smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C#CCN1CCCC[C@H]1C(=O)N[C@H]1CCOc2ccc(Br)cc21 230174885 MHVPASJNLKFXTQ-HOTGVXAUSA-N 377.282 2.877 30 50 GFEA C[C@@H]1CCCCN1c1nc(O)c2c(n1)NC(=O)[C@@H](C#N)[C@@H]2c1ccc(F)cc1 253496407 WNWOKXYKPPFDJZ-UGFHNGPFSA-N 381.411 2.924 30 50 GFEA CCc1nc(SCC(=O)Nc2ccc(OC)c(Cl)c2)[nH]c(=O)c1C#N 5238953 FKZXFPQRYKOZNX-UHFFFAOYSA-N 378.841 2.597 30 50 GFEA N#Cc1ccc(N2CCC3(CC2)OCCc2sc(C(=O)NC4CC4)cc23)nc1 1857703485 RTABFDBRJHSVBS-UHFFFAOYSA-N 394.500 2.975 30 50 GFEA COC(=O)c1coc(CN2CCC[C@H](COc3ccc(C#N)cc3OC)C2)n1 1875246408 FTWALAOZQCOTJE-HNNXBMFYSA-N 385.420 2.632 30 50 GFEA C#CC[C@@]1(C(=O)N2CCC(O)(CC=C)CC2)CCCN1C(=O)OC(C)(C)C 924436045 IQXCADSJOSQECI-NRFANRHFSA-N 376.497 2.709 30 50 GFEA Cc1cc(F)cc(S(=O)(=O)NC(=O)C(C)(C)Oc2ccc(C#N)cc2)c1 156767008 HJYBWIXRSZUWOT-UHFFFAOYSA-N 376.409 2.668 30 50 GFEA CN(Cc1ccccc1)/C(O)=N/CC/C(O)=N/CC/N=C(/O)c1ccccc1N 328591304 SRMAWUPKLZOAJS-UHFFFAOYSA-N 397.479 2.966 30 50 GFEA Cc1nn(-c2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)c1ccc(C#N)[nH]1 952888129 ODIOEEBIWBDIER-IBGZPJMESA-N 375.432 2.903 30 50 GFEA COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1 13131012 ZJYFSBKCUXHACP-IBGZPJMESA-N 398.434 2.974 30 50 GFEA CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O 5433596 HMNXNGWUPDNOGA-RELWKKBWSA-N 388.431 2.675 30 50 GFEA C#CCCC1(CCNC(=O)c2ccc(OCc3cnn(C)c3)c(OC)c2)N=N1 2325890902 BHZPAHHOWDWHTA-UHFFFAOYSA-N 381.436 2.703 30 50 GFEA COc1ccc(N2C(=O)C[C@H](N3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1 100637712 BEYDHXVAAIMSLW-FQEVSTJZSA-N 389.455 2.884 30 50 GFEA Cc1cc(CC(=O)NCC2CCN(c3nc4c(cc3C#N)CCCC4)CC2)on1 826773266 CSZHWRGUHWDLFH-UHFFFAOYSA-N 393.491 2.704 30 50 GFEA C=CCC1(CC=C)CCCN1Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1 11819331 ULQJSDAQPBVZHL-SFHVURJKSA-N 393.553 2.952 30 50 GFEA COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C 3978633 IOSXSVZRTUWBHC-LBTVDEKVSA-N 388.460 2.819 30 50 GFEA in-vitro COc1ccccc1-c1c(C)nn2c(N3CCN(CC#N)CC3)cc(C)nc12 20565900 YUCXVXRWESYBAK-UHFFFAOYSA-N 376.464 2.667 30 50 GFEA COc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc1[N+](=O)[O-] 2102372 RXYWSDSGYSDMPQ-UHFFFAOYSA-N 388.405 2.799 30 50 GFEA CC(=O)Nc1ccc(-c2c(C#N)c(N)nc3c2CN(C(=O)C(C)C)CC3)cc1 72133041 YUKPDEIOPJEITJ-UHFFFAOYSA-N 377.448 2.702 30 50 GFEA Cc1ccc(C#N)c(N2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)n1 71760854 VPDOWQDJBNMQQE-LJQANCHMSA-N 381.524 2.565 30 50 GFEA C=CCOc1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 12343877 FERBCCGUSNUTOP-NWFCWYBLSA-N 395.527 2.640 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc3nc(CN4CCOCC4)[nH]c3c2)N=N1 2325892248 GBOQTUINGYEIJR-UHFFFAOYSA-N 380.452 2.689 30 50 GFEA C#CCOc1ccccc1[C@H]1CC(=O)Nc2cc(N3CCCC3)c(C(N)=O)cc21 65453840 XTZUSURTHZBHPT-MRXNPFEDSA-N 389.455 2.872 30 50 GFEA Cc1ccc([C@@H](C(=O)NC2CCN(c3ncccc3C#N)CC2)N(C)C)cc1 92107688 URTQFRGDHRLDFK-FQEVSTJZSA-N 377.492 2.650 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCN(C(=O)c2ccc[nH]2)CC1 952970709 VDFVVXMMOFBEJT-UHFFFAOYSA-N 377.444 2.506 30 50 GFEA C=CCc1cccc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12 860509 UIVRJPVTBWVQPA-UHFFFAOYSA-N 375.428 2.879 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 4494737 RWMHILVQGINORY-QGZVFWFLSA-N 382.372 2.820 30 50 GFEA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)nc3)cc2)C1 115002741 XURBSVYELKWJHF-HUUCEWRRSA-N 398.488 2.872 30 50 GFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCCO2 217684491 BMVNTLAQDOGYMJ-HNNXBMFYSA-N 394.379 2.996 30 50 GFEA biogenic CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)[C@H](CC#N)c1ccccc1 1875274715 UBUHEDABJZVFRZ-CEWLAPEOSA-N 379.508 2.959 30 50 GFEA C[C@H](NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1)C1CCN(C)CC1 1776007595 OIRPVADZKVVEGN-HNNXBMFYSA-N 379.354 2.985 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2CCCN(C(=O)CCOc3ccccc3)C2)N=N1 2325891084 PUDVFMNCPWXWDL-GOSISDBHSA-N 396.491 2.776 30 50 GFEA CN(C)c1nc(-c2ccccn2)nc2c1CCN(C(=O)c1ccccc1C#N)C2 71440073 IOZQKJUUTJZUCS-UHFFFAOYSA-N 384.443 2.675 30 50 GFEA CCc1cc(C#N)ccc1NC(=O)N1CCN(Cc2ccccc2)C[C@H]1CO 95499154 IRZSPKCUOSNZSE-FQEVSTJZSA-N 378.476 2.831 30 50 GFEA CN(CCC#N)C(=O)CCN1CCO[C@H](c2ccc(Br)cc2)C1 131278687 HLCGAPZZFHNEDF-INIZCTEOSA-N 380.286 2.585 30 50 GFEA CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1 95574458 VAJGULUVTFDTAS-SFHVURJKSA-N 389.333 2.863 30 50 GFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccccc1)C2 14732712 JRXQDWONZVMCTK-GOSISDBHSA-N 396.560 2.905 30 50 GFEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2)NC1=O 4755620 IGNFJLHAPOZUAP-MBTVCVBTSA-N 383.429 2.662 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(O)c1 4427292 JVIUCWQOZSXCFY-GOSISDBHSA-N 383.400 2.626 30 50 GFEA biogenic COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(O)c(OC)c1 217722446 XWTXOZSYGMPNDB-CQSZACIVSA-N 382.368 2.939 30 50 GFEA biogenic N#Cc1ccc(C2(NC(=O)[C@H](O)[C@H](O)c3nc4ccccc4s3)CCC2)cc1 848317635 YNDZCZPMWIMBJK-MSOLQXFVSA-N 393.468 2.758 30 50 GFEA C=C(C)CN1CCN(C(=O)[C@H]2CC(=O)N(c3nc4ccc(C)cc4s3)C2)CC1 1857731420 HWIJBQSEQOFXGW-INIZCTEOSA-N 398.532 2.678 30 50 GFEA COc1ccc(/C=C/c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1OC 20513250 INKLEEQYEVEBDB-FNORWQNLSA-N 398.463 2.868 30 50 GFEA C[C@H](/N=C(/O)c1coc(C2CCOCC2)n1)C1(N2CCOCC2)CCCC1 328676854 LQMILGLLOKSBOD-HNNXBMFYSA-N 377.485 2.907 30 50 GFEA Cc1ccc(S(=O)(=O)O[C@@H](C)COC2CN(C(=O)OC(C)(C)C)C2)cc1 263623462 HSDZWFYVPNLCMI-AWEZNQCLSA-N 385.482 2.725 30 50 GFEA N#Cc1cc(F)cc(C(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)c1 1857712069 QJAVRRDNGZDJGT-JQVVWYNYSA-N 391.402 2.612 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC 6239011 QRUCQDJDFMNIMB-IBGZPJMESA-N 397.427 2.929 30 50 GFEA COC(=O)c1ccccc1N[C@H]1C=CC(=O)[C@H]1Nc1ccccc1C(=O)OC 858268 SFNYAASIEWYSKU-HKUYNNGSSA-N 380.400 2.660 30 50 GFEA C=CCNc1nc(N2CCN(c3nc(C)cc(C)n3)CC2)nc2ccccc12 41150817 MMXKSMPAOJCODR-UHFFFAOYSA-N 375.480 2.961 30 50 GFEA CN(C)CCCN1CCN(C(=O)c2cccc(-c3cccc(C#N)c3)c2)CC1 426548362 ARWKUAHCSBLVGZ-UHFFFAOYSA-N 376.504 2.935 30 50 GFEA N#CCCN(C(=O)NCC1(N2CCOCC2)CC1)c1cccc(C(F)(F)F)c1 1875316112 VUBXTTFDJPCYTI-UHFFFAOYSA-N 396.413 3.000 30 50 GFEA Cc1cc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)c(C#N)cc1N(C)C 417126761 FCUKVBZZDPQCQX-MRXNPFEDSA-N 385.512 2.650 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3cccs3)[C@H](CCO)C2)cc1 39466582 BIEUQUIBKMKDGQ-OAQYLSRUSA-N 398.572 2.939 30 50 GFEA N#Cc1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NCc2ccc(C#N)cc2)cc1 156163971 SZDMSIPFVFCXRG-NHCUHLMSSA-N 386.455 2.779 30 50 GFEA COc1cc(OC)c(OC)cc1/C=N\N1CCN(c2ccccc2OC)CC1 15685326 HYDFSGHIBFOPOU-JCMHNJIXSA-N 385.464 2.877 30 50 GFEA N#CC1(c2ccc(C(=O)N[C@@H]3C[C@H](Cn4cc(Cl)cn4)C[C@H]3O)cc2)CC1 1875402735 LYJAQHMTLUWBTG-MORSLUCNSA-N 384.867 2.661 30 50 GFEA CC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)[C@@H]1c1cccc(F)c1 4576390 MZLCNFNXQCSNKF-GOSISDBHSA-N 385.347 2.778 30 50 GFEA C=CCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 12612971 LWQYXFGGSVJVNI-UHFFFAOYSA-N 382.420 2.604 30 50 GFEA COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1O 32575650 XKOQYBFWWGRJCM-NDENLUEZSA-N 386.429 2.875 30 50 GFEA CN(C(=O)NCc1ccc(-c2ccccc2C#N)cc1)[C@@H]1CCN2CCO[C@H]1C2 297408169 SAKOHHZGZCRTDK-YADHBBJMSA-N 390.487 2.840 30 50 GFEA Cn1ccnc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)c1cnc([C@H]2CCCO2)s1 329920020 DQBIBCFWXITKFM-MELADBBJSA-N 393.488 2.645 30 50 GFEA N#Cc1ccnc(N2CCC[C@@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)c1 1857671606 KUDMGQIBKGXLCW-JOCHJYFZSA-N 384.443 2.995 30 50 GFEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N[C@H](C)CC)nc2c1=O 72410703 PWCKCHALPQBUSZ-CQSZACIVSA-N 380.448 2.886 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(OC)c(-n3nnnc3C3CC3)c2)N=N1 2325894821 RKYSWKROXQITSC-UHFFFAOYSA-N 379.424 2.843 30 50 GFEA COC(=O)[C@@H](NC(=O)c1cc(C)n(-c2cccc(C#N)c2)n1)c1ccsc1 470131604 