfs/dbraw/zinc/88/84/67/556888467.db2.gz OIKHXKSOTZVSHY-FTJNEJEMSA-N 0 2 445.500 5.147 40 30 IKEBLN COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1O ZINC000408938679 556897339 /nfs/dbraw/zinc/89/73/39/556897339.db2.gz RCBYDLLMIQRFFW-SKKTVYBZSA-N 0 2 441.487 5.886 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3cccc(OC)c3OC)sc1C2 ZINC000409046749 556929275 /nfs/dbraw/zinc/92/92/75/556929275.db2.gz LWGYBAJLWRDSPF-LSHDLFTRSA-N 0 2 445.338 5.253 40 30 IKEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000408531852 557031939 /nfs/dbraw/zinc/03/19/39/557031939.db2.gz HJFDYKNWZJERKH-QWZNLYDNSA-N 0 2 425.448 5.012 40 30 IKEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000408535366 557032653 /nfs/dbraw/zinc/03/26/53/557032653.db2.gz NUELQQUAOXYLPP-SSRKWXPQSA-N 0 2 425.448 5.012 40 30 IKEBLN CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)O ZINC000100503720 557262754 /nfs/dbraw/zinc/26/27/54/557262754.db2.gz MUDPWZRGYHRPDQ-JOCHJYFZSA-N 0 2 430.626 6.627 40 30 IKEBLN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650587 568847351 /nfs/dbraw/zinc/84/73/51/568847351.db2.gz VMKABKOQEAYYRU-DRGFOCDESA-N 0 2 429.973 5.362 40 30 IKEBLN Cc1cc(Cl)ccc1/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000101651088 568847454 /nfs/dbraw/zinc/84/74/54/568847454.db2.gz MPZRUZNDUQKCIE-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cc(Cl)ccc1/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000101651088 568847457 /nfs/dbraw/zinc/84/74/57/568847457.db2.gz MPZRUZNDUQKCIE-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4cccc(C)c4)cc3)SC2=N)s1 ZINC000107796708 569262369 /nfs/dbraw/zinc/26/23/69/569262369.db2.gz ZLBKWVKIKPLISO-STZOPLDQSA-N 0 2 435.574 5.406 40 30 IKEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O ZINC000003162518 569441027 /nfs/dbraw/zinc/44/10/27/569441027.db2.gz XFMBZTBYKOFHGE-AUEPDCJTSA-N 0 2 428.231 6.166 40 30 IKEBLN Cc1ccc(N=Nc2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2)cc1 ZINC000408537289 555770077 /nfs/dbraw/zinc/77/00/77/555770077.db2.gz UYSRETUGMHVLTD-CMKLALOZSA-N 0 2 443.438 5.151 40 30 IKEBLN O=C(Nc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1)c1ccc(Cl)cc1Cl ZINC000016384141 556604307 /nfs/dbraw/zinc/60/43/07/556604307.db2.gz KZIADDGUWPHNDB-FOKLQQMPSA-N 0 2 430.247 5.610 40 30 IKEBLN COc1ccc(N=Cc2c(CSc3ccc(Cl)cc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000013923843 556661843 /nfs/dbraw/zinc/66/18/43/556661843.db2.gz IGKBMPWOHFWLLO-CVKSISIWSA-N 0 2 449.963 6.283 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3cccc([N+](=O)[O-])c3)sc1C2 ZINC000409038792 556748992 /nfs/dbraw/zinc/74/89/92/556748992.db2.gz BERJOHOVAULBHE-AWQFTUOYSA-N 0 2 430.283 5.144 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3cccc4ccccc34)sc1C2 ZINC000409045620 556755393 /nfs/dbraw/zinc/75/53/93/556755393.db2.gz GSMSVRQAGJXQSN-WYMPLXKRSA-N 0 2 435.346 6.389 40 30 IKEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408804394 556860242 /nfs/dbraw/zinc/86/02/42/556860242.db2.gz FJNCXNAKVAJGMW-XSFVSMFZSA-N 0 2 446.890 5.033 40 30 IKEBLN C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408873821 556875797 /nfs/dbraw/zinc/87/57/97/556875797.db2.gz XEHFUEMNQQYANE-ANVNVQHLSA-N 0 2 437.521 5.483 40 30 IKEBLN C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408914794 556889782 /nfs/dbraw/zinc/88/97/82/556889782.db2.gz XSKBYCKJUVVCKE-SRFBBOOGSA-N 0 2 445.500 5.666 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc([N+](=O)[O-])cc3)sc1C2 ZINC000409046732 556929301 /nfs/dbraw/zinc/92/93/01/556929301.db2.gz LSJWYUMLNPBUGL-AWQFTUOYSA-N 0 2 430.283 5.144 40 30 IKEBLN COc1ccc(/C=N/c2nc3c(s2)Cc2c-3c(OC)ccc2Br)c(OC)c1 ZINC000409048684 556932054 /nfs/dbraw/zinc/93/20/54/556932054.db2.gz UMYYIJDJNPOKFD-LSHDLFTRSA-N 0 2 445.338 5.253 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(C)c([N+](=O)[O-])c3)sc1C2 ZINC000409060426 556937304 /nfs/dbraw/zinc/93/73/04/556937304.db2.gz ZVZBHFHWKLZNSH-ZVBGSRNCSA-N 0 2 444.310 5.453 40 30 IKEBLN Cc1ccc(N=Nc2ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000408534830 557032583 /nfs/dbraw/zinc/03/25/83/557032583.db2.gz MQCHFRWKJYSVHF-LSTNGTEHSA-N 0 2 439.475 5.320 40 30 IKEBLN N#Cc1c(/N=C/c2ccc(O)c(Br)c2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000408723189 557136709 /nfs/dbraw/zinc/13/67/09/557136709.db2.gz ONQYKVYQELTWLT-JFLMPSFJSA-N 0 2 443.300 6.704 40 30 IKEBLN N#Cc1c2c(sc1/N=C/c1cc(Cl)cc(I)c1O)CCCC2 ZINC000408739913 557148605 /nfs/dbraw/zinc/14/86/05/557148605.db2.gz GIVUYNGWFJRLPX-DNTJNYDQSA-N 0 2 442.709 5.213 40 30 IKEBLN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4O)o3)S2)cc1 