smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]([C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1)N(C)S(C)(=O)=O ZINC000028704886 204880231 /nfs/dbraw/zinc/88/02/31/204880231.db2.gz FSAROWUSNSOSHA-IFXJQAMLSA-N 0 0 376.909 3.818 1 30 GHEFRN COc1ccc2c(c1)OC[C@@H]1[C@H]2C2=C(OC1(C)C)C(=O)c1ccccc1C2=O ZINC000040940366 205076061 /nfs/dbraw/zinc/07/60/61/205076061.db2.gz YYTNYKVHDMBCNU-AEFFLSMTSA-N 0 0 376.408 3.930 1 30 GHEFRN CCOC(=O)[C@@]1(O)C[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)O1 ZINC000049802676 205130107 /nfs/dbraw/zinc/13/01/07/205130107.db2.gz RFVQRMREZSHATI-JLTOFOAXSA-N 0 0 378.852 3.739 1 30 GHEFRN O/N=C(/c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(Br)ccc1O ZINC000058590487 205177523 /nfs/dbraw/zinc/17/75/23/205177523.db2.gz KRPNIELSMDIHDA-PGMHBOJBSA-N 0 0 394.175 3.845 1 30 GHEFRN COC(=O)c1ccc(NC2=C(Cl)C(=O)O[C@@H]2OC(=O)c2ccccc2)cc1 ZINC000101679016 205624982 /nfs/dbraw/zinc/62/49/82/205624982.db2.gz QIMVLNZYLGDHGO-QTKYHAHDSA-N 0 0 387.775 3.725 1 30 GHEFRN COc1cccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)c1 ZINC000005809497 204153130 /nfs/dbraw/zinc/15/31/30/204153130.db2.gz SGRVWBWAYCZOIO-UHFFFAOYSA-N 0 0 383.498 3.950 1 30 GHEFRN C=CCN1C=C2C(=O)[C@@](C)(OC(=O)c3ccco3)C(=O)C(C=C)=C2C=C1C1CC1 ZINC000013817867 204515621 /nfs/dbraw/zinc/51/56/21/204515621.db2.gz XGYFCIHVQMAQGI-QHCPKHFHSA-N 0 0 391.423 3.509 3 30 GHEFRN CN1C[C@@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)CC1=O ZINC000043062260 205082046 /nfs/dbraw/zinc/08/20/46/205082046.db2.gz PXRLZBJNGWGVFB-HNNXBMFYSA-N 0 0 375.806 3.727 1 30 GHEFRN COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(=O)C(C)C)C2=O ZINC000066252742 205241690 /nfs/dbraw/zinc/24/16/90/205241690.db2.gz PUZWAWSBUHTJLQ-MRXNPFEDSA-N 0 0 386.444 3.933 1 30 GHEFRN Cc1nc(C#N)cc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)n1 ZINC000071341737 205283460 /nfs/dbraw/zinc/28/34/60/205283460.db2.gz UAHQMRMCBWBRIN-UHFFFAOYSA-N 0 0 385.512 3.520 1 30 GHEFRN C=CCn1nc(C(=O)OCC)cc1-c1sc(NC(=O)c2ccccc2)nc1C ZINC000061931518 206215311 /nfs/dbraw/zinc/21/53/11/206215311.db2.gz SZDRMYDLFNRQSZ-UHFFFAOYSA-N 0 0 396.472 3.930 3 30 GHEFRN C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3nc(C(C)C)no3)ncn1-2 ZINC000095586758 206217109 /nfs/dbraw/zinc/21/71/09/206217109.db2.gz WDHURHDZQABQNW-UHFFFAOYSA-N 0 0 394.438 3.773 1 30 GHEFRN CCCCCCCCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094890 717141107 /nfs/dbraw/zinc/14/11/07/717141107.db2.gz GFAZJTUXMHGTOC-OALUTQOASA-O 0 0 388.569 3.751 1 30 in-vitro GHEFRN [NH3+]CCC1=C[C@@H]([C@@H](C=O)CCCCCCC/C=C/[C@H](CO)CC(=O)[O-])CC1 ZINC000085489174 291134150 /nfs/dbraw/zinc/13/41/50/291134150.db2.gz KJXQYEYDBVXJCR-ZXAKMUFFSA-N 0 0 379.541 3.857 1 30 biogenic,in-vitro GHEFRN CCOC(=O)C1=C2Nc3cccc4cccc(c43)N2C=C(C(C)=O)[C@@H]1CC(C)=O ZINC000005582664 204141769 /nfs/dbraw/zinc/14/17/69/204141769.db2.gz ILTKWLLSSGRLGS-INIZCTEOSA-N 0 0 390.439 3.928 1 30 GHEFRN CCOc1ccc(F)c(CCNC(=S)Nc2ccc(C#N)cn2)c1Cl ZINC000013759863 204512299 /nfs/dbraw/zinc/51/22/99/204512299.db2.gz DUNMXVXAKKVRJV-UHFFFAOYSA-N 0 0 378.860 3.674 1 30 GHEFRN CCc1cc2c(cc1OS(N)(=O)=O)CC[C@H]1[C@@H]3CC[C@H](C#N)[C@@]3(C)CC[C@H]21 ZINC000029135370 204888043 /nfs/dbraw/zinc/88/80/43/204888043.db2.gz LDBCGDHAEWRTQW-AJBNAHFZSA-N 0 0 388.533 3.827 1 30 GHEFRN CCCCCCCc1nc(-c2ccc(C[NH2+]CCC[P@@](=O)([O-])O)cc2)no1 ZINC000036178226 205008641 /nfs/dbraw/zinc/00/86/41/205008641.db2.gz VKXANKHCILEVSX-UHFFFAOYSA-N 0 0 395.440 3.907 1 30 GHEFRN N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1ccc2c(c1)OCO2 ZINC000040846958 205073129 /nfs/dbraw/zinc/07/31/29/205073129.db2.gz SEUFHYLVIDKKKL-UHFFFAOYSA-N 0 0 388.408 3.660 1 30 GHEFRN COc1cc(OC)cc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)c1 ZINC000040939761 205076171 /nfs/dbraw/zinc/07/61/71/205076171.db2.gz JHTMEAABWLEITN-NRFANRHFSA-N 0 0 379.412 3.997 1 30 GHEFRN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1 ZINC000064539216 222072957 /nfs/dbraw/zinc/07/29/57/222072957.db2.gz DWSZFYYGLYLKIX-APWZRJJASA-N 0 0 375.424 3.545 1 30 GHEFRN CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cccc(F)c2)C1=O ZINC000013559395 204495637 /nfs/dbraw/zinc/49/56/37/204495637.db2.gz MZCIKHRDVJCTNC-UHFFFAOYSA-N 0 0 378.396 3.615 1 30 GHEFRN CC(C)(O)c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1I ZINC000028818441 204880939 /nfs/dbraw/zinc/88/09/39/204880939.db2.gz MTEOFIISAFHLQO-UHFFFAOYSA-N 0 0 394.134 3.890 1 30 GHEFRN C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1 ZINC000100608431 205005313 /nfs/dbraw/zinc/00/53/13/205005313.db2.gz OUBIGLZJPLNSOY-LUKWVAJMSA-N 0 0 387.479 3.928 1 30 GHEFRN CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CCCO)c(OC)c1 ZINC000043443095 205083630 /nfs/dbraw/zinc/08/36/30/205083630.db2.gz AIBWRGUTITUROI-LJQANCHMSA-N 0 0 395.540 3.574 1 30 GHEFRN CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C#N)cc3)sc21 ZINC000053276748 205134575 /nfs/dbraw/zinc/13/45/75/205134575.db2.gz WJTHCQYQRQIGRZ-UHFFFAOYSA-N 0 0 394.456 3.802 1 30 GHEFRN COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@@]43CO[S@@](=O)O3)CC[C@H]12 ZINC000071316380 205281036 /nfs/dbraw/zinc/28/10/36/205281036.db2.gz HMFFCRQRLZQTML-HCWQPJEESA-N 0 0 396.549 3.937 1 30 GHEFRN O=c1c2ccccc2nc(NN=Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000100479200 205608575 /nfs/dbraw/zinc/60/85/75/205608575.db2.gz GSYLIBKONXYFGQ-HMAPJEAMSA-N 0 0 385.383 3.740 1 30 GHEFRN CC(=O)c1cccc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)[nH]c21 ZINC000026170145 204840288 /nfs/dbraw/zinc/84/02/88/204840288.db2.gz DTDCOJBQMGVBBW-OYLFLEFRSA-N 0 0 382.419 3.864 1 30 GHEFRN Cc1ccc(C=NN[C@@H]2c3cc(Cl)ccc3Nc3nc(=O)[nH]c(C)c32)cc1 ZINC000031851902 204905734 /nfs/dbraw/zinc/90/57/34/204905734.db2.gz SUFCOEMULBSBMY-CIQOZVAXSA-N 0 0 379.851 3.810 1 30 GHEFRN N#Cc1nnc2c(/N=N/c3ccc(/N=N/c4ccccc4)cc3)c(N)nn2c1N ZINC000045245187 205094346 /nfs/dbraw/zinc/09/43/46/205094346.db2.gz FTTNJDPRQQCASO-UEZPFBRLSA-N 0 0 383.379 3.991 1 30 GHEFRN CCCCNC(=S)N/N=C1\C[C@H](c2ccc(O)cc2)Oc2cc(O)ccc21 ZINC000058627043 205177454 /nfs/dbraw/zinc/17/74/54/205177454.db2.gz QRBDGLLOLKMKAN-YMNYDYPGSA-N 0 0 385.489 3.590 1 30 GHEFRN COc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1C#N ZINC000066075261 205238972 /nfs/dbraw/zinc/23/89/72/205238972.db2.gz KIDJXKQSXIIWGM-APSNUPSMSA-N 0 0 397.368 3.591 1 30 GHEFRN CC(C)=CC[C@@H](OC(=O)c1ccoc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000072180277 205318067 /nfs/dbraw/zinc/31/80/67/205318067.db2.gz OPKDRSJBLWMGLG-QGZVFWFLSA-N 0 0 382.368 3.578 1 30 GHEFRN CCCCCCCCc1cn(C[C@H]2O[C@H](OCCC(C)C)C=C[C@@H]2O)nn1 ZINC000169353694 205829714 /nfs/dbraw/zinc/82/97/14/205829714.db2.gz XBIKPGMZIPRNRZ-HBMCJLEFSA-N 0 0 379.545 3.886 1 30 GHEFRN C=CCN(CC=C)C(=O)c1c(C)nc2n1CCC(=O)N2c1c(C)cc(C)cc1C ZINC000049053578 206208404 /nfs/dbraw/zinc/20/84/04/206208404.db2.gz FQAFQIPKEZNUOH-UHFFFAOYSA-N 0 0 392.503 3.999 1 30 GHEFRN CC(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1 ZINC000013559361 204495754 /nfs/dbraw/zinc/49/57/54/204495754.db2.gz CKUOBHLRNGAPLL-UHFFFAOYSA-N 0 0 384.453 3.539 1 30 GHEFRN N#Cc1ncc2nc1OCCCCCCOc1ccc(Cl)cc1NC(=O)N2 ZINC000014958172 204548265 /nfs/dbraw/zinc/54/82/65/204548265.db2.gz YORQHSLTMRRBGJ-UHFFFAOYSA-N 0 0 387.827 3.977 1 30 GHEFRN CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]23c2cnn(Cc4ccccc4)c2C(=O)C=C13 ZINC000028963993 204885275 /nfs/dbraw/zinc/88/52/75/204885275.db2.gz UWOTUWUMCCHSRS-NYHFZMIOSA-N 0 0 377.444 3.520 1 30 GHEFRN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1 ZINC000040412767 205064784 /nfs/dbraw/zinc/06/47/84/205064784.db2.gz SOEPEPCUNMLPQU-ICSRJNTNSA-N 0 0 380.400 3.827 1 30 GHEFRN Cc1ccccc1NC(=N[C@H](NC(=O)Cc1ccccc1)C(C)(C)C)NC#N ZINC000040423596 205065255 /nfs/dbraw/zinc/06/52/55/205065255.db2.gz ZWNQHCCEMQRCSF-FQEVSTJZSA-N 0 0 377.492 3.565 1 30 GHEFRN CCc1nc2c(o1)C(=O)C(Nc1ccc(Cl)cc1)=C(Br)C2=O ZINC000045253434 205094791 /nfs/dbraw/zinc/09/47/91/205094791.db2.gz DISAQWIOJIWVBH-UHFFFAOYSA-N 0 0 381.613 3.988 1 30 GHEFRN Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)cc1 ZINC000045497492 205097266 /nfs/dbraw/zinc/09/72/66/205097266.db2.gz PSPGSCAGVIUMOU-UHFFFAOYSA-N 0 0 394.378 3.536 1 30 GHEFRN CCO[P@@](C)(=O)N1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 ZINC000066058848 205239249 /nfs/dbraw/zinc/23/92/49/205239249.db2.gz VOKDNTLGUYUDGH-YPMHJMTBSA-N 0 0 383.388 3.688 1 30 GHEFRN CCCCCC/C=C/C=C/C[C@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085590004 205401559 /nfs/dbraw/zinc/40/15/59/205401559.db2.gz YLCGQCCCWXNFOA-BXKMQTTBSA-O 0 0 384.537 3.651 1 30 endogenous,in-man GHEFRN CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(F)cc2C1 ZINC000103218270 205642715 /nfs/dbraw/zinc/64/27/15/205642715.db2.gz GSANVXIRAORRON-ASFQDVQESA-N 0 0 396.418 3.881 1 30 GHEFRN O=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3cccc(F)c3)sc2C1 ZINC000096272969 206222866 /nfs/dbraw/zinc/22/28/66/206222866.db2.gz IXLFGTLICMOEJQ-UHFFFAOYSA-N 0 0 376.403 3.612 1 30 GHEFRN O=C(N[C@H]1C(=O)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000066124378 222137086 /nfs/dbraw/zinc/13/70/86/222137086.db2.gz PNXNIQLUFDROPV-AZUAARDMSA-N 0 0 395.842 3.786 1 30 GHEFRN CCCCC/C=C\C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(CO)CO ZINC000095617633 571795510 /nfs/dbraw/zinc/79/55/10/571795510.db2.gz JGKIBUMNHSZUSL-WZOKZYBXSA-N 0 0 390.520 3.817 1 30 endogenous,in-man GHEFRN CN(C)/C(=N\C#N)C1=CC(C)(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc21 ZINC000029571785 204891040 /nfs/dbraw/zinc/89/10/40/204891040.db2.gz LREZXNURYHAECC-ATJXCDBQSA-N 0 0 395.484 3.515 1 30 GHEFRN CCCCCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O ZINC000043589934 205083136 /nfs/dbraw/zinc/08/31/36/205083136.db2.gz XPCOYBXEEBWJJZ-SFHVURJKSA-N 0 0 389.452 3.828 1 30 GHEFRN C=CCN1C(=O)C(O)=C(C(=O)c2cccnc2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000071316951 205280619 /nfs/dbraw/zinc/28/06/19/205280619.db2.gz WGRRDXSDJKETPP-INIZCTEOSA-N 0 0 388.345 3.865 1 30 GHEFRN N#Cc1ccc(N2CCN(C(=O)N3CC[C@H](c4cn[nH]c4)C3)c3ccccc32)cc1 ZINC000071319321 205282063 /nfs/dbraw/zinc/28/20/63/205282063.db2.gz DVTZYCXRHRPMGI-SFHVURJKSA-N 0 0 398.470 3.849 1 30 GHEFRN COc1ccc(/C=N/c2nnc(-c3cc4ccccc4oc3=O)o2)cc1OC ZINC000098083666 205601380 /nfs/dbraw/zinc/60/13/80/205601380.db2.gz QTOCZQNAPSYLND-SRZZPIQSSA-N 0 0 377.356 3.611 1 30 GHEFRN C=CCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC2CCCC2)=C1C ZINC000040565722 206195400 /nfs/dbraw/zinc/19/54/00/206195400.db2.gz CSIVXFKLPHLXRW-SFHVURJKSA-N 0 0 385.420 3.607 1 30 GHEFRN CC(C)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N(C)C2=O)c1 ZINC000064503979 206222394 /nfs/dbraw/zinc/22/23/94/206222394.db2.gz UPNDWOIUFRVACM-JOCHJYFZSA-N 0 0 397.425 3.535 1 30 GHEFRN COc1ccc2c(C#CCCO)c(-c3ccc(S(C)(=O)=O)cc3)sc2c1 ZINC000061948040 206214798 /nfs/dbraw/zinc/21/47/98/206214798.db2.gz AIHLWJCUZCUJML-UHFFFAOYSA-N 0 0 386.494 3.714 3 30 GHEFRN CCCCCC/C=C/C=C/C[C@@H](O)CC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C ZINC000085590009 571785765 /nfs/dbraw/zinc/78/57/65/571785765.db2.gz YLCGQCCCWXNFOA-LCYQCERSSA-O 0 0 384.537 3.651 1 30 endogenous,in-man GHEFRN CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094891 717140972 /nfs/dbraw/zinc/14/09/72/717140972.db2.gz GFAZJTUXMHGTOC-MOPGFXCFSA-O 0 0 388.569 3.751 1 30 in-vitro GHEFRN C=CC[C@@]12C[C@]3(C[C@H](C)[C@@H]1c1cc4c(c(OC)c1)OCO4)OCOC3=CC2=O ZINC000095486227 291130128 /nfs/dbraw/zinc/13/01/28/291130128.db2.gz QYDWOXZQMXKBBE-WIJIMTNCSA-N 0 0 384.428 3.710 1 30 biogenic,in-vitro GHEFRN C#C/C=C(\c1ccc(C)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1 ZINC000027310099 203784544 /nfs/dbraw/zinc/78/45/44/203784544.db2.gz GGWAYOFYCWGIKS-NGYBGAFCSA-N 0 0 379.485 3.578 1 30 GHEFRN O=C1C=C2CCN(S(=O)(=O)Nc3ccccc3)C[C@]2(Cc2ccccc2)CC1 ZINC000028953611 204884616 /nfs/dbraw/zinc/88/46/16/204884616.db2.gz YKNVTGOETLBLFO-JOCHJYFZSA-N 0 0 396.512 3.567 1 30 GHEFRN Cc1ccc(/C(=N/O)N2CCSCC2)c(Oc2cccc3cccnc32)n1 ZINC000072182587 205317613 /nfs/dbraw/zinc/31/76/13/205317613.db2.gz PTJZCDQTADGTDJ-NMWGTECJSA-N 0 0 380.473 3.915 1 30 GHEFRN C=C(C)[C@H](O)Cc1c(O)c2c(cc1OC)oc(-c1ccc(O)cc1O)c2C=O ZINC000045286515 206195280 /nfs/dbraw/zinc/19/52/80/206195280.db2.gz LFBBNFBRFZEDJG-OAHLLOKOSA-N 0 0 384.384 3.517 1 30 GHEFRN C=CCn1c(-c2cc3c(cc2COCOC)OCO3)cc2ccccc2c1=O ZINC000072112268 206208264 /nfs/dbraw/zinc/20/82/64/206208264.db2.gz HUORMEWGFSFLKJ-UHFFFAOYSA-N 0 0 379.412 3.704 1 30 GHEFRN C#Cc1cscc1C[C@@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] ZINC000096908808 206224813 /nfs/dbraw/zinc/22/48/13/206224813.db2.gz DBCNRIMRHOEKJO-QGZVFWFLSA-N 0 0 386.904 3.750 1 30 GHEFRN COc1cccc(N(C)C(=S)c2c([O-])c3cc(Cl)ccc3n(C)c2=O)c1 ZINC000100834249 136189349 /nfs/dbraw/zinc/18/93/49/136189349.db2.gz BZVRFAIXBQZQPV-KNTRCKAVSA-N 0 0 388.876 3.786 1 30 GHEFRN O=C(CCCCC[C@@H]1OCCCCCCCOc2ccccc2NC1=O)NO ZINC000066251116 222138885 /nfs/dbraw/zinc/13/88/85/222138885.db2.gz HONLBMJVWSMASP-IBGZPJMESA-N 0 0 392.496 3.809 1 30 GHEFRN CCCCOC(=O)N1C[C@H](S)C[C@H]1c1nnc(SC)n1-c1ccccc1 ZINC000013443264 204489953 /nfs/dbraw/zinc/48/99/53/204489953.db2.gz VWGXTFDVAOABAS-CABCVRRESA-N 0 0 392.550 3.971 1 30 GHEFRN O=C1OCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000013579966 204495631 /nfs/dbraw/zinc/49/56/31/204495631.db2.gz MGSSQWVHWPSCTJ-AWEZNQCLSA-N 0 0 378.197 3.933 1 30 GHEFRN CC(=O)Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC(C)=O)cc2)cc1 ZINC000064491740 205190456 /nfs/dbraw/zinc/19/04/56/205190456.db2.gz LOGRCMLRTQLKSI-LQIBPGRFSA-N 0 0 392.407 3.792 1 30 GHEFRN COc1ccccc1CNC(=O)c1cnc2c(c1)c(C#N)cn2Cc1ccccc1 ZINC000072323757 205325400 /nfs/dbraw/zinc/32/54/00/205325400.db2.gz FGSPUZPRFLQQLK-UHFFFAOYSA-N 0 0 396.450 3.895 2 30 GHEFRN C=C(C)[C@@H](O)Cc1c(O)c2c(cc1OC)oc(-c1ccc(O)cc1O)c2C=O ZINC000045286517 206195264 /nfs/dbraw/zinc/19/52/64/206195264.db2.gz LFBBNFBRFZEDJG-HNNXBMFYSA-N 0 0 384.384 3.517 1 30 GHEFRN C=CCc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O ZINC000040877095 206194726 /nfs/dbraw/zinc/19/47/26/206194726.db2.gz PDZIWNOITAZGJM-UHFFFAOYSA-N 0 0 380.473 3.987 1 30 GHEFRN C=CCn1c(-c2cc(OC)c(OC)cc2COCOC)cc2ccccc2c1=O ZINC000072114224 206209185 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CC(=O)C1=C(C)N(CC#C[Si](C)(C)C)C(=O)N(C(C)=O)[C@H]1c1ccccc1 ZINC000195369477 205917977 /nfs/dbraw/zinc/91/79/77/205917977.db2.gz