HCTJSWUFRBCSTA-KRWDZBQOSA-N 380.429 2.758 30 50 GFEA COc1cccc(-c2c(C#N)c(N)nc3c2CN(C(=O)c2cccnc2)CC3)c1 71746084 NQEJQVWXGWQRGG-UHFFFAOYSA-N 385.427 2.805 30 50 GFEA Cc1ccc(S(=O)(=O)OCC[C@H]2CCN(C(=O)OC(C)(C)C)C2=O)cc1 263623793 KUIXJQZIMFEJOO-CQSZACIVSA-N 383.466 2.874 30 50 GFEA CN(C)CCOc1ccccc1-c1c(C#N)c(N)nc2c1[C@@H]1CC[C@H](C2)N1C 71311742 LVVNSMLCOFCYLV-KDOFPFPSSA-N 377.492 2.834 30 50 GFEA Cc1ccc2c(c1Br)/C(=N/N1C(=O)c3ccccc3C1=O)C(=O)N2 725204 GPKMCGRTGPAZPF-UHFFFAOYSA-N 384.189 2.710 30 50 GFEA Cc1ccc(C)c(OCC(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)c1C 82170616 QVTVRQKDKPYRFM-UHFFFAOYSA-N 377.444 2.738 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccccc1 13161475 CASFAWHMFGSPEU-LJQANCHMSA-N 388.427 2.947 30 50 GFEA C/C(=N/OCc1nc2c3c(C)c(C)n(CCO)c3ncn2n1)c1ccccc1 13626560 GZQKMSDDFVETOA-OYKKKHCWSA-N 378.436 2.629 30 50 GFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cccc(F)c3)CC2)C1=O 11783363 SXRWQXKEENRNER-OAQYLSRUSA-N 387.455 2.955 30 50 GFEA COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc(NC(C)=O)cc1 1213351 SWEDNQSEELHTIJ-HYARGMPZSA-N 383.448 2.899 30 50 GFEA Cc1nc(O)c(C#N)cc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2 95392187 ODMRWKWLPFQDRY-PKOBYXMFSA-N 376.460 2.704 30 50 GFEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1 18023886 XDORZHMSUPGPDO-LJQANCHMSA-N 380.444 2.835 30 50 GFEA COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C#N)cc2F)c1 6697732 RFNCXPAETOIICU-UHFFFAOYSA-N 383.379 2.573 30 50 GFEA N#Cc1cc2c(nc1N1CCN(Cc3ccsc3)[C@H](CCO)C1)CCCC2 106976650 UVRQRTICBGBFHT-LJQANCHMSA-N 382.533 2.967 30 50 GFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccccc1 17146206 VOXBPYIBHVHKOX-SFHVURJKSA-N 398.484 2.659 30 50 GFEA COc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 100648858 QIZKQRMLLUPJQO-IUODEOHRSA-N 380.400 2.764 30 50 GFEA C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)C1(c2ccc(F)cc2)CC1 82166622 PVKMGDVROYCZHI-HNNXBMFYSA-N 377.419 2.993 30 50 GFEA COc1cc(C#CC#CCN2CCOCC2)ccc1OC(=O)c1ccccc1 19639252 XBLJONFODWNELP-UHFFFAOYSA-N 375.424 2.602 30 50 GFEA Cc1ccn2ncc(C(=O)N3C[C@@H](Nc4snc(C)c4C#N)[C@H](C)C3)c2c1 1875333914 PQTHAYWUAKXBNX-MLGOLLRUSA-N 380.477 2.852 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)n1 92021483 LJIXMRZYJZRSKM-SFHVURJKSA-N 382.508 2.958 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@]3(CCC(=O)N(Cc4ccccn4)C3)C2)cc1 95508379 XWBDRHHBKXQAMO-QHCPKHFHSA-N 388.471 2.998 30 50 GFEA COc1ccc(-c2ccnc(C3CCN(C(=O)[C@@H](N)CCCC#N)CC3)n2)cc1 952893154 GGOIQTPPQDPYDB-IBGZPJMESA-N 393.491 2.879 30 50 GFEA C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(C)c(C)n23)n(C)c1=O 12374139 IEVGUGYLKKDNJT-UHFFFAOYSA-N 377.448 2.640 30 50 GFEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O 2388453 LSTWKZPTLZACJJ-RAXLEYEMSA-N 386.502 2.822 30 50 GFEA CC1(C)CCCN(CCNC(=O)N2CC[C@H](B3OC(C)(C)C(C)(C)O3)C2)C1 1776007560 LNCFNNUCUXIRRU-INIZCTEOSA-N 379.354 2.986 30 50 GFEA CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 43199512 BTBHLEZXCOBLCY-QGZVFWFLSA-N 378.432 2.986 30 50 GFEA in-man C#CCCC1(CCNC(=O)c2nnn(-c3ccc(OC(F)F)cc3)c2C)N=N1 2325891212 YIOYPODRKZAJJL-UHFFFAOYSA-N 388.378 2.873 30 50 GFEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2ccccc21 1162520 NWWWWMZCQZQQIK-HXUWFJFHSA-N 382.372 2.597 30 50 GFEA COc1ccc(C2=Cc3cc(OC)c(OC)cc3S(=O)(=O)O2)cc1OC 2260795 FYDDFDXQDIQNSQ-UHFFFAOYSA-N 378.402 2.938 30 50 GFEA C=C(Cl)Cn1c(=O)c(CNCCCN2CCOCC2)cc2ccc(F)cc21 14985495 DKFUNYFLBIAXSW-UHFFFAOYSA-N 393.890 2.705 30 50 GFEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](N[C@H](C)c3cccc(C#N)c3)C2)c1C 1875397228 QTYSMCQBKXCSMA-VQIMIIECSA-N 392.507 2.596 30 50 GFEA c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1 4262097 WGNZRLMOMHJUSP-UHFFFAOYSA-N 375.437 2.825 30 50 GFEA in-vitro COc1cc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc(OC)c1OC 2392022 UCZWKYKQYGYKSF-VXLYETTFSA-N 392.481 2.566 30 50 GFEA CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccccc1 4805550 MJVPIQGZSHZYPL-UHFFFAOYSA-N 376.412 2.663 30 50 GFEA CC/N=C(\NCC)S[C@H]1CC(=O)N(c2cccc(Br)c2)C1=O 100522377 HJVGIMVBZKWRCW-LBPRGKRZSA-N 384.299 2.800 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2cc(F)ccc2C#N)CC1 328644598 RXGFJXMIQOEOCZ-OAQYLSRUSA-N 381.455 2.891 30 50 GFEA CC1CCN(c2ccc(/C(O)=N/[C@H]3CCCN(c4ccnn4C)C3=O)cn2)CC1 330135679 HIKNJDSLDXJPIH-KRWDZBQOSA-N 396.495 2.552 30 50 GFEA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C(/C)O)cc2)cc1[N+](=O)[O-] 2950907 NKLMBFFFNOXGSK-UHFFFAOYSA-N 393.377 2.521 30 50 GFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC(C)C)C(=O)[C@@]12C 263586054 PGCIHVFCXPLDAQ-OQHXPNFOSA-N 385.416 2.567 30 50 GFEA biogenic CCC#CCN1C[C@H]2CN(C(=O)c3cn[nH]c3)C[C@]2(CCc2ccccc2)C1 1772817319 CCBCLMZHIAPJEK-GMAHTHKFSA-N 376.504 2.830 30 50 GFEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCO[C@@H](CO)[C@@H]1c1ccccc1 1857737024 TUABYIRFVVMWAR-GMAHTHKFSA-N 389.455 2.782 30 50 GFEA CO[C@@H]1C[C@@H](C(=O)NCc2cc(C3CC3)on2)CC[C@H]1Nc1ncccc1C#N 2100473558 CACPDGSOSAPERH-POZUXBRTSA-N 395.463 2.731 30 50 GFEA CCC[C@H](C)C(=O)N1CC[C@@]2(C1)c1ncn(C)c1CCN2C(=O)C#CC(C)(C)C 2325777008 YCAGTAOPQXINBS-GAJHUEQPSA-N 398.551 2.718 30 50 GFEA Cc1c(S(=O)(=O)N2CCC[C@@]23CCCNC3=O)sc2ccc(C#N)cc12 2356138808 QMBVARPDEZEIES-GOSISDBHSA-N 389.502 2.515 30 50 GFEA Cc1ncsc1CCN(C)C(=O)NC1CCN(c2ncccc2C#N)CC1 584893436 FTSSEGPMIZEFKV-UHFFFAOYSA-N 384.509 2.571 30 50 GFEA Cc1cncn1C1CCN(C(=O)[C@H]2CCN(c3ccc(C#N)cc3F)C2)CC1 367834569 GHYFZMUWAHFKRI-KRWDZBQOSA-N 381.455 2.892 30 50 GFEA C=CCC1(C(=O)NCC2(O)CCN(C(=O)[C@H](C)CCOC)CC2)CCCCC1 1775991668 LZJFCGGCYYEDFH-GOSISDBHSA-N 394.556 2.655 30 50 GFEA C=CCN(C(=O)C[C@H]1COc2ccc(C(=O)N(C)C)cc2N1C)C1CCCC1 71750728 JIMLZCBPWHESCS-SFHVURJKSA-N 385.508 2.933 30 50 GFEA C=CCn1c(COC)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 2862846 VHDVCFCSVINMTL-UHFFFAOYSA-N 377.426 2.558 30 50 GFEA Cc1nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c(CC(C)C)c1C(N)=O 2939433 DRTXCSRDYDTUEB-UHFFFAOYSA-N 399.472 2.945 30 50 GFEA C#CCCC1(CCNC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)N=N1 2325891029 MEPTZNZQXRHNKC-UHFFFAOYSA-N 383.839 2.890 30 50 GFEA C#CCCC1(CCNC(=O)c2ccc(NC(=O)C[C@@H]3CCCO3)c(O)c2)N=N1 2325900133 LZIIQZFRSATKHE-HNNXBMFYSA-N 384.436 2.595 30 50 GFEA C=CCOc1ccc(/C=c2/sc3nc(-c4ccccc4)nn3c2=O)cc1OC 2533833 YJEMRCXLYIYCIO-QGOAFFKASA-N 391.452 2.939 30 50 GFEA Cc1nn(Cc2cn(C)nc2-c2ccc(C#N)cc2)c(C)c1[C@@H]1COCCN1C 952894345 NKUZJFFOSCNFNW-FQEVSTJZSA-N 390.491 2.824 30 50 GFEA C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl 638092 HMQFTMSDQJDGNO-UHFFFAOYSA-N 376.869 2.793 30 50 GFEA C=CCn1c(SCC(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3 4313381 BMTCHZATCBOQSU-NSHDSACASA-N 377.535 2.949 30 50 GFEA C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 55255844 MUSRNUCEWQQHMX-QGZVFWFLSA-N 395.425 2.597 30 50 GFEA CC1=C(C)C[C@]2(COS(C)(=O)=O)CCCC[C@]2(COS(C)(=O)=O)C1 101138265 QDWBYFIWPFIYFQ-IYBDPMFKSA-N 380.528 2.616 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2ccc(F)c(C#N)c2)CC1 328635814 NPTTUIVBACOSSM-FQEVSTJZSA-N 381.455 2.891 30 50 GFEA C[C@H](/C(O)=N/[C@H]1CCCN(c2ccccc2)C1=O)N1C(=O)C2(CCCC2)N=C1O 329356647 WHUXTYKUUBJZIT-ZBFHGGJFSA-N 398.463 2.596 30 50 GFEA CC(C)(C#N)c1ccc([C@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)cc1 95371938 LIYLMTKAUBJRCR-HXUWFJFHSA-N 378.476 2.826 30 50 GFEA Cc1nn(Cc2cn(C)nc2-c2ccc(C#N)cc2)c(C)c1[C@H]1COCCN1C 952894347 NKUZJFFOSCNFNW-HXUWFJFHSA-N 390.491 2.824 30 50 GFEA COc1cc(N2CCOC(C)(C)C2)ccc1N=C(O)[C@@H]1CCc2nn[nH]c2C1 328993996 VYYQUXDDECVRRW-CYBMUJFWSA-N 385.468 2.822 30 50 GFEA C[C@H](NC(=O)N1CCCn2nc(C#N)cc2C1)c1ccc2c(c1)OCCCO2 584897287 BGIGRNYDCSRWHZ-AWEZNQCLSA-N 381.436 2.593 30 50 GFEA CC(=O)Nc1ccnn1C1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1 11878946 GCMUGCLBNXTARS-UHFFFAOYSA-N 386.521 2.863 30 50 GFEA Cc1cccc([C@@H](CC(=O)N2CC[C@@H](Nc3cccc(C#N)c3)C2)NC(N)=O)c1 1875268015 PPJYTUYFPIAOES-WOJBJXKFSA-N 391.475 2.679 30 50 GFEA