ZINC000408761137 557175555 /nfs/dbraw/zinc/17/55/55/557175555.db2.gz IEWNTXMJKZXKID-NDENLUEZSA-N 0 2 435.461 5.014 40 30 IKEBLN O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Cl)cc([N+](=O)[O-])c1O ZINC000059566842 557824329 /nfs/dbraw/zinc/82/43/29/557824329.db2.gz RYFUTQRQGGMDHC-XGICHPGQSA-N 0 2 444.683 5.152 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c(C)c1 ZINC000101650312 568847111 /nfs/dbraw/zinc/84/71/11/568847111.db2.gz NADKLLGITJNRKU-CLXZYQIKSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c(C)c1 ZINC000101650312 568847112 /nfs/dbraw/zinc/84/71/12/568847112.db2.gz NADKLLGITJNRKU-CLXZYQIKSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650395 568847209 /nfs/dbraw/zinc/84/72/09/568847209.db2.gz XNTFTYOLBWDIFT-CULCSUMMSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650395 568847212 /nfs/dbraw/zinc/84/72/12/568847212.db2.gz XNTFTYOLBWDIFT-CULCSUMMSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)cc1Cl ZINC000101650965 568847330 /nfs/dbraw/zinc/84/73/30/568847330.db2.gz QONBAJUSZBELBL-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)cc1Cl ZINC000101650965 568847331 /nfs/dbraw/zinc/84/73/31/568847331.db2.gz QONBAJUSZBELBL-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cc(Cl)ccc1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650567 568847430 /nfs/dbraw/zinc/84/74/30/568847430.db2.gz YKQPQEGEUVQORP-RSTPCFTMSA-N 0 2 429.973 5.362 40 30 IKEBLN Cc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2cc(Cl)ccc2C)C(=O)N1C ZINC000101650968 568847433 /nfs/dbraw/zinc/84/74/33/568847433.db2.gz PFGLRXSZRQRWKZ-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N1C ZINC000101650968 568847435 /nfs/dbraw/zinc/84/74/35/568847435.db2.gz PFGLRXSZRQRWKZ-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN O=C(Nc1ccccc1)C1=C(NCc2ccccc2)S[C@@H](Cc2ccccc2Cl)C1=O ZINC000100265941 568852471 /nfs/dbraw/zinc/85/24/71/568852471.db2.gz KASPDTZQNZJMHV-NRFANRHFSA-N 0 2 448.975 5.207 40 30 IKEBLN O=C(Nc1ccccc1)C1=C(NCc2ccccc2)SC(Cc2ccccc2Cl)C1=O ZINC000100265941 568852472 /nfs/dbraw/zinc/85/24/72/568852472.db2.gz KASPDTZQNZJMHV-NRFANRHFSA-N 0 2 448.975 5.207 40 30 IKEBLN O=C(Nc1ccccc1)c1c(O)c(Cc2ccccc2Cl)sc1NCc1ccccc1 ZINC000100265941 568852473 /nfs/dbraw/zinc/85/24/73/568852473.db2.gz KASPDTZQNZJMHV-NRFANRHFSA-N 0 2 448.975 5.207 40 30 IKEBLN O=C(O)Oc1cccc(/C=C2/S/C(=N/Cc3ccccc3)N(C3CCCCC3)C2=O)c1 ZINC000028640860 568864569 /nfs/dbraw/zinc/86/45/69/568864569.db2.gz YAGLYSNBIHAEMK-DIRPYQRSSA-N 0 2 436.533 5.549 40 30 IKEBLN CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000108182755 569262473 /nfs/dbraw/zinc/26/24/73/569262473.db2.gz KGDWKBPGNZQSHO-OQKWZONESA-N 0 2 438.499 5.231 40 30 IKEBLN CCCCCCCCCCCCCCCCCc1cc(=O)oc2c(F)c(O)c(F)cc12 ZINC000095696906 519999391 /nfs/dbraw/zinc/99/93/91/519999391.db2.gz NPAXHBPKJZIWIO-UHFFFAOYSA-N 0 2 436.583 8.191 40 30 IKEBLN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cc([N+](=O)[O-])c(O)cc1Cl ZINC000036237485 520270007 /nfs/dbraw/zinc/27/00/07/520270007.db2.gz UTEVFRQZRBWQID-XMMPIXPASA-N 0 2 448.906 6.417 40 30 IKEBLN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc([N+](=O)[O-])c(O)cc1Cl ZINC000036237483 520270786 /nfs/dbraw/zinc/27/07/86/520270786.db2.gz UTEVFRQZRBWQID-DEOSSOPVSA-N 0 2 448.906 6.417 40 30 IKEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1C ZINC000101650329 524606187 /nfs/dbraw/zinc/60/61/87/524606187.db2.gz UTYYNJRBLVOJKE-XGTYDZQNSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1C ZINC000101650329 524606200 /nfs/dbraw/zinc/60/62/00/524606200.db2.gz UTYYNJRBLVOJKE-XGTYDZQNSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)cc1Cl ZINC000101650961 525089855 /nfs/dbraw/zinc/08/98/55/525089855.db2.gz QONBAJUSZBELBL-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)cc1Cl ZINC000101650961 525089865 /nfs/dbraw/zinc/08/98/65/525089865.db2.gz QONBAJUSZBELBL-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1Cl ZINC000101650374 525089943 /nfs/dbraw/zinc/08/99/43/525089943.db2.gz FDHXRBRTKSXVSE-UAFKWENTSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1Cl ZINC000101650374 525089955 /nfs/dbraw/zinc/08/99/55/525089955.db2.gz FDHXRBRTKSXVSE-UAFKWENTSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1ccc(/N=C2\S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1 ZINC000408911138 556495900 /nfs/dbraw/zinc/49/59/00/556495900.db2.gz JAGDLISUVCINPU-QMSJJHEMSA-N 0 2 445.500 5.413 40 30 IKEBLN Cc1cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c(O)c([N+](=O)[O-])c1 ZINC000032114625 556531168 /nfs/dbraw/zinc/53/11/68/556531168.db2.gz IUTVBZOQDOKDPJ-DHRITJCHSA-N 