smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2CC)cc1 ZINC000020608961 520860023 /nfs/dbraw/zinc/86/00/23/520860023.db2.gz MSHHFGCFCJMEIC-ZPKJPUMHSA-N 0 2 441.553 4.464 40 30 IIEBLN CCNC(=O)C[C@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O ZINC000020608888 521738915 /nfs/dbraw/zinc/73/89/15/521738915.db2.gz RUVLSDVVDUFLRO-YIGGXCJMSA-N 0 2 435.471 4.363 40 30 IIEBLN CCNC(=O)CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O ZINC000020608888 521738916 /nfs/dbraw/zinc/73/89/16/521738916.db2.gz RUVLSDVVDUFLRO-YIGGXCJMSA-N 0 2 435.471 4.363 40 30 IIEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OCC)cc3)N(C)C2=O)cc1 ZINC000020595553 520391588 /nfs/dbraw/zinc/39/15/88/520391588.db2.gz UMHSNMDZRFCRJC-ZPKJPUMHSA-N 0 2 441.553 4.464 40 30 IIEBLN CCOc1ccc(/N=C2/SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 ZINC000059254532 520858638 /nfs/dbraw/zinc/85/86/38/520858638.db2.gz VCUOQARQCMYECF-RSTPCFTMSA-N 0 2 427.526 4.074 40 30 IIEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)cc1 ZINC000408537682 555781780 /nfs/dbraw/zinc/78/17/80/555781780.db2.gz WQIOCRNOBWYLOL-ZDUSSCGKSA-N 0 2 434.677 4.012 40 30 IIEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009975520 556319776 /nfs/dbraw/zinc/31/97/76/556319776.db2.gz XAUCLSUXYTVFKD-ZPKJPUMHSA-N 0 2 441.553 4.464 40 30 IIEBLN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009975520 556319780 /nfs/dbraw/zinc/31/97/80/556319780.db2.gz XAUCLSUXYTVFKD-ZPKJPUMHSA-N 0 2 441.553 4.464 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OC ZINC000408774130 556848235 /nfs/dbraw/zinc/84/82/35/556848235.db2.gz BEVVGOYRRSFRTJ-DEDYPNTBSA-N 0 2 434.492 4.106 40 30 IIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000408803861 556859942 /nfs/dbraw/zinc/85/99/42/556859942.db2.gz BAXNJRVSZGMRIP-NBVRZTHBSA-N 0 2 430.847 4.172 40 30 IIEBLN N#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000409378536 557094017 /nfs/dbraw/zinc/09/40/17/557094017.db2.gz PTWQCSQQUCNOHI-GXDHUFHOSA-N 0 2 439.258 4.138 40 30 IIEBLN O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1O ZINC000107968898 557168205 /nfs/dbraw/zinc/16/82/05/557168205.db2.gz YNYKFCKDVSEZKO-UCQKPKSFSA-N 0 2 442.439 4.419 40 30 IIEBLN Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 ZINC000003271649 557523721 /nfs/dbraw/zinc/52/37/21/557523721.db2.gz RAZIBYSZXTXYJD-LWVPEANGSA-N 0 2 438.509 4.334 40 30 IIEBLN Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 ZINC000003271649 557523724 /nfs/dbraw/zinc/52/37/24/557523724.db2.gz RAZIBYSZXTXYJD-LWVPEANGSA-N 0 2 438.509 4.334 40 30 IIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(N(C)C)c(Br)c3)SC2=N)s1 ZINC000110217813 569262491 /nfs/dbraw/zinc/26/24/91/569262491.db2.gz XIEHTYXFCMBEQF-VKMYQXRXSA-N 0 2 437.388 4.347 40 30 IIEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(OC)c3)N(CC)C2=O)cc1 ZINC000020608972 521073907 /nfs/dbraw/zinc/07/39/07/521073907.db2.gz WPLZZLBGLFFDMM-MAVBTGMRSA-N 0 2 427.526 4.074 40 30 IIEBLN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(OC)c3)N(CC)C2=O)cc1 ZINC000020608972 521073913 /nfs/dbraw/zinc/07/39/13/521073913.db2.gz WPLZZLBGLFFDMM-MAVBTGMRSA-N 0 2 427.526 4.074 40 30 IIEBLN O=C(C[C@@H]1SC(=NN=Cc2ccc(Cl)cc2)NC1=O)c1ccc2c(c1)CCCC2 ZINC000001236723 555687108 /nfs/dbraw/zinc/68/71/08/555687108.db2.gz LLTWBJBGMOQHLX-AFEQLLIESA-N 0 2 425.941 4.413 40 30 IIEBLN O=C(CC1SC(=NN=Cc2ccc(Cl)cc2)NC1=O)c1ccc2c(c1)CCCC2 ZINC000001236723 555687111 /nfs/dbraw/zinc/68/71/11/555687111.db2.gz LLTWBJBGMOQHLX-AFEQLLIESA-N 0 2 425.941 4.413 40 30 IIEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc1 ZINC000013880019 556325352 /nfs/dbraw/zinc/32/53/52/556325352.db2.gz ISUAQTOMNJDSOY-MAVBTGMRSA-N 0 2 427.526 4.074 40 30 IIEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl ZINC000408854411 556871627 /nfs/dbraw/zinc/87/16/27/556871627.db2.gz FISOBUBUQIENLQ-CXUHLZMHSA-N 0 2 443.286 4.289 40 30 IIEBLN C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000409047045 556931490 /nfs/dbraw/zinc/93/14/90/556931490.db2.gz MGULSSLLBREFKS-LICLKQGHSA-N 0 2 443.286 4.289 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1 ZINC000020168760 556994630 /nfs/dbraw/zinc/99/46/30/556994630.db2.gz KVCJWKYOCIDRJJ-JHGXHUTESA-N 0 2 445.928 4.107 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1 ZINC000020168760 556994634 /nfs/dbraw/zinc/99/46/34/556994634.db2.gz KVCJWKYOCIDRJJ-JHGXHUTESA-N 0 2 445.928 4.107 40 30 IIEBLN Cc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000101650956 568847353 /nfs/dbraw/zinc/84/73/53/568847353.db2.gz SSZZCFXWESDIQQ-UFIXSJTLSA-N 0 2 432.889 4.147 40 30 IIEBLN Cc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000101650956 568847355 /nfs/dbraw/zinc/84/73/55/568847355.db2.gz SSZZCFXWESDIQQ-UFIXSJTLSA-N 0 2 432.889 4.147 40 30 IIEBLN COc1cc(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(O)c([N+](=O)[O-])c1 ZINC000016310600 556599694 /nfs/dbraw/zinc/59/96/94/556599694.db2.gz GEJHSDAGFYGGMJ-LPYMAVHISA-N 0 2 441.465 4.169 40 30 IIEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000408791482 556857225 /nfs/dbraw/zinc/85/72/25/556857225.db2.gz YCFHCSNHNSCRIW-KGENOOAVSA-N 0 2 446.503 4.272 40 30 IIEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000408852217 556869852 /nfs/dbraw/zinc/86/98/52/556869852.db2.gz DOOINUKWGZKFCX-KGENOOAVSA-N 0 2 446.503 4.272 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)cc1 ZINC000020168755 556994609 /nfs/dbraw/zinc/99/46/09/556994609.db2.gz VGCHIMVLTNZHMY-QNBCRBJRSA-N 0 2 439.537 4.070 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)cc1 ZINC000020168755 556994612 /nfs/dbraw/zinc/99/46/12/556994612.db2.gz VGCHIMVLTNZHMY-QNBCRBJRSA-N 0 2 439.537 4.070 40 30 IIEBLN C=C(C)c1[nH+]c(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)[O-] ZINC000013745657 563003956 /nfs/dbraw/zinc/00/39/56/563003956.db2.gz LLECTTOFSXVBBY-UHFFFAOYSA-N 0 2 428.496 4.462 40 30 in-vitro IIEBLN N#Cc1c2c(sc1NC=C1C(=O)NC(=O)N(c3cccc4ccccc43)C1=O)CCCC2 ZINC000016544885 568921262 /nfs/dbraw/zinc/92/12/62/568921262.db2.gz PYPQEJACCLRVHK-AQTBWJFISA-N 0 2 442.500 4.231 40 30 IIEBLN N#Cc1ccccc1Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000408807695 569286742 /nfs/dbraw/zinc/28/67/42/569286742.db2.gz DPEUOGODGVMSHU-OEAKJJBVSA-N 0 2 446.466 4.228 40 30 IIEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccccc1 ZINC000012622079 524640604 /nfs/dbraw/zinc/64/06/04/524640604.db2.gz CPIZMEKKKQVRDJ-PXLXIMEGSA-N 0 2 440.481 4.240 40 30 IIEBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)c1 ZINC000408776216 556847409 /nfs/dbraw/zinc/84/74/09/556847409.db2.gz VJEQVKGQEYXWTM-OVCLIPMQSA-N 0 2 444.274 4.179 40 30 IIEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Cl ZINC000408895811 556880816 /nfs/dbraw/zinc/88/08/16/556880816.db2.gz FRVJLIPUQBIHPB-AQTBWJFISA-N 0 2 440.883 4.360 40 30 IIEBLN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1Cc1cccnc1 ZINC000408962386 556901424 /nfs/dbraw/zinc/90/14/24/556901424.db2.gz HYVQEFBETHYOSU-YNMBWQPYSA-N 0 2 432.461 4.500 40 30 IIEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1CC=C ZINC000408983888 556908166 /nfs/dbraw/zinc/90/81/66/556908166.db2.gz NYJGNRUQJLEANG-UYRXBGFRSA-N 0 2 434.879 4.055 40 30 IIEBLN N#Cc1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 ZINC000409102568 556956322 /nfs/dbraw/zinc/95/63/22/556956322.db2.gz