C#CCCC1(CCC(=O)N2CCCN(C(=O)c3cc(Cl)c[nH]3)CC2)N=N1 2325899866 BHANYEZCYCMJQZ-UHFFFAOYSA-N 375.860 2.698 30 50 GFEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cnn(C)c2)C2=C(CCCC2=O)N1 5409173 FVBDNTJJHYFXDF-IBGZPJMESA-N 377.448 2.730 30 50 GFEA C=CCN1CC2(CCC1=O)CCN(CCC(=O)NCc1ccc(F)cc1)CC2 91644902 OTGNDFPFGBIESZ-UHFFFAOYSA-N 387.499 2.723 30 50 GFEA C=C(C)COc1ccc(C(=O)N2CCn3nc(C(=O)N4CCCC4)cc3C2)cc1 65532394 MNSKCWQKLWJCKC-UHFFFAOYSA-N 394.475 2.730 30 50 GFEA Cc1cc(NC(=O)C(=O)N(C)[C@H]2CC[C@@H](C(F)(F)F)CC2)nn1CCC#N 288885396 UYESEVBWYIZWTK-BETUJISGSA-N 385.390 2.623 30 50 GFEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)C(=O)NC1=S 1175789 VWGYTNSEJWKGOV-LDADJPATSA-N 395.484 2.915 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 4311189 ZRZZTGVXWBHFBJ-SFHVURJKSA-N 383.400 2.626 30 50 GFEA biogenic Cc1ncccc1O[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1 328633992 SZUYCJFXIPRJGE-CQSZACIVSA-N 377.853 2.757 30 50 GFEA N#CC1=c2/c(=C/c3ccsc3)c(N)c(C#N)n2C(=O)[C@@H](c2ccsc2)S1 5050402 YTMFXFLJYSUIMC-UPKKBRNCSA-N 394.506 2.654 30 50 GFEA C#CCCC1(CCNC(=O)c2sc3nc(COC)nc(OC)c3c2C)N=N1 2325891133 SFKCQTHZCFCJCL-UHFFFAOYSA-N 387.465 2.850 30 50 GFEA CC(C)c1nc(CN2CCOC3(CCN(Cc4c[nH]c(C#N)c4)CC3)C2)co1 826756126 XZUXEMVKHJDYLR-UHFFFAOYSA-N 383.496 2.865 30 50 GFEA C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2C)N=N1 2325891060 OFEGLYSHGVZQLU-UHFFFAOYSA-N 390.509 2.721 30 50 GFEA C=CCN(CC=C)S(=O)(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 22033087 VGGYPLWXLYKDTC-UHFFFAOYSA-N 382.441 2.850 30 50 GFEA C[C@@H](NC(=O)c1cc(C#N)c[nH]1)c1ccc(CNC(=O)c2cc(C#N)c[nH]2)cc1 184746734 RNEREDALWPKULA-CYBMUJFWSA-N 386.415 2.507 30 50 GFEA CC(=O)N(Cc1ccsc1)[C@H]1CC12CCN(C(=O)c1cc(C#N)c[nH]1)CC2 275574465 GKDBQYRLSGNYNC-SFHVURJKSA-N 382.489 2.991 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCc1ccncc1)C2 14731307 JXGKYWXOKDWMIS-LJQANCHMSA-N 393.535 2.780 30 50 GFEA Cc1cc2c(c(SC/C(N)=N/OC(=O)c3ccc(Cl)cc3)n1)C(=O)OC2 4698435 BDGGTPWIIPGOFO-UHFFFAOYSA-N 391.836 2.935 30 50 GFEA Cc1cccc(OCC(=O)NCC2CCN(Cc3c[nH]c(C#N)c3)CC2)c1C 826756012 CFSYKDJJSHFECP-UHFFFAOYSA-N 380.492 2.910 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1 19831281 MCPLPBZVPNWSGZ-LJQANCHMSA-N 380.444 2.835 30 50 GFEA N#Cc1cc(CC(=O)N2CCc3ccccc3[C@@H](O)C2)ccc1Br 2325790575 WCMZKOACNDJNJE-SFHVURJKSA-N 385.261 2.982 30 50 GFEA COc1cccc(C(=O)NC[C@@H]2CCCN(c3cccc(C#N)n3)C2)c1OC 95500320 CQUGTMGPGXFYTI-HNNXBMFYSA-N 380.448 2.617 30 50 GFEA CC(C)(C)OC(=O)N1CCC(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 201292540 YYPGKYXUAPSDSQ-UHFFFAOYSA-N 391.321 2.829 30 50 GFEA C[C@H](/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCO2 8683732 KKCQOKAFZPVXAL-JTQLQIEISA-N 379.463 2.522 30 50 GFEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 860917 DMYAIMOQCSZRNQ-UKRRQHHQSA-N 380.238 2.913 30 50 GFEA N#Cc1ccccc1C(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1 91950627 WGABDWQZSSECSU-UHFFFAOYSA-N 388.471 2.998 30 50 GFEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 1153639 APKNBHCALFKOCW-OAHLLOKOSA-N 392.327 2.761 30 50 GFEA Cn1cc([C@H]2[C@H](C/N=C(/O)c3ccn4cncc4c3)CC(=O)N2C(C)(C)C)cn1 328606663 SJBHVPSDLQDZFY-HNAYVOBHSA-N 394.479 2.761 30 50 GFEA C=CCN1CCN(Cc2ccc(-c3nc(-c4ccncc4)cc(=O)[nH]3)cc2)CC1 48501578 HEUGZROVYOQVBT-UHFFFAOYSA-N 387.487 2.803 30 50 GFEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)C2(N3CCCC3)CCCC2)cc1 1565514217 ZUXRASOGPIMMOC-PMACEKPBSA-N 383.492 2.619 30 50 GFEA C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC([C@H](O)c2ncc[nH]2)CC1 170607335 JFMQRVPARUXURJ-SJCJKPOMSA-N 387.871 2.707 30 50 GFEA C#CC(=O)Nc1cccc(-c2cc(NC(=O)c3cc4nccnc4s3)n[nH]2)c1 2325903882 YKZSIJSVXAPGPO-UHFFFAOYSA-N 388.412 2.905 30 50 GFEA C#CCCC1(CCC(=O)NCC2CCN(c3ncnc4[nH]ccc34)CC2)N=N1 2325891765 HXEVBBRNBDEOGO-UHFFFAOYSA-N 379.468 2.646 30 50 GFEA CN1C(=O)C[C@H](C(=O)Nc2nc3c(C#N)cccc3n2C)[C@H]1c1ccc(F)cc1 2325729506 SWCNRLVNEWJOHZ-HNAYVOBHSA-N 391.406 2.742 30 50 GFEA Cc1ncccc1O[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C1 328625205 KLHFGBGCKUAFOC-OAHLLOKOSA-N 377.853 2.757 30 50 GFEA C[C@H]1CN(C(O)=Nc2nc3c(s2)CCCC3)CC[C@@H]1N1CCN(C)CC1 328922093 MIPQUXIMYXDYKI-HOCLYGCPSA-N 377.558 2.525 30 50 GFEA C=CCn1c(SCc2ccc(C(=O)N(C)C)o2)nnc1C1CCNCC1 426722421 JVBLAWLHUTZHBF-UHFFFAOYSA-N 375.498 2.518 30 50 GFEA COc1cc(/C=N/n2c(S)nnc2COc2ccccc2)ccc1OC(C)=O 5830025 GYKSCWHLLSOHDX-RGVLZGJSSA-N 398.444 2.962 30 50 GFEA CC(C)(C)c1nc(O)c2c(n1)C1(CC2)CCN(C(=O)c2ccc(C#N)nc2)CC1 1857709995 CGJMSPVQLXVWPO-UHFFFAOYSA-N 391.475 2.867 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cn3cccnc3n2)C1 1857739394 RCXNPFIUBJRDNL-INIZCTEOSA-N 391.431 2.541 30 50 GFEA CC(=O)Nc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 4794230 NLXKHPIPEVTNCK-UHFFFAOYSA-N 391.427 2.680 30 50 GFEA Cn1cc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cc1C#N 95391692 MJXADJRFDCVVFJ-WWPVKYPJSA-N 390.487 2.688 30 50 GFEA CC/N=C(/O)N1CCC(N(CC(=O)O)Cc2cccc(OC(C)C)c2)CC1 328602703 CHFWJQQNCDDMSG-UHFFFAOYSA-N 377.485 2.759 30 50 GFEA N#CC1(c2ccc(C(=O)N[C@H]3C[C@@H](Cn4cc(Cl)cn4)C[C@@H]3O)cc2)CC1 1857531348 LYJAQHMTLUWBTG-BVGQSLNGSA-N 384.867 2.661 30 50 GFEA C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 25725909 PXYAFNGUEZPJBI-OAUGPMCWSA-N 394.508 2.549 30 50 GFEA Cc1ccc(S(=O)(=O)N/N=C(/C(=O)N2CCCCC2)c2ccccc2)cc1 38231402 URVHPGKXPLVVRC-XUTLUUPISA-N 385.489 2.690 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)NCCc2csc(-c3cccnc3)n2)o1 1506416165 JLVRPKHNOHWUGS-UHFFFAOYSA-N 381.457 2.893 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N(C)Cc1ccon1)C2 14540623 OHDMJVAUKWOHIY-KRWDZBQOSA-N 383.496 2.673 30 50 GFEA Cc1ccc(-c2cc(C(=O)N[C@H]3CNC[C@H]3C#N)c3cnn(C(C)C)c3n2)cc1 844194433 HOGFKVMKKVMRNK-UZLBHIALSA-N 388.475 2.829 30 50 GFEA C#CCN(C(=O)c1ccc(=O)n(-c2ccc(C)c(Cl)c2)n1)c1nccs1 225439106 CZQWBNINRAJKJL-UHFFFAOYSA-N 384.848 2.931 30 50 GFEA COc1cc(/C=N\Nc2nnc3c(n2)[nH]c2c(C)cccc23)cc(OC)c1O 32608641 SZLBVACQNXYPQT-UKWGHVSLSA-N 378.392 2.983 30 50 GFEA CC(C)(C#N)CCCOC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 170615756 DRWNNJFXFWGMGT-INIZCTEOSA-N 394.493 2.631 30 50 GFEA CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccccc2Br)S1 5562501 YKFFICZXFLFEAT-NSHDSACASA-N 383.271 2.761 30 50 GFEA N#Cc1ccc(Cl)c(C(=O)N[C@H]2C[C@H](Cn3cc(Cl)cn3)C[C@@H]2O)c1 1857531247 VWJGVUXTJUCTAI-UVBJJODRSA-N 379.247 2.631 30 50 GFEA CC#CC(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55281792 RWDIYWUSHAUKTI-SFHVURJKSA-N 379.426 2.842 30 50 GFEA CC(=O)O[C@@H]1Cc2cc(Br)cc(B3OC(C)(C)C(C)(C)O3)c2C1 216705625 DSYIGRDTTOEDCA-CYBMUJFWSA-N 381.075 2.779 30 50 GFEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccn1 20233147 JOIVUFKXHIAEBD-SFHVURJKSA-N 383.448 2.985 30 50 GFEA COc1ccc(F)cc1C(=O)[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 12715864 NPMLPUXENPPNSI-CYBMUJFWSA-N 389.423 2.908 30 50 GFEA COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 13570401 UFNJKDSMTQEBLS-SFHVURJKSA-N 384.432 2.818 30 50 GFEA N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 2840882 MCXRAJNQRVDBOY-JOCHJYFZSA-N 392.411 2.569 30 50 GFEA C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc1OC 16182857 HDQGCXAWBHJPCW-PDGQHHTCSA-N 376.412 2.785 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1ccc(F)cc1 20587357 JJQBEQCUZLYYNN-CJNGLKHVSA-N 386.445 2.644 30 50 GFEA C=CCOc1ccc(C(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)cc1OCC 55358812 KNLLCQCDBHSMIZ-IBGZPJMESA-N 388.508 2.569 30 50 GFEA COC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)c(Br)c1 328594073 NSYUFASBFIXLPK-UHFFFAOYSA-N 395.234 2.908 30 50 GFEA C=CCc1cc(C(=O)NC23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)ccc1OC 820505666 QHCKKWYRGSMCBC-MBWAJUJLSA-N 393.491 2.888 30 50 GFEA N#Cc1cccc(S(=O)(=O)NC[C@H]2CCCN(CCc3ccccc3)C2)c1 670468345 LDWCMOODRPYOPI-HXUWFJFHSA-N 383.517 2.791 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 4906488 UWLITWWGAYMWAE-IBGZPJMESA-N 380.444 2.977 30 50 GFEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1 