0 2 429.432 5.666 40 30 IKEBLN CC[C@@H](C)O[P@@](=O)(O[C@@H](C)CC)[C@H](c1cccc(Br)c1)C(C#N)C#N ZINC000016102146 556583002 /nfs/dbraw/zinc/58/30/02/556583002.db2.gz NKOFMRPMDSNOGU-OEFGXJRVSA-N 0 2 427.279 5.977 40 30 IKEBLN CC[C@@H](C)O[P@](=O)(O[C@@H](C)CC)[C@H](c1cccc(Br)c1)C(C#N)C#N ZINC000016102146 556583003 /nfs/dbraw/zinc/58/30/03/556583003.db2.gz NKOFMRPMDSNOGU-OEFGXJRVSA-N 0 2 427.279 5.977 40 30 IKEBLN Cc1cc(/C=N/c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(O)c([N+](=O)[O-])c1 ZINC000016267615 556595865 /nfs/dbraw/zinc/59/58/65/556595865.db2.gz WWTSLEJFMRAPHO-CVKSISIWSA-N 0 2 431.492 5.909 40 30 IKEBLN CCOC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1 ZINC000016687802 556625747 /nfs/dbraw/zinc/62/57/47/556625747.db2.gz TXDWURXABAFTBA-AFUMVMLFSA-N 0 2 438.867 5.472 40 30 IKEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4ccc(F)cc4)cc3)SC2=N)s1 ZINC000135843119 556721197 /nfs/dbraw/zinc/72/11/97/556721197.db2.gz VGVYKRXCCGZXRO-ANFUGJHOSA-N 0 2 439.537 5.236 40 30 IKEBLN CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc([N+](=O)[O-])c1O ZINC000409209255 556998228 /nfs/dbraw/zinc/99/82/28/556998228.db2.gz IJQSTGDCNVEPBF-HZZGJGATSA-N 0 2 427.526 5.534 40 30 IKEBLN Cc1ccc(N=Nc2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)cc1 ZINC000408537372 557033385 /nfs/dbraw/zinc/03/33/85/557033385.db2.gz VOAWKYRMZOMBMZ-LSTNGTEHSA-N 0 2 439.475 5.320 40 30 IKEBLN Cc1ccc(NN=C2C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 ZINC000100530616 557115105 /nfs/dbraw/zinc/11/51/05/557115105.db2.gz MHSBDNBGCKEARU-WEMUOSSPSA-N 0 2 437.528 5.338 40 30 IKEBLN CC[C@@H](C)O[P@@](=O)(O[C@@H](C)CC)[C@@H](c1cccc(Br)c1)C(C#N)C#N ZINC000004016318 557530495 /nfs/dbraw/zinc/53/04/95/557530495.db2.gz NKOFMRPMDSNOGU-BMMNMRHSSA-N 0 2 427.279 5.977 40 30 IKEBLN CC[C@@H](C)O[P@](=O)(O[C@@H](C)CC)[C@@H](c1cccc(Br)c1)C(C#N)C#N ZINC000004016318 557530497 /nfs/dbraw/zinc/53/04/97/557530497.db2.gz NKOFMRPMDSNOGU-BMMNMRHSSA-N 0 2 427.279 5.977 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)CC1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650378 568847227 /nfs/dbraw/zinc/84/72/27/568847227.db2.gz MQLYADJYKHEJQJ-IHIJCHFRSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650378 568847230 /nfs/dbraw/zinc/84/72/30/568847230.db2.gz MQLYADJYKHEJQJ-IHIJCHFRSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)CC1S/C(=N/c2ccc(Cl)cc2C)N(C)C1=O ZINC000101651066 568847322 /nfs/dbraw/zinc/84/73/22/568847322.db2.gz POZGPPLNQNWARJ-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N/c2ccc(Cl)cc2C)N(C)C1=O ZINC000101651066 568847323 /nfs/dbraw/zinc/84/73/23/568847323.db2.gz POZGPPLNQNWARJ-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2cc(Cl)ccc2C)C(=O)N1C ZINC000101650975 568847358 /nfs/dbraw/zinc/84/73/58/568847358.db2.gz PFGLRXSZRQRWKZ-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N1C ZINC000101650975 568847359 /nfs/dbraw/zinc/84/73/59/568847359.db2.gz PFGLRXSZRQRWKZ-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3F)C(=O)N2CC(C)C)cc1C ZINC000102961086 568900439 /nfs/dbraw/zinc/90/04/39/568900439.db2.gz CMXAGOVCKWZHEI-ZPKJPUMHSA-N 0 2 427.545 5.059 40 30 IKEBLN Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2CC(C)C)cc1C ZINC000102961086 568900442 /nfs/dbraw/zinc/90/04/42/568900442.db2.gz CMXAGOVCKWZHEI-ZPKJPUMHSA-N 0 2 427.545 5.059 40 30 IKEBLN O=C(Oc1ccccc1/C=N/c1cc([N+](=O)[O-])ccc1O)c1ccccc1Br ZINC000000727519 569211005 /nfs/dbraw/zinc/21/10/05/569211005.db2.gz FCOKMKWFLZBPJS-WSDLNYQXSA-N 0 2 441.237 5.033 40 30 IKEBLN O=C(Nc1cc(Cl)c(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Cl)c1ccccc1 ZINC000003075010 569439855 /nfs/dbraw/zinc/43/98/55/569439855.db2.gz PEMWTOAYVFESNQ-FOKLQQMPSA-N 0 2 430.247 5.610 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c(C)c1 ZINC000101650317 525089811 /nfs/dbraw/zinc/08/98/11/525089811.db2.gz NADKLLGITJNRKU-XGTYDZQNSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c(C)c1 ZINC000101650317 525089819 /nfs/dbraw/zinc/08/98/19/525089819.db2.gz NADKLLGITJNRKU-XGTYDZQNSA-N 0 2 436.364 5.200 40 30 IKEBLN O=C(CC1S/C(=N/C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000001098959 555628523 /nfs/dbraw/zinc/62/85/23/555628523.db2.gz YKRFKKVQHCNZTG-FXFSXJFASA-N 0 2 431.577 5.120 40 30 IKEBLN O=C(C[C@@H]1S/C(=N/C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000001098959 555628529 /nfs/dbraw/zinc/62/85/29/555628529.db2.gz YKRFKKVQHCNZTG-FXFSXJFASA-N 0 2 431.577 5.120 40 30 IKEBLN Cc1ccc(Sc2oc(/C=N/c3cc([N+](=O)[O-])ccc3O)cc2Br)cc1 ZINC000408908443 556493691 /nfs/dbraw/zinc/49/36/91/556493691.db2.gz