PSGPXFRFBCYGMG-FQEVSTJZSA-N 0 0 382.536 3.756 1 30 GHEFRN CC(/C=C/C(=O)NO)=C\COc1ccc(Br)cc1Br ZINC000066104634 222137167 /nfs/dbraw/zinc/13/71/67/222137167.db2.gz BHDJHFCABVXLDP-WVNGBEFXSA-N 0 0 391.059 3.598 1 30 GHEFRN CC1(C)CC(=O)C2=C(C1)OC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]2c1cccs1 ZINC000066124564 222137433 /nfs/dbraw/zinc/13/74/33/222137433.db2.gz BTICFUHRURSUHB-MOPGFXCFSA-N 0 0 395.480 3.830 1 30 GHEFRN CC(N=Nc1nc(-c2ccc(C)cc2)cs1)=C1C[C@H]2C=CC=C[C@H]2OC1=O ZINC000066101980 222137897 /nfs/dbraw/zinc/13/78/97/222137897.db2.gz AURYAMQXFDJFDF-XLLUMKITSA-N 0 0 377.469 3.922 1 30 GHEFRN CC[C@@H](CCO)/C(=C/C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CO ZINC000085625170 291131987 /nfs/dbraw/zinc/13/19/87/291131987.db2.gz NTTAJIYLRWWNGD-AATZCTEQSA-N 0 0 376.493 3.543 1 30 biogenic,in-vitro GHEFRN CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=O ZINC000000589680 203840410 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CC(=O)Nc1ccc2ncc3c(c2c1)n(-c1ccc(C(C)(C)C#N)cc1)c(=O)n3C ZINC000169354028 208732379 /nfs/dbraw/zinc/73/23/79/208732379.db2.gz IIYBFIOGMVAFCM-UHFFFAOYSA-N 0 0 399.454 3.637 1 30 GHEFRN COc1ccc(N2CCN(c3ccc(C#N)cc3C(F)(F)F)CC2)c(OC)c1 ZINC000084690619 136175094 /nfs/dbraw/zinc/17/50/94/136175094.db2.gz IMAXYULYKUQBIL-UHFFFAOYSA-N 0 0 391.393 3.921 1 30 GHEFRN C=CCc1cc(OC)c(OC)cc1O[C@]1(OC)C[C@@H](CC=C)C(=O)C=C1OC ZINC000085995167 560063049 /nfs/dbraw/zinc/06/30/49/560063049.db2.gz JYXLTLQGCJMUEX-OPAMFIHVSA-N 0 0 388.460 3.849 1 30 biogenic,in-vitro GHEFRN CCCCC[C@H](O)C[C@@H](CCc1ccc(O)c(OCCC=O)c1)OC(C)=O ZINC000085628513 291131605 /nfs/dbraw/zinc/13/16/05/291131605.db2.gz ONODEIGWQLPDOQ-RBUKOAKNSA-N 0 0 380.481 3.556 1 30 biogenic,in-vitro GHEFRN C=CCO[C@]1(c2ccc(Br)cc2)SC=C(C)n2c(=O)onc21 ZINC000013642001 206246509 /nfs/dbraw/zinc/24/65/09/206246509.db2.gz RLPNJTXZYWQSSQ-OAHLLOKOSA-N 0 0 381.251 3.568 1 30 GHEFRN 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207353433 /nfs/dbraw/zinc/35/34/33/207353433.db2.gz IRKURNIGDOVHHE-UHFFFAOYSA-N 0 0 378.451 3.574 1 30 GHEFRN N=C(N)NC(O)=Cn1c(-c2ccc(F)cc2)ccc1-c1ccc2ccccc2c1 ZINC000029039972 207354240 /nfs/dbraw/zinc/35/42/40/207354240.db2.gz NGQUKSDYPBWWLU-UHFFFAOYSA-N 0 0 386.430 3.914 1 30 GHEFRN Cc1ccn(Cc2[nH]nc3ncccc32)c(=O)c1Oc1cc(Cl)cc(C#N)c1 ZINC000082156379 208083299 /nfs/dbraw/zinc/08/32/99/208083299.db2.gz YMRUCOCNLHJFRC-UHFFFAOYSA-N 0 0 391.818 3.794 1 30 in-vitro GHEFRN CC1=C2[C@H]3OC(=O)[C@]4(CC(c5cc(F)cc(F)c5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000096906645 208326604 /nfs/dbraw/zinc/32/66/04/208326604.db2.gz WIEHCKHFRULGDR-QTLGSODGSA-N 0 0 399.393 3.625 1 30 GHEFRN COC(=O)CC[C@H]1[C@@]2(CC[C@@H](C)[C@]13C[C@@H](c1ccoc1)OC3=O)OC2(C)C ZINC000096914153 208327944 /nfs/dbraw/zinc/32/79/44/208327944.db2.gz FNUBWVPZGXADOG-CXLGFMNNSA-N 0 0 376.449 3.801 1 30 GHEFRN C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CCCOc2ccc(F)cc21 ZINC000169352671 208732548 /nfs/dbraw/zinc/73/25/48/208732548.db2.gz HSBYECUDEOYBCG-GFCCVEGCSA-N 0 0 393.422 3.540 1 30 GHEFRN COc1ccc(C(=O)O[C@H]2C[C@@]3(C)O[C@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)cc1 ZINC000095911325 291133286 /nfs/dbraw/zinc/13/32/86/291133286.db2.gz KBBMTLAMOHLSEE-ROSOUBNMSA-N 0 0 388.504 3.975 1 30 biogenic,in-vitro GHEFRN C#Cc1cscc1C[C@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] ZINC000096908807 209135295 /nfs/dbraw/zinc/13/52/95/209135295.db2.gz DBCNRIMRHOEKJO-KRWDZBQOSA-N 0 0 386.904 3.750 1 30 GHEFRN C=C[C@]1(C)C=C2[C@]3(CO3)C(=O)[C@H]3C(C)(C)CCC[C@]3(C(=O)OC)[C@@]2(OC)CC1 ZINC000073221564 209110629 /nfs/dbraw/zinc/11/06/29/209110629.db2.gz UQIIGTSKSJJGMM-VXDOVQPVSA-N 0 0 388.504 3.622 1 30 GHEFRN C#CCSc1nc2sc(CC)c(C)c2c(=O)n1-c1ccc2c(c1)OCO2 ZINC000028949375 206254892 /nfs/dbraw/zinc/25/48/92/206254892.db2.gz PTHZRYVHMROJTD-UHFFFAOYSA-N 0 0 384.482 3.772 1 30 GHEFRN C[C@]1(OC(=O)c2cccs2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O ZINC000008860676 206767143 /nfs/dbraw/zinc/76/71/43/206767143.db2.gz LXZDTWWXQXAVSD-IBGZPJMESA-N 0 0 384.434 3.759 3 30 GHEFRN N#Cc1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026663746 207318183 /nfs/dbraw/zinc/31/81/83/207318183.db2.gz HOHSQSUZCNLJRV-UHFFFAOYSA-N 0 0 383.377 3.847 1 30 GHEFRN O=[N+]([O-])c1ccc(N=NC2c3cc(O)ccc3-c3cccc(O)c32)c([N+](=O)[O-])c1 ZINC000027523089 207325298 /nfs/dbraw/zinc/32/52/98/207325298.db2.gz UPAIAXGMXOBWII-XUTLUUPISA-N 0 0 392.327 3.759 1 30 GHEFRN COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(C(F)(F)F)cc1)C2=O ZINC000028522307 207342394 /nfs/dbraw/zinc/34/23/94/207342394.db2.gz VRFIFRVNFLIWQQ-UHFFFAOYSA-N 0 0 381.331 3.929 1 30 GHEFRN CCN=C(Nc1ccc(C#N)c(C(F)(F)F)c1)[C@]1(C)C=C(C(F)(F)F)NN1 ZINC000028821060 207349750 /nfs/dbraw/zinc/34/97/50/207349750.db2.gz GQIZGAPVUDOSCA-AWEZNQCLSA-N 0 0 391.319 3.887 1 30 GHEFRN O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CF)N3CC(F)(F)F ZINC000029043901 207353721 /nfs/dbraw/zinc/35/37/21/207353721.db2.gz JZPSMGHOSDHPRV-SSDOTTSWSA-N 0 0 384.251 3.646 1 30 GHEFRN Cc1cc(I)ccc1Nc1cc(F)ccc1C(=O)NO ZINC000040835856 207609863 /nfs/dbraw/zinc/60/98/63/207609863.db2.gz HSDBAZASWXUUHX-UHFFFAOYSA-N 0 0 386.164 3.601 1 30 GHEFRN CC1(C)CC(=O)C2=C(C1)OC(=O)[C@H](NC(=O)c1ccccc1)[C@H]2c1cccs1 ZINC000066124566 207879727 /nfs/dbraw/zinc/87/97/27/207879727.db2.gz BTICFUHRURSUHB-RBUKOAKNSA-N 0 0 395.480 3.830 1 30 GHEFRN CCOC(=O)C1=C(C)NC(=Cc2ccn(-c3ccccc3C(F)(F)F)c2)C1=O ZINC000095592655 208237314 /nfs/dbraw/zinc/23/73/14/208237314.db2.gz JVWOVAXCOOHDOD-XNTDXEJSSA-N 0 0 390.361 3.846 1 30 GHEFRN O=C(C=C1NC[C@H]2c3ccccc3CCN2C1=O)c1cccc(C(F)(F)F)c1 ZINC000096934332 208329117 /nfs/dbraw/zinc/32/91/17/208329117.db2.gz NTTPDUVJFIJBNS-PNDHZVEESA-N 0 0 386.373 3.501 1 30 GHEFRN CNS(=O)(=O)c1ccc(-c2ccc3c(c2)ncc(C#N)c3NC(C)C)cc1 ZINC000095603677 222358887 /nfs/dbraw/zinc/35/88/87/222358887.db2.gz PXLHUMFWNMMUNJ-UHFFFAOYSA-N 0 0 380.473 3.502 1 30 GHEFRN CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(OC)c2)C1=O ZINC000013559378 210067534 /nfs/dbraw/zinc/06/75/34/210067534.db2.gz OSQCXTOSKLHROW-NRFANRHFSA-N 0 0 386.469 3.735 1 30 GHEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)OC(=O)C=C3[C@]12C ZINC000071316442 209216937 /nfs/dbraw/zinc/21/69/37/209216937.db2.gz AJBUFFHLKFFHRG-RPHKCIOSSA-N 0 0 386.488 3.768 1 30 in-vitro GHEFRN COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c(OC)cc1-c1ccccc1 ZINC000064526311 212074519 /nfs/dbraw/zinc/07/45/19/212074519.db2.gz TWSMBNBBXDQFQK-CQSZACIVSA-N 0 0 388.471 3.789 1 30 GHEFRN COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C#CCCCO)cc1 ZINC000061969013 212065199 /nfs/dbraw/zinc/06/51/99/212065199.db2.gz RBGDFQLMUWCCMJ-UHFFFAOYSA-N 0 0 394.423 3.610 3 30 GHEFRN N#Cc1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1 ZINC000029133187 209179894 /nfs/dbraw/zinc/17/98/94/209179894.db2.gz RCZSEZGNROFIGF-UHFFFAOYSA-N 0 0 375.431 3.911 1 30 GHEFRN C=C1CCN([C@@H](CC(C)C)C(=O)NCCC(C)C)S(=O)(=O)c2ccccc21 ZINC000012478909 209164379 /nfs/dbraw/zinc/16/43/79/209164379.db2.gz DJTOHXWLQZGVPK-IBGZPJMESA-N 0 0 392.565 3.671 3 30 GHEFRN CC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2)C1 ZINC000095600119 211282519 /nfs/dbraw/zinc/28/25/19/211282519.db2.gz JKVWTABKHFKYBX-IBGZPJMESA-N 