20112819 LJBCVRCSCRWFNO-SFHVURJKSA-N 397.383 2.891 30 50 GFEA biogenic CC/N=C(\NCC)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 12411847 ALIZOEOELNHVFQ-LBPRGKRZSA-N 384.299 2.800 30 50 GFEA C/C(=C/C(=O)C(F)(F)C(F)F)NCCN/C(C)=C\C(=O)C(F)(F)C(F)F 2899327 XQSWIOCHXKZXSH-SFECMWDFSA-N 396.278 2.912 30 50 GFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)c(CO)c1 217871093 KOQIRSQPGBZKPD-INIZCTEOSA-N 396.395 2.726 30 50 GFEA biogenic COc1ccc(F)cc1C(=O)[C@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 12715868 NPMLPUXENPPNSI-ZDUSSCGKSA-N 389.423 2.908 30 50 GFEA C[C@@H](Sc1ccnc2cc(Cl)ccc12)C(=O)N[C@H]1CCCN(O)C1=O 848136874 SXCSHSXSHPNIQI-MFKMUULPSA-N 379.869 2.865 30 50 GFEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NCC(F)F)nc2c1=O 72463505 ZATGRURPDGEZLR-UHFFFAOYSA-N 392.793 2.997 30 50 GFEA O=C(CCc1ccc(F)cc1)N1CCCN(Cc2ccc(C#CCO)cc2)CC1 1772811779 YYLUTOODMSNKEI-UHFFFAOYSA-N 394.490 2.837 30 50 GFEA N#Cc1ccnc(N2CCC[C@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)c1 1857671607 KUDMGQIBKGXLCW-QFIPXVFZSA-N 384.443 2.995 30 50 GFEA C#CCCC1(CCNC(=O)[C@H](N2CCOCC2)C23CC4CC(CC(C4)C2)C3)N=N1 1875381818 INPHLSDHWCQJHT-QPCUBCJCSA-N 398.551 2.985 30 50 GFEA COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1)OC 5799970 GLJNYLYHOXVKEY-GOSISDBHSA-N 383.400 2.589 30 50 GFEA COCc1ccc(C(=O)NC[C@H]2CCn3ncc(/C(O)=N/C(C)C)c3C2)cc1 328602527 BYPQULFFDZKWAF-INIZCTEOSA-N 384.480 2.735 30 50 GFEA COc1ccc(CCN2CCC[C@H](CN(C)C(=O)c3cc(C#N)cn3C)C2)cc1 95521030 NOQQPAYJPHRPIU-LJQANCHMSA-N 394.519 2.932 30 50 GFEA O=C1N/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1 12843829 LELTVBDGYLCUNU-BFERYNQYSA-N 399.388 2.667 30 50 GFEA N#Cc1ccc(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)cn1 1857737882 HTZVXAKNADYCBD-SFTDATJTSA-N 376.460 2.631 30 50 GFEA Cc1ccc(N2CCC[C@H](/N=C(/O)N3CCC[C@H](N4CCCC4)CC3)C2)nn1 329420676 HIRCXIJJYYMHIM-OALUTQOASA-N 386.544 2.618 30 50 GFEA C[C@@H](OC(=O)c1cncc(OCC(F)F)c1)C(=O)Nc1cccc(C#N)c1 170678403 GUYBNWAOLGAMRT-LLVKDONJSA-N 375.331 2.781 30 50 GFEA CCCNC(=O)c1c(/N=C/c2cc(Br)c(O)c(OC)c2)cnn1C 2799545 ZIGDKUUOHITABR-UFWORHAWSA-N 395.257 2.787 30 50 GFEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C 257345440 FAOZLTXFLGPHNG-GHAAFJGPSA-N 376.468 2.923 30 50 GFEA Cc1ncc2c(n1)[C@@]1(CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C1)CC2 1704300821 XAYLFVTWELNUQW-QFIPXVFZSA-N 379.460 2.621 30 50 GFEA Cn1nc(C(=O)N2CCC[C@H]3CN(c4ccc(C#N)nc4)CC[C@@H]32)cc1C1CC1 1775998128 SRNYJYAKWPONAL-JXFKEZNVSA-N 390.491 2.695 30 50 GFEA C#CCCC1(CCC(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)N=N1 2325892446 NSIZKBWMYZCMQG-UHFFFAOYSA-N 386.883 2.909 30 50 GFEA O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O 100179527 ZHUNRZLYKAYOQB-RPKHUMDUSA-N 375.222 2.686 30 50 GFEA Cc1c(CN2CCCn3nc([C@H](O)c4ccccc4)cc3C2)cc(C#N)n1C 221260314 KGTIUFRBHBGWPW-JOCHJYFZSA-N 375.476 2.889 30 50 GFEA Cc1ccc(S(=O)(=O)OCCO[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1 263623941 LZHGANPAYCORSP-OAHLLOKOSA-N 385.482 2.726 30 50 GFEA C=C(C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 11661129 PJFUWQOZNUGAFG-OAQYLSRUSA-N 393.487 2.862 30 50 GFEA CN1C(=O)CCO[C@H]2CN(CCC(C#N)(c3ccccc3)c3ccccc3)C[C@@H]21 1857707555 CFJPIFSPPCEQMV-VXKWHMMOSA-N 389.499 2.818 30 50 GFEA CC(=O)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Br)cc1 860916 DMYAIMOQCSZRNQ-HIFRSBDPSA-N 380.238 2.913 30 50 GFEA CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)[C@@H]1c1ccc(Br)cc1 1236839 MDYOKEIWJILVGL-CQSZACIVSA-N 382.210 2.598 30 50 GFEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2OCC(=O)O)c1 6007360 KFSHZIDMMUCWOX-VXLYETTFSA-N 384.417 2.962 30 50 GFEA CC(=O)/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S1 12445279 VDIZSQZOSXIMFI-IDUWFGFVSA-N 383.429 2.929 30 50 GFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccs1 20028929 OCLCMGPKNRRGGC-IXBGWNDUSA-N 389.473 2.924 30 50 GFEA COc1ccc(-c2csc(C3=C(N)N(CC4CCOCC4)CC3=O)n2)cc1 218302711 ZDCGIEUIFVBFDD-UHFFFAOYSA-N 385.489 2.757 30 50 GFEA O=C(C#CC1CCC1)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875298030 MLJKYZHIARQRRA-INIZCTEOSA-N 386.459 2.898 30 50 GFEA C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccncc1 6741032 WWMXTXMUGVEVQJ-UHFFFAOYSA-N 382.474 2.888 30 50 GFEA COC(=O)[C@H](NC(=O)c1cc(C)n(-c2cccc(C#N)c2)n1)c1ccsc1 470131613 HCTJSWUFRBCSTA-QGZVFWFLSA-N 380.429 2.758 30 50 GFEA C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O 44830961 ZRZNJUXESFHSIO-BLMYEHCVSA-N 378.509 2.885 30 50 GFEA Cc1c(B2OC(C)(C)C(C)(C)O2)c2cccnc2n1S(=O)(=O)c1ccccc1 169811021 XRBIXDGVQKMCJG-UHFFFAOYSA-N 398.293 2.881 30 50 GFEA C[C@H]1C(=O)Nc2cc(C(=O)N3CC[C@@H](Nc4cccc(C#N)c4)C3)ccc2N1C 2325757498 NATZTQIHOPFIBF-KBXCAEBGSA-N 389.459 2.662 30 50 GFEA C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC 2946857 KKBAKRJMBPLOJS-SFQUDFHCSA-N 390.395 2.682 30 50 GFEA C=C(C)Cn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 850234 XHVABIFKYUHWBB-FJSJCOPRSA-N 378.436 2.501 30 50 GFEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC1=S 5061529 UEMCCFOCBOPWRE-UVTDQMKNSA-N 383.385 2.668 30 50 GFEA N#Cc1ccc(N2CCC[C@H]2C(=O)OCCCOc2cncc(Cl)n2)cc1 2325726494 INWTUHAILMXPOK-INIZCTEOSA-N 386.839 2.983 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(NC(=O)[C@@H](C)n3cncn3)cc2)N=N1 2325894712 JVHRGDHRMGVRQN-CQSZACIVSA-N 379.424 2.772 30 50 GFEA Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(CC#N)cc1 1430651 OUBSXBULOUEFLY-UHFFFAOYSA-N 378.186 2.567 30 50 GFEA C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(c3ccc(N4CCCC4)cc3)C2)N=N1 2325900910 NJPLKXNVKORTMO-KRWDZBQOSA-N 393.491 2.722 30 50 GFEA CC(C)(C#N)CCCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 170615759 DRWNNJFXFWGMGT-MRXNPFEDSA-N 394.493 2.631 30 50 GFEA Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCC(C)CC3)c2c1C#N 2193900 KFHVOZHVWAANSU-QGZVFWFLSA-N 378.476 2.527 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 2800952 FGWXVRDNOVAHEP-LJQANCHMSA-N 399.443 2.631 30 50 GFEA COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 2462958 DBCGGVYQVMVOFE-HNNXBMFYSA-N 377.824 2.821 30 50 GFEA N#Cc1ccc(N2CC[C@H](C(=O)N[C@@H]3[C@H]4CCO[C@H]4C34CCCC4)C2)c(F)c1 332806564 KXHUWQFGOMNKPJ-LNKGRISISA-N 383.467 2.988 30 50 GFEA C=C(C)CN(CC)[C@H]1CCc2c(sc3ncn(Cc4cnn(C)c4)c(=O)c23)C1 12470067 UXCQYBXBPYQPCV-INIZCTEOSA-N 397.548 2.995 30 50 GFEA CN(c1ccc(Cl)nn1)S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 225397296 YMQIRFQBIVCIGU-UHFFFAOYSA-N 376.747 2.846 30 50 GFEA N#Cc1ccc(O[C@H]2CCN(C(=O)Nc3cc4c(cc3F)CCC(=O)N4)C2)nc1 366612037 PUNOGAZSBMNEIU-AWEZNQCLSA-N 395.394 2.662 30 50 GFEA N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1 91269607 ROMLTPLFFVXMMH-IBGZPJMESA-N 381.476 2.582 30 50 GFEA COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)c2ccc(C#N)nc2)C3)cc1 95385083 FHBOGBYWGNBBDD-FXAWDEMLSA-N 376.460 2.698 30 50 GFEA CCOC(=O)[C@H]1Cc2cc(Br)cc(B3OC(C)(C)C(C)(C)O3)c2O1 1772572633 DGBVQYORIWLEOE-CYBMUJFWSA-N 397.074 2.615 30 50 GFEA COc1ccc(CN2CCN(c3nc(C)ccc3C#N)C[C@@H]2CCO)cc1C 106954938 LDKJRCPRXAUJRI-FQEVSTJZSA-N 380.492 2.652 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(CC(C)(C)C)[C@@H](CCO)C2)s1 20998131 RBKVGBLUZIJCPA-KRWDZBQOSA-N 378.582 2.785 30 50 GFEA CC1(C)CC(=O)C(=CNCC2CCN(C(=O)Cc3ccccc3)CC2)C(=O)C1 100424662 JYGSLEYLMBQBJO-UHFFFAOYSA-N 382.504 2.899 30 50 GFEA C=CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21 100588750 DCINNHXNUUXKKP-UHFFFAOYSA-N 378.384 2.552 30 50 GFEA COc1ccc(C(=O)ON=C(C(N)=O)P(=O)(OC(C)C)OC(C)C)cc1 252677904 ATGSAVLNDSTWSU-UHFFFAOYSA-N 386.341 2.694 30 50 GFEA Cc1nn(C)c(C)c1[C@H]1[C@H](CNc2snc(Cl)c2C#N)CC(=O)N1C 328608704 BAKCTUGREDXIIK-IINYFYTJSA-N 378.889 2.650 30 50 GFEA C=CCSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1CC=C 3125255 TXPVVWMGPNAERL-UHFFFAOYSA-N 384.914 2.874 30 50 GFEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(Cl)c1O 253369962 KNXNPAMPTIIXOG-YNWDXHNHSA-N 386.835 2.831 30 50 GFEA COc1cc([C@@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)ccc1O 