CMWSQYRTYXNVLW-KEBDBYFISA-N 0 2 433.283 5.866 40 30 IKEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1O ZINC000032114810 556531146 /nfs/dbraw/zinc/53/11/46/556531146.db2.gz VXUAEDHNIHMZIK-PGGKNCGUSA-N 0 2 429.766 5.791 40 30 IKEBLN COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1O ZINC000408938677 556537348 /nfs/dbraw/zinc/53/73/48/556537348.db2.gz RCBYDLLMIQRFFW-CMSXCWRSSA-N 0 2 441.487 5.886 40 30 IKEBLN COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1O ZINC000408938678 556537493 /nfs/dbraw/zinc/53/74/93/556537493.db2.gz RCBYDLLMIQRFFW-JDTUQCDQSA-N 0 2 441.487 5.886 40 30 IKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1 ZINC000016431020 556607436 /nfs/dbraw/zinc/60/74/36/556607436.db2.gz LCHXCIILDVDBTD-IOXBOXJCSA-N 0 2 449.291 5.555 40 30 IKEBLN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2cccc(C(F)(F)F)c2)c1O ZINC000016450169 556609287 /nfs/dbraw/zinc/60/92/87/556609287.db2.gz HQLNLBGKDXIETJ-RPPGKUMJSA-N 0 2 434.801 6.314 40 30 IKEBLN O=C(Nc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1Br)c1ccccc1 ZINC000016476815 556610719 /nfs/dbraw/zinc/61/07/19/556610719.db2.gz GEYXZFIJFXNRHE-WSDLNYQXSA-N 0 2 440.253 5.066 40 30 IKEBLN CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409039707 556750469 /nfs/dbraw/zinc/75/04/69/556750469.db2.gz RXOSGWXLOORKQA-UHFFFAOYSA-N 0 2 438.524 5.006 40 30 IKEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cc5ccccc5cc4O)nc3c2)c1O ZINC000003116158 556756491 /nfs/dbraw/zinc/75/64/91/556756491.db2.gz FYBGKTNWTKNJOI-DHRITJCHSA-N 0 2 425.400 5.718 40 30 IKEBLN Cc1cc(/C=N/c2ccccc2S)c(C)n1-c1ccc(I)cc1 ZINC000408771436 556846937 /nfs/dbraw/zinc/84/69/37/556846937.db2.gz GKLPBWHJWCBINY-CIAFOILYSA-N 0 2 432.330 5.738 40 30 IKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1 ZINC000008927125 556852481 /nfs/dbraw/zinc/85/24/81/556852481.db2.gz NSAPWOWRAQXBIQ-SSDVNMTOSA-N 0 2 438.237 5.622 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(C(C)C)cc3)sc1C2 ZINC000409047641 556931521 /nfs/dbraw/zinc/93/15/21/556931521.db2.gz PCHRALDQPPDHPV-FOKLQQMPSA-N 0 2 427.367 6.359 40 30 IKEBLN CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc([N+](=O)[O-])c1O ZINC000409209256 556998215 /nfs/dbraw/zinc/99/82/15/556998215.db2.gz IJQSTGDCNVEPBF-REMUQMNCSA-N 0 2 427.526 5.534 40 30 IKEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(N=Nc2ccccc2)cc1 ZINC000408534867 557032688 /nfs/dbraw/zinc/03/26/88/557032688.db2.gz MSOQNJXMIDHVKS-YOROTWAESA-N 0 2 445.866 5.357 40 30 IKEBLN Cc1ccc(N=Nc2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)cc1 ZINC000408537371 557033311 /nfs/dbraw/zinc/03/33/11/557033311.db2.gz VOAWKYRMZOMBMZ-HSGJDDQRSA-N 0 2 439.475 5.320 40 30 IKEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408809490 557221004 /nfs/dbraw/zinc/22/10/04/557221004.db2.gz ODJIZWGZWRYXMO-XMHGGMMESA-N 0 2 446.890 5.033 40 30 IKEBLN CCCCCCCCNC(=O)C[C@H]1SC(=NN=C(C)c2ccc(Cl)cc2)NC1=O ZINC000100951502 557279647 /nfs/dbraw/zinc/27/96/47/557279647.db2.gz JEIVXSOYTCQRJY-BFTFCADCSA-N 0 2 437.009 5.359 40 30 IKEBLN CCCCCCCCNC(=O)CC1SC(=NN=C(C)c2ccc(Cl)cc2)NC1=O ZINC000100951502 557279652 /nfs/dbraw/zinc/27/96/52/557279652.db2.gz JEIVXSOYTCQRJY-BFTFCADCSA-N 0 2 437.009 5.359 40 30 IKEBLN CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(C)cc([N+](=O)[O-])c4O)cc3)nc2c1 ZINC000017096457 557476663 /nfs/dbraw/zinc/47/66/63/557476663.db2.gz HEVHLVJXJRYLGI-HEOQCTJZSA-N 0 2 429.476 6.681 40 30 IKEBLN O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000015227104 569261650 /nfs/dbraw/zinc/26/16/50/569261650.db2.gz XKUXCMKWFVKEJA-WUXMJOGZSA-N 0 2 434.131 5.897 40 30 IKEBLN N=C1SC(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(O)=C1c1nccs1 ZINC000033370705 569261769 /nfs/dbraw/zinc/26/17/69/569261769.db2.gz SNIYITLQLFPRSF-JKHCLMFGSA-N 0 2 431.882 5.383 40 30 IKEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4cccc(F)c4)cc3)SC2=N)s1 ZINC000034719486 569261959 /nfs/dbraw/zinc/26/19/59/569261959.db2.gz DDPDKDJLQZUFOO-FDKCTOBMSA-N 0 2 439.537 5.236 40 30 IKEBLN CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(C)cc([N+](=O)[O-])c4O)c3)nc2c1 ZINC000038180041 569262186 /nfs/dbraw/zinc/26/21/86/569262186.db2.gz LTJXEVZOTRRJBI-HEOQCTJZSA-N 0 2 429.476 6.681 40 30 IKEBLN CCOc1cc(/C=N\c2nc3c(s2)Cc2cc(OC)ccc2-3)cc(Br)c1O ZINC000103583906 569262255 /nfs/dbraw/zinc/26/22/55/569262255.db2.gz GPRTVQKJQYWQKK-YVNNLAQVSA-N 0 2 445.338 5.340 40 30 IKEBLN COc1cccc(-c2nc(SCn3c4ccccc4sc3=S)[nH]c(=O)c2C#N)c1 ZINC000009667825 569297565 /nfs/dbraw/zinc/29/75/65/569297565.db2.gz KSNLLEQWFFFRBX-UHFFFAOYSA-N 0 2 438.559 5.225 40 30 IKEBLN