YQVVRSGYMPNZFR-QGMBQPNBSA-N 0 2 427.039 4.382 40 30 IIEBLN COc1cccc(/N=C2\SC(CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)c1 ZINC000020220343 557000422 /nfs/dbraw/zinc/00/04/22/557000422.db2.gz DSIQDHJCINMQLM-VFOOBRQFSA-N 0 2 448.342 4.048 40 30 IIEBLN COc1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)c1 ZINC000020220343 557000426 /nfs/dbraw/zinc/00/04/26/557000426.db2.gz DSIQDHJCINMQLM-VFOOBRQFSA-N 0 2 448.342 4.048 40 30 IIEBLN COc1ccccc1NC(=O)CC1S/C(=N\c2cccc(C(F)(F)F)c2)N(C)C1=O ZINC000020220341 557000504 /nfs/dbraw/zinc/00/05/04/557000504.db2.gz KXISDSAMZPAVCY-WGCOJADFSA-N 0 2 437.443 4.304 40 30 IIEBLN COc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2cccc(C(F)(F)F)c2)N(C)C1=O ZINC000020220341 557000507 /nfs/dbraw/zinc/00/05/07/557000507.db2.gz KXISDSAMZPAVCY-WGCOJADFSA-N 0 2 437.443 4.304 40 30 IIEBLN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000409326813 557061694 /nfs/dbraw/zinc/06/16/94/557061694.db2.gz OOURSZBVIXRNPV-NSHDSACASA-N 0 2 445.273 4.169 40 30 IIEBLN C#CCOc1ccc2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000059104472 557814096 /nfs/dbraw/zinc/81/40/96/557814096.db2.gz DCOVTQGKWLWZCZ-CPNJWEJPSA-N 0 2 440.411 4.087 40 30 IIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCC#N ZINC000059135620 557815302 /nfs/dbraw/zinc/81/53/02/557815302.db2.gz DQKBANLLMGKZEV-CPNJWEJPSA-N 0 2 449.438 4.362 40 30 IIEBLN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000059135475 557815332 /nfs/dbraw/zinc/81/53/32/557815332.db2.gz FDCMIWRNSXOAEA-MHWRWJLKSA-N 0 2 442.830 4.397 40 30 IIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1O ZINC000059198159 557818517 /nfs/dbraw/zinc/81/85/17/557818517.db2.gz KDDQDHIULFQQFC-LFIBNONCSA-N 0 2 427.254 4.390 40 30 IIEBLN N#Cc1nc(CC(=O)c2ccccc2Cl)c(CC(=O)c2ccccc2Cl)nc1C#N ZINC000001588975 568876008 /nfs/dbraw/zinc/87/60/08/568876008.db2.gz GDQSKFZMVDVOTK-UHFFFAOYSA-N 0 2 435.270 4.378 40 30 IIEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408535902 555756910 /nfs/dbraw/zinc/75/69/10/555756910.db2.gz OZIIFEWWCBNQKP-QGZVFWFLSA-N 0 2 436.265 4.204 40 30 IIEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Br)cc2Cl)C1=O ZINC000408537141 555768897 /nfs/dbraw/zinc/76/88/97/555768897.db2.gz UQZPPWCMXIHIOI-LBPRGKRZSA-N 0 2 434.677 4.012 40 30 IIEBLN O=C(C[C@H]1SC(=NN=Cc2ccc(Cl)cc2)NC1=O)c1ccc2c(c1)CCCC2 ZINC000016739674 556634176 /nfs/dbraw/zinc/63/41/76/556634176.db2.gz LLTWBJBGMOQHLX-FINLKQIMSA-N 0 2 425.941 4.413 40 30 IIEBLN O=C(CC1SC(=NN=Cc2ccc(Cl)cc2)NC1=O)c1ccc2c(c1)CCCC2 ZINC000016739674 556634178 /nfs/dbraw/zinc/63/41/78/556634178.db2.gz LLTWBJBGMOQHLX-FINLKQIMSA-N 0 2 425.941 4.413 40 30 IIEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000408780162 556854334 /nfs/dbraw/zinc/85/43/34/556854334.db2.gz UGXGVFKAKXZKAM-RIYZIHGNSA-N 0 2 449.677 4.325 40 30 IIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000408803458 556859873 /nfs/dbraw/zinc/85/98/73/556859873.db2.gz PDQDNOFAYLFGNC-XSFVSMFZSA-N 0 2 430.847 4.172 40 30 IIEBLN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000409079106 556949027 /nfs/dbraw/zinc/94/90/27/556949027.db2.gz JVMCFGSRDSXCRX-WQLSENKSSA-N 0 2 430.309 4.047 40 30 IIEBLN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O ZINC000409324832 557067059 /nfs/dbraw/zinc/06/70/59/557067059.db2.gz VUMWVQOJXZFALH-LLVKDONJSA-N 0 2 445.273 4.169 40 30 IIEBLN O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 ZINC000096793112 557205607 /nfs/dbraw/zinc/20/56/07/557205607.db2.gz ZUVOTKSZXLTFMO-ATQVCJDUSA-N 0 2 425.466 4.083 40 30 IIEBLN C=CCOc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000015463518 568828527 /nfs/dbraw/zinc/82/85/27/568828527.db2.gz GTACWFXYGZGMJW-UHFFFAOYSA-N 0 2 442.562 4.386 40 30 IIEBLN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1C[C@H]1CCCO1 ZINC000254647519 569209365 /nfs/dbraw/zinc/20/93/65/569209365.db2.gz ZUVOTKSZXLTFMO-YAJZOPJXSA-N 0 2 425.466 4.083 40 30 IIEBLN O/N=C/c1ccccc1OCc1nc2ccccc2nc1COc1ccccc1/C=N/O ZINC000016449068 556608944 /nfs/dbraw/zinc/60/89/44/556608944.db2.gz CNCBBEYXVOCVMQ-BKHCZYBLSA-N 0 2 428.448 4.404 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Cl ZINC000408915824 556890586 /nfs/dbraw/zinc/89/05/86/556890586.db2.gz ZQQYDXLGVRYXIL-VGOFMYFVSA-N 0 2 435.238 4.364 40 30 IIEBLN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000409320707 557059477 /nfs/dbraw/zinc/05/94/77/557059477.db2.gz DVEXFBJVYDPOOI-LLVKDONJSA-N 0 2 445.273 4.169 40 30 IIEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3cccc(Br)c3)C(=O)N2C)cc1 ZINC000096703654 557204389 /nfs/dbraw/zinc/20/43/89/557204389.db2.gz DTYAKGUZONTFHF-QKDOTCOFSA-N 0 2 448.342 4.048 40 30 IIEBLN COc1cc(OC)c(C=C2SC(=N)C(c3nccs3)=C2O)cc1Br ZINC000136795625 557257053 /nfs/dbraw/zinc/25/70/53/557257053.db2.gz RWCBWBBBDFUBQR-GIHWDFNMSA-N 0 2 425.329 4.341 40 30 IIEBLN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Br ZINC000032109648 568866049 /nfs/dbraw/zinc/86/60/49/568866049.db2.gz PCLHWOHDKPKGHE-DHDCSXOGSA-N 0 2 443.228 4.107 40 30 IIEBLN COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccc(C)o2)c([N+](=O)[O-])c1 ZINC000096400483 568899201 /nfs/dbraw/zinc/89/92/01/568899201.db2.gz POOSBAZQTJZAAL-STZFKDTASA-N 0 2 444.469 4.142 40 30 IIEBLN Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2ccc(-c3ccc(C#N)cc3)o2)C1=O ZINC000409233108 569287355 /nfs/dbraw/zinc/28/73/55/569287355.db2.gz QIJBQKJQTJJPGX-GZTJUZNOSA-N 0 2 431.835 4.447 40 30 IIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([C@@H](C)CC)cc3)C2=O)cc1OC ZINC000041077967 519014796 /nfs/dbraw/zinc/01/47/96/519014796.db2.gz FYWPAABCPWNBEZ-RZKQZQCBSA-N 0 2 434.492 4.440 40 30 IIEBLN CCOc1ccc(/N=C2/SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2C)cc1 ZINC000059254531 520858305 /nfs/dbraw/zinc/85/83/05/520858305.db2.gz VCUOQARQCMYECF-DRGFOCDESA-N 0 2 427.526 4.074 40 30 IIEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1 ZINC000059254527 521501645 /nfs/dbraw/zinc/50/16/45/521501645.db2.gz XDALYMUYUVDKPF-ZSMQMEODSA-N 0 2 439.537 4.070 40 30 IIEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl ZINC000408811762 556862717 /nfs/dbraw/zinc/86/27/17/556862717.db2.gz WGZNVGBEKSURNZ-MDWZMJQESA-N 0 2 449.677 4.325 40 30 IIEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl ZINC000409044241 556930002 /nfs/dbraw/zinc/93/00/02/556930002.db2.gz UUACYZHDIPIJCG-VGOFMYFVSA-N 0 2 449.677 4.325 40 30 IIEBLN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000020157656 556993324 /nfs/dbraw/zinc/99/33/24/556993324.db2.gz ZXJXCHQVWRYZIC-PZLKWIMZSA-N 0 2 435.336 4.334 40 30 IIEBLN C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000020157656 556993329 /nfs/dbraw/zinc/99/33/29/556993329.db2.gz ZXJXCHQVWRYZIC-PZLKWIMZSA-N 0 2 435.336 4.334 40 30 IIEBLN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Cl)cc1 ZINC000020157632 556993353 /nfs/dbraw/zinc/99/33/53/556993353.db2.gz AFTHSYXSHDZSKV-JKHIYUEESA-N 0 2 435.336 4.334 40 30 IIEBLN C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Cl)cc1 ZINC000020157632 556993354 /nfs/dbraw/zinc/99/33/54/556993354.db2.gz AFTHSYXSHDZSKV-JKHIYUEESA-N 0 2 435.336 4.334 40 30 IIEBLN O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc([N+](=O)[O-])c1O ZINC000409305556 557058487 /nfs/dbraw/zinc/05/84/87/557058487.db2.gz NDKYUAHYZZUIJL-UHFFFAOYSA-N 0 2 426.388 4.306 40 30 IIEBLN CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(Br)c1O ZINC000138388340 569262638 /nfs/dbraw/zinc/26/26/38/569262638.db2.gz QUZDLFSZXFMUDL-HWWZCSJCSA-N 0 2 425.329 4.428 40 30 IIEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccccc3C#N)C2=O)cc1 ZINC000408782672 569286662 /nfs/dbraw/zinc/28/66/62/569286662.db2.gz IMVGXIDEPQHAIF-HYARGMPZSA-N 0 2 437.455 4.112 40 30 IIEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000408537456 555773309 /nfs/dbraw/zinc/77/33/09/555773309.db2.gz VOEBZERGPCZWSI-CQSZACIVSA-N 0 2 443.303 4.326 40 30 IIEBLN O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 ZINC000100253452 557256063 /nfs/dbraw/zinc/25/60/63/557256063.db2.gz ZUVOTKSZXLTFMO-DLEXGSHQSA-N 0 2 425.466 4.083 40 30 IIEBLN COC(=O)[C@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253500777 560038952 /nfs/dbraw/zinc/03/89/52/560038952.db2.gz LISLGICORSJAKO-IBPBRUISSA-N 0 2 442.552 4.291 40 30 biogenic,in-vitro IIEBLN COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253500776 560038963 /nfs/dbraw/zinc/03/89/63/560038963.db2.gz LISLGICORSJAKO-DRIANMHLSA-N 0 2 442.552 4.291 40 30 biogenic,in-vitro IIEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccccc1 ZINC000096398873 568899143 /nfs/dbraw/zinc/89/91/43/568899143.db2.gz CPIZMEKKKQVRDJ-JCMHNJIXSA-N 0 2 440.481 4.240 40 30 IIEBLN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1[O-] ZINC000016480952 556611676 /nfs/dbraw/zinc/61/16/76/556611676.db2.gz NMMQHKCJNLAWRF-YZSQISJMSA-N 0 2 431.492 4.474 40 30 IIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(N(C)C)c(Br)c3)SC2=N)s1 ZINC000135811965 556720802 /nfs/dbraw/zinc/72/08/02/556720802.db2.gz XIEHTYXFCMBEQF-WHZSYIQOSA-N 0 2 437.388 4.347 40 30 IIEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000408800671 556858251 /nfs/dbraw/zinc/85/82/51/556858251.db2.gz OJWDPWZXEHMQEU-RCCKNPSSSA-N 0 2 428.444 4.080 40 30 IIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OCC ZINC000408804057 556859897 /nfs/dbraw/zinc/85/98/97/556859897.db2.gz CLPHZGOJEPRAPC-FOWTUZBSSA-N 0 2 440.883 4.278 40 30 IIEBLN COc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc(O)cc2Br)c1O ZINC000038162404 557223112 /nfs/dbraw/zinc/22/31/12/557223112.db2.gz ODXFVHUEBSYQSA-UBKPWBPPSA-N 0 2 446.051 4.290 40 30 IIEBLN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccccc1 ZINC000016043899 568868633 /nfs/dbraw/zinc/86/86/33/568868633.db2.gz YFCLPOQBUYDLSP-NXUGVVLJSA-N 0 2 434.443 4.046 40 30 IIEBLN C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccccc1 ZINC000016043899 568868635 /nfs/dbraw/zinc/86/86/35/568868635.db2.gz YFCLPOQBUYDLSP-NXUGVVLJSA-N 0 2 434.443 4.046 40 30 IIEBLN CCOC(=O)Oc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc1OC ZINC000033731227 569261888 /nfs/dbraw/zinc/26/18/88/569261888.db2.gz XITNFAACGBXOLT-GNIMDGIVSA-N 0 2 433.511 4.062 40 30 IIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([C@H](C)CC)cc3)C2=O)cc1OC ZINC000041077966 519015439 /nfs/dbraw/zinc/01/54/39/519015439.db2.gz FYWPAABCPWNBEZ-ZGPWBKFBSA-N 0 2 434.492 4.440 40 30 IIEBLN CCOc1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2CC)cc1 ZINC000020608962 520860789 /nfs/dbraw/zinc/86/07/89/520860789.db2.gz MSHHFGCFCJMEIC-KHUIZHDGSA-N 0 2 441.553 4.464 40 30 IIEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408535901 555756916 /nfs/dbraw/zinc/75/69/16/555756916.db2.gz OZIIFEWWCBNQKP-KRWDZBQOSA-N 0 2 436.265 4.204 40 30 IIEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000408537455 555773290 /nfs/dbraw/zinc/77/32/90/555773290.db2.gz VOEBZERGPCZWSI-AWEZNQCLSA-N 0 2 443.303 4.326 40 30 IIEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009975519 556319736 /nfs/dbraw/zinc/31/97/36/556319736.db2.gz XAUCLSUXYTVFKD-KHUIZHDGSA-N 0 2 441.553 4.464 40 30 IIEBLN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009975519 556319741 /nfs/dbraw/zinc/31/97/41/556319741.db2.gz XAUCLSUXYTVFKD-KHUIZHDGSA-N 0 2 441.553 4.464 40 30 IIEBLN O=C(C[C@@H]1SC(=NN=CC=Cc2ccccc2)NC1=O)c1ccc(Br)cc1 ZINC000016739662 556634285 /nfs/dbraw/zinc/63/42/85/556634285.db2.gz CBHOOEVNTPXVEI-UTIZNNRUSA-N 0 2 442.338 4.309 40 30 IIEBLN O=C(CC1SC(=NN=CC=Cc2ccccc2)NC1=O)c1ccc(Br)cc1 ZINC000016739662 556634289 /nfs/dbraw/zinc/63/42/89/556634289.db2.gz CBHOOEVNTPXVEI-UTIZNNRUSA-N 0 2 442.338 4.309 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCCC ZINC000409070454 556944926 /nfs/dbraw/zinc/94/49/26/556944926.db2.gz XUSMYUNSSOVCEH-HMMYKYKNSA-N 0 2 434.492 4.269 40 30 IIEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(OC)c3)N(CC)C2=O)cc1 ZINC000020595559 520391272 /nfs/dbraw/zinc/39/12/72/520391272.db2.gz ZFJHQCBAMDKHDA-KHUIZHDGSA-N 0 2 441.553 4.464 40 30 IIEBLN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(OC)c3)N(CC)C2=O)cc1 ZINC000020595559 520391275 /nfs/dbraw/zinc/39/12/75/520391275.db2.gz ZFJHQCBAMDKHDA-KHUIZHDGSA-N 0 2 441.553 4.464 40 30 IIEBLN CCOc1ccc(/N=C2/SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2C)cc1 ZINC000059254518 520859882 /nfs/dbraw/zinc/85/98/82/520859882.db2.gz JBIZXVHLOHQHNX-DRGFOCDESA-N 0 2 427.526 4.074 40 30 IIEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3cccc(Br)c3)C(=O)N2C)cc1 ZINC000096703655 523468739 /nfs/dbraw/zinc/46/87/39/523468739.db2.gz DTYAKGUZONTFHF-UFIXSJTLSA-N 0 2 448.342 4.048 40 30 IIEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408531195 555730919 /nfs/dbraw/zinc/73/09/19/555730919.db2.gz GJXJGJSTMJGSDH-QGZVFWFLSA-N 0 2 425.366 4.460 40 30 IIEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccc2ccccc21 ZINC000408531184 555730941 /nfs/dbraw/zinc/73/09/41/555730941.db2.gz GJXJGJSTMJGSDH-KRWDZBQOSA-N 0 2 425.366 4.460 40 30 IIEBLN CCc1nnc(C2=C(O)C(=Cc3cc4c(cc3Br)OCO4)SC2=N)s1 ZINC000035151411 555909016 /nfs/dbraw/zinc/90/90/16/555909016.db2.gz LPEZIKLDSYCBKC-AZWDPMEJSA-N 0 2 438.328 4.010 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC ZINC000408849789 556870555 /nfs/dbraw/zinc/87/05/55/556870555.db2.gz ZBIYJDCAROQQOC-DEDYPNTBSA-N 0 2 434.492 4.106 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OC ZINC000409071141 556945349 /nfs/dbraw/zinc/94/53/49/556945349.db2.gz FAECEMBLRPOPNG-WOJGMQOQSA-N 0 2 440.883 4.142 40 30 IIEBLN COc1cccc(/N=C2\SC(CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)c1 ZINC000020220344 557000363 /nfs/dbraw/zinc/00/03/63/557000363.db2.gz DSIQDHJCINMQLM-BWORXHKJSA-N 0 2 448.342 4.048 40 30 IIEBLN COc1cccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)c1 ZINC000020220344 557000370 /nfs/dbraw/zinc/00/03/70/557000370.db2.gz DSIQDHJCINMQLM-BWORXHKJSA-N 0 2 448.342 4.048 40 30 IIEBLN CCCOc1ccc(NC(=O)CC2S/C(=N/c3cccc(OC)c3)N(C)C2=O)cc1 ZINC000102406376 557301524 /nfs/dbraw/zinc/30/15/24/557301524.db2.gz ZLEWTOAPEVSLPX-RSTPCFTMSA-N 0 2 427.526 4.074 40 30 IIEBLN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(OC)c3)N(C)C2=O)cc1 ZINC000102406376 557301525 /nfs/dbraw/zinc/30/15/25/557301525.db2.gz ZLEWTOAPEVSLPX-RSTPCFTMSA-N 0 2 427.526 4.074 40 30 IIEBLN Cc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000101650954 568847368 /nfs/dbraw/zinc/84/73/68/568847368.db2.gz SSZZCFXWESDIQQ-QKDOTCOFSA-N 0 2 432.889 4.147 40 30 IIEBLN Cc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000101650954 568847371 /nfs/dbraw/zinc/84/73/71/568847371.db2.gz SSZZCFXWESDIQQ-QKDOTCOFSA-N 0 2 432.889 4.147 40 30 IIEBLN CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 