0 0 375.877 3.991 3 30 GHEFRN N#Cc1ccccc1COc1cc(O)cc2oc3cc(O)c(O)cc3c(=O)c12 ZINC000072176213 211081996 /nfs/dbraw/zinc/08/19/96/211081996.db2.gz GOQXHUOVRALQJI-UHFFFAOYSA-N 0 0 375.336 3.514 1 30 GHEFRN N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCOCC4)cc3)nc2c1 ZINC000066112531 211002582 /nfs/dbraw/zinc/00/25/82/211002582.db2.gz WPJYCGFCNNWVER-UHFFFAOYSA-N 0 0 377.400 3.501 1 30 GHEFRN O=C(N[C@@H]1C(=O)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000066124376 211001386 /nfs/dbraw/zinc/00/13/86/211001386.db2.gz PNXNIQLUFDROPV-QUCCMNQESA-N 0 0 395.842 3.786 1 30 GHEFRN CCN1NC(C(F)(F)F)=C[C@@]1(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000028710506 210533205 /nfs/dbraw/zinc/53/32/05/210533205.db2.gz SLIMAVANUVNUMN-AWEZNQCLSA-N 0 0 392.303 3.918 1 30 GHEFRN C/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C(\C)CC[C@@H](O)CC1=C(C)C(=O)[C@@](C)(O)O1 ZINC000014413675 560221217 /nfs/dbraw/zinc/22/12/17/560221217.db2.gz OQJGVHFFWCZBBJ-GUCOCANJSA-N 0 0 378.509 3.565 1 30 in-vitro GHEFRN CO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1 ZINC000029044437 581096251 /nfs/dbraw/zinc/09/62/51/581096251.db2.gz DGVCIMUJVPVQEX-KBKYJPHKSA-N 0 0 390.422 3.925 1 30 GHEFRN C=CCC1(CC=C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000169340700 209185827 /nfs/dbraw/zinc/18/58/27/209185827.db2.gz JSXKLHLTYRVPSP-UHFFFAOYSA-N 0 0 384.435 3.872 1 30 GHEFRN O=C(C=C1NC[C@H]2c3ccccc3CCN2C1=O)c1ccc(Cl)cc1Cl ZINC000096934340 211353683 /nfs/dbraw/zinc/35/36/83/211353683.db2.gz RYHAWKVDSJVAMD-BHEJFATLSA-N 0 0 387.266 3.789 1 30 GHEFRN CC(C)OC(=O)C1=CN(C(=O)c2cccs2)CC(C)(C)c2cc(C#N)[nH]c21 ZINC000045302320 210823287 /nfs/dbraw/zinc/82/32/87/210823287.db2.gz JIRVCGUFWISTBB-UHFFFAOYSA-N 0 0 383.473 3.674 1 30 GHEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)OC(=O)C=C3[C@]12C ZINC000071317899 209216384 /nfs/dbraw/zinc/21/63/84/209216384.db2.gz AJBUFFHLKFFHRG-BYJJUOQFSA-N 0 0 386.488 3.768 1 30 GHEFRN Nc1ncc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1 ZINC000014957117 209166034 /nfs/dbraw/zinc/16/60/34/209166034.db2.gz FDWJEDYUZLTROC-UHFFFAOYSA-N 0 0 382.345 3.730 1 30 GHEFRN CC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000072134180 211072961 /nfs/dbraw/zinc/07/29/61/211072961.db2.gz WUCRFDGAAXPVBK-IBGZPJMESA-N 0 0 375.877 3.991 3 30 GHEFRN COc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1cc(F)c(OC)c(F)c1)O2 ZINC000027195353 210511977 /nfs/dbraw/zinc/51/19/77/210511977.db2.gz YBCZZOUJOBYAFA-QPEQYQDCSA-N 0 0 378.327 3.615 1 30 GHEFRN COc1cc(OC)cc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)c1 ZINC000040939759 221934813 /nfs/dbraw/zinc/93/48/13/221934813.db2.gz JHTMEAABWLEITN-OAQYLSRUSA-N 0 0 379.412 3.997 1 30 GHEFRN C#C[C@]1(O)CCC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000169294313 209186112 /nfs/dbraw/zinc/18/61/12/209186112.db2.gz FNLAEOVBNXMZCC-JRLPJSBBSA-N 0 0 386.532 3.894 1 30 GHEFRN C#C[C@@]1(O)CCC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@@]21C ZINC000169294312 209185397 /nfs/dbraw/zinc/18/53/97/209185397.db2.gz FNLAEOVBNXMZCC-GDNSBKNTSA-N 0 0 386.532 3.894 1 30 GHEFRN CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(O)cc2)cc1OC ZINC000169307127 209184766 /nfs/dbraw/zinc/18/47/66/209184766.db2.gz YZAJHNYYMRQZLL-AWEZNQCLSA-N 0 0 388.471 3.740 1 30 GHEFRN C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(OC(C)=O)CC[C@@H]3C(C)C)[C@@]2(C)CC[C@]1(O)O2 ZINC000049069802 212057385 /nfs/dbraw/zinc/05/73/85/212057385.db2.gz KKHDVLLKJKRJGE-JTQPAYLFSA-N 0 0 378.509 3.592 1 30 GHEFRN C=CCN(CC=C)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn21 ZINC000040914235 212041670 /nfs/dbraw/zinc/04/16/70/212041670.db2.gz GOJIGPCJYHJBBF-UHFFFAOYSA-N 0 0 393.491 3.912 1 30 GHEFRN COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(C)=O)cc2-c2ccc(C)cc2)cc1 ZINC000028096620 209177385 /nfs/dbraw/zinc/17/73/85/209177385.db2.gz KNZSXUMSPZBUEG-QGZVFWFLSA-N 0 0 389.455 3.834 1 30 GHEFRN CC(C)n1cnc2c1nc(C#CC1(O)CCCC1)nc2NCc1ccccc1 ZINC000013834577 209167474 /nfs/dbraw/zinc/16/74/74/209167474.db2.gz ZHSGNFYFDBVFAE-UHFFFAOYSA-N 0 0 375.476 3.676 1 30 GHEFRN Cc1ccccc1O[C@@H]1C=C[C@H](C#Cc2ccc(Br)cc2)O[C@@H]1CO ZINC000007992636 209161097 /nfs/dbraw/zinc/16/10/97/209161097.db2.gz CGSCCDVFTBHRGZ-CEWLAPEOSA-N 0 0 399.284 3.873 1 30 GHEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-n2cccn2)cc1 ZINC000095575920 211279016 /nfs/dbraw/zinc/27/90/16/211279016.db2.gz WPZBSLZHJGZQTH-FQEVSTJZSA-N 0 0 391.471 3.649 1 30 GHEFRN COc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C#N ZINC000066066269 211000294 /nfs/dbraw/zinc/00/02/94/211000294.db2.gz NSRYXEWCGRFDCD-IUXPMGMMSA-N 0 0 377.381 3.555 1 30 GHEFRN CC(C)O/N=C(\C#N)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 ZINC000058520179 210921118 /nfs/dbraw/zinc/92/11/18/210921118.db2.gz WBLBCRHHIOGLMS-PCLIKHOPSA-N 0 0 386.358 3.579 1 30 GHEFRN C[C@H]1CCC(Nc2cc(N=[N+]=[N-])c(I)cc2Cl)=N1 ZINC000040876352 210795981 /nfs/dbraw/zinc/79/59/81/210795981.db2.gz 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0 0 382.245 3.598 1 30 GHEFRN C/C=C(/C)C(=O)Oc1c(O)c(OC)c(O)c(C(=O)/C=C\c2ccccc2)c1OC ZINC000095909463 291129665 /nfs/dbraw/zinc/12/96/65/291129665.db2.gz VAKBZJXPGKSDQT-KVXUBGLVSA-N 0 0 398.411 3.883 1 30 biogenic,in-vitro GHEFRN C=C1C[C@@H](CC(C)=O)[C@H]2[C@]3(C)CCC[C@]2(COC3=O)[C@@]1(O)CCc1ccoc1 ZINC000095913334 291130174 /nfs/dbraw/zinc/13/01/74/291130174.db2.gz HDTSHZHJQAINFK-PXVQWCDCSA-N 0 0 386.488 3.848 1 30 biogenic,in-vitro GHEFRN CC(C)OCCCNC(=O)c1cnc2c(c1)c(C#N)cn2Cc1ccccc1 ZINC000072323738 211089861 /nfs/dbraw/zinc/08/98/61/211089861.db2.gz WPZQATFKRIEBDZ-UHFFFAOYSA-N 0 0 376.460 3.501 2 30 GHEFRN CC(C)/N=C1\S/C(=C\c2cccc(OCCO)c2)C(=O)N1c1ccccc1 ZINC000049784366 210864459 /nfs/dbraw/zinc/86/44/59/210864459.db2.gz ZYPKQFHEMVRFRL-IECUCWQJSA-N 0 0 382.485 3.943 1 30 GHEFRN C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000100608425 210709618 /nfs/dbraw/zinc/70/96/18/210709618.db2.gz OUBIGLZJPLNSOY-BJESRGMDSA-N 0 0 387.479 3.928 1 30 GHEFRN CC(C)(C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(C)(=O)=O)cc1 ZINC000028883845 210536648 /nfs/dbraw/zinc/53/66/48/210536648.db2.gz VWUMVRGLGZIFGI-UHFFFAOYSA-N 0 0 382.436 3.543 1 30 GHEFRN CNC(=S)NN=Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000033286724 518571862 /nfs/dbraw/zinc/57/18/62/518571862.db2.gz REHMQQADKYVDHV-GRSHGNNSSA-N 0 0 378.295 3.867 1 30 GHEFRN O=C1[C@H]2[C@@H](C(=O)N1/N=C\c1cccc(O)c1)C1c3ccccc3C2c2ccccc21 ZINC000033448117 527117981 /nfs/dbraw/zinc/11/79/81/527117981.db2.gz LNKGIOGBYYJFHT-BSOKSTEVSA-N 0 0 394.430 3.618 1 30 GHEFRN CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1Cc1ccco1 ZINC000013817245 210091352 /nfs/dbraw/zinc/09/13/52/210091352.db2.gz YBKLKWYMYDVXFJ-JOCHJYFZSA-N 0 0 383.444 3.843 3 30 GHEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C ZINC000013737924 210086805 /nfs/dbraw/zinc/08/68/05/210086805.db2.gz HQMJYRQEIJQIFX-UTLSNEHSSA-N 0 0 384.564 3.626 1 30 GHEFRN CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1 ZINC000013681612 210080385 /nfs/dbraw/zinc/08/03/85/210080385.db2.gz VMDKDKVHHDTDAL-UHFFFAOYSA-N 0 0 391.381 3.836 1 30 GHEFRN CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCOCC3)cc2)c1 