CCc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Cl)c4O)ccc3O)nc2c1 ZINC000003032420 569437830 /nfs/dbraw/zinc/43/78/30/569437830.db2.gz ZSTGTMNDNXJVAT-OPEKNORGSA-N 0 2 427.287 6.526 40 30 IKEBLN Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2ccccc2F)C(=O)N1CC(C)C ZINC000102961268 524244810 /nfs/dbraw/zinc/24/48/10/524244810.db2.gz SMWHTHHULFQKPC-HGFVNXKRSA-N 0 2 427.545 5.059 40 30 IKEBLN Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2ccccc2F)C(=O)N1CC(C)C ZINC000102961268 524244825 /nfs/dbraw/zinc/24/48/25/524244825.db2.gz SMWHTHHULFQKPC-HGFVNXKRSA-N 0 2 427.545 5.059 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)cc1Cl ZINC000101650550 525091530 /nfs/dbraw/zinc/09/15/30/525091530.db2.gz LUYOLLBGIJGUBR-FOFUNRBPSA-N 0 2 429.973 5.362 40 30 IKEBLN Cc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3F)C(=O)N2CC(C)C)cc1C ZINC000013098531 525971553 /nfs/dbraw/zinc/97/15/53/525971553.db2.gz CMXAGOVCKWZHEI-XMVGPFMNSA-N 0 2 427.545 5.059 40 30 IKEBLN Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2CC(C)C)cc1C ZINC000013098531 525971561 /nfs/dbraw/zinc/97/15/61/525971561.db2.gz CMXAGOVCKWZHEI-XMVGPFMNSA-N 0 2 427.545 5.059 40 30 IKEBLN O=C(Nc1ccccc1)C1=C(NCc2ccccc2)S[C@H](Cc2ccccc2Cl)C1=O ZINC000044138799 527390197 /nfs/dbraw/zinc/39/01/97/527390197.db2.gz KASPDTZQNZJMHV-OAQYLSRUSA-N 0 2 448.975 5.207 40 30 IKEBLN O=C(Nc1ccccc1)C1=C(NCc2ccccc2)SC(Cc2ccccc2Cl)C1=O ZINC000044138799 527390207 /nfs/dbraw/zinc/39/02/07/527390207.db2.gz KASPDTZQNZJMHV-OAQYLSRUSA-N 0 2 448.975 5.207 40 30 IKEBLN O=C(Nc1ccccc1)c1c(O)c(Cc2ccccc2Cl)sc1NCc1ccccc1 ZINC000044138799 527390213 /nfs/dbraw/zinc/39/02/13/527390213.db2.gz KASPDTZQNZJMHV-OAQYLSRUSA-N 0 2 448.975 5.207 40 30 IKEBLN CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc(O)c(-c3nc4ccccc4s3)c2)c1O ZINC000016688220 556626016 /nfs/dbraw/zinc/62/60/16/556626016.db2.gz LMQPPHVBSGAURI-FMCGGJTJSA-N 0 2 435.461 5.432 40 30 IKEBLN CCOc1cc(/C=N/c2nc3c(s2)Cc2cc(OC)ccc2-3)cc(Br)c1O ZINC000018168089 556685535 /nfs/dbraw/zinc/68/55/35/556685535.db2.gz GPRTVQKJQYWQKK-LSHDLFTRSA-N 0 2 445.338 5.340 40 30 IKEBLN O=[N+]([O-])c1ccc2c(ccc(O)c2/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c1 ZINC000000793787 556695484 /nfs/dbraw/zinc/69/54/84/556695484.db2.gz IVWYMGBDTDXPJO-DHRITJCHSA-N 0 2 425.400 5.718 40 30 IKEBLN O=C(Nc1nc(-c2ccccc2)cs1)C(N=Nc1ccccc1)C(=O)c1ccccc1 ZINC000002075456 556799036 /nfs/dbraw/zinc/79/90/36/556799036.db2.gz VFHXAXBDXWKNHW-SGWCAAJKSA-N 0 2 426.501 5.100 40 30 IKEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000408531850 557031958 /nfs/dbraw/zinc/03/19/58/557031958.db2.gz HJFDYKNWZJERKH-HAHGTXQASA-N 0 2 425.448 5.012 40 30 IKEBLN Cc1ccc(N=Nc2ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000408534828 557032674 /nfs/dbraw/zinc/03/26/74/557032674.db2.gz MQCHFRWKJYSVHF-HSGJDDQRSA-N 0 2 439.475 5.320 40 30 IKEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000408535365 557032721 /nfs/dbraw/zinc/03/27/21/557032721.db2.gz NUELQQUAOXYLPP-BKOKDNAXSA-N 0 2 425.448 5.012 40 30 IKEBLN Cc1ccc(N=Nc2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4C)C3=O)cc2)cc1 ZINC000408537462 557033298 /nfs/dbraw/zinc/03/32/98/557033298.db2.gz VPCKXHGCASLWHQ-VFGCCNOKSA-N 0 2 439.475 5.320 40 30 IKEBLN Cc1ccccc1NN=C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 ZINC000100530619 557115127 /nfs/dbraw/zinc/11/51/27/557115127.db2.gz KLYQHVASGGCTIR-WEMUOSSPSA-N 0 2 437.528 5.338 40 30 IKEBLN Cc1cc2ccccc2c(/N=C\c2cc(Br)cc(Br)c2O)c1C#N ZINC000100133770 557241903 /nfs/dbraw/zinc/24/19/03/557241903.db2.gz NHWRJSZLHORWDI-RMORIDSASA-N 0 2 444.126 6.001 40 30 IKEBLN O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000100331244 557257701 /nfs/dbraw/zinc/25/77/01/557257701.db2.gz VPMSMQTXADUFCU-UBFHDEFQSA-N 0 2 445.327 6.096 40 30 IKEBLN CCCCCCCCCCC=C1C(=O)C(=O)CC(Nc2ccc(NC(C)=O)cc2)C1=O ZINC000100393407 557259617 /nfs/dbraw/zinc/25/96/17/557259617.db2.gz RMMFQSSDYBDNDH-UHFFFAOYSA-N 0 2 426.557 5.826 40 30 biogenic,in-vitro IKEBLN Cc1ccc(-c2nc(N=NCc3cc([N+](=O)[O-])ccc3O)sc2-c2ccccc2)cc1 ZINC000059484294 557825319 /nfs/dbraw/zinc/82/53/19/557825319.db2.gz ZFKSRGWFXVNJFT-ZVHZXABRSA-N 0 2 430.489 5.845 40 30 IKEBLN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Br)cc(Cl)c1O ZINC000096640213 557838470 /nfs/dbraw/zinc/83/84/70/557838470.db2.gz BQKVPNODWHEEJH-IOXNKQMXSA-N 0 2 438.587 5.181 40 30 IKEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1 ZINC000101650308 568847174 /nfs/dbraw/zinc/84/71/74/568847174.db2.gz ZBLYCIJQJADOJS-XGTYDZQNSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1 ZINC000101650308 568847176 /nfs/dbraw/zinc/84/71/76/568847176.db2.gz ZBLYCIJQJADOJS-XGTYDZQNSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)cc1C ZINC000101650294 568847201 /nfs/dbraw/zinc/84/72/01/568847201.db2.gz XSXWAWOVUMWUCU-XGTYDZQNSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)cc1C ZINC000101650294 568847202 /nfs/dbraw/zinc/84/72/02/568847202.db2.gz XSXWAWOVUMWUCU-XGTYDZQNSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)c(C)c1 ZINC000101651096 568847403 /nfs/dbraw/zinc/84/74/03/568847403.db2.gz UHTGJRLKEMQTEK-RWUVGJFLSA-N 0 2 429.973 5.164 40 30 IKEBLN Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)c(C)c1 ZINC000101651096 568847406 /nfs/dbraw/zinc/84/74/06/568847406.db2.gz UHTGJRLKEMQTEK-RWUVGJFLSA-N 0 2 429.973 5.164 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)cc1Cl ZINC000101651076 568847494 /nfs/dbraw/zinc/84/74/94/568847494.db2.gz RSCVEDWESTWIIO-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)cc1Cl ZINC000101651076 568847497 /nfs/dbraw/zinc/84/74/97/568847497.db2.gz RSCVEDWESTWIIO-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)cc1C ZINC000101650288 568847736 /nfs/dbraw/zinc/84/77/36/568847736.db2.gz XSXWAWOVUMWUCU-CLXZYQIKSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)cc1C ZINC000101650288 568847739 /nfs/dbraw/zinc/84/77/39/568847739.db2.gz XSXWAWOVUMWUCU-CLXZYQIKSA-N 0 2 436.364 5.200 40 30 IKEBLN Oc1cc(Br)c(/N=C/c2cc(Cl)cc(Cl)c2O)c(Br)c1 ZINC000038162389 569262127 /nfs/dbraw/zinc/26/21/27/569262127.db2.gz VNYAZDZBOLFQFE-BLLMUTORSA-N 0 2 439.918 5.680 40 30 IKEBLN Cc1ccc(Cl)cc1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650561 524744269 /nfs/dbraw/zinc/74/42/69/524744269.db2.gz ADBHVOUOPKXOLE-DRGFOCDESA-N 0 2 429.973 5.362 40 30 IKEBLN Oc1ccccc1-c1nc2ccccc2c(NN=Cc2cc(Cl)cc(Cl)c2O)n1 ZINC000013548698 526368937 /nfs/dbraw/zinc/36/89/37/526368937.db2.gz HPXVVJXUUSQALB-BHGWPJFGSA-N 0 2 425.275 5.461 40 30 IKEBLN Oc1ccccc1-c1nc2ccccc2c(N=NCc2cc(Cl)cc(Cl)c2O)n1 ZINC000013548698 526368945 /nfs/dbraw/zinc/36/89/45/526368945.db2.gz HPXVVJXUUSQALB-BHGWPJFGSA-N 0 2 425.275 5.461 40 30 IKEBLN O=[N+]([O-])c1ccc(O)c(C=Nc2ccc3[nH]c(-c4ccc(Cl)cc4Cl)nc3c2)c1 ZINC000000825643 555565207 /nfs/dbraw/zinc/56/52/07/555565207.db2.gz RWZUMZJLXYFMFL-AUEPDCJTSA-N 0 2 427.247 5.901 40 30 IKEBLN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2F)N1C1CCCCC1 ZINC000408855093 556444012 /nfs/dbraw/zinc/44/40/12/556444012.db2.gz DHJUSDSHZOFOKT-AQWOHROKSA-N 0 2 441.484 5.376 40 30 IKEBLN O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000408906882 556492333 /nfs/dbraw/zinc/49/23/33/556492333.db2.gz DWDJMNQUMZXNQQ-NFEGURHZSA-N 0 2 431.473 5.105 40 30 IKEBLN COc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1Br ZINC000016226581 556592692 /nfs/dbraw/zinc/59/26/92/556592692.db2.gz IBKXMTRPQNLHNX-YDZHTSKRSA-N 0 2 441.281 5.413 40 30 IKEBLN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccccc2N2CCCC2)c1O ZINC000016450172 556609230 /nfs/dbraw/zinc/60/92/30/556609230.db2.gz IILOUIWBXRYJMO-WGOQTCKBSA-N 0 2 435.911 5.895 40 30 IKEBLN O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1)c1ccco1 ZINC000016480955 556611651 /nfs/dbraw/zinc/61/16/51/556611651.db2.gz XRQPTDCGSSTARC-WGOQTCKBSA-N 0 2 441.443 5.487 40 30 IKEBLN COc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc([N+](=O)[O-])c1O ZINC000408978869 556634279 /nfs/dbraw/zinc/63/42/79/556634279.db2.gz NYVLPIZWGVOFDF-ZMOGYAJESA-N 0 2 437.521 6.231 40 30 IKEBLN C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408873823 556875821 /nfs/dbraw/zinc/87/58/21/556875821.db2.gz XEHFUEMNQQYANE-CUYFYIMPSA-N 0 2 437.521 5.483 40 30 IKEBLN C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408873825 556875888 /nfs/dbraw/zinc/87/58/88/556875888.db2.gz XEHFUEMNQQYANE-JADYIYTDSA-N 0 2 437.521 5.483 40 30 IKEBLN Cc1ccc(-c2nc(N=NCc3cc([N+](=O)[O-])ccc3O)sc2-c2ccccc2)cc1C ZINC000408974804 556905395 /nfs/dbraw/zinc/90/53/95/556905395.db2.gz HATNPWDFOOHVDK-AFUMVMLFSA-N 0 2 444.516 6.154 40 30 IKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(SC)cc3)sc1C2 ZINC000409046212 556930510 /nfs/dbraw/zinc/93/05/10/556930510.db2.gz JOVYACZKKGCKSY-UFFVCSGVSA-N 0 2 431.380 5.958 40 30 IKEBLN O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000409081632 556947634 /nfs/dbraw/zinc/94/76/34/556947634.db2.gz HGXLPQRSIUSTSJ-ZVERUENYSA-N 0 2 441.339 6.508 40 30 IKEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000408528409 557031214 /nfs/dbraw/zinc/03/12/14/557031214.db2.gz BDSCSDSCOXLEBH-BKOKDNAXSA-N 0 2 425.448 5.012 40 30 IKEBLN Cc1ccc(N=Nc2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4C)C3=O)cc2)cc1 ZINC000408537461 