ZINC000016139100 519640970 /nfs/dbraw/zinc/64/09/70/519640970.db2.gz DGERENOKHLMONO-ZVHZXABRSA-N 0 2 448.504 4.475 40 30 IIEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Br)cc2Cl)C1=O ZINC000408537140 555768945 /nfs/dbraw/zinc/76/89/45/555768945.db2.gz UQZPPWCMXIHIOI-GFCCVEGCSA-N 0 2 434.677 4.012 40 30 IIEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)c1 ZINC000408537712 555782389 /nfs/dbraw/zinc/78/23/89/555782389.db2.gz WSPPFZZBXCESJD-CYBMUJFWSA-N 0 2 434.677 4.012 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000408848123 556869527 /nfs/dbraw/zinc/86/95/27/556869527.db2.gz PUCSZOGPTQRELL-RIYZIHGNSA-N 0 2 435.238 4.364 40 30 IIEBLN N#CCn1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000059198442 557818557 /nfs/dbraw/zinc/81/85/57/557818557.db2.gz SRDZTJCLDPOBDY-LICLKQGHSA-N 0 2 449.264 4.434 40 30 IIEBLN C#CCn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000001132769 568833264 /nfs/dbraw/zinc/83/32/64/568833264.db2.gz QAIOCBGBNYQIEE-PTNGSMBKSA-N 0 2 438.270 4.248 40 30 IIEBLN Cc1cccc(C)c1/N=C1/SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 ZINC000096400536 568899081 /nfs/dbraw/zinc/89/90/81/568899081.db2.gz RAZIBYSZXTXYJD-RWUVGJFLSA-N 0 2 438.509 4.334 40 30 IIEBLN Cc1cccc(C)c1/N=C1/S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 ZINC000096400536 568899085 /nfs/dbraw/zinc/89/90/85/568899085.db2.gz RAZIBYSZXTXYJD-RWUVGJFLSA-N 0 2 438.509 4.334 40 30 IIEBLN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S1)C2 ZINC000001472433 569212390 /nfs/dbraw/zinc/21/23/90/569212390.db2.gz STBSAECSVDKQLU-SORXGTKQSA-N 0 2 432.977 4.458 40 30 IIEBLN CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S1)C2 ZINC000001472433 569212391 /nfs/dbraw/zinc/21/23/91/569212391.db2.gz STBSAECSVDKQLU-SORXGTKQSA-N 0 2 432.977 4.458 40 30 IIEBLN N#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c2ccccc21 ZINC000108099590 569252352 /nfs/dbraw/zinc/25/23/52/569252352.db2.gz IPTWBDBELKIGJG-OQLLNIDSSA-N 0 2 439.258 4.138 40 30 IIEBLN COc1cc(OC)c(C=C2SC(=N)C(c3nccs3)=C2O)cc1Br ZINC000107966577 569262406 /nfs/dbraw/zinc/26/24/06/569262406.db2.gz RWCBWBBBDFUBQR-UDVIPCCRSA-N 0 2 425.329 4.341 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000408807155 556859111 /nfs/dbraw/zinc/85/91/11/556859111.db2.gz OIXWZYWHWALGNF-OVCLIPMQSA-N 0 2 447.274 4.233 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC ZINC000408813747 556865006 /nfs/dbraw/zinc/86/50/06/556865006.db2.gz UZYRTDVMGXENBT-UKTHLTGXSA-N 0 2 447.274 4.233 40 30 IIEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC ZINC000408992240 556911901 /nfs/dbraw/zinc/91/19/01/556911901.db2.gz SNMRFLVBDVXBKR-ZHZULCJRSA-N 0 2 434.492 4.051 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 ZINC000101603536 557294479 /nfs/dbraw/zinc/29/44/79/557294479.db2.gz DRJJMCGWISKRMC-UOVSXWEZSA-N 0 2 439.537 4.152 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 ZINC000101603536 557294483 /nfs/dbraw/zinc/29/44/83/557294483.db2.gz DRJJMCGWISKRMC-UOVSXWEZSA-N 0 2 439.537 4.152 40 30 IIEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N ZINC000018166659 569225916 /nfs/dbraw/zinc/22/59/16/569225916.db2.gz ZKGUGKVZYQMMRL-OAQYLSRUSA-N 0 2 438.516 4.266 40 30 IIEBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)c1 ZINC000408739356 569286714 /nfs/dbraw/zinc/28/67/14/569286714.db2.gz BFRALFQJBJZFSS-OEAKJJBVSA-N 0 2 437.455 4.112 40 30 IIEBLN Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2ccc(-c3ccccc3C#N)o2)C1=O ZINC000409235500 569287325 /nfs/dbraw/zinc/28/73/25/569287325.db2.gz BSKQSQUHGQCAQC-GZTJUZNOSA-N 0 2 431.835 4.447 40 30 IIEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000408819016 556864831 /nfs/dbraw/zinc/86/48/31/556864831.db2.gz ZMYNMFWXZXIZLR-NTEUORMPSA-N 0 2 449.677 4.325 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1O ZINC000409072140 556945984 /nfs/dbraw/zinc/94/59/84/556945984.db2.gz IRCHTBPJUBOIAJ-LFIBNONCSA-N 0 2 440.883 4.148 40 30 IIEBLN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O ZINC000409324835 557066989 /nfs/dbraw/zinc/06/69/89/557066989.db2.gz VUMWVQOJXZFALH-NSHDSACASA-N 0 2 445.273 4.169 40 30 IIEBLN COC(=O)[C@@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]2(C)CC[C@@H]2C(C)(C)[C@@H]3CC[C@@]21C(=O)O3 ZINC000118917155 557492980 /nfs/dbraw/zinc/49/29/80/557492980.db2.gz LISLGICORSJAKO-UPRFKOSRSA-N 0 2 442.552 4.291 40 30 biogenic,in-vitro IIEBLN C#CCOc1c(CC=C)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000059135599 557815369 /nfs/dbraw/zinc/81/53/69/557815369.db2.gz WIZSWAGOXXJDIP-CPNJWEJPSA-N 0 2 434.423 4.082 40 30 IIEBLN COC(=O)[C@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253500779 560038967 /nfs/dbraw/zinc/03/89/67/560038967.db2.gz LISLGICORSJAKO-IFAWGJLXSA-N 0 2 442.552 4.291 40 30 biogenic,in-vitro IIEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)cc1 ZINC000408530633 555725391 /nfs/dbraw/zinc/72/53/91/555725391.db2.gz FKMRMTQUQCPGTI-ZDUSSCGKSA-N 0 2 434.677 4.012 40 30 IIEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)cc1 ZINC000408537681 555781675 /nfs/dbraw/zinc/78/16/75/555781675.db2.gz WQIOCRNOBWYLOL-CYBMUJFWSA-N 0 2 434.677 4.012 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC ZINC000408788403 556856682 /nfs/dbraw/zinc/85/66/82/556856682.db2.gz CTOYLUDVTBLZHK-LDADJPATSA-N 0 2 440.883 4.142 40 30 IIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OCC ZINC000408798348 556857499 /nfs/dbraw/zinc/85/74/99/556857499.db2.gz HVZBJPZJQQPHMC-GZTJUZNOSA-N 0 2 440.883 4.278 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC ZINC000408819102 556864824 /nfs/dbraw/zinc/86/48/24/556864824.db2.gz WRWWKRVCISJLMQ-MHWRWJLKSA-N 0 2 440.883 4.197 40 30 IIEBLN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000020157654 556993475 /nfs/dbraw/zinc/99/34/75/556993475.db2.gz ZXJXCHQVWRYZIC-JKHIYUEESA-N 0 2 435.336 4.334 40 30 IIEBLN C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000020157654 556993478 /nfs/dbraw/zinc/99/34/78/556993478.db2.gz ZXJXCHQVWRYZIC-JKHIYUEESA-N 0 2 435.336 4.334 40 30 IIEBLN C=CCc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OC)c1OCc1ccccc1 ZINC000409332597 557065841 /nfs/dbraw/zinc/06/58/41/557065841.db2.gz KYCPAEJXHZBKTQ-ZHACJKMWSA-N 0 2 435.436 4.283 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000016688407 568830011 /nfs/dbraw/zinc/83/00/11/568830011.db2.gz ZDBLMGAQGPPHQU-UVTDQMKNSA-N 0 2 444.846 4.109 40 30 IIEBLN CCNC(=O)C[C@@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O ZINC000020608887 521738947 /nfs/dbraw/zinc/73/89/47/521738947.db2.gz RUVLSDVVDUFLRO-VUDXFGETSA-N 0 2 435.471 4.363 40 30 IIEBLN CCNC(=O)CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O ZINC000020608887 521738948 /nfs/dbraw/zinc/73/89/48/521738948.db2.gz RUVLSDVVDUFLRO-VUDXFGETSA-N 0 2 435.471 4.363 40 30 IIEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1C(F)(F)F ZINC000408536571 555772939 /nfs/dbraw/zinc/77/29/39/555772939.db2.gz SDGRLHWDUPWXIL-GFCCVEGCSA-N 0 2 443.303 4.326 40 30 IIEBLN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1 ZINC000016310596 556599668 /nfs/dbraw/zinc/59/96/68/556599668.db2.gz BDTSHEJDJZZRDU-LPYMAVHISA-N 0 2 425.466 4.469 40 30 IIEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC ZINC000408983298 556908292 /nfs/dbraw/zinc/90/82/92/556908292.db2.gz LGGFSGGUEWOGPI-BOPFTXTBSA-N 0 2 440.883 4.278 