ZINC000013525597 210066005 /nfs/dbraw/zinc/06/60/05/210066005.db2.gz UVEOJKYLXAKLAV-HSZRJFAPSA-N 0 0 391.515 3.960 1 30 GHEFRN COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CCO)cc1 ZINC000061949544 212065575 /nfs/dbraw/zinc/06/55/75/212065575.db2.gz SPYAMUVNLRBHAR-UHFFFAOYSA-N 0 0 379.481 3.757 3 30 GHEFRN CS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3Cl)c(C#N)c(N)n2)c1 ZINC000095588823 211280711 /nfs/dbraw/zinc/28/07/11/211280711.db2.gz WFFQHAWEAKUCQQ-UHFFFAOYSA-N 0 0 398.875 3.894 1 30 GHEFRN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(OCC2CC2)C[C@H]1C ZINC000073295856 222270065 /nfs/dbraw/zinc/27/00/65/222270065.db2.gz FJCBUABDYILSBA-SBKAZYGRSA-N 0 0 392.835 3.591 1 30 GHEFRN CCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])CCC[N+](C)(C)C ZINC000044405216 717129503 /nfs/dbraw/zinc/12/95/03/717129503.db2.gz JVZKANNKEJGGER-LJQANCHMSA-O 0 0 396.529 3.803 1 30 GHEFRN C[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000013554384 210066571 /nfs/dbraw/zinc/06/65/71/210066571.db2.gz WKCXEVNNOLTSHZ-KRWDZBQOSA-N 0 0 395.406 3.641 1 30 GHEFRN C=C1C(=O)C[C@H]2C[C@H]3O[C@]3(C)CC[C@H]3O[C@@]3(C)C[C@@H](OC(C)=O)[C@H]1C2(C)C ZINC000014514417 291129809 /nfs/dbraw/zinc/12/98/09/291129809.db2.gz HNPAHGHFONBTLV-DZYLNSCGSA-N 0 0 376.493 3.595 1 30 biogenic,in-vitro GHEFRN C=CCO[C@@H]1C[C@H](C)C([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N1C ZINC000169306335 209184147 /nfs/dbraw/zinc/18/41/47/209184147.db2.gz HYNGVFKEXZZGNP-XJKSGUPXSA-N 0 0 380.876 3.503 1 30 GHEFRN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1F ZINC000101616323 209141044 /nfs/dbraw/zinc/14/10/44/209141044.db2.gz IBTQZLYELXCGOQ-SXWSKBOKSA-N 0 0 393.216 3.847 1 30 GHEFRN N#Cc1ccc(-c2ccc(S(=O)(=O)N=c3ccc4ccccc4[nH]3)cc2)cc1 ZINC000096258211 211325039 /nfs/dbraw/zinc/32/50/39/211325039.db2.gz BLNIEDYQLOQOTI-UHFFFAOYSA-N 0 0 385.448 3.996 1 30 GHEFRN N#CCCN1CCC(n2c(CC[C@@H]3CCCO3)nc3cnc4[nH]ccc4c32)CC1 ZINC000095559481 211277433 /nfs/dbraw/zinc/27/74/33/211277433.db2.gz IDDHWYDNSZAERL-KRWDZBQOSA-N 0 0 392.507 3.575 1 30 GHEFRN CCCCCCCC(=O)C(F)(F)CCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000089469723 717137661 /nfs/dbraw/zinc/13/76/61/717137661.db2.gz JEOHQMDEIREUQY-UHFFFAOYSA-O 0 0 388.412 3.781 1 30 GHEFRN C=C1OC=C(c2c(OC)cc3oc(-c4ccccc4)cc(=O)c3c2OC)C1=O ZINC000095486328 291130138 /nfs/dbraw/zinc/13/01/38/291130138.db2.gz JBGZWGGVJWHTPR-UHFFFAOYSA-N 0 0 376.364 3.931 1 30 biogenic,in-vitro GHEFRN CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 ZINC000035942776 212118196 /nfs/dbraw/zinc/11/81/96/212118196.db2.gz QXVIQXFZWZQGMX-CBNFSBMOSA-N 0 0 382.456 3.835 1 30 in-vitro GHEFRN CN(C)c1ccc(C#CC(=O)c2ccc(I)cc2)cc1 ZINC000066103406 212075750 /nfs/dbraw/zinc/07/57/50/212075750.db2.gz HESCKZRKOOSLOB-UHFFFAOYSA-N 0 0 375.209 3.592 1 30 GHEFRN CCCCCCC(=O)Cc1cc(OC)c(OC)cc1/C=C(/C(C)=O)C(=O)OC ZINC000007992358 221022409 /nfs/dbraw/zinc/02/24/09/221022409.db2.gz DHJKHWSIYJLEON-UNOMPAQXSA-N 0 0 390.476 3.931 1 30 GHEFRN CC(C)(C)NC(=S)N/N=C1\C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21 ZINC000064286977 222070655 /nfs/dbraw/zinc/07/06/55/222070655.db2.gz JJILZLRAFKYFGH-JMMZKRSASA-N 0 0 385.489 3.588 1 30 GHEFRN Cc1cccc(C)c1Cn1cc(C(=O)C2=C(O)C(=O)OC2)c2c1cccc2O ZINC000064539188 222072119 /nfs/dbraw/zinc/07/21/19/222072119.db2.gz QBTWCLOQDVMHIE-UHFFFAOYSA-N 0 0 377.396 3.564 1 30 GHEFRN CC1(C)CN(Cc2ccncc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000072119592 222207206 /nfs/dbraw/zinc/20/72/06/222207206.db2.gz FXKGIXCWAFSDKY-KRWDZBQOSA-N 0 0 389.377 3.788 1 30 GHEFRN C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)/C(=C/c2ccccc2OC)C1 ZINC000095588902 222358493 /nfs/dbraw/zinc/35/84/93/222358493.db2.gz ANDKTBBSVHIHPD-IWGRKNQJSA-N 0 0 389.451 3.768 1 30 GHEFRN CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5cccc(O)c5O[C@]431)C2=O ZINC000113189701 222516717 /nfs/dbraw/zinc/51/67/17/222516717.db2.gz QKFZJJQOGGWRIF-IMLJYELXSA-N 0 0 380.440 3.755 1 30 GHEFRN CCCCCCC#C[C@@H]1C=C[C@@H](OC(=O)OCC)[C@@H](COC(=O)OCC)O1 ZINC000169299888 222531872 /nfs/dbraw/zinc/53/18/72/222531872.db2.gz WYCXKVTXXPIGLG-KZNAEPCWSA-N 0 0 382.453 3.999 1 30 GHEFRN C=CCc1c2cc(Cl)ccc2n(C2N=NC(=S)N[C@H]2N)c1-c1ccccc1 ZINC000169346621 212113459 /nfs/dbraw/zinc/11/34/59/212113459.db2.gz IWGOAZKMYHZKFK-GOSISDBHSA-N 0 0 395.919 3.614 1 30 GHEFRN C=C1C(=O)O[C@H]2CC(=C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H](OC(=O)/C(C)=C/C)[C@H]12 ZINC000169369702 212112245 /nfs/dbraw/zinc/11/22/45/212112245.db2.gz DTBKUPTXMOTGSH-DYQFZFSISA-N 0 0 388.460 3.580 1 30 GHEFRN Fc1ccc(Nc2ncnc3ccc(C#CCN4CCOCC4)cc32)cc1Cl ZINC000028951152 212109028 /nfs/dbraw/zinc/10/90/28/212109028.db2.gz UMHMHOVNVKCQES-UHFFFAOYSA-N 0 0 396.853 3.850 1 30 GHEFRN CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cc(F)cc(F)c2)C1=O ZINC000013559397 221272527 /nfs/dbraw/zinc/27/25/27/221272527.db2.gz XLYUQHUNECTSDZ-UHFFFAOYSA-N 0 0 396.386 3.754 1 30 GHEFRN C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(CC(F)(F)F)=NN1 ZINC000028710436 221682922 /nfs/dbraw/zinc/68/29/22/221682922.db2.gz MYZULHBWSFZTPQ-ZDUSSCGKSA-N 0 0 378.276 3.576 1 30 GHEFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@H](C=O)Cc1ccccc1 ZINC000029205036 221689927 /nfs/dbraw/zinc/68/99/27/221689927.db2.gz FELPXNLXCKIGDY-IRLDBZIGSA-N 0 0 381.472 3.954 1 30 GHEFRN C/C=C(/C)C(=O)O[C@@]1(C)CC(=O)C2=C(C(C)C)[C@@H](OCC)C[C@]2(C)CC1=O ZINC000040394736 221920972 /nfs/dbraw/zinc/92/09/72/221920972.db2.gz FHWTXEUDQYBBHR-NUAIMQSUSA-N 0 0 376.493 3.954 1 30 GHEFRN O=C(C=Cc1ccc(C=C2SC(=O)NC2=O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000095572397 222356595 /nfs/dbraw/zinc/35/65/95/222356595.db2.gz CTZHQXHSDYIAKM-OAXSMGAZSA-N 0 0 380.381 3.815 1 30 GHEFRN Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O ZINC000096284457 222408546 /nfs/dbraw/zinc/40/85/46/222408546.db2.gz VYLGFHNCDUMRAR-HNNXBMFYSA-N 0 0 390.468 3.968 1 30 GHEFRN N#Cc1ccccc1N1C[C@@H]2CN(C(=O)C34CC5CC(CC(C5)C3)C4)C[C@@H]2C1 ZINC000096283276 222409364 /nfs/dbraw/zinc/40/93/64/222409364.db2.gz QZWWRTJEEHDDIY-AOZBFSTRSA-N 0 0 375.516 3.669 1 30 GHEFRN N#Cc1c(F)c(Cl)c2c(C(=O)c3ccccc3)c3n(c(=N)c2c1F)CCCN3 ZINC000102826182 222486629 /nfs/dbraw/zinc/48/66/29/222486629.db2.gz BAKRSVYPESSVNS-UHFFFAOYSA-N 0 0 398.800 3.971 1 30 GHEFRN C=C(C)/C=C/[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C\CCC(=O)OC ZINC000027745215 212107822 /nfs/dbraw/zinc/10/78/22/212107822.db2.gz GQAAOCUSPKWSTA-FFYDXXDWSA-N 0 0 390.520 3.672 1 30 GHEFRN COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)cc1 ZINC000004238872 220697169 /nfs/dbraw/zinc/69/71/69/220697169.db2.gz AGAJFVKVCQAUPH-UHFFFAOYSA-N 0 0 399.410 3.568 1 30 GHEFRN CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C ZINC000013737947 221286403 /nfs/dbraw/zinc/28/64/03/221286403.db2.gz VULKHKBSRQOBHO-GMCMAKEUSA-N 0 0 384.564 3.672 1 30 GHEFRN C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCCCC1 ZINC000013737961 221287508 /nfs/dbraw/zinc/28/75/08/221287508.db2.gz BYQVVFSIVTYXEA-VPOPLMJOSA-N 0 0 384.564 3.914 1 30 GHEFRN CO/N=C1/C[C@H](c2ncno2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1 ZINC000040876610 221932829 /nfs/dbraw/zinc/93/28/29/221932829.db2.gz