1848444179 SGCIBEDLMCYFDH-CPLUKWAASA-N 378.388 2.910 30 50 GFEA COc1ccc(CN2C[C@@H]3CC[C@H](C2)CN3C(=O)c2ccc(C#N)nc2)cc1 247872641 FHBOGBYWGNBBDD-XLIONFOSSA-N 376.460 2.698 30 50 GFEA Cc1cc(C(=O)N[C@H]2CN(C)C3(CCOCC3)C2)c(C)n1-c1ccc(C#N)cc1 1875298437 AFLNGWCETBOQJC-LJQANCHMSA-N 392.503 2.949 30 50 GFEA C=CCn1cc(CN2CCC[C@H](CNC(=O)Cc3c(C)noc3C)C2)c(C)n1 820505774 AABHNBAIIREJSO-GOSISDBHSA-N 385.512 2.553 30 50 GFEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H]1Cc3ccccc3CN1CC)CC2 91461386 CKPRPOGYWZPDHJ-NRFANRHFSA-N 395.547 2.850 30 50 GFEA Cc1nc(-c2cccc(C(=O)N3CCN(c4ccc(C#N)cc4)CC3)c2)n(C)n1 584885010 FZZJOMWIJIMRAM-UHFFFAOYSA-N 386.459 2.625 30 50 GFEA O=C(Cc1cs/c(=N\N=C2/C(=O)Nc3ccccc32)[nH]1)Nc1ccccc1 17221917 HWJFPWWYSFAXOO-UHFFFAOYSA-N 377.429 2.515 30 50 GFEA Cn1ncc(C#N)c1-c1ccc2c(c1)CN([C@H](CN)Cc1cccc(F)c1)C2=O 145135174 QXRHOURHCGFDIM-IBGZPJMESA-N 389.434 2.624 30 50 GFEA in-vitro C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1O 1157295 OMMDRMQCKBXGQQ-NTEUORMPSA-N 377.418 2.729 30 50 GFEA C=CCN(Cc1nc(-c2ccc(F)c(OC)c2)oc1C)[C@H]1CCS(=O)(=O)C1 19782259 VLPRMYFFKNFATP-HNNXBMFYSA-N 394.468 2.973 30 50 GFEA OCC1CCN([C@@H]2CCCN(Cc3ccc(C#Cc4cncnc4)cc3)C2)CC1 19838511 BJJRDXTUDLQIMQ-XMMPIXPASA-N 390.531 2.545 30 50 GFEA COCc1cc(CN2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)ccc1OC 82146630 XJHIXVIGHWYOKW-INIZCTEOSA-N 379.460 2.951 30 50 GFEA N#Cc1cccc(CNC(=O)CN2CCOC[C@@H]2c2nc3ccccc3s2)c1 374295678 VLNGWPTXWCLTSB-GOSISDBHSA-N 392.484 2.858 30 50 GFEA COc1ccc2c(c1)OC[C@H](CNC(=O)c1cccc(C#CC(C)(C)O)c1)C2 1506405877 XLZHWZIWSQCRLZ-KRWDZBQOSA-N 379.456 2.799 30 50 GFEA C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4ccccc4o3)cc21 32593369 VDTKTGMQCLWOGQ-UHFFFAOYSA-N 376.368 2.957 30 50 GFEA CC(C)(O)C#C[C@@H](c1ccccc1-c1ccccc1)N1CCN(CCO)CC1 96137949 CONUCAOFTWTMAW-QHCPKHFHSA-N 378.516 2.779 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1ccccc1 5593765 BREFTWZJXHHXMI-IBGZPJMESA-N 388.427 2.947 30 50 GFEA C#CCCC1(CCNC(=O)C[C@H]2Cn3nc(-c4ccccc4)cc3NC2=O)N=N1 2325893603 IQLAFEZUSFXHHP-INIZCTEOSA-N 390.447 2.590 30 50 GFEA CSCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@H]1Cc1ccccc1 82137554 YARYMPJJUQPNMP-GOSISDBHSA-N 379.485 2.708 30 50 GFEA Cc1nccn1Cc1nnc(C2CCN(Cc3ccc(C#N)cc3)CC2)n1C 96150525 RUZURVAXUBQYQA-UHFFFAOYSA-N 375.480 2.620 30 50 GFEA C=CCn1ncc2c(O)nc(=Nc3ccc4c(c3)CN(CC(F)(F)F)C4)[nH]c21 2325765870 KMRYWWVXXZHTPT-UHFFFAOYSA-N 390.369 2.761 30 50 GFEA N#Cc1ccc(NC(=O)CCCN2CCN(C(=O)c3ccccc3)CC2)cc1 244652030 GYODHCVKOABDGZ-UHFFFAOYSA-N 376.460 2.735 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCN(Cc3cccc(O)c3)C2)o1 670436546 MWUBUYWHVRVKDA-QGZVFWFLSA-N 382.460 2.502 30 50 GFEA N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1 1772768845 SJVGFKBLUYAEOK-SFHVURJKSA-N 396.401 2.802 30 50 GFEA Cc1ccc([C@]23C[C@H]2CN(C[C@H](O)COc2ccc(OCC#N)cc2)C3)cc1 2325805966 JEIIAQQZIAFLOQ-SXWKCWPCSA-N 378.472 2.911 30 50 GFEA C#CCCC1(CCC(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)N=N1 2325892565 RSJWCXCDEDIXLR-UHFFFAOYSA-N 377.448 2.808 30 50 GFEA Cc1cc(OCC(=O)O/N=C(\N)c2ccncc2)c(C)cc1Br 4831964 SJNZSDRADSAPFU-UHFFFAOYSA-N 378.226 2.703 30 50 GFEA CCOC(=O)CNc1ncc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)cn1 67774653 AWNHVRONNJAWTI-UHFFFAOYSA-N 378.392 2.536 30 50 GFEA C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(CCCc2ccccc2)C1 12582967 RLPNXCACELPNGZ-FQEVSTJZSA-N 384.520 2.857 30 50 GFEA CN1C(=O)C[C@@H](C/N=C(/O)c2cccnc2)[C@@H]1c1cnn(Cc2ccccc2)c1 328603860 HHDOOQIMXXBIIM-GHTZIAJQSA-N 389.459 2.851 30 50 GFEA N#Cc1ccc(F)c(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1 891447784 XJYGLWNBTYFCIQ-UHFFFAOYSA-N 387.436 2.737 30 50 GFEA N#Cc1ccccc1CN1CCC(N2CCC[C@H](C(=O)N3CCCC3)C2)CC1 71440011 GJLIZEKFOXOIFU-NRFANRHFSA-N 380.536 2.857 30 50 GFEA C=Cc1cccc(-c2c(C#N)c(N)nc3c2CN(C(=O)c2cnccn2)CC3)c1 72162974 IFIRBMOOWPLZAM-UHFFFAOYSA-N 382.427 2.834 30 50 GFEA C[C@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@@H]2CC[C@]3(O)C(=O)CF)[C@]2(C)C=CC(=O)C=C12 257358581 VEYPPXXPHUXOLG-XBPWWSPHSA-N 376.468 2.781 30 50 GFEA C[C@@H](CN1CCc2ccccc2C1)NC(=O)c1cccc(C#CC(C)(C)O)c1 821816235 JDFPPJCUTPDFDC-SFHVURJKSA-N 376.500 2.986 30 50 GFEA C#Cc1ccc(C(=O)Nc2ccn([C@H]3CCN(C(=O)OC(C)(C)C)C3)n2)nc1 791085620 HTSWNHLIVDVFKI-HNNXBMFYSA-N 381.436 2.694 30 50 GFEA C#CCOc1ccccc1[C@@H]1CC(=O)Nc2cc(N3CCCC3)c(C(N)=O)cc21 65453836 XTZUSURTHZBHPT-INIZCTEOSA-N 389.455 2.872 30 50 GFEA C=CCN(C(=O)C[C@@H]1COc2ccc(C(=O)N(C)C)cc2N1C)C1CCCC1 71750729 JIMLZCBPWHESCS-GOSISDBHSA-N 385.508 2.933 30 50 GFEA N#Cc1ccccc1S(=O)(=O)N1CCCC[C@H]1c1nnc([C@H]2CCCO2)o1 286312414 PQGOODCCISQONU-LSDHHAIUSA-N 388.449 2.709 30 50 GFEA Cc1cc(C)c(C#N)c(-c2cccc(C(=O)NCCCN3CCCC3=O)c2)n1 426634153 IKSRUPUOQBLJFT-UHFFFAOYSA-N 376.460 2.979 30 50 GFEA CN(C[C@H]1Cc2ccccc2CN1C)C(=O)c1ccc(C#CC(C)(C)O)cc1 1506427608 LLJBAJYHAXJVKR-JOCHJYFZSA-N 376.500 2.938 30 50 GFEA C=C(C)CCN1C(=O)[C@H](CC(=O)NCCCO)S/C1=N/c1ccc(C)cc1 1875265893 REFZVRHOWXEARR-XGIGFIBQSA-N 389.521 2.781 30 50 GFEA C=CC(=O)N1CCC(C(=O)N[C@@](C)(c2ccc(C#N)cc2)C(F)(F)F)CC1 1875382429 AOLIXJVEYVUARS-SFHVURJKSA-N 379.382 2.877 30 50 GFEA N#Cc1cccc(S(=O)(=O)N2CCCc3nc(Br)ccc32)c1F 2325827729 OQRMFUMCIGWMQV-UHFFFAOYSA-N 396.241 2.996 30 50 GFEA C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl 55211853 BMRSBZCIOOURIK-QGZVFWFLSA-N 381.879 2.594 30 50 GFEA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)nc3)cc2)C1 115002737 XURBSVYELKWJHF-GASCZTMLSA-N 398.488 2.872 30 50 GFEA CCCCOc1ccc(NC(=S)N(CCC#N)N2CCN(C)CC2)cc1 71767063 NGLNFZBTMMESSE-UHFFFAOYSA-N 375.542 2.940 30 50 GFEA CC1(C)CN(S(=O)(=O)CC2(C#N)CC2)[C@@H]1c1nccn1Cc1ccccc1 952894816 QYLXMVTVBVEKSL-QGZVFWFLSA-N 384.505 2.948 30 50 GFEA CN(CCN(C)/N=C/c1cccc([N+](=O)[O-])c1)/N=C/c1cccc([N+](=O)[O-])c1 2898120 KMGCJVDNQAELMB-IWGRKNQJSA-N 384.396 2.735 30 50 GFEA C=CCNS(=O)(=O)c1cccc(/C(O)=N/CCc2ccc3n[nH]cc3c2)c1 328591979 KDDDEXHHGSZLRL-UHFFFAOYSA-N 384.461 2.575 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCC(N3CCC[C@@H](C(=O)NC4CC4)C3)CC2)n1 71750956 KPNJPYDSTVADEZ-QGZVFWFLSA-N 381.524 2.530 30 50 GFEA Cc1ocnc1/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1 328605460 NUJSOJMFBDVIRD-OXJNMPFZSA-N 393.447 2.752 30 50 GFEA C=CCOc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)c1 14957793 XZRJYBJWQRJRIU-IBGZPJMESA-N 399.535 2.658 30 50 GFEA C#CCCC1(CCNC(=O)Cc2csc(NC(=O)c3ccoc3C)n2)N=N1 2325893721 WKUSCUXMYLIIGG-UHFFFAOYSA-N 385.449 2.921 30 50 GFEA CC[C@H]1CCc2c(sc(NC(=O)CN3CCC4(CC3)OCCO4)c2C#N)C1 6726187 VFMNGODKPYBFBJ-AWEZNQCLSA-N 389.521 2.912 30 50 GFEA N#CC1=c2/c(=C/c3ccsc3)c(N)c(C#N)n2C(=O)[C@H](c2ccsc2)S1 5050403 YTMFXFLJYSUIMC-QJXUFPCYSA-N 394.506 2.654 30 50 GFEA Cc1csc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)n1 13119381 NEXLANTULAIRDK-UHFFFAOYSA-N 378.460 2.663 30 50 GFEA Cc1noc(COc2ccc(C(=O)N[C@H]3CCc4cc(C#N)ccc43)cn2)n1 861383831 PHQXJZZCGICJOI-KRWDZBQOSA-N 375.388 2.641 30 50 GFEA N#C[C@@H]1CC[C@H](CC(=O)N2CC[C@@H](c3cn(-c4ccc5nc[nH]c5c4)nn3)C2)C1 1875358889 MSZWPGUOLSVBES-ARFHVFGLSA-N 389.463 2.789 30 50 GFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC 626522 YCLBZKVAXUUQMT-KRWDZBQOSA-N 387.432 2.853 30 50 GFEA C=C(C)CN(CC)[C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 14748319 KISCTZYPCBWGSC-SFHVURJKSA-N 388.556 2.767 30 50 GFEA CC(C)N(CCCNC(=O)c1nc[nH]c2nccc1-2)C(=O)C[C@H]1CC[C@@H](C#N)C1 1875352689 ACKTUWLPPJBDDM-JKSUJKDBSA-N 396.495 2.596 30 50 GFEA CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101401218 SWKVXATYIDRWNL-ARXFZMKXSA-N 379.290 2.615 30 50 GFEA N#Cc1ccc([C@@H](O)Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1 127332703 CJOQFTARAWSADY-IBGZPJMESA-N 389.411 2.677 30 50 GFEA N#Cc1cc(CNS(=O)(=O)[C@H]2C[C@H]2c2ccccc2Br)ccn1 1875362378 CAGSWPWDOXRJHT-HOCLYGCPSA-N 392.278 2.691 30 50 GFEA CCOc1ccc(Cl)cc1CCNC(=O)CNC(=O)c1ccc(C#N)cc1 158085895 FNEGNICEMJPBDZ-UHFFFAOYSA-N 385.851 2.699 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N(C)Cc1cc(C)no1)C2 14533449 