557033262 /nfs/dbraw/zinc/03/32/62/557033262.db2.gz VPCKXHGCASLWHQ-PSFBTJLASA-N 0 2 439.475 5.320 40 30 IKEBLN Cc1ccc(N=Nc2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4F)C3=O)cc2)cc1 ZINC000408537290 557033316 /nfs/dbraw/zinc/03/33/16/557033316.db2.gz UYSRETUGMHVLTD-DGVNZKBXSA-N 0 2 443.438 5.151 40 30 IKEBLN O=C(C1=C(O)C(=Cc2cc(Br)c(O)c(Br)c2)CC1)C(F)(F)F ZINC000408562784 557040568 /nfs/dbraw/zinc/04/05/68/557040568.db2.gz CENWFKWHQOJBKA-BPVQJAMASA-N 0 2 442.025 5.038 40 30 IKEBLN CCOc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc([N+](=O)[O-])c1O ZINC000409389081 557100530 /nfs/dbraw/zinc/10/05/30/557100530.db2.gz ZEAIQPAOMMLNHR-WYMPLXKRSA-N 0 2 433.376 5.434 40 30 IKEBLN CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(Cl)cc(Cl)c2O)ccc1O ZINC000408734814 557142353 /nfs/dbraw/zinc/14/23/53/557142353.db2.gz FEWIWOPCIOIDLG-BRJLIKDPSA-N 0 2 442.302 5.869 40 30 IKEBLN Cc1cc(/C=N/c2ccccc2S)c(C)n1-c1ccc(I)c(C)c1 ZINC000408788003 557206741 /nfs/dbraw/zinc/20/67/41/557206741.db2.gz BZGWUPKBGRWKQP-WSDLNYQXSA-N 0 2 446.357 6.046 40 30 IKEBLN Cc1cccc(C)c1NC(=O)CC1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O ZINC000101649784 568846777 /nfs/dbraw/zinc/84/67/77/568846777.db2.gz OFIBFYWBHLADLQ-OZZWHHLJSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N/c2cccc(Cl)c2Cl)N(C)C1=O ZINC000101649784 568846778 /nfs/dbraw/zinc/84/67/78/568846778.db2.gz OFIBFYWBHLADLQ-OZZWHHLJSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1Cl ZINC000101650369 568847101 /nfs/dbraw/zinc/84/71/01/568847101.db2.gz FDHXRBRTKSXVSE-KGWRKDBXSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1Cl ZINC000101650369 568847102 /nfs/dbraw/zinc/84/71/02/568847102.db2.gz FDHXRBRTKSXVSE-KGWRKDBXSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650392 568847119 /nfs/dbraw/zinc/84/71/19/568847119.db2.gz XNTFTYOLBWDIFT-IHIJCHFRSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650392 568847120 /nfs/dbraw/zinc/84/71/20/568847120.db2.gz XNTFTYOLBWDIFT-IHIJCHFRSA-N 0 2 440.327 5.031 40 30 IKEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c(C)c1 ZINC000101650998 568847422 /nfs/dbraw/zinc/84/74/22/568847422.db2.gz HVYSOYAEJUCZRW-RWUVGJFLSA-N 0 2 429.973 5.164 40 30 IKEBLN Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c(C)c1 ZINC000101650998 568847424 /nfs/dbraw/zinc/84/74/24/568847424.db2.gz HVYSOYAEJUCZRW-RWUVGJFLSA-N 0 2 429.973 5.164 40 30 IKEBLN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650580 568847479 /nfs/dbraw/zinc/84/74/79/568847479.db2.gz VMKABKOQEAYYRU-RSTPCFTMSA-N 0 2 429.973 5.362 40 30 IKEBLN Cc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3F)C(=O)N2CC(C)C)cc1C ZINC000102961090 568900340 /nfs/dbraw/zinc/90/03/40/568900340.db2.gz CMXAGOVCKWZHEI-KHUIZHDGSA-N 0 2 427.545 5.059 40 30 IKEBLN Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2CC(C)C)cc1C ZINC000102961090 568900341 /nfs/dbraw/zinc/90/03/41/568900341.db2.gz CMXAGOVCKWZHEI-KHUIZHDGSA-N 0 2 427.545 5.059 40 30 IKEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4cccc(F)c4)cc3)SC2=N)s1 ZINC000137548210 569262630 /nfs/dbraw/zinc/26/26/30/569262630.db2.gz DDPDKDJLQZUFOO-ANFUGJHOSA-N 0 2 439.537 5.236 40 30 IKEBLN O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000085409835 526833098 /nfs/dbraw/zinc/83/30/98/526833098.db2.gz REPMWPWILFOHQX-CQSZACIVSA-N 0 2 437.329 5.294 40 30 IKEBLN Cc1ccc(/N=C2\S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C2CCCCC2)cc1 ZINC000408915155 556500412 /nfs/dbraw/zinc/50/04/12/556500412.db2.gz XBSMGPDLMLVXCQ-NFEGURHZSA-N 0 2 437.521 5.546 40 30 IKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 ZINC000032114891 556531159 /nfs/dbraw/zinc/53/11/59/556531159.db2.gz JIELETWQNURCFP-PGGKNCGUSA-N 0 2 429.766 5.791 40 30 IKEBLN Cc1cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c(O)c([N+](=O)[O-])c1 ZINC000032115550 556531816 /nfs/dbraw/zinc/53/18/16/556531816.db2.gz DYYKDOYNDFGPRZ-YCPBAFNGSA-N 0 2 443.793 6.099 40 30 IKEBLN O=C(Nc1ccccc1)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc2c1CCCCCC2 ZINC000408969527 556580287 /nfs/dbraw/zinc/58/02/87/556580287.db2.gz PIPONXOSMMKIJI-MFKUBSTISA-N 0 2 449.532 6.024 40 30 IKEBLN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccccc2N2CCCCC2)c1O ZINC000016450174 556609281 /nfs/dbraw/zinc/60/92/81/556609281.db2.gz NCMDJNSBXNLAIE-WPWMEQJKSA-N 0 2 449.938 6.286 40 30 IKEBLN CCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)cc1 ZINC000016638609 556619398 /nfs/dbraw/zinc/61/93/98/556619398.db2.gz SVZHPHMWHVHHTJ-YZSQISJMSA-N 0 2 448.475 5.839 40 30 IKEBLN N=C1SC(=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(O)=C1c1nccs1 