AHPMMJNOYVXNON-RJDQKLELSA-N 0 0 376.416 3.635 1 30 GHEFRN COc1ccc2c(c1)occ(C#CCOC(=O)Cc1ccc(Cl)cc1)c2=O ZINC000064559095 222073992 /nfs/dbraw/zinc/07/39/92/222073992.db2.gz FHHAPCSMHFDNME-UHFFFAOYSA-N 0 0 382.799 3.592 1 30 GHEFRN COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]43CO[S@](=O)O3)CC[C@H]12 ZINC000071296422 222180669 /nfs/dbraw/zinc/18/06/69/222180669.db2.gz HMFFCRQRLZQTML-HGAWNVHLSA-N 0 0 396.549 3.937 1 30 GHEFRN Cc1ccc(/C(=N/O)N2CCN(C)CC2)c(Oc2cc(Cl)ccc2Cl)n1 ZINC000072102033 222206152 /nfs/dbraw/zinc/20/61/52/222206152.db2.gz QIVWOCSEABMGBL-XLNRJJMWSA-N 0 0 395.290 3.872 1 30 GHEFRN O=C(C=Cc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)c1cccc(Cl)c1 ZINC000084739680 222320892 /nfs/dbraw/zinc/32/08/92/222320892.db2.gz DHPFPKHMLJXMOR-CMDGGOBGSA-N 0 0 396.855 3.991 1 30 GHEFRN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(C)C)cc1 ZINC000101932647 222477016 /nfs/dbraw/zinc/47/70/16/222477016.db2.gz WTRKEGRJMVOHPV-XXBRTLJISA-N 0 0 384.476 3.750 1 30 GHEFRN C=CCNC(=O)[C@@](C)(c1ccccc1)N(CC(C)(C)C)C(=O)c1cccnc1 ZINC000028953281 212109455 /nfs/dbraw/zinc/10/94/55/212109455.db2.gz VQQFGZIJBUYZNP-HSZRJFAPSA-N 0 0 379.504 3.788 1 30 GHEFRN CCCCNc1nc(C#C[C@](C)(O)Cc2ccccc2)nc2c1ncn2C(C)C ZINC000013834570 212097394 /nfs/dbraw/zinc/09/73/94/212097394.db2.gz AHESLWPETCVNAQ-QHCPKHFHSA-N 0 0 391.519 3.964 1 30 GHEFRN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cc(Br)ccc1F ZINC000101616326 212079892 /nfs/dbraw/zinc/07/98/92/212079892.db2.gz IBTQZLYELXCGOQ-MRPLLJTBSA-N 0 0 393.216 3.847 1 30 GHEFRN O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1)NO ZINC000013493386 221270034 /nfs/dbraw/zinc/27/00/34/221270034.db2.gz TWAKWKHDTZWUMO-OVCLIPMQSA-N 0 0 394.452 3.673 1 30 GHEFRN CCOc1ccc2nc(NCCNC(=O)Nc3ccccc3)c(C#N)cc2c1 ZINC000019519960 221418652 /nfs/dbraw/zinc/41/86/52/221418652.db2.gz TTZVVXSANDEULP-UHFFFAOYSA-N 0 0 375.432 3.739 3 30 GHEFRN COc1cc(/C(=N\OC(C)=O)c2ccc3c(ccn3C)c2)cc(OC)c1OC ZINC000040423933 221923547 /nfs/dbraw/zinc/92/35/47/221923547.db2.gz OHFCDDJBOIINNW-XDOYNYLZSA-N 0 0 382.416 3.520 1 30 GHEFRN COc1ccc(CNC(=O)c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)cc1 ZINC000072323756 222225605 /nfs/dbraw/zinc/22/56/05/222225605.db2.gz OIWWPTXFWCGGTF-UHFFFAOYSA-N 0 0 396.450 3.895 2 30 GHEFRN C=CCN1C=C(C(=O)OCC)C(c2ccc(Cl)cc2)C(C(=O)OCC)=C1 ZINC000095596452 222358329 /nfs/dbraw/zinc/35/83/29/222358329.db2.gz HKAKQVYYVSGIGP-UHFFFAOYSA-N 0 0 375.852 3.819 1 30 GHEFRN CCCCCCCCCCCC[C@H](O)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000085589726 571785213 /nfs/dbraw/zinc/78/52/13/571785213.db2.gz WWDZVVWQNWNRDM-OALUTQOASA-O 0 0 388.569 3.751 1 30 endogenous,in-man GHEFRN COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(OC)c1 ZINC000015274471 291132849 /nfs/dbraw/zinc/13/28/49/291132849.db2.gz LUGJWTLKPPWJAI-VQHVLOKHSA-N 0 0 388.416 3.634 1 30 biogenic,in-vitro GHEFRN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1nnc(CC)s1 ZINC000001230894 212231464 /nfs/dbraw/zinc/23/14/64/212231464.db2.gz HVGRQWLDVWIZJT-BVRLAMPCSA-N 0 0 399.545 3.957 1 30 GHEFRN CCOC(=O)N1c2cc(Cl)ccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F ZINC000014943959 212099254 /nfs/dbraw/zinc/09/92/54/212099254.db2.gz CFHAIPYYVCCNSN-MRXNPFEDSA-N 0 0 386.757 3.970 1 30 GHEFRN Clc1cc(Cl)cc(C#CCSc2nsnc2C23CN4C[C@@H]2[C@@H]3C4)c1 ZINC000013798056 212098328 /nfs/dbraw/zinc/09/83/28/212098328.db2.gz XGQNOXOBJWAAST-VMZNBEPHSA-N 0 0 394.352 3.802 1 30 GHEFRN N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc21 ZINC000004238762 220696523 /nfs/dbraw/zinc/69/65/23/220696523.db2.gz DLGRPMQNRNRADJ-UHFFFAOYSA-N 0 0 396.454 3.629 1 30 aggregator GHEFRN N#Cc1sc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc1N1CCOCC1 ZINC000013588545 221276084 /nfs/dbraw/zinc/27/60/84/221276084.db2.gz DVRVJYROVPROHA-UHFFFAOYSA-N 0 0 398.275 3.802 1 30 GHEFRN O=C1OCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000013579964 221274086 /nfs/dbraw/zinc/27/40/86/221274086.db2.gz MGSSQWVHWPSCTJ-CQSZACIVSA-N 0 0 378.197 3.933 1 30 GHEFRN Nc1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2N)cc1 ZINC000027521366 221652917 /nfs/dbraw/zinc/65/29/17/221652917.db2.gz BBUAWWWFOPAJPC-NMWGTECJSA-N 0 0 392.375 3.532 1 30 GHEFRN COc1cccc(S(=O)(=O)Nc2ccc3c(c2)/C(=N/O)c2ccccc2-3)c1 ZINC000063539220 222067652 /nfs/dbraw/zinc/06/76/52/222067652.db2.gz BNFUMIPEQQICKC-QZQOTICOSA-N 0 0 380.425 3.703 1 30 GHEFRN COc1cccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)c1 ZINC000066148694 222139166 /nfs/dbraw/zinc/13/91/66/222139166.db2.gz OWAXLBNDWNYVIC-HXUWFJFHSA-N 0 0 388.427 3.956 1 30 GHEFRN CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1ccc(C(C)C)cc1 ZINC000072323555 222226363 /nfs/dbraw/zinc/22/63/63/222226363.db2.gz DPPSQUFYFJLVKB-UHFFFAOYSA-N 0 0 390.443 3.847 2 30 GHEFRN COc1cc(OC)c(OC)cc1CN=Nc1ncnc2c3ccccc3[nH]c21 ZINC000013135686 522820714 /nfs/dbraw/zinc/82/07/14/522820714.db2.gz UUSXKNMFQAMKGL-RMORIDSASA-N 0 0 377.404 3.583 1 30 GHEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C ZINC000013737937 221286926 /nfs/dbraw/zinc/28/69/26/221286926.db2.gz KQVMMYGAEIWJBI-IZCNVRFDSA-N 0 0 398.591 3.968 1 30 GHEFRN C=CCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 ZINC000015979629 221353883 /nfs/dbraw/zinc/35/38/83/221353883.db2.gz HVRRYBKKUQWSHY-UCQKPKSFSA-N 0 0 391.500 3.532 1 30 GHEFRN O=C(N[C@@H]1C(=O)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000066124379 222137276 /nfs/dbraw/zinc/13/72/76/222137276.db2.gz PNXNIQLUFDROPV-ICSRJNTNSA-N 0 0 395.842 3.786 1 30 GHEFRN C#CCN(C)c1ccnc2sc3c(ncn(-c4ccc(Cl)cc4)c3=O)c21 ZINC000071294254 222180442 /nfs/dbraw/zinc/18/04/42/222180442.db2.gz ZYBBFXGBKSOYGP-UHFFFAOYSA-N 0 0 380.860 3.718 1 30 GHEFRN NC(=S)N/N=C(/C=C/c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000072118128 222207157 /nfs/dbraw/zinc/20/71/57/222207157.db2.gz HVVSAIWFDYFCSC-KOGLFJQZSA-N 0 0 378.270 3.839 1 30 GHEFRN CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1ccc(C)c(Cl)c1 ZINC000072323573 222226414 /nfs/dbraw/zinc/22/64/14/222226414.db2.gz PWSHSHOJTQRAEX-UHFFFAOYSA-N 0 0 396.834 3.685 2 30 GHEFRN COc1ccc([C@]2(C#N)C[C@H]3C[C@@H](C(=O)NO)C[C@H]3C2)cc1OC1CCCC1 ZINC000100989221 222466786 /nfs/dbraw/zinc/46/67/86/222466786.db2.gz BZYKZBJOZPFGGO-VMKGNVPRSA-N 0 0 384.476 3.720 1 30 GHEFRN C=CCNC(=O)[C@@](C=C)(CC)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 ZINC000028953403 212109707 /nfs/dbraw/zinc/10/97/07/212109707.db2.gz BUNHQGITNDCCBS-WZONZLPQSA-N 0 0 377.488 3.922 1 30 GHEFRN CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1 ZINC000013525589 221271204 /nfs/dbraw/zinc/27/12/04/221271204.db2.gz ZLPAZVDKFDGTOW-FQEVSTJZSA-N 0 0 384.501 3.527 1 30 GHEFRN CC(C)c1s/c(=N\S(=O)(=O)c2cc(Cl)ccc2C#N)n(C)c1Cl ZINC000014944773 221318964 /nfs/dbraw/zinc/31/89/64/221318964.db2.gz LBZKUQGEFHMRLY-JXAWBTAJSA-N 0 0 390.317 3.678 1 30 GHEFRN CCOC(=O)[C@]1(O)C[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)O1 ZINC000049802677 222003117 /nfs/dbraw/zinc/00/31/17/222003117.db2.gz RFVQRMREZSHATI-XOBRGWDASA-N 0 0 378.852 3.739 1 30 GHEFRN Cc1c(C(=O)NCc2ccc(C#N)cc2)sc(=O)n1Cc1c(C)cccc1C ZINC000061902605 222062940 /nfs/dbraw/zinc/06/29/40/222062940.db2.gz XLKVEGZSWRBPLN-UHFFFAOYSA-N 