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)cc1 ZINC000020168753 556994545 /nfs/dbraw/zinc/99/45/45/556994545.db2.gz VGCHIMVLTNZHMY-OAFDPHIXSA-N 0 2 439.537 4.070 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2C)cc1 ZINC000020168753 556994549 /nfs/dbraw/zinc/99/45/49/556994549.db2.gz VGCHIMVLTNZHMY-OAFDPHIXSA-N 0 2 439.537 4.070 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 ZINC000101603541 557294486 /nfs/dbraw/zinc/29/44/86/557294486.db2.gz DRJJMCGWISKRMC-ZSMQMEODSA-N 0 2 439.537 4.152 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3cccc(C)c3)C(=O)N2CC)cc1 ZINC000101603541 557294489 /nfs/dbraw/zinc/29/44/89/557294489.db2.gz DRJJMCGWISKRMC-ZSMQMEODSA-N 0 2 439.537 4.152 40 30 IIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1O ZINC000059198347 557818520 /nfs/dbraw/zinc/81/85/20/557818520.db2.gz OZANIJCAIKKKFK-MHWRWJLKSA-N 0 2 427.254 4.390 40 30 IIEBLN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccccc1 ZINC000016043898 568868575 /nfs/dbraw/zinc/86/85/75/568868575.db2.gz YFCLPOQBUYDLSP-QAYGKXGKSA-N 0 2 434.443 4.046 40 30 IIEBLN C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccccc1 ZINC000016043898 568868577 /nfs/dbraw/zinc/86/85/77/568868577.db2.gz YFCLPOQBUYDLSP-QAYGKXGKSA-N 0 2 434.443 4.046 40 30 IIEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1sccc1C ZINC000009613505 555601621 /nfs/dbraw/zinc/60/16/21/555601621.db2.gz HJTHQVNKAMGJFZ-UDWIEESQSA-N 0 2 446.510 4.220 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC ZINC000408854926 556871917 /nfs/dbraw/zinc/87/19/17/556871917.db2.gz BHAVBUUJEITDIO-KGENOOAVSA-N 0 2 448.519 4.496 40 30 IIEBLN C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000409049572 556932402 /nfs/dbraw/zinc/93/24/02/556932402.db2.gz WQTFQSXEHNGYQW-OQLLNIDSSA-N 0 2 449.677 4.325 40 30 IIEBLN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Cl)c1 ZINC000409277014 557041358 /nfs/dbraw/zinc/04/13/58/557041358.db2.gz AKNJONYIYBHGQD-UHFFFAOYSA-N 0 2 427.085 4.362 40 30 IIEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000101663544 557294775 /nfs/dbraw/zinc/29/47/75/557294775.db2.gz ISAJMECNKAYNCS-NPNYCVGBSA-N 0 2 445.928 4.107 40 30 IIEBLN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000101663544 557294777 /nfs/dbraw/zinc/29/47/77/557294777.db2.gz ISAJMECNKAYNCS-NPNYCVGBSA-N 0 2 445.928 4.107 40 30 IIEBLN Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)S1 ZINC000059459377 557821161 /nfs/dbraw/zinc/82/11/61/557821161.db2.gz CGEBZPRPSPMIQJ-AUWJEWJLSA-N 0 2 434.271 4.263 40 30 IIEBLN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1 ZINC000254647509 569209381 /nfs/dbraw/zinc/20/93/81/569209381.db2.gz ZUVOTKSZXLTFMO-OZVWTPNBSA-N 0 2 425.466 4.083 40 30 IIEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N ZINC000109790694 569253607 /nfs/dbraw/zinc/25/36/07/569253607.db2.gz ZKGUGKVZYQMMRL-NRFANRHFSA-N 0 2 438.516 4.266 40 30 IIEBLN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(Br)c1OC ZINC000033397609 569261767 /nfs/dbraw/zinc/26/17/67/569261767.db2.gz MJINJVXJPZXUFC-KPANDAATSA-N 0 2 425.329 4.341 40 30 IIEBLN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(Br)c1OC ZINC000136195650 556722372 /nfs/dbraw/zinc/72/23/72/556722372.db2.gz MJINJVXJPZXUFC-HWWZCSJCSA-N 0 2 425.329 4.341 40 30 IIEBLN C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000409044515 556929990 /nfs/dbraw/zinc/92/99/90/556929990.db2.gz VPXXDSRBGUQEAX-OVCLIPMQSA-N 0 2 449.677 4.325 40 30 IIEBLN C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000409048033 556931781 /nfs/dbraw/zinc/93/17/81/556931781.db2.gz QMLLBRFGBJGYJK-OQLLNIDSSA-N 0 2 435.238 4.364 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OC)c1OC ZINC000409064824 556941116 /nfs/dbraw/zinc/94/11/16/556941116.db2.gz GPFPIUDTRCHTAV-LICLKQGHSA-N 0 2 440.883 4.061 40 30 IIEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000101663539 557294760 /nfs/dbraw/zinc/29/47/60/557294760.db2.gz ISAJMECNKAYNCS-LWYOUWALSA-N 0 2 445.928 4.107 40 30 IIEBLN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000101663539 557294764 /nfs/dbraw/zinc/29/47/64/557294764.db2.gz ISAJMECNKAYNCS-LWYOUWALSA-N 0 2 445.928 4.107 40 30 IIEBLN Oc1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)cc1Br ZINC000015015502 556484886 /nfs/dbraw/zinc/48/48/86/556484886.db2.gz KKBUCHHRPKLRDT-UFWORHAWSA-N 0 2 449.106 4.215 40 30 IIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408797141 556857283 /nfs/dbraw/zinc/85/72/83/556857283.db2.gz GHSVDZNZSPUQGE-XSFVSMFZSA-N 0 2 430.847 4.172 40 30 IIEBLN Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1 ZINC000408904333 556883798 /nfs/dbraw/zinc/88/37/98/556883798.db2.gz HZKVHILJYMHGBV-NVNXTCNLSA-N 0 2 434.271 4.263 40 30 IIEBLN C=CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000408991261 556911672 /nfs/dbraw/zinc/91/16/72/556911672.db2.gz PZGRSICBQWKSDG-QNGOZBTKSA-N 0 2 446.503 4.217 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OCC ZINC000409068439 556942886 /nfs/dbraw/zinc/94/28/86/556942886.db2.gz SQJYPQPAFRQPQG-WOJGMQOQSA-N 0 2 440.883 4.142 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OCC ZINC000409071621 556945741 /nfs/dbraw/zinc/94/57/41/556945741.db2.gz HOVFUTWRAOZRFL-FOWTUZBSSA-N 0 2 440.883 4.142 40 30 IIEBLN C/C(=N\N=C1/NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Cl)cc1 ZINC000020157634 556993332 /nfs/dbraw/zinc/99/33/32/556993332.db2.gz AFTHSYXSHDZSKV-PZLKWIMZSA-N 0 2 435.336 4.334 40 30 IIEBLN C/C(=N\N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Cl)cc1 ZINC000020157634 556993335 /nfs/dbraw/zinc/99/33/35/556993335.db2.gz AFTHSYXSHDZSKV-PZLKWIMZSA-N 0 2 435.336 4.334 40 30 IIEBLN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000010489276 556336319 /nfs/dbraw/zinc/33/63/19/556336319.db2.gz WINCUZJWUOCWON-SDCZFJSOSA-N 0 2 439.497 4.392 40 30 IIEBLN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000010489276 556336323 /nfs/dbraw/zinc/33/63/23/556336323.db2.gz WINCUZJWUOCWON-SDCZFJSOSA-N 0 2 439.497 4.392 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OCC ZINC000408773638 556848208 /nfs/dbraw/zinc/84/82/08/556848208.db2.gz SKWUWIMIPHJBKO-XSFVSMFZSA-N 0 2 434.492 4.187 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC ZINC000408801748 556858846 /nfs/dbraw/zinc/85/88/46/556858846.db2.gz VOGHDOGCDNQILV-MHWRWJLKSA-N 0 2 440.883 4.197 40 30 IIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408809279 556861908 /nfs/dbraw/zinc/86/19/08/556861908.db2.gz GSYKCOBHNNDYNL-XSFVSMFZSA-N 0 2 444.874 4.480 40 30 IIEBLN C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000409048705 556932077 /nfs/dbraw/zinc/93/20/77/556932077.db2.gz URHGBJLUFCNLOS-MHWRWJLKSA-N 0 2 447.274 4.233 40 30 IIEBLN C=CCOc1cccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000224087391 557401830 /nfs/dbraw/zinc/40/18/30/557401830.db2.gz YTGCOVAPMOFHJW-UHFFFAOYSA-N 0 2 442.562 4.386 40 30 IIEBLN CC(C)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1 ZINC000101650548 568847464 /nfs/dbraw/zinc/84/74/64/568847464.db2.gz HMSIJXNQFCRSCV-KHOFPDMRSA-N 0 2 426.498 4.308 40 30 IIEBLN COc1cc(Br)c(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000033703704 569261840 /nfs/dbraw/zinc/26/18/40/569261840.db2.gz CQJMBTIDRXUUEY-UDVIPCCRSA-N 0 2 425.329 4.341 40 30 IIEBLN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNc3sc4c(c3C#N)CCCC4)C2=O)c(C)c1 