ZINC000136515994 556722638 /nfs/dbraw/zinc/72/26/38/556722638.db2.gz XWEDTQDXFPCRRJ-LVRGXITISA-N 0 2 431.882 5.383 40 30 IKEBLN COc1ccc(OC)c(/C=N/c2nc3c(s2)Cc2c-3c(OC)ccc2Br)c1 ZINC000409040547 556750503 /nfs/dbraw/zinc/75/05/03/556750503.db2.gz GQSLSQFLHQAFBH-LSHDLFTRSA-N 0 2 445.338 5.253 40 30 IKEBLN C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408873827 556875805 /nfs/dbraw/zinc/87/58/05/556875805.db2.gz XEHFUEMNQQYANE-NSZJMGGMSA-N 0 2 437.521 5.483 40 30 IKEBLN C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408914792 556889773 /nfs/dbraw/zinc/88/97/73/556889773.db2.gz XSKBYCKJUVVCKE-BQLTUIPISA-N 0 2 445.500 5.666 40 30 IKEBLN Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc1)N2 ZINC000408935111 556895497 /nfs/dbraw/zinc/89/54/97/556895497.db2.gz GTFIQLBGUIBNKM-ZTFARHIYSA-N 0 2 425.488 6.186 40 30 IKEBLN Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc1)N2 ZINC000408935108 556895526 /nfs/dbraw/zinc/89/55/26/556895526.db2.gz GTFIQLBGUIBNKM-OIUYQCDRSA-N 0 2 425.488 6.186 40 30 IKEBLN CCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000409076296 556944133 /nfs/dbraw/zinc/94/41/33/556944133.db2.gz AJPAVXXVOGLEEK-WVAULHCUSA-N 0 2 441.767 6.366 40 30 IKEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(N=Nc2ccccc2)cc1 ZINC000408534865 557032737 /nfs/dbraw/zinc/03/27/37/557032737.db2.gz MSOQNJXMIDHVKS-KYPMJVNZSA-N 0 2 445.866 5.357 40 30 IKEBLN CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000408538526 557032957 /nfs/dbraw/zinc/03/29/57/557032957.db2.gz OGRMQGBXDWNXAR-MOHJPFBDSA-N 0 2 448.563 5.709 40 30 IKEBLN CCCCCCCCNC(=O)C[C@@H]1SC(=NN=C(C)c2ccc(Cl)cc2)NC1=O ZINC000100951504 557279672 /nfs/dbraw/zinc/27/96/72/557279672.db2.gz JEIVXSOYTCQRJY-BIKZULFDSA-N 0 2 437.009 5.359 40 30 IKEBLN CCCCCCCCNC(=O)CC1SC(=NN=C(C)c2ccc(Cl)cc2)NC1=O ZINC000100951504 557279675 /nfs/dbraw/zinc/27/96/75/557279675.db2.gz JEIVXSOYTCQRJY-BIKZULFDSA-N 0 2 437.009 5.359 40 30 IKEBLN O=C(CC1S/C(=N/C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000100951614 557279705 /nfs/dbraw/zinc/27/97/05/557279705.db2.gz YKRFKKVQHCNZTG-UAPGPWSHSA-N 0 2 431.577 5.120 40 30 IKEBLN O=C(C[C@H]1S/C(=N/C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccc(F)cc1 ZINC000100951614 557279708 /nfs/dbraw/zinc/27/97/08/557279708.db2.gz YKRFKKVQHCNZTG-UAPGPWSHSA-N 0 2 431.577 5.120 40 30 IKEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1C ZINC000101650324 568847160 /nfs/dbraw/zinc/84/71/60/568847160.db2.gz UTYYNJRBLVOJKE-CLXZYQIKSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3cccc(Cl)c3Cl)N(C)C2=O)c1C ZINC000101650324 568847162 /nfs/dbraw/zinc/84/71/62/568847162.db2.gz UTYYNJRBLVOJKE-CLXZYQIKSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000101650986 568847364 /nfs/dbraw/zinc/84/73/64/568847364.db2.gz SLZPGWNZZGPDGQ-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000101650986 568847366 /nfs/dbraw/zinc/84/73/66/568847366.db2.gz SLZPGWNZZGPDGQ-OCLJWFPGSA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000101650980 568847397 /nfs/dbraw/zinc/84/73/97/568847397.db2.gz SLZPGWNZZGPDGQ-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000101650980 568847401 /nfs/dbraw/zinc/84/74/01/568847401.db2.gz SLZPGWNZZGPDGQ-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1cc(Cl)ccc1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650574 568847440 /nfs/dbraw/zinc/84/74/40/568847440.db2.gz YKQPQEGEUVQORP-DRGFOCDESA-N 0 2 429.973 5.362 40 30 IKEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)cc1Cl ZINC000101651083 568847448 /nfs/dbraw/zinc/84/74/48/568847448.db2.gz RSCVEDWESTWIIO-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)N(C)C2=O)cc1Cl ZINC000101651083 568847451 /nfs/dbraw/zinc/84/74/51/568847451.db2.gz RSCVEDWESTWIIO-OVJLLXBISA-N 0 2 436.364 5.200 40 30 IKEBLN N=C1SC(=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(O)=C1c1nccs1 ZINC000033537242 569261730 /nfs/dbraw/zinc/26/17/30/569261730.db2.gz XWEDTQDXFPCRRJ-JKHCLMFGSA-N 0 2 431.882 5.383 40 30 IKEBLN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\C2CCCCC2)N1C1CCCCC1 ZINC000034849058 569262029 /nfs/dbraw/zinc/26/20/29/569262029.db2.gz LLMBMTLUVGYPAQ-DJOYVXLESA-N 0 2 429.542 5.238 40 30 IKEBLN CCCCC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1 ZINC000038179866 569262165 /nfs/dbraw/zinc/26/21/65/569262165.db2.gz PKAVJLPORWOIHL-YZSQISJMSA-N 0 2 431.492 5.771 40 30 IKEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4ccc(F)cc4)cc3)SC2=N)s1 ZINC000107755465 569262377 /nfs/dbraw/zinc/26/23/77/569262377.db2.gz VGVYKRXCCGZXRO-FDKCTOBMSA-N 0 2 439.537 5.236 40 30 IKEBLN