MUJYYWNZAVTRGB-QGZVFWFLSA-N 397.523 2.981 30 50 GFEA CC(C)=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2Br)S1 5562509 YKFFICZXFLFEAT-LLVKDONJSA-N 383.271 2.761 30 50 GFEA C[C@@H](C(=O)N(C)CCC#N)N1CCO[C@H](c2ccc(Br)cc2)C1 122098290 RPWIWCKAKLRISB-BBRMVZONSA-N 380.286 2.583 30 50 GFEA C=C[C@@](C)(O)CC(=O)N1CCC2(C1)CN(C(=O)[C@@H](C)c1ccc(Cl)cc1)C2 1775991649 LVWCCXQWONKNNZ-MGPUTAFESA-N 390.911 2.832 30 50 GFEA COCCCn1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1nncn1-c1ccccc1 328607704 WQPOZHLRJLJEGQ-WMZOPIPTSA-N 396.451 2.866 30 50 GFEA CC1(C)Cc2c(C#N)c(SCC(=O)O)nc(N3CCOCC3)c2CS1 195750417 HAPUODIFLHGIQO-UHFFFAOYSA-N 379.507 2.534 30 50 GFEA Cc1ccn2ncc(C(=O)N3C[C@H](C)[C@H](Nc4snc(C)c4C#N)C3)c2c1 1875333912 PQTHAYWUAKXBNX-BLLLJJGKSA-N 380.477 2.852 30 50 GFEA C#CCCC1(CCC(=O)Nc2cccc3c(C(=O)OC)nn(COC)c23)N=N1 2325894976 DSKXLSHMJKHNAB-UHFFFAOYSA-N 383.408 2.721 30 50 GFEA CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)ccc1O 9065429 ULILJBYFSIVMFC-QGZVFWFLSA-N 387.388 2.609 30 50 GFEA N#Cc1ccc(S(=O)(=O)NCc2nncn2C2CCCCC2)c(Cl)c1 826777020 OUYDIZPBISCAAW-UHFFFAOYSA-N 379.873 2.787 30 50 GFEA N#C[C@@]1(C(=O)Nc2cn(-c3ccccc3C(F)(F)F)nn2)CC12CCOCC2 1875276265 SASADWIALQSDLP-QGZVFWFLSA-N 391.353 2.935 30 50 GFEA C#CCCC1(CCNC(=O)CC23C[C@@H]4C[C@H](C2)CC(n2nnc(C)n2)(C4)C3)N=N1 1875381585 ACAQYYOHMFPNBE-FWYSVENZSA-N 395.511 2.749 30 50 GFEA C=CC(=O)Nc1cccc(C(=O)N2CCC[C@@](C#N)(NC(=O)OC(C)(C)C)C2)c1 1875302794 HOYBGXMCKGSMCU-NRFANRHFSA-N 398.463 2.834 30 50 GFEA C=CCOc1c(I)cc(CN[C@@H](CC)CO)cc1OC 2863718 ZQMQANHRMSCUAH-LBPRGKRZSA-N 391.249 2.725 30 50 GFEA C=CCOc1ccc(CN2CC[C@@]3(O)CCN(C(=O)N4CCCC4)C[C@H]3C2)cc1 95384614 LRNVFQQVEILSBK-NFBKMPQASA-N 399.535 2.726 30 50 GFEA CC1(C)C[C@H](S(C)(=O)=O)CN1C(=O)C1(c2ccc(F)c(C#N)c2)CCCC1 1875405831 PGCSHIXNQPUNJG-INIZCTEOSA-N 392.496 2.933 30 50 GFEA CC(NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O 100228199 LHNLJCIQPIXWIO-ZDUSSCGKSA-N 396.484 2.566 30 50 GFEA COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCO)cc1 100563461 NSIDLTZIMYDRKU-BESKYLIDSA-N 379.412 2.665 30 50 GFEA Cn1cc(N2CCC[C@@H](O/N=C/c3ccccc3Br)C2=O)cn1 170642549 RXUQSVBZGKOJLC-VTNJTDAWSA-N 377.242 2.729 30 50 GFEA CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 4813387 DJVPHIPYXHBCIB-INIZCTEOSA-N 382.328 2.782 30 50 GFEA CC(C)CNC(=O)[C@H](C#N)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 253396481 HTRIKXOPBWEQDN-GFCCVEGCSA-N 380.326 2.850 30 50 GFEA CC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2ccc(F)c(C#N)c2)c1 253424918 MKFMFFCLUIWOLZ-UHFFFAOYSA-N 380.784 2.672 30 50 GFEA OC1=N[C@@H](Cc2cn(C/C(O)=N/[C@H](c3ccccc3)C3CCC3)nn2)C(O)=N1 328609644 FLFOQYLIKJAPOM-DOTOQJQBSA-N 382.424 2.571 30 50 GFEA N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)cc1 91487075 MOJPIXPLEICVQF-UHFFFAOYSA-N 388.471 2.998 30 50 GFEA N#CC1(c2ccccc2)CC(Nc2cccc(N3CCS(=O)(=O)CC3)c2)C1 170603053 ICUOPAQACSXQKB-UHFFFAOYSA-N 381.501 2.957 30 50 GFEA COCCn1nnnc1Sc1cc(C#N)nc2ccc(Br)cc12 2325843486 GTLNBOQILAYNPM-UHFFFAOYSA-N 391.254 2.653 30 50 GFEA COc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 100648861 QIZKQRMLLUPJQO-SWLSCSKDSA-N 380.400 2.764 30 50 GFEA N#Cc1ccc(N2CCN(CCC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 77505056 PROFDNMBGPZJFL-UHFFFAOYSA-N 396.878 2.567 30 50 GFEA COc1ccccc1CCN1CCC(CN(C)C(=O)c2cc(C#N)cn2C)CC1 95522525 ALFYQDKOTREVBL-UHFFFAOYSA-N 394.519 2.932 30 50 GFEA COCCN1C[C@H]2CC[C@@H]1CN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 95386993 HXZCIOZROXPCFE-IEBWSBKVSA-N 382.504 2.762 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)NCc2ccccc2CN2CCCC2=O)c1 1506406318 ZRKPZRCTHLALFS-UHFFFAOYSA-N 390.483 2.861 30 50 GFEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1CCc1ccccc1 15064810 SKMHLKJZLFJDDQ-NRFANRHFSA-N 395.547 2.933 30 50 GFEA Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O 18283925 LCKSDRSHPZMNIW-AWEZNQCLSA-N 391.814 2.892 30 50 GFEA biogenic C[C@@H]1CN(C(=O)N2CC[C@@H](B3OC(C)(C)C(C)(C)O3)C2)CCN(C2CC2)C1 1776007534 KANOXNVXRUMTFI-JKSUJKDBSA-N 377.338 2.691 30 50 GFEA C=C(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 625441 XFGNISBVVNVJOP-UHFFFAOYSA-N 390.896 2.804 30 50 GFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 20028925 WIWVEAVQFAAUJS-WQFPPAFTSA-N 387.432 2.764 30 50 GFEA Cc1ncsc1CCC(=O)NC[C@@H]1CCCN(Cc2cc(C#N)n(C)c2C)C1 826772561 ZFQIIWZWMWRNHW-KRWDZBQOSA-N 399.564 2.931 30 50 GFEA N#CC1(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CCOCC1 1305277654 YUBUANXYQFWBMA-UHFFFAOYSA-N 380.326 2.806 30 50 GFEA O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(NC(=O)c2ccco2)cc1 1115927 PIPXWDNCKUMERE-UHFFFAOYSA-N 376.324 2.900 30 50 GFEA Cc1ccccc1C1(C/N=C(/O)NC[C@]2(N3CCOCC3)CCSC2)CC1 328684477 FBBHNNUQCCEGHW-OAQYLSRUSA-N 389.565 2.738 30 50 GFEA CC(=O)N1CCC[C@H](/C(O)=N/[C@H]2CCc3nnc(-c4ccc(F)cc4)n3C2)C1 329336915 MFCXHZWYBQAJCQ-RDJZCZTQSA-N 385.443 2.614 30 50 GFEA C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1cccc(-c2ncc[nH]2)c1 82092882 DRSZZZWWOQDPFM-OAHLLOKOSA-N 385.427 2.826 30 50 GFEA COC(=O)c1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1 4733678 NNRAMKZXVGREIB-UHFFFAOYSA-N 392.411 2.508 30 50 GFEA Cc1cccc([C@@H](CC(=O)N2CC[C@H](Nc3cccc(C#N)c3)C2)NC(N)=O)c1 1875268014 PPJYTUYFPIAOES-VQTJNVASSA-N 391.475 2.679 30 50 GFEA Cn1nccc1-c1ccccc1CN1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12 885808661 MUSJXXNCRUQOOK-GAJHUEQPSA-N 383.455 2.933 30 50 GFEA N#Cc1sccc1N1CCN(C(=O)[C@@H](N)Cc2coc3ccccc23)CC1 2325780166 LWYOAEVUGKUWCV-INIZCTEOSA-N 380.473 2.585 30 50 GFEA CCN1CCC[C@@H](CN(C)C/C(O)=N/[C@@](C)(C#N)C2CC2)[C@@H]1c1cnn(C)c1 328625619 DJBWMHHPEQSJQO-DQLDELGASA-N 386.544 2.774 30 50 GFEA CO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(C(=O)c1ccc(C#N)nc1)CC2 426383692 AKXNVUBZQXFPFO-LVCYWYKZSA-N 378.432 2.579 30 50 GFEA O/C(=N/C[C@@H]1CN(Cc2ccccc2)CCCO1)N1CCOCC2(CCC2)C1 330282936 VUEQVFSIFXRKGH-HXUWFJFHSA-N 387.524 2.694 30 50 GFEA Cc1ccc2[nH]cc(C#N)c(=NC3CCC(N4CCCS4(=O)=O)CC3)c2c1 366270044 WFPUQXYDYRSCBL-UHFFFAOYSA-N 384.505 2.595 30 50 GFEA CCN(CC)C(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)n(C)n1 20606065 HZWZMXNTLGZTBP-UHFFFAOYSA-N 385.493 2.966 30 50 GFEA CCN(CC)C[C@@H](O)COc1ccc(CN2CCC(C)(C#N)CC2)cc1OC 95505703 OZJFKJICRPGSRE-LJQANCHMSA-N 389.540 2.902 30 50 GFEA COCc1nc([C@@H]2COCCN2/C(O)=N/[C@@H](C2CCCC2)C(F)(F)F)no1 330171464 XMIXHQGFQFGLKG-AAEUAGOBSA-N 392.378 2.624 30 50 GFEA C=C[C@](C)(O)CC(=O)N1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 1875395568 FEEXPMWSUFPMOM-DIQZNMANSA-N 392.521 2.505 30 50 GFEA C#CCCC1(CCC(=O)N2CCN(C(=O)c3cnc(C4CC4)s3)CC2)N=N1 2325892836 IWFALZFHDZAUKV-UHFFFAOYSA-N 385.493 2.661 30 50 GFEA CCCCCCCCn1c(S[C@H](C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C 2315850 QOQKKJJFWNCIQU-CYBMUJFWSA-N 380.514 2.853 30 50 GFEA O=S1(=O)OC(c2ccc(O)c(O)c2)(c2ccc(O)c(O)c2)c2ccccc21 4416161 RRRCKIRSVQAAAS-UHFFFAOYSA-N 386.381 2.520 30 50 GFEA biogenic N#Cc1ccc(N2CCCn3nc(CCC(=O)NC4CCCC4)cc3C2)nc1 82108952 FVZOFUFCJSEKGY-UHFFFAOYSA-N 378.480 2.551 30 50 GFEA Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)c1cnc(C(C)(C)C)[nH]c1=O 82147288 VCPHFBPOZBSOOT-UHFFFAOYSA-N 377.448 2.701 30 50 GFEA N#Cc1ccc(C(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1 169772363 ZYGNLADAIMJVLI-UHFFFAOYSA-N 375.354 2.766 30 50 GFEA O=C(O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccncc2)cc1 1857800697 QBGLPADSPOZGAV-CLCOLTQESA-N 385.383 2.999 30 50 GFEA C#CCCC1(CCC(=O)N2CCO[C@@H]3CCN(Cc4ccccc4)C[C@H]32)N=N1 2325886746 HICUAZUKLXIJBK-WOJBJXKFSA-N 380.492 2.844 30 50 GFEA COCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1 4916863 CYDAIUARIRJVDY-NKWDDMGQSA-N 397.500 2.971 30 50 GFEA N#Cc1cc(NC(=O)C(=O)NC2[C@H]3CC[C@H]2Cc2ccccc2C3)ccc1F 377244277 TUXKFOBVSCPOGS-HOTGVXAUSA-N 377.419 2.946 30 50 GFEA COCCN1CC[C@@H](CNC(=O)c2ccc(-c3nc(C)cc(C)c3C#N)cc2)C1 426707292 XIEKKMBXAUGNAH-SFHVURJKSA-N 392.503 2.935 30 50 GFEA CCN(CC)C[C@H](O)COc1ccc(CN2CCC(C#N)CC2)cc1OC 95509002 RHSRELKOONWDDT-IBGZPJMESA-N 375.513 