0 0 391.496 3.685 3 30 GHEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@]12C ZINC000071316033 222180516 /nfs/dbraw/zinc/18/05/16/222180516.db2.gz HQMJYRQEIJQIFX-QKRWISOBSA-N 0 0 384.564 3.626 1 30 GHEFRN C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C ZINC000033798009 291130132 /nfs/dbraw/zinc/13/01/32/291130132.db2.gz KDQGWTQUOFLYNK-JYYJXNPCSA-N 0 0 386.444 3.774 1 30 biogenic,in-vitro GHEFRN C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000005641271 291130164 /nfs/dbraw/zinc/13/01/64/291130164.db2.gz XSSVQBRBIVEDFV-BOZXGXCHSA-N 0 0 388.460 3.582 1 30 biogenic GHEFRN COc1cc(CC/C=C/C(=O)CCc2cc(OC)c(O)c(OC)c2)ccc1O ZINC000013377937 291132837 /nfs/dbraw/zinc/13/28/37/291132837.db2.gz GCCMDTDROAUVAS-FNORWQNLSA-N 0 0 386.444 3.814 1 30 endogenous,in-man GHEFRN CC#C/C=C(/c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1)c1cccc(F)c1 ZINC000006013550 212081376 /nfs/dbraw/zinc/08/13/76/212081376.db2.gz ZTZUVXJFAOISQQ-GIJQJNRQSA-N 0 0 397.475 3.799 1 30 GHEFRN O=[N+]([O-])c1ccc(CN=Nc2nnc3c4ccccc4c4ncccc4c3n2)o1 ZINC000005856463 220902951 /nfs/dbraw/zinc/90/29/51/220902951.db2.gz VMHDBVVZBFTUPQ-UFFVCSGVSA-N 0 0 385.343 3.673 1 30 GHEFRN CCCCCCCCC[C@@]1(c2ccccc2)NC(=O)N(S(C)(=O)=O)C1=O ZINC000044086454 221951829 /nfs/dbraw/zinc/95/18/29/221951829.db2.gz YUPBMEAJLFDWSW-IBGZPJMESA-N 0 0 380.510 3.534 1 30 GHEFRN C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccccc1Br ZINC000061943029 222064051 /nfs/dbraw/zinc/06/40/51/222064051.db2.gz ZLHPHMBIEXAQMT-JQFCIGGWSA-N 0 0 379.298 3.551 3 30 GHEFRN COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c(OC)cc1-c1ccccc1 ZINC000064526313 222072267 /nfs/dbraw/zinc/07/22/67/222072267.db2.gz TWSMBNBBXDQFQK-AWEZNQCLSA-N 0 0 388.471 3.789 1 30 in-vitro GHEFRN C=CCCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(N2CCCCC2)cc1 ZINC000072121973 222207676 /nfs/dbraw/zinc/20/76/76/222207676.db2.gz CTRKVMOLJKPTTM-BVSLBCMMSA-N 0 0 383.536 3.778 3 30 GHEFRN CSc1nn(-c2ccccc2)c2ncnc([N-][NH+]=Cc3ccc(N)cc3)c12 ZINC000084687613 222319710 /nfs/dbraw/zinc/31/97/10/222319710.db2.gz GEQGYQJBBMZASU-FOKLQQMPSA-N 0 0 375.461 3.566 1 30 GHEFRN C#CCN[C@@H](C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 ZINC000027312059 212107377 /nfs/dbraw/zinc/10/73/77/212107377.db2.gz XVWXOCFOBNWULG-AWEZNQCLSA-N 0 0 375.863 3.556 1 30 GHEFRN CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(C#Cc2ccccc2)c1 ZINC000028335104 212109540 /nfs/dbraw/zinc/10/95/40/212109540.db2.gz FDXPKCZNTCZRJM-UHFFFAOYSA-N 0 0 384.479 3.943 1 30 GHEFRN C=CCc1c2c(cc(OC)c1O)C[C@H](C[C@H](c1ccc3c(c1)OCO3)[C@@H](C)O)O2 ZINC000029390378 212109558 /nfs/dbraw/zinc/10/95/58/212109558.db2.gz AZKZIIQQPAZCKN-QBIMZIAESA-N 0 0 398.455 3.716 1 30 GHEFRN O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2 ZINC000013580002 221274920 /nfs/dbraw/zinc/27/49/20/221274920.db2.gz BMKCAHRKDMFACO-MRXNPFEDSA-N 0 0 391.240 3.549 1 30 GHEFRN O/N=C1\CCc2cc(-c3cc(CN4CCOCC4)oc3-c3ccncc3)ccc21 ZINC000013974295 221294779 /nfs/dbraw/zinc/29/47/79/221294779.db2.gz YXUHCEFKIVTBRQ-YYDJUVGSSA-N 0 0 389.455 3.965 1 30 GHEFRN CCCCCCC#C[C@H]1C=C[C@H](OC(=O)OCC)[C@@H](COC(=O)OCC)O1 ZINC000017611553 221384435 /nfs/dbraw/zinc/38/44/35/221384435.db2.gz WYCXKVTXXPIGLG-OKZBNKHCSA-N 0 0 382.453 3.999 1 30 GHEFRN CO/N=C1/C[C@H](c2nc(C)no2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1 ZINC000064510593 222072798 /nfs/dbraw/zinc/07/27/98/222072798.db2.gz PFGOHCJFGDEHAX-SWYXWEQBSA-N 0 0 390.443 3.943 1 30 GHEFRN O=[N+]([O-])c1ccccc1NC(=S)N/N=C(\c1ccccc1)c1ccccn1 ZINC000071341869 222184375 /nfs/dbraw/zinc/18/43/75/222184375.db2.gz ZYTHFFBWNCTBKN-RELWKKBWSA-N 0 0 377.429 3.729 1 30 GHEFRN CC1(C)C[C@@H](NC(=S)Nc2cccc(C#N)c2)c2cc(NC=O)ccc2O1 ZINC000072176857 222217213 /nfs/dbraw/zinc/21/72/13/222217213.db2.gz UHSRTBXDPSDSFC-QGZVFWFLSA-N 0 0 380.473 3.715 1 30 GHEFRN C/N=C1\S/C(=C\c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1C ZINC000073141535 222267127 /nfs/dbraw/zinc/26/71/27/222267127.db2.gz LFLNRZOGPMTFGU-UYMBLXCVSA-N 0 0 375.444 3.963 1 30 GHEFRN COC(=O)c1c(C)nc(OC)c(C#N)c1-c1c(F)cc(Br)cc1F ZINC000073223337 222268542 /nfs/dbraw/zinc/26/85/42/222268542.db2.gz JPJMEEXQOUIMFX-UHFFFAOYSA-N 0 0 397.175 3.765 1 30 GHEFRN Cc1ccc(-c2cn([C@H]3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)nn2)cc1 ZINC000084596089 222317528 /nfs/dbraw/zinc/31/75/28/222317528.db2.gz JABCUOWDFQATJG-QFIPXVFZSA-N 0 0 385.423 3.780 1 30 GHEFRN Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2OCc2ccccc2)cc1 ZINC000033323516 525516115 /nfs/dbraw/zinc/51/61/15/525516115.db2.gz FQXFGPMPRRDVRN-JCMHNJIXSA-N 0 0 380.469 3.886 3 30 GHEFRN C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]2OC ZINC000015116694 291129844 /nfs/dbraw/zinc/12/98/44/291129844.db2.gz MUFAXWFNPPKDPA-SIFVIOSXSA-N 0 0 388.504 3.810 1 30 biogenic,in-vitro GHEFRN C#C[C@]1(O)CCC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000017149030 212103912 /nfs/dbraw/zinc/10/39/12/212103912.db2.gz FNLAEOVBNXMZCC-GSOFLODUSA-N 0 0 386.532 3.894 1 30 GHEFRN C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000013153405 212098955 /nfs/dbraw/zinc/09/89/55/212098955.db2.gz OUBIGLZJPLNSOY-MLCQCVOFSA-N 0 0 387.479 3.928 1 30 GHEFRN CC(=O)c1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1 ZINC000013559360 221273100 /nfs/dbraw/zinc/27/31/00/221273100.db2.gz UZMDRBXCKGDLMV-UHFFFAOYSA-N 0 0 384.453 3.539 1 30 GHEFRN O=C1CCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCOC1=O)N2 ZINC000013579968 221274859 /nfs/dbraw/zinc/27/48/59/221274859.db2.gz AZWZUZNNWKVCIH-CQSZACIVSA-N 0 0 378.197 3.933 1 30 GHEFRN CC(C)c1ccc(O[C@@](C)(Cc2ccc(Cl)cc2)C(=O)N=C(N)NO)cc1 ZINC000040498411 221924113 /nfs/dbraw/zinc/92/41/13/221924113.db2.gz ZIAXIHQZOKXJLY-FQEVSTJZSA-N 0 0 389.883 3.664 1 30 GHEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CNC(=O)C(F)(F)F)[C@@H]1CCC2=O ZINC000058640440 222054022 /nfs/dbraw/zinc/05/40/22/222054022.db2.gz TZQBRYWDDQIMRZ-IEYYFSCXSA-N 0 0 397.437 3.746 1 30 GHEFRN CC1(C)C[C@H](NC(=S)Nc2ccc(C#N)cc2)c2cc(NC=O)ccc2O1 ZINC000072175412 222216964 /nfs/dbraw/zinc/21/69/64/222216964.db2.gz LRZFVEUZEJTEIK-KRWDZBQOSA-N 0 0 380.473 3.715 1 30 GHEFRN N#Cc1cccc(COc2cc(O)cc3oc4cc(O)c(O)cc4c(=O)c23)c1 ZINC000072170659 222217364 /nfs/dbraw/zinc/21/73/64/222217364.db2.gz RAILXVNSQWOILX-UHFFFAOYSA-N 0 0 375.336 3.514 1 30 GHEFRN CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1cccc(Cl)c1C ZINC000072323572 222226668 /nfs/dbraw/zinc/22/66/68/222226668.db2.gz XFPKZXJZYNRMMA-UHFFFAOYSA-N 0 0 396.834 3.685 2 30 GHEFRN CNC(=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1 ZINC000073297006 222270030 /nfs/dbraw/zinc/27/00/30/222270030.db2.gz JGFSAEQPUVZUQS-UHFFFAOYSA-N 0 0 378.863 3.965 1 30 GHEFRN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-n2cccn2)cc1 ZINC000095575921 222356350 /nfs/dbraw/zinc/35/63/50/222356350.db2.gz WPZBSLZHJGZQTH-HXUWFJFHSA-N 0 0 391.471 3.649 1 30 GHEFRN NS(=O)(=O)c1ccc(N=NC2CCCC[C@H]2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000013136388 527315402 /nfs/dbraw/zinc/31/54/02/527315402.db2.gz PQAKPTKEEHCJHD-QOBDKFOYSA-N 0 0 394.497 3.781 1 30 GHEFRN CCCCCCCCCCCC[C@@H](O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000085589738 571785091 /nfs/dbraw/zinc/78/50/91/571785091.db2.gz WWDZVVWQNWNRDM-RTBURBONSA-O 0 0 388.569 3.751 1 30 endogenous,in-man GHEFRN N#Cc1ccc(NC(NC(c2ccccc2)c2ccccc2)=[NH+]CC(=O)[O-])cc1 ZINC000002043177 212262397 /nfs/dbraw/zinc/26/23/97/212262397.db2.gz KGHMYJFHUHFOGL-UHFFFAOYSA-N 0 0 384.439 3.790 1 30 in-vivo GHEFRN CC#Cc1c2[nH]cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2ccc1OC ZINC000035259842 212111713 /nfs/dbraw/zinc/11/17/13/212111713.db2.gz NVZLIUIGTDYISV-UHFFFAOYSA-N 0 0 379.412 3.805 1 30 GHEFRN C[C@@]1(OC(=O)c2cccs2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O ZINC000008860677 221061548 /nfs/dbraw/zinc/06/15/48/221061548.db2.gz LXZDTWWXQXAVSD-LJQANCHMSA-N 0 0 384.434 3.759 3 30 GHEFRN C[C@@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000013554385 221272835 /nfs/dbraw/zinc/27/28/35/221272835.db2.gz WKCXEVNNOLTSHZ-QGZVFWFLSA-N 0 0 395.406 3.641 1 30 GHEFRN CCc1cc(C#N)c(C(F)(F)F)cc1NC(=O)[C@@]1(C)C=C(C(F)(F)F)NN1 ZINC000028710466 221682602 /nfs/dbraw/zinc/68/26/02/221682602.db2.gz BOVHHDLOWQJHGE-CQSZACIVSA-N 0 0 392.303 3.748 1 30 GHEFRN CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CCCO)c(OC)c1 ZINC000043443097 221948646 /nfs/dbraw/zinc/94/86/46/221948646.db2.gz AIBWRGUTITUROI-IBGZPJMESA-N 0 0 395.540 3.574 1 30 GHEFRN CSc1nn(-c2ccccc2)c2ncnc(N=NCc3ccccc3O)c12 ZINC000084738697 222320770 /nfs/dbraw/zinc/32/07/70/222320770.db2.gz SSDAJXFEXJQLGW-SSDVNMTOSA-N 0 0 376.445 3.689 1 30 GHEFRN C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3ccccc3)([C@]1(C)C1CCCC1)[C@@]2(O)OC ZINC000085546363 291130120 /nfs/dbraw/zinc/13/01/20/291130120.db2.gz XDJBANIOLQBZTM-UDEBCVQESA-N 0 0 398.543 3.904 1 30 biogenic,in-vitro GHEFRN COc1cc(CCC(=O)/C=C/CCc2cc(OC)c(O)c(OC)c2)ccc1O ZINC000013377938 291132836 /nfs/dbraw/zinc/13/28/36/291132836.db2.gz BGYDJLLXKGVQBP-FNORWQNLSA-N 0 0 386.444 3.814 1 30 endogenous,in-man GHEFRN CC(=O)O[C@H]1[C@H](NC(=O)Nc2ccccc2)c2cc(C#N)ccc2OC1(C)C ZINC000000603602 212163374 /nfs/dbraw/zinc/16/33/74/212163374.db2.gz QIPRTDHVRVKGLO-MOPGFXCFSA-N 0 0 379.416 3.524 1 30 GHEFRN C=CC[C@@]1(O)CCCN(C(=O)c2ccc(C#Cc3ccc(OC)cc3)cc2)C1 ZINC000169341291 212113806 /nfs/dbraw/zinc/11/38/06/212113806.db2.gz BUHNJUNSVVBFTK-XMMPIXPASA-N 0 0 375.468 3.638 1 30 GHEFRN C=CCOCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1 ZINC000169295079 212113475 /nfs/dbraw/zinc/11/34/75/212113475.db2.gz OUBIGLZJPLNSOY-SSGKUCQKSA-N 0 0 387.479 3.928 1 30 GHEFRN C#C[C@]1(O)CCC[C@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000017149025 212104335 /nfs/dbraw/zinc/10/43/35/212104335.db2.gz FNLAEOVBNXMZCC-OUIXPWEESA-N 0 0 386.532 3.894 1 30 GHEFRN C=C[C@@H](C#CC#C[C@H](O)CCCCCCCCCCOC(C)=O)OC(C)=O ZINC000014616333 212098288 /nfs/dbraw/zinc/09/82/88/212098288.db2.gz AVKOLTWNMGUSAT-YADHBBJMSA-N 0 0 376.493 3.546 1 30 GHEFRN Cc1ccccc1O[C@H]1C=C[C@H](C#Cc2ccc(Br)cc2)O[C@@H]1CO ZINC000007992637 212097137 /nfs/dbraw/zinc/09/71/37/212097137.db2.gz CGSCCDVFTBHRGZ-SESVDKBCSA-N 0 0 399.284 3.873 1 30 GHEFRN NC(N)=N/N=C/c1c(-c2ccc(Cl)c(Cl)c2Cl)nc2sccn12 ZINC000013219197 221264128 /nfs/dbraw/zinc/26/41/28/221264128.db2.gz PJJNZHBVRPFKFT-PTXOJBNSSA-N 0 0 387.683 3.630 1 30 GHEFRN CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(OC)c2)C1=O ZINC000013559377 221272931 /nfs/dbraw/zinc/27/29/31/221272931.db2.gz OSQCXTOSKLHROW-OAQYLSRUSA-N 0 0 386.469 3.735 1 30 GHEFRN COC(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN32)cc1 ZINC000013580702 221274944 /nfs/dbraw/zinc/27/49/44/221274944.db2.gz GEOLEPILSGYBKH-UHFFFAOYSA-N 0 0 391.423 3.692 1 30 GHEFRN N#Cc1cc2c(nc1NCc1ccccc1)sc1c2nnnc1Br ZINC000027525409 221653216 /nfs/dbraw/zinc/65/32/16/221653216.db2.gz DXGJFYGHLHLJPA-UHFFFAOYSA-N 0 0 397.261 3.881 1 30 GHEFRN COc1ccccc1C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O ZINC000040913519 221933293 /nfs/dbraw/zinc/93/32/93/221933293.db2.gz RZPKXWPYDJCPDF-UHFFFAOYSA-N 0 0 383.403 3.916 1 30 GHEFRN CSc1nn(-c2ccccc2)c2ncnc(N=NCc3ccc(O)cc3)c12 ZINC000084738701 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CS(=O)(=O)c1ccc(C2=C(c3cncc(Br)c3)C(=O)CC2)cc1 ZINC000000577467 212163639 /nfs/dbraw/zinc/16/36/39/212163639.db2.gz IRRBAZAKONNPAG-UHFFFAOYSA-N 0 0 392.274 3.521 1 30 GHEFRN COc1ccc2c(c1C#CCCO)CCC=C2c1cc(OC)c(OC)c(OC)c1 ZINC000084633885 212150043 /nfs/dbraw/zinc/15/00/43/212150043.db2.gz ZTNKUZOILSDBMN-UHFFFAOYSA-N 0 0 394.467 3.833 1 30 GHEFRN CCOC(=O)N1c2cc(Cl)ccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F ZINC000014943957 212099654 /nfs/dbraw/zinc/09/96/54/212099654.db2.gz CFHAIPYYVCCNSN-INIZCTEOSA-N 0 0 386.757 3.970 1 30 GHEFRN C#CCN(Cc1ccco1)C(=O)c1cc(COc2cccc3cccnc32)on1 ZINC000011878758 212095893 /nfs/dbraw/zinc/09/58/93/212095893.db2.gz HDUWKJKZROCWCC-UHFFFAOYSA-N 0 0 387.395 3.670 3 30 GHEFRN CCCNC(=S)N1N=C(c2ccc(N)cc2)c2cc3c(cc2[C@@H]1C)OCO3 ZINC000013604068 221277208 /nfs/dbraw/zinc/27/72/08/221277208.db2.gz SPKVTIHBEBYOGA-LBPRGKRZSA-N 0 0 382.489 3.822 1 30 GHEFRN CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCOCC3)cc2)c1 ZINC000013525600 221271876 /nfs/dbraw/zinc/27/18/76/221271876.db2.gz 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ZINC000096272996 222407893 /nfs/dbraw/zinc/40/78/93/222407893.db2.gz BCCVQAODABZVGB-UHFFFAOYSA-N 0 0 386.542 3.564 1 30 GHEFRN CCCCCCCCCCCC[C@H](O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000085589734 571785276 /nfs/dbraw/zinc/78/52/76/571785276.db2.gz WWDZVVWQNWNRDM-MOPGFXCFSA-O 0 0 388.569 3.751 1 30 endogenous,in-man GHEFRN C=CC/C=C\C[C@@H]1COC(C(C)(C)[C@@H](C/C=C\CNC(=O)OC)OC(C)=O)=N1 ZINC000028569563 212109251 /nfs/dbraw/zinc/10/92/51/212109251.db2.gz MTQYEAHQWVHWEN-ICBCWXOQSA-N 0 0 392.496 3.566 1 30 GHEFRN C=CCOC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013118566 212097673 /nfs/dbraw/zinc/09/76/73/212097673.db2.gz ULZRUAAXEZHMHN-IRLDBZIGSA-N 0 0 380.440 3.839 3 30 GHEFRN CC(C)COC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F ZINC000014943947 212100569 /nfs/dbraw/zinc/10/05/69/212100569.db2.gz XHRYFRQINPJDPN-GOSISDBHSA-N 0 0 380.366 3.952 1 30 GHEFRN O=C1C=C2CCN(S(=O)(=O)c3ccccc3)C[C@]2(Cc2ccccc2)CC1 ZINC000028953604 221686780 /nfs/dbraw/zinc/68/67/80/221686780.db2.gz MLKHMNLURPWDME-JOCHJYFZSA-N 0 0 381.497 3.599 1 30 GHEFRN COc1cc(/C=C2\S/C(=N/c3nc4ccccc4s3)NC2=O)ccc1O ZINC000029060721 221688323 /nfs/dbraw/zinc/68/83/23/221688323.db2.gz NLWNNVRLHHHKAK-DHDCSXOGSA-N 0 0 383.454 3.902 1 30 GHEFRN COc1cccc(C2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1 ZINC000040913835 221934160 /nfs/dbraw/zinc/93/41/60/221934160.db2.gz BCNILNKJNRCPPD-UHFFFAOYSA-N 0 0 383.403 3.916 1 30 GHEFRN C=CCN1C(=O)C(O)=C(C(=O)c2cccnc2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000071316950 222180658 /nfs/dbraw/zinc/18/06/58/222180658.db2.gz WGRRDXSDJKETPP-MRXNPFEDSA-N 0 0 388.345 3.865 1 30 GHEFRN COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]43CO[S@@](=O)O3)CC[C@H]12 ZINC000071296421 222180718 /nfs/dbraw/zinc/18/07/18/222180718.db2.gz HMFFCRQRLZQTML-LWOMPWQPSA-N 0 0 396.549 3.937 1 30 GHEFRN CC1(C)CN(Cc2ccncc2)C(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000072119593 222207723 /nfs/dbraw/zinc/20/77/23/222207723.db2.gz FXKGIXCWAFSDKY-QGZVFWFLSA-N 0 0 389.377 3.788 1 30 GHEFRN 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