ZINC000408527698 569286401 /nfs/dbraw/zinc/28/64/01/569286401.db2.gz GFOARNLGUAZCPS-GZTJUZNOSA-N 0 2 434.521 4.003 40 30 IIEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cccs1 ZINC000012561429 524641937 /nfs/dbraw/zinc/64/19/37/524641937.db2.gz ZLZISLBHBAVXEB-DEDYPNTBSA-N 0 2 446.510 4.302 40 30 IIEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccccc1C(F)(F)F ZINC000408536574 555772971 /nfs/dbraw/zinc/77/29/71/555772971.db2.gz SDGRLHWDUPWXIL-LBPRGKRZSA-N 0 2 443.303 4.326 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC ZINC000408868671 556874195 /nfs/dbraw/zinc/87/41/95/556874195.db2.gz NIXKYLSVWKTSQQ-WJDWOHSUSA-N 0 2 440.883 4.142 40 30 IIEBLN CN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000408960275 556900281 /nfs/dbraw/zinc/90/02/81/556900281.db2.gz KORCJBDGOQMSIT-AQAUNXFGSA-N 0 2 446.532 4.475 40 30 IIEBLN COc1ccc(CN/N=C/c2cc(Br)c(O)c(Br)c2)cc1OC ZINC000020195704 556996913 /nfs/dbraw/zinc/99/69/13/556996913.db2.gz LMUKULAUAWGOBO-AWQFTUOYSA-N 0 2 444.123 4.058 40 30 IIEBLN O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000409293328 557050341 /nfs/dbraw/zinc/05/03/41/557050341.db2.gz KCUSLVYILVEBTQ-UHFFFAOYSA-N 0 2 426.388 4.306 40 30 IIEBLN O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000409303998 557055942 /nfs/dbraw/zinc/05/59/42/557055942.db2.gz IUUXYVRRNOLSSX-UHFFFAOYSA-N 0 2 426.388 4.306 40 30 IIEBLN CCOc1cccc(NC(=O)CC2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c1 ZINC000102406734 557301542 /nfs/dbraw/zinc/30/15/42/557301542.db2.gz HILVKXZZOCGEIR-DRGFOCDESA-N 0 2 427.526 4.074 40 30 IIEBLN COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H]3CC[C@@]12C(=O)O3 ZINC000253500783 560038969 /nfs/dbraw/zinc/03/89/69/560038969.db2.gz LISLGICORSJAKO-TVERRHHKSA-N 0 2 442.552 4.291 40 30 biogenic,in-vitro IIEBLN Cc1cccc(C)c1/N=C1/SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 ZINC000096400535 568899118 /nfs/dbraw/zinc/89/91/18/568899118.db2.gz RAZIBYSZXTXYJD-IPVOUAOMSA-N 0 2 438.509 4.334 40 30 IIEBLN Cc1cccc(C)c1/N=C1/S[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 ZINC000096400535 568899121 /nfs/dbraw/zinc/89/91/21/568899121.db2.gz RAZIBYSZXTXYJD-IPVOUAOMSA-N 0 2 438.509 4.334 40 30 IIEBLN COc1cc(Br)c(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000137976803 569262651 /nfs/dbraw/zinc/26/26/51/569262651.db2.gz CQJMBTIDRXUUEY-GIHWDFNMSA-N 0 2 425.329 4.341 40 30 IIEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OCC)cc3)N(C)C2=O)cc1 ZINC000020595555 520391115 /nfs/dbraw/zinc/39/11/15/520391115.db2.gz UMHSNMDZRFCRJC-KHUIZHDGSA-N 0 2 441.553 4.464 40 30 IIEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)cc1 ZINC000013880017 521072050 /nfs/dbraw/zinc/07/20/50/521072050.db2.gz ISUAQTOMNJDSOY-COPMAWBXSA-N 0 2 427.526 4.074 40 30 IIEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Br)c(Cl)c2)C1=O ZINC000408533509 555746984 /nfs/dbraw/zinc/74/69/84/555746984.db2.gz JYFMSQSSHXGLKQ-GFCCVEGCSA-N 0 2 434.677 4.012 40 30 IIEBLN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000010489278 556336223 /nfs/dbraw/zinc/33/62/23/556336223.db2.gz WINCUZJWUOCWON-MAKCPWPFSA-N 0 2 439.497 4.392 40 30 IIEBLN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000010489278 556336228 /nfs/dbraw/zinc/33/62/28/556336228.db2.gz WINCUZJWUOCWON-MAKCPWPFSA-N 0 2 439.497 4.392 40 30 IIEBLN CCc1nnc(C2=C(O)C(=Cc3cc4c(cc3Br)OCO4)SC2=N)s1 ZINC000136911079 556723112 /nfs/dbraw/zinc/72/31/12/556723112.db2.gz LPEZIKLDSYCBKC-YYUXNYDTSA-N 0 2 438.328 4.010 40 30 IIEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OC ZINC000408989061 556911888 /nfs/dbraw/zinc/91/18/88/556911888.db2.gz JPOTXKWTTYYHNX-ZHZULCJRSA-N 0 2 434.492 4.051 40 30 IIEBLN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000409320711 557059488 /nfs/dbraw/zinc/05/94/88/557059488.db2.gz DVEXFBJVYDPOOI-NSHDSACASA-N 0 2 445.273 4.169 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC ZINC000014133049 557421628 /nfs/dbraw/zinc/42/16/28/557421628.db2.gz XLFKUEFTDHBHFM-LFIBNONCSA-N 0 2 440.883 4.278 40 30 IIEBLN O=C(CC1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000002546209 569211329 /nfs/dbraw/zinc/21/13/29/569211329.db2.gz OFLXDOGSBQALAP-NXXNCQRDSA-N 0 2 446.454 4.321 40 30 IIEBLN O=C(C[C@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000002546209 569211330 /nfs/dbraw/zinc/21/13/30/569211330.db2.gz OFLXDOGSBQALAP-NXXNCQRDSA-N 0 2 446.454 4.321 40 30 IIEBLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cccs1 ZINC000035238107 524642961 /nfs/dbraw/zinc/64/29/61/524642961.db2.gz ZLZISLBHBAVXEB-MOSHPQCFSA-N 0 2 446.510 4.302 40 30 IIEBLN CCOc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000016754321 556638659 /nfs/dbraw/zinc/63/86/59/556638659.db2.gz VZMMYRNDVGYOPQ-INIZCTEOSA-N 0 2 437.443 4.352 40 30 IIEBLN CCOc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000016754321 556638665 /nfs/dbraw/zinc/63/86/65/556638665.db2.gz VZMMYRNDVGYOPQ-INIZCTEOSA-N 0 2 437.443 4.352 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 ZINC000101662076 557294779 /nfs/dbraw/zinc/29/47/79/557294779.db2.gz QYPVAGFIYCIZLP-LWYOUWALSA-N 0 2 445.928 4.107 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2/S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 ZINC000101662076 557294783 /nfs/dbraw/zinc/29/47/83/557294783.db2.gz QYPVAGFIYCIZLP-LWYOUWALSA-N 0 2 445.928 4.107 40 30 IIEBLN O=C(CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000016739648 568893850 /nfs/dbraw/zinc/89/38/50/568893850.db2.gz OFLXDOGSBQALAP-HQICNDPWSA-N 0 2 446.454 4.321 40 30 IIEBLN O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000016739648 568893851 /nfs/dbraw/zinc/89/38/51/568893851.db2.gz OFLXDOGSBQALAP-HQICNDPWSA-N 0 2 446.454 4.321 40 30 IIEBLN CCOC(=O)Oc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc1OC ZINC000137542097 569262584 /nfs/dbraw/zinc/26/25/84/569262584.db2.gz XITNFAACGBXOLT-SFRCHEHXSA-N 0 2 433.511 4.062 40 30 IIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCC#N)c(Br)c3)SC2=N)s1 ZINC000137564065 569262705 /nfs/dbraw/zinc/26/27/05/569262705.db2.gz JSLILMBNMNYKJH-XVWKJJMHSA-N 0 2 449.355 4.183 40 30 IIEBLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000408897202 569286688 /nfs/dbraw/zinc/28/66/88/569286688.db2.gz IEKMJZLPCXBCRQ-CIAFOILYSA-N 0 2 444.878 4.286 40 30 IIEBLN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(CC)cc3)cc2)s1 ZINC000013388804 522778009 /nfs/dbraw/zinc/77/80/09/522778009.db2.gz AZEBZSIQSZUFCW-YPKPFQOOSA-N 0 2 442.566 4.272 40 30 IIEBLN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccccc2C)c([N+](=O)[O-])c1 ZINC000009096912 555509273 /nfs/dbraw/zinc/50/92/73/555509273.db2.gz LDXWQNPMRNYAAY-HYARGMPZSA-N 0 2 440.481 4.159 40 30 IIEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Br)c(Cl)c2)C1=O ZINC000408533510 555746870 /nfs/dbraw/zinc/74/68/70/555746870.db2.gz JYFMSQSSHXGLKQ-LBPRGKRZSA-N 0 2 434.677 4.012 40 30 IIEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)cc3Cl)C2=O)c1 ZINC000408537714 555782352 /nfs/dbraw/zinc/78/23/52/555782352.db2.gz WSPPFZZBXCESJD-ZDUSSCGKSA-N 0 2 434.677 4.012 40 30 IIEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408772535 556847907 /nfs/dbraw/zinc/84/79/07/556847907.db2.gz MPSVJWHECJIFBI-RCCKNPSSSA-N 0 2 446.503 4.353 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OC ZINC000408852213 556869905 /nfs/dbraw/zinc/86/99/05/556869905.db2.gz