2.512 30 50 GFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC1CCCCC1)C2 14749221 AEGKJNCAEKDEMY-SFHVURJKSA-N 386.540 2.569 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(c2ncc(C#N)cc2Cl)CC1 328646560 SRSKZQYXBXSOOD-QGZVFWFLSA-N 384.871 2.804 30 50 GFEA Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H](Cc2nnc3ccccn23)C1 368763125 BVXRRBWJJIWFSW-KRWDZBQOSA-N 395.488 2.553 30 50 GFEA C#CCCC1(CCC(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)N=N1 2325886045 BZLDRGFZJXBVRF-UHFFFAOYSA-N 383.448 2.935 30 50 GFEA CC(C)Cn1c(CN2CCN(c3nccnc3C#N)CC2)nc2ccccc21 65508787 KFCSDQHQCMNXPV-UHFFFAOYSA-N 375.480 2.676 30 50 GFEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N(C)C(C)C)nc2c1=O 72430987 ZBVFOHCNLMWLPC-UHFFFAOYSA-N 380.448 2.838 30 50 GFEA C#CCCC1(CCC(=O)N(Cc2ccccc2)C[C@]2(O)CN3CCC2CC3)N=N1 2325892762 AZCDEIIUZVYWDJ-JOCHJYFZSA-N 394.519 2.828 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(CN3CCN(C(C)C)CC3)cn2)N=N1 2325900354 VAIUDYCYURRUEH-UHFFFAOYSA-N 382.512 2.902 30 50 GFEA C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccccc1 2868517 AFUZNDSQEKAGPV-UHFFFAOYSA-N 382.445 2.962 30 50 GFEA NC(N)=NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)cc1 6457541 XJEJKDAXHRTFNU-QXMHVHEDSA-N 394.456 2.610 30 50 GFEA C=CCN1CCN(c2nccc(-c3cnn(-c4cccc(OC)c4)c3)n2)CC1 55090955 RXKDZDJZAUTBTC-UHFFFAOYSA-N 376.464 2.646 30 50 GFEA Cc1cc(N(C)CCN(C(=O)C2(c3cc(C)no3)CC2)C(C)C)c(C#N)cn1 2325793645 BNNHCQQSQBLXTI-UHFFFAOYSA-N 381.480 2.963 30 50 GFEA COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OC(C)=O 6857134 PQDLYIIVZMOQCK-HNNXBMFYSA-N 397.225 2.600 30 50 GFEA C=C(Cl)COc1nc2cc(F)ccc2cc1CNCCN1CCOCC1 299795987 MSLKUMDTZKUIGA-UHFFFAOYSA-N 379.863 2.927 30 50 GFEA C#CCCC1(CCNC(=O)c2cn(-c3cccnc3)nc2C2CCOCC2)N=N1 1875381067 JEYNOGKDFSTITG-UHFFFAOYSA-N 392.463 2.857 30 50 GFEA CCS(=O)(=O)c1ccc2c(c1)NC(=CC(=O)c1cccc(OC)c1)C(=O)O2 2082931214 QPYLYXFLRXUCIV-UHFFFAOYSA-N 387.413 2.587 30 50 GFEA C=CCN(C(=O)CC(=O)Nc1cc(Cl)ccc1C)[C@]1(C)CCS(=O)(=O)C1 65396939 PELICQNSHAEILH-GOSISDBHSA-N 398.912 2.569 30 50 GFEA C[C@H]1CN(CCCNC(=O)c2cccc(-c3cccc(C#N)n3)c2)C[C@@H](C)O1 426700114 WQGNALDWDWKCCS-CALCHBBNSA-N 378.476 2.849 30 50 GFEA C[C@@H]1CCCN(c2nc(O)c3c(n2)NC(=O)[C@@H](C#N)[C@@H]3c2ccccc2F)C1 253531324 DJAKDCWKTIIYRX-ZLDLUXBVSA-N 381.411 2.781 30 50 GFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccccc1)C2 14732711 JRXQDWONZVMCTK-SFHVURJKSA-N 396.560 2.905 30 50 GFEA O=C(C[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O)Nc1ccccc1 4801933 GJUPWQRQQQTXGC-SKCQWOFPSA-N 397.416 2.545 30 50 GFEA N#C[C@H](NC(=O)C1CN(CC(F)(F)F)C1)c1cccc(Br)c1 170600728 OAHJGSKPYXZQAX-LBPRGKRZSA-N 376.176 2.624 30 50 GFEA CC1(C)C[C@@H](O)[C@@H](O)CN(C(=O)c2ccccc2Oc2ccccc2C#N)C1 2325791211 BARXDJSKKFTKAK-MSOLQXFVSA-N 380.444 2.944 30 50 GFEA CCOC(=O)[C@@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 4873130 FRNMTWXQMUDELL-BRWVUGGUSA-N 375.377 2.566 30 50 GFEA C#Cc1cccc(NC(=O)CNC(=O)[C@@H]2CCCO[C@H]2c2ccnn2C(C)C)c1 375239499 JPZYTTYKBKWATC-WIYYLYMNSA-N 394.475 2.668 30 50 GFEA COC1=CC(=O)C[C@H](C)[C@]12Oc1c(Cl)c(OC)c([N+](=O)[O-])c(OC)c1C2=O 71769621 ZWTQIDRBERUTBW-SKLCBMLGSA-N 397.767 2.719 30 50 GFEA C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12[C@@H](O)O[C@@H](OCC)[C@@H]1C(C)(C)CC[C@@H]2OC3=O 140932781 BYOLCBRZEMRXHS-QNAYRWNISA-N 390.476 2.587 30 50 GFEA biogenic C=CCn1cc(CN2C[C@H]3[C@@H](C2)OC(=O)N3CCc2ccc(F)cc2)c(C)n1 15071861 PRQJUFAUKLZVQB-VQTJNVASSA-N 384.455 2.764 30 50 GFEA C[C@H]1CN(C(=O)c2cc3cccnc3s2)CC[C@H]1Nc1cncc(C#N)n1 1875333641 FQFADMANYAKOSR-SWLSCSKDSA-N 378.461 2.921 30 50 GFEA FC(F)(F)COc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1 2495356 IZFXCTYTELBHDQ-UHFFFAOYSA-N 375.147 2.695 30 50 GFEA biogenic CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1OCC 253390232 LITUUQLAJMCTDO-VZFKOPCXSA-N 380.444 2.871 30 50 GFEA Cc1c(C#N)cccc1NC(=O)C1(S(=O)(=O)c2ccccc2)CCOCC1 377578255 CQRFXEBWLVNOSD-UHFFFAOYSA-N 384.457 2.828 30 50 GFEA N#Cc1csc(C(=O)N2CCN([C@H]3CCN(Cc4ccccc4)C3)CC2)c1 287213989 IMHUGHSJTMBBOR-IBGZPJMESA-N 380.517 2.652 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)NC[C@H]2CCN(Cc3ccccc3F)C2)o1 952985666 GKCDFAWHQSAMID-MRXNPFEDSA-N 384.451 2.793 30 50 GFEA C#CCCC1(CCC(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@H]2OCC)N=N1 2325892235 FQXIGMHZLGALJV-WOJBJXKFSA-N 382.508 2.995 30 50 GFEA C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1 23129334 GGIAVLSCYZBMGW-UHFFFAOYSA-N 385.533 2.931 30 50 GFEA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N=C(O)N1CCc2sccc2C1 329151494 SKHHRZORIUVYQE-CQSZACIVSA-N 394.522 2.525 30 50 GFEA N#Cc1cccc(N2CCCn3nc(CCC(=O)NC4CCCC4)cc3C2)n1 82139229 AIUNOYPRBFDOBX-UHFFFAOYSA-N 378.480 2.551 30 50 GFEA Cc1ccc2[nH]c3nc(N/N=C/c4cc5c(cc4[N+](=O)[O-])OCO5)nnc3c2c1 8434916 QOVYBLJVGUJZQP-FBCYGCLPSA-N 391.347 2.897 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@@]23CCCN(CCc2ccccc2)C3=O)cn1 2356149850 XGKMYMUEUOVERS-HSZRJFAPSA-N 388.471 2.793 30 50 GFEA C[C@@H]1CCCN(CCOc2ccccc2CN2CCn3nc(C#N)cc3C2)C1 826805706 UCEUBRCJNRJVJI-GOSISDBHSA-N 379.508 2.881 30 50 GFEA CCC#CCN1C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@]2(CCc2ccccc2)C1 1772709085 LXIORFGXJKISMT-ZJSXRUAMSA-N 390.531 2.840 30 50 GFEA C=CCC1(C(=O)OCC(=O)NCC(F)F)CCN(C(=O)OC(C)(C)C)CC1 1875294833 OMXUVUJESQSBFF-UHFFFAOYSA-N 390.427 2.504 30 50 GFEA C[C@@H](N=c1[nH]c2c(cc1C#N)C(=O)CCC2)C1CCN(CC(F)(F)F)CC1 1875287027 SCPWYXJBDDEGOI-GFCCVEGCSA-N 380.414 2.969 30 50 GFEA CC1(C)OB([C@]23CCN(C(=O)c4cncc(N5CCCC5)n4)C[C@@H]2C3)OC1(C)C 1776003263 YUKUUMBJWOIKCT-BTYIYWSLSA-N 398.316 2.775 30 50 GFEA CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC 96019798 YEHQNLUOIJXJJI-UHFFFAOYSA-N 382.530 2.912 30 50 GFEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1 18063120 XDORZHMSUPGPDO-IBGZPJMESA-N 380.444 2.835 30 50 GFEA C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC 2829464 BVORHUXXCOUDOF-JASJWYONSA-N 389.429 2.695 30 50 GFEA C[C@H]1CCN(C(=O)[C@@H]2CCCN2C(O)=Nc2ccc3c(c2)OCCO3)C[C@@H]1C 329058684 MWRLADODYBMVFU-ZOBUZTSGSA-N 387.480 2.972 30 50 GFEA CCn1nc(C(C)C)cc1C(=O)NCC1CCN(c2cccc(C#N)n2)CC1 1506398128 WELUTGBKMILEAJ-UHFFFAOYSA-N 380.496 2.939 30 50 GFEA COc1cc(B2OC(C)(C)C(C)(C)O2)c2[nH]c(B3OC(C)(C)C(C)(C)O3)cc2c1 169936338 OEKIATPCAQZJSA-UHFFFAOYSA-N 399.105 2.775 30 50 GFEA CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)c(Cl)c1 1049560 HACKAQUHCQDTHX-UHFFFAOYSA-N 395.843 2.950 30 50 GFEA Cc1ccc(NC(=O)C(=O)Nc2ccn(CCC#N)n2)c(OCC(F)(F)F)c1 225854568 NPLRCXQJKJZMNE-UHFFFAOYSA-N 395.341 2.624 30 50 GFEA N#Cc1ccc(CNC[C@]2(O)CCCN(CCCc3ccccc3)C2=O)cc1 67847385 GLRHMCDRYCWTOS-HSZRJFAPSA-N 377.488 2.634 30 50 GFEA C[C@H](C(O)=Nc1ccccc1)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 328605029 MAUDVOWJKVWPCG-AEFFLSMTSA-N 381.480 2.767 30 50 GFEA COC(=O)[C@H]1C[C@H]2CN(Cc3ccc(C#N)cc3)CC(=O)N2[C@H]1c1ccccc1 1857725802 NNZVRHKLDDVHKT-ONTIZHBOSA-N 389.455 2.505 30 50 GFEA C=CCN(c1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1)S(C)(=O)=O 640408 HMMBOTFELCVSRC-UHFFFAOYSA-N 390.461 2.908 30 50 GFEA CCOC(=O)COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1 4856905 GZTYDUZUILHSIO-OAQYLSRUSA-N 394.427 2.983 30 50 GFEA CCCCCCn1c(N/N=C(/C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 5285284 TXKOJROBPBNJSA-UCQKPKSFSA-N 382.468 2.840 30 50 GFEA CN(C)[C@H](CNC(=O)C(=O)Nc1cccc(CC#N)c1)c1ccccc1Cl 453581273 LIMHZCUTDXBLSM-GOSISDBHSA-N 384.867 2.764 30 50 GFEA CCn1nc2c(c1C(=O)N1CC(Oc3cccc(C#N)c3)C1)C[C@H](C)O[C@@H]2C 1875314314 RGNMWKTWBQHHQE-UONOGXRCSA-N 380.448 2.700 30 50 GFEA CCC(=O)/N=C1\NC(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 4167513 QRSKNWHIVFNZND-WCIBSUBMSA-N 383.223 2.674 30 50 GFEA Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)c(Cl)c1 225454708 DKXPVJWSSBXIAY-UHFFFAOYSA-N 387.852 2.961 30 50 GFEA C=C(C)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1 242263371 XYKILASGJXNAQU-JKSUJKDBSA-N 391.516 2.804 30 50 GFEA C[C@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)N1CC[C@](O)(C(F)(F)F)C1 