DKGYOJVWIADWSA-DEDYPNTBSA-N 0 2 434.492 4.106 40 30 IIEBLN CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(Br)cc1 ZINC000408962963 556901510 /nfs/dbraw/zinc/90/15/10/556901510.db2.gz LKZBKLMALXYNCP-ZMMCEODWSA-N 0 2 434.271 4.297 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OCC)c1OC ZINC000409072579 556946244 /nfs/dbraw/zinc/94/62/44/556946244.db2.gz SYGOVBGMOCXCRK-FOWTUZBSSA-N 0 2 440.883 4.142 40 30 IIEBLN CCCOc1ccc(NC(=O)CC2S/C(=N/c3cccc(OC)c3)N(C)C2=O)cc1 ZINC000102406378 557301516 /nfs/dbraw/zinc/30/15/16/557301516.db2.gz ZLEWTOAPEVSLPX-DRGFOCDESA-N 0 2 427.526 4.074 40 30 IIEBLN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(OC)c3)N(C)C2=O)cc1 ZINC000102406378 557301517 /nfs/dbraw/zinc/30/15/17/557301517.db2.gz ZLEWTOAPEVSLPX-DRGFOCDESA-N 0 2 427.526 4.074 40 30 IIEBLN Cc1cc(Cl)ccc1/N=C1/SC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000101651070 568847326 /nfs/dbraw/zinc/84/73/26/568847326.db2.gz BUUZFHUIDAANQO-QKDOTCOFSA-N 0 2 432.889 4.147 40 30 IIEBLN Cc1cc(Cl)ccc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000101651070 568847327 /nfs/dbraw/zinc/84/73/27/568847327.db2.gz BUUZFHUIDAANQO-QKDOTCOFSA-N 0 2 432.889 4.147 40 30 IIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCC#N)c(Br)c3)SC2=N)s1 ZINC000033470132 569261704 /nfs/dbraw/zinc/26/17/04/569261704.db2.gz JSLILMBNMNYKJH-WZIRQDFCSA-N 0 2 449.355 4.183 40 30 IIEBLN CC(C)c1ccc(/N=C2/SC(CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1 ZINC000101650544 519834287 /nfs/dbraw/zinc/83/42/87/519834287.db2.gz HMSIJXNQFCRSCV-VEGAHXMMSA-N 0 2 426.498 4.308 40 30 IIEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(OC)c3)N(CC)C2=O)cc1 ZINC000020595557 520390991 /nfs/dbraw/zinc/39/09/91/520390991.db2.gz ZFJHQCBAMDKHDA-ZPKJPUMHSA-N 0 2 441.553 4.464 40 30 IIEBLN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(OC)c3)N(CC)C2=O)cc1 ZINC000020595557 520390995 /nfs/dbraw/zinc/39/09/95/520390995.db2.gz ZFJHQCBAMDKHDA-ZPKJPUMHSA-N 0 2 441.553 4.464 40 30 IIEBLN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1 ZINC000059254528 521501328 /nfs/dbraw/zinc/50/13/28/521501328.db2.gz XDALYMUYUVDKPF-UOVSXWEZSA-N 0 2 439.537 4.070 40 30 IIEBLN Cn1c2ccccc2s/c1=N\N=C\c1cc(Br)c(O)c(Br)c1 ZINC000012570492 527118716 /nfs/dbraw/zinc/11/87/16/527118716.db2.gz CALZKEOKJCVVMX-KISROBOPSA-N 0 2 441.148 4.405 40 30 IIEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)cc1 ZINC000408530629 555725319 /nfs/dbraw/zinc/72/53/19/555725319.db2.gz FKMRMTQUQCPGTI-CYBMUJFWSA-N 0 2 434.677 4.012 40 30 IIEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)c1 ZINC000408538189 555777066 /nfs/dbraw/zinc/77/70/66/555777066.db2.gz ZBXZPBYMORSFHO-ZDUSSCGKSA-N 0 2 434.677 4.012 40 30 IIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000408803708 556859999 /nfs/dbraw/zinc/85/99/99/556859999.db2.gz SJXCHWABCWMXDM-NTEUORMPSA-N 0 2 447.274 4.233 40 30 IIEBLN C#CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)c1 ZINC000408940271 556896577 /nfs/dbraw/zinc/89/65/77/556896577.db2.gz USKXXKCPSRJIFP-XNTDXEJSSA-N 0 2 448.784 4.037 40 30 IIEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC ZINC000408991241 556911686 /nfs/dbraw/zinc/91/16/86/556911686.db2.gz PXBFJTQDSMHODM-QNGOZBTKSA-N 0 2 448.519 4.441 40 30 IIEBLN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000059135236 557814960 /nfs/dbraw/zinc/81/49/60/557814960.db2.gz XVESLMNUKFDIDD-OQLLNIDSSA-N 0 2 428.803 4.006 40 30 IIEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(OC)c3)N(CC)C2=O)cc1 ZINC000020608971 521071863 /nfs/dbraw/zinc/07/18/63/521071863.db2.gz WPLZZLBGLFFDMM-COPMAWBXSA-N 0 2 427.526 4.074 40 30 IIEBLN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(OC)c3)N(CC)C2=O)cc1 ZINC000020608971 521071867 /nfs/dbraw/zinc/07/18/67/521071867.db2.gz WPLZZLBGLFFDMM-COPMAWBXSA-N 0 2 427.526 4.074 40 30 IIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408808476 556861553 /nfs/dbraw/zinc/86/15/53/556861553.db2.gz JBPVZXTXOLQGQH-XSFVSMFZSA-N 0 2 444.874 4.480 40 30 IIEBLN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000409326812 557061703 /nfs/dbraw/zinc/06/17/03/557061703.db2.gz OOURSZBVIXRNPV-LLVKDONJSA-N 0 2 445.273 4.169 40 30 IIEBLN O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc([N+](=O)[O-])c(O)cc1O ZINC000059566780 557824264 /nfs/dbraw/zinc/82/42/64/557824264.db2.gz XUBJXVTUFSNEHM-ACAGNQJTSA-N 0 2 426.237 4.204 40 30 IIEBLN CCOc1ccc(/N=C2/SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2C)cc1 ZINC000059254517 520859757 /nfs/dbraw/zinc/85/97/57/520859757.db2.gz JBIZXVHLOHQHNX-RSTPCFTMSA-N 0 2 427.526 4.074 40 30 IIEBLN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1-c1ccccc1 ZINC000001085823 556750155 /nfs/dbraw/zinc/75/01/55/556750155.db2.gz DYEAIHAOGLKZOG-UHFFFAOYSA-N 0 2 446.410 4.350 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000408773685 556848114 /nfs/dbraw/zinc/84/81/14/556848114.db2.gz WLFJXAPOBJQSIW-GZTJUZNOSA-N 0 2 440.883 4.278 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC ZINC000408779470 556853945 /nfs/dbraw/zinc/85/39/45/556853945.db2.gz FGKLJLVUSMKZIJ-KGENOOAVSA-N 0 2 448.519 4.496 40 30 IIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408798022 556857602 /nfs/dbraw/zinc/85/76/02/556857602.db2.gz DLGFKFYTHGUOSJ-XMHGGMMESA-N 0 2 444.874 4.480 40 30 IIEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1C ZINC000408853220 556870119 /nfs/dbraw/zinc/87/01/19/556870119.db2.gz PZYJQTKZMOCKLE-OVCLIPMQSA-N 0 2 444.274 4.179 40 30 IIEBLN C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000409060411 556937374 /nfs/dbraw/zinc/93/73/74/556937374.db2.gz ZRFDMZSLBXRJAZ-UKTHLTGXSA-N 0 2 449.677 4.325 40 30 IIEBLN C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000409074454 556943292 /nfs/dbraw/zinc/94/32/92/556943292.db2.gz LVZFZRMLVUYSMX-HMMYKYKNSA-N 0 2 432.476 4.045 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1O ZINC000409108605 556959884 /nfs/dbraw/zinc/95/98/84/556959884.db2.gz VLKVCGDBTVTUPX-UKTHLTGXSA-N 0 2 447.274 4.103 40 30 IIEBLN CCOc1cccc(NC(=O)CC2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c1 ZINC000102406735 557301857 /nfs/dbraw/zinc/30/18/57/557301857.db2.gz HILVKXZZOCGEIR-RSTPCFTMSA-N 0 2 427.526 4.074 40 30 IIEBLN Cc1cc(Cl)ccc1/N=C1/SC(CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000101651074 568847459 /nfs/dbraw/zinc/84/74/59/568847459.db2.gz BUUZFHUIDAANQO-UFIXSJTLSA-N 0 2 432.889 4.147 40 30 IIEBLN Cc1cc(Cl)ccc1/N=C1/S[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])C(=O)N1C ZINC000101651074 568847462 /nfs/dbraw/zinc/84/74/62/568847462.db2.gz BUUZFHUIDAANQO-UFIXSJTLSA-N 0 2 432.889 4.147 40 30 IIEBLN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000408897278 569286710 /nfs/dbraw/zinc/28/67/10/569286710.db2.gz ISKVPKPOIAESJB-YDZHTSKRSA-N 0 2 438.487 4.249 40 30 IIEBLN O=C(C[C@H]1SC(=NN=CC=Cc2ccccc2)NC1=O)c1ccc(Br)cc1 ZINC000002589874 555789199 /nfs/dbraw/zinc/78/91/99/555789199.db2.gz CBHOOEVNTPXVEI-DFMHBSKISA-N 0 2 442.338 4.309 40 30 IIEBLN O=C(CC1SC(=NN=CC=Cc2ccccc2)NC1=O)c1ccc(Br)cc1 ZINC000002589874 555789201 /nfs/dbraw/zinc/78/92/01/555789201.db2.gz CBHOOEVNTPXVEI-DFMHBSKISA-N 0 2 442.338 4.309 40 30 IIEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=[NH+]c1cc(=O)n(-c2ccccc2)[n-]1)c1ccccc1 ZINC000016249346 556594491 /nfs/dbraw/zinc/59/44/91/556594491.db2.gz JYGLAIMVVSAKQR-IMVLJIQESA-N 0 2 435.487 4.474 40 30 IIEBLN C=CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000408897180 556880338 /nfs/dbraw/zinc/88/03/38/556880338.db2.gz HXXLXLZKTLSJTN-RGEXLXHISA-N 0 2 440.883 4.360 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OC)c1OC ZINC000409070333 556944629 /nfs/dbraw/zinc/94/46/29/556944629.db2.gz FLRRTCXLRUNWKR-LFIBNONCSA-N 0 2 440.883 4.061 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1 ZINC000020168763 556994604 /nfs/dbraw/zinc/99/46/04/556994604.db2.gz KVCJWKYOCIDRJJ-JEBJBBSMSA-N 0 2 445.928 4.107 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1 ZINC000020168763 556994605 /nfs/dbraw/zinc/99/46/05/556994605.db2.gz KVCJWKYOCIDRJJ-JEBJBBSMSA-N 0 2 445.928 4.107 40 30 IIEBLN COc1ccccc1NC(=O)CC1S/C(=N\c2cccc(C(F)(F)F)c2)N(C)C1=O ZINC000020220342 557000476 /nfs/dbraw/zinc/00/04/76/557000476.db2.gz KXISDSAMZPAVCY-PWEHGMCJSA-N 0 2 437.443 4.304 40 30 IIEBLN COc1ccccc1NC(=O)C[C@H]1S/C(=N\c2cccc(C(F)(F)F)c2)N(C)C1=O ZINC000020220342 557000479 /nfs/dbraw/zinc/00/04/79/557000479.db2.gz KXISDSAMZPAVCY-PWEHGMCJSA-N 0 2 437.443 4.304 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2/SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 ZINC000101662070 557294739 /nfs/dbraw/zinc/29/47/39/557294739.db2.gz QYPVAGFIYCIZLP-NPNYCVGBSA-N 0 2 445.928 4.107 40 30 IIEBLN CCOC(=O)c1ccc(/N=C2/S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1 ZINC000101662070 557294743 /nfs/dbraw/zinc/29/47/43/557294743.db2.gz QYPVAGFIYCIZLP-NPNYCVGBSA-N 0 2 445.928 4.107 40 30 IIEBLN N#CCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000059198245 557818484 /nfs/dbraw/zinc/81/84/84/557818484.db2.gz HIOULQZXPQDDQN-GZTJUZNOSA-N 0 2 449.264 4.434 40 30 IIEBLN Cc1nc2sc3c(c2c(=O)n1/N=C/c1c(O)c([N+](=O)[O-])cc2ccccc21)CCCC3 ZINC000408719601 556143319 /nfs/dbraw/zinc/14/33/19/556143319.db2.gz ZGGLNKZKMACNRG-FOKLQQMPSA-N 0 2 434.477 4.294 40 30 IIEBLN CCOc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000016754318 556638688 /nfs/dbraw/zinc/63/86/88/556638688.db2.gz VZMMYRNDVGYOPQ-MRXNPFEDSA-N 0 2 437.443 4.352 40 30 IIEBLN CCOc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000016754318 556638690 /nfs/dbraw/zinc/63/86/90/556638690.db2.gz VZMMYRNDVGYOPQ-MRXNPFEDSA-N 0 2 437.443 4.352 40 30 IIEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000408805655 556860862 /nfs/dbraw/zinc/86/08/62/556860862.db2.gz BLRHHXOWWLVYTB-OQLLNIDSSA-N 0 2 447.274 4.233 40 30 IIEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Cl ZINC000409043802 556929996 /nfs/dbraw/zinc/92/99/96/556929996.db2.gz AODZZIOCTRRKMQ-XYOKQWHBSA-N 0 2 449.677 4.325 40 30 IIEBLN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Cl)c1OCC#N ZINC000059135471 557815313 /nfs/dbraw/zinc/81/53/13/557815313.db2.gz REIHMKCWFOETIE-OQLLNIDSSA-N 0 2 443.818 4.287 40 30 IIEBLN CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(Br)c1O ZINC000033759039 569261883 /nfs/dbraw/zinc/26/18/83/569261883.db2.gz QUZDLFSZXFMUDL-KPANDAATSA-N 0 2 425.329 4.428 40 30 IIEBLN Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 ZINC000012602947 524244942 /nfs/dbraw/zinc/24/49/42/524244942.db2.gz RAZIBYSZXTXYJD-FNWSHLARSA-N 0 2 438.509 4.334 40 30 IIEBLN Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N1C1CC1 ZINC000012602947 524244952 /nfs/dbraw/zinc/24/49/52/524244952.db2.gz RAZIBYSZXTXYJD-FNWSHLARSA-N 0 2 438.509 4.334 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OC ZINC000408772854 556848036 /nfs/dbraw/zinc/84/80/36/556848036.db2.gz RVOYBLUSRWTTCN-LDADJPATSA-N 0 2 440.883 4.142 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCC ZINC000408775230 556848641 /nfs/dbraw/zinc/84/86/41/556848641.db2.gz GCBBVEBTVRBRAY-DEDYPNTBSA-N 0 2 434.492 4.106 40 30 IIEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408814287 556865293 /nfs/dbraw/zinc/86/52/93/556865293.db2.gz OUTHKZWKDFDNSB-CJLVFECKSA-N 0 2 442.471 4.470 40 30 IIEBLN CN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000408962191 556901313 /nfs/dbraw/zinc/90/13/13/556901313.db2.gz XCOVPUCGBUTLBL-AQAUNXFGSA-N 0 2 446.532 4.475 40 30 IIEBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)cc1 ZINC000408981826 556907919 /nfs/dbraw/zinc/90/79/19/556907919.db2.gz CUUWULJIZBKWOI-DHDCSXOGSA-N 0 2 444.274 4.125 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCCC ZINC000409070113 556944642 /nfs/dbraw/zinc/94/46/42/556944642.db2.gz KPBLYLQMUGNFAK-CPNJWEJPSA-N 0 2 438.455 4.018 40 30 IIEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Br)c(Cl)c3)C2=O)c1 ZINC000408538188 555777139 /nfs/dbraw/zinc/77/71/39/555777139.db2.gz ZBXZPBYMORSFHO-CYBMUJFWSA-N 0 2 434.677 4.012 40 30 IIEBLN O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cc(Cl)cc3c2OCOC3)cc1 ZINC000100395234 556530502 /nfs/dbraw/zinc/53/05/02/556530502.db2.gz NWYZGNZARUUNQH-ZVBGSRNCSA-N 0 2 435.914 4.214 40 30 IIEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000408787348 556856643 /nfs/dbraw/zinc/85/66/43/556856643.db2.gz YGFFVBXMJWOHRE-CXUHLZMHSA-N 0 2 443.286 4.289 40 30 IIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC ZINC000408804733 556860502 /nfs/dbraw/zinc/86/05/02/556860502.db2.gz GZYIESUYZZPKEJ-GZTJUZNOSA-N 0 2 440.883 4.278 40 30 IIEBLN CC/N=C1\S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N1CC ZINC000408855987 556871884 /nfs/dbraw/zinc/87/18/84/556871884.db2.gz HOZAZZHGEDWOCT-PTTHNCPPSA-N 0 2 434.153 4.229 40 30 IIEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OC ZINC000408986743 556909694 /nfs/dbraw/zinc/90/96/94/556909694.db2.gz DHXWZTNQHGSVNB-YVLHZVERSA-N 0 2 440.883 4.061 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1O ZINC000409064648 556941083 /nfs/dbraw/zinc/94/10/83/556941083.db2.gz DWBUUQWPKCYBLL-RIYZIHGNSA-N 0 2 447.274 4.103 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(OCC)c1O ZINC000409072143 556946081 /nfs/dbraw/zinc/94/60/81/556946081.db2.gz ISLPHCPQMUHEOU-LICLKQGHSA-N 0 2 440.883 4.148 40 30 IIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCCC ZINC000409073253 556946456 /nfs/dbraw/zinc/94/64/56/556946456.db2.gz LOKDJTSCLQERDI-KGENOOAVSA-N 0 2 448.519 4.496 40 30 IIEBLN CCOc1cccc(NC(=O)CC2S/C(=N/N=C(\C)c3ccc(Cl)cc3)NC2=O)c1 ZINC000020189836 556995932 /nfs/dbraw/zinc/99/59/32/556995932.db2.gz URNCWPMDCCTPNV-PYGAFPFSSA-N 0 2 444.944 4.079 40 30 IIEBLN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N/N=C(\C)c3ccc(Cl)cc3)NC2=O)c1 ZINC000020189836 556995938 /nfs/dbraw/zinc/99/59/38/556995938.db2.gz URNCWPMDCCTPNV-PYGAFPFSSA-N 0 2 444.944 4.079 40 30 IIEBLN CCOc1cccc(NC(=O)CC2S/C(=N/N=C(\C)c3ccc(Cl)cc3)NC2=O)c1 ZINC000020189838 556996035 /nfs/dbraw/zinc/99/60/35/556996035.db2.gz URNCWPMDCCTPNV-YBNTXHARSA-N 0 2 444.944 4.079 40 30 IIEBLN CCOc1cccc(NC(=O)C[C@H]2S/C(=N/N=C(\C)c3ccc(Cl)cc3)NC2=O)c1 ZINC000020189838 556996039 /nfs/dbraw/zinc/99/60/39/556996039.db2.gz URNCWPMDCCTPNV-YBNTXHARSA-N 0 2 444.944 4.079 40 30 IIEBLN COC(=O)[C@@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@@H]3CC[C@]12C(=O)O3 ZINC000118917154 557493018 /nfs/dbraw/zinc/49/30/18/557493018.db2.gz LISLGICORSJAKO-NNPVUUHTSA-N 0 2 442.552 4.291 40 30 biogenic,in-vitro IIEBLN COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccc(C)o2)c([N+](=O)[O-])c1 ZINC000009403031 569295957 /nfs/dbraw/zinc/29/59/57/569295957.db2.gz POOSBAZQTJZAAL-KGENOOAVSA-N 0 2 444.469 4.142 40 30 IIEBLN