170654269 KJOKXSOJTHMZGQ-OLZXVPHOSA-N 392.246 2.708 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCC[C@H](CNC(=O)c3cccnc3)C2)s1 12595271 VIJKBKVQADRIEP-QGZVFWFLSA-N 397.544 2.908 30 50 GFEA C=CCN1CCc2c(c(C(=O)NCc3nccs3)nn2Cc2ccccc2)C1 14540361 GLRBVTFLXUNHKQ-UHFFFAOYSA-N 393.516 2.862 30 50 GFEA COc1cccc(CN2CCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)CC2)c1 952972341 FAWFACOBDPTXCX-UHFFFAOYSA-N 392.499 2.776 30 50 GFEA Cc1ncc2c(n1)[C@]1(CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C1)CC2 1704300819 XAYLFVTWELNUQW-JOCHJYFZSA-N 379.460 2.621 30 50 GFEA COc1ccc(-c2cc[n+](CC(=O)c3ccccc3[N+](=O)[O-])cn2)cc1OC 5676226 CTCPKTVENOXFJQ-UHFFFAOYSA-N 380.380 2.844 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cc3ncccn3n2)C1 1857711686 CDELUGICBHTFIC-MRXNPFEDSA-N 391.431 2.541 30 50 GFEA C=C(C)[C@H](CC(=O)N[C@H](C)C1CCN(C(=O)c2[nH]c(C)nc2C)CC1)OCC 1775994754 ATSDAZOOGKMQOH-KDOFPFPSSA-N 390.528 2.755 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1OC 4986331 DVIXJTHKADVFQK-NSHDSACASA-N 378.812 2.988 30 50 GFEA CC[C@@H](C)Oc1c(CN2CCN(c3nccnc3C#N)CC2)cccc1OC 55401613 ZKDQAYLHIFBAME-MRXNPFEDSA-N 381.480 2.856 30 50 GFEA COc1cc(/C=C2/Oc3cc(OCC(=O)O)ccc3C2=O)c(OC)c(OC)c1 253402092 GAIWUVGTCJLGTK-FRKPEAEDSA-N 386.356 2.792 30 50 GFEA biogenic CN(C)c1nc(N/N=C/c2ccc(O)cc2O)nc(Nc2ccc(F)cc2)n1 5018331 ODMZOYHTYQRBPU-KEBDBYFISA-N 383.387 2.678 30 50 GFEA N/C(=N\OC(=O)COc1ccc(Cl)cc1Br)c1ccccn1 5042404 WFYYVDBMTPTRMS-UHFFFAOYSA-N 384.617 2.740 30 50 GFEA C=CCCC(=O)N1CCC(N2CCC[C@H](C(=O)NCc3ccccc3)C2)CC1 14967703 ZWNRAFJQMAQFFE-FQEVSTJZSA-N 383.536 2.972 30 50 GFEA N#Cc1c(F)cccc1S(=O)(=O)NC(=O)CCC(=O)c1ccc(Cl)cc1 159929775 ZKKNXUDMCQFFHM-UHFFFAOYSA-N 394.811 2.819 30 50 GFEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](N[C@@H](C)c3ccc(C#N)cc3)C2)c1C 1875397261 SLZXCKHFFPSACM-QFBILLFUSA-N 392.507 2.596 30 50 GFEA CC(=O)O[C@H]1Cc2cc(Br)cc(B3OC(C)(C)C(C)(C)O3)c2C1 216705668 DSYIGRDTTOEDCA-ZDUSSCGKSA-N 381.075 2.779 30 50 GFEA COc1ccccc1C/C(N)=N/OC(=O)COc1ccc(Br)cc1 5092727 GFAJUYRPCQLTKT-UHFFFAOYSA-N 393.237 2.895 30 50 GFEA C#CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC 2902272 XYSWVNNWECEYIU-ATVHPVEESA-N 394.452 2.978 30 50 GFEA CC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]21C 254010483 FAOZLTXFLGPHNG-GCOVYAQFSA-N 376.468 2.923 30 50 GFEA investigational Cc1cc(F)cc2c(N[C@H]3CCO[C@@]4(CCS(=O)(=O)C4)C3)c(C#N)cnc12 170591816 QTJCNECWMIVTSS-KXBFYZLASA-N 389.452 2.702 30 50 GFEA CCOC(=O)/C(C(N)=O)=C1/Nc2ccccc2N/C1=C\C(=O)c1ccc(C)cc1 104094274 HCMRDXMWIXAFIO-QLJNEMMGSA-N 391.427 2.902 30 50 GFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1 217655975 ZZJHGLUCZPHJDO-OAHLLOKOSA-N 380.352 2.923 30 50 GFEA biogenic N#Cc1ccccc1CN1C[C@@H]2[C@H](CNC(=O)c3ccoc3)[C@H]3CC[C@]2(C1)O3 1857717910 FIJCCQFRIRKALK-GPQLQYNLSA-N 377.444 2.561 30 50 GFEA Cn1cc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)cc1C(N)=O 328602744 CSIJCHCVJLPTPA-PKOBYXMFSA-N 393.447 2.735 30 50 GFEA COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncccn2)c1 8744074 DTSHOGNPRXMURF-MRXNPFEDSA-N 377.356 2.861 30 50 GFEA COc1c(I)cc(I)cc1C#N 307217509 CIUAETIYCHXSBK-UHFFFAOYSA-N 384.942 2.776 30 50 GFEA C#C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 843638617 LKFRDXAMWZFOBK-UYAOXDASSA-N 382.485 2.578 30 50 GFEA Cn1cc(C#N)cc1C(=O)N1CCC(C(=O)N(Cc2ccccc2)C2CC2)CC1 177444820 KXCRYRLUWXGYBW-UHFFFAOYSA-N 390.487 2.940 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCOC(C)C)C2 14740825 SRRKMPGXJPHOQZ-SFHVURJKSA-N 388.556 2.957 30 50 GFEA C#CCCC1(CCNC(=O)c2cnn3c2OC[C@@H](OCc2ccccc2)C3)N=N1 2325899959 GHWPTVOMNDSSQI-KRWDZBQOSA-N 393.447 2.556 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC(Cc3noc(C4CC4)n3)CC2)o1 299781902 RWNDKEHRAGNPQI-UHFFFAOYSA-N 383.448 2.757 30 50 GFEA COCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1ccc(-c3ccccc3C#N)o1)C2 247908119 XSFAQMUGFYXYNG-MSOLQXFVSA-N 379.460 2.887 30 50 GFEA N#Cc1ccc(N2CCC(C(=O)N3CCOC[C@@H]3c3ccc(F)cc3)CC2)nc1 1875265794 CZXAGWQRNMPLMT-HXUWFJFHSA-N 394.450 2.909 30 50 GFEA C=C(C)CNC(=O)c1coc(CN2CCN(C/C=C/c3ccccc3)CC2)n1 20166922 GADVKAVEJMVOHT-RMKNXTFCSA-N 380.492 2.812 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cn3cccnc3n2)C1 1857739395 RCXNPFIUBJRDNL-MRXNPFEDSA-N 391.431 2.541 30 50 GFEA CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(OCC(N)=O)c2)CC(=O)O3)C1=O 217652506 RCCLTRZMLSGDCU-HNNXBMFYSA-N 393.395 2.861 30 50 GFEA biogenic N/C(=N\OC(=O)COc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 5092944 UWFKNJPDQFDVCE-UHFFFAOYSA-N 394.181 2.600 30 50 GFEA C=C(Cl)Cn1c(=O)c(CN2CCOCC2)cc2cc(OC)c(OC)cc21 14951680 FVOVOGWHRAQLRA-UHFFFAOYSA-N 378.856 2.603 30 50 GFEA Cc1ccc2c(O)c(C(=O)N3CCCN(c4ccccc4C#N)CC3)cnc2n1 225511483 YENXWXURXJINGK-UHFFFAOYSA-N 387.443 2.868 30 50 GFEA Cc1c(C#N)c2ncnc(NCCCN3CCOCC3)c2n1-c1ccccc1 22130530 XPIGCYYEGMACEN-UHFFFAOYSA-N 376.464 2.735 30 50 GFEA Cc1c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)nnn1CC1CCCC1 329860651 PPQHUHXSEDPYQG-UHFFFAOYSA-N 396.470 2.750 30 50 GFEA COc1ccc(S(=O)(=O)N/N=C(/c2ccccc2)c2cccnc2)c(OC)c1 17081264 CFHQJDYAHWHECX-XDOYNYLZSA-N 397.456 2.830 30 50 GFEA Cc1nn(C)c(N[C@@H]2C[C@H](Cn3ccnc3-c3ccccc3)C[C@H]2O)c1C#N 1875398450 QPYDTLVZOFHSMD-KFKAGJAMSA-N 376.464 2.715 30 50 GFEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1 252428704 WENBHONYSBZUPR-GFRNIMCLSA-N 387.233 2.542 30 50 GFEA O=C(C[C@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccccc1F 5636887 NADLEXFDVQSSIA-AGZSBTIMSA-N 376.438 2.838 30 50 GFEA C=C(C)CN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 1066426 ZEHIERPRNLXUDX-JOCHJYFZSA-N 379.412 2.841 30 50 GFEA C=CCN(Cc1cccc(OC)c1)C(=O)CCc1c(C)nc2ncnn2c1C 55211754 YCMJDRLIBAKURW-UHFFFAOYSA-N 379.464 2.897 30 50 GFEA CCCCc1ccc(S(=O)(=O)N/N=C(\C)c2c(O)cc(C)oc2=O)cc1 17077372 COMUZBAJRZBEKF-CPNJWEJPSA-N 378.450 2.699 30 50 GFEA COCc1nc(-c2cccc(N/C=C3/C(=O)Oc4ccccc4C3=O)c2)n[nH]1 824485474 IGPSGOQCZFWQOK-XNTDXEJSSA-N 376.372 2.716 30 50 GFEA CC(C)[C@H](/N=C(/O)c1ccccc1F)C(=O)N1CCC[C@H](c2cc[nH]c(=N)n2)C1 328586827 ONKZFXZMUBNZTR-KSSFIOAISA-N 399.470 2.764 30 50 GFEA Cc1oc(N=C(O)CN2CCC[C@H](c3nn(C)cc3C(=N)O)C2)c(C#N)c1C 328602863 CZQAEDGRCNEUSK-ZDUSSCGKSA-N 384.440 2.853 30 50 GFEA CC[C@H](O)c1cc2n(n1)CCN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 223931699 GLWQLLGSPHOIAA-FQEVSTJZSA-N 379.460 2.876 30 50 GFEA COc1ccc(S(=O)(=O)N/N=C(\C)c2cc(Cl)ccc2O)c(OC)c1 17078623 CUYCIHPHYSFYRB-VCHYOVAHSA-N 384.841 2.765 30 50 GFEA C=CCC1(CC=C)CCCN1Cc1cnc(S(=O)(=O)CC)n1CCOC 12317546 FECWTXYIIOODJY-UHFFFAOYSA-N 381.542 2.810 30 50 GFEA C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1 4839760 BFNMERJQBZXVSK-UHFFFAOYSA-N 380.853 2.822 30 50 GFEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1 20271183 RZHJRNOWGVGJFC-UHFFFAOYSA-N 379.460 2.687 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 2800953 FGWXVRDNOVAHEP-IBGZPJMESA-N 399.443 2.631 30 50 GFEA CNC(=O)c1ccc([C@H]2CCCCN2C/C(O)=N/Cc2ccc(C#N)cc2)n1C 328636290 NZOUGJDXUITBHP-LJQANCHMSA-N 393.491 2.940 30 50 GFEA Cn1nc(C(=O)N2CCC[C@H]3CN(c4ccc(C#N)nc4)CC[C@H]32)cc1C1CC1 1775998129 SRNYJYAKWPONAL-OXJNMPFZSA-N 390.491 2.695 30 50 GFEA C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cccnc1 9304409 KYGWQQYXZNJOOH-UHFFFAOYSA-N 399.505 2.986 30 50 GFEA Cc1nc(N2CCOCC2)sc1C(=O)N1CCC(C#N)(c2ccccc2)CC1 1857727341 OVCWYXVLDAFVCY-UHFFFAOYSA-N 396.516 2.986 30 50 GFEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2ccc(OC(C)C)nc2)cn1 328626976 MHZGSCSNDVKSHV-PKOBYXMFSA-N 388.468 2.946 30 50 GFEA CN(C)[C@H]1CCc2cc(Br)ccc2N(C(=O)CSCC#N)C1 857881851 CMDUMBDGEKYHJA-AWEZNQCLSA-N 382.327 2.915 30 50 GFEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@]12CCCN(C1CC1)C2=O 2356169916 LJWFJAIOCBORON-QHCPKHFHSA-N 390.487 2.967 30 50 GFEA CCOc1ccc(CCCn2ccc3[nH]c(=O)c(C#N)cc3c2=O)cc1OCC 67446665 VDUGFKSPBMWYII-UHFFFAOYSA-N 393.443 2.992 30 50 GFEA O=C([C@@H]1CCCN1C(O)=Nc1ccc2c(c1)OCCO2)N1C[C@@H]2CCC[C@H]2C1 329792851 FOGAIGPZALHOKU-ZOBUZTSGSA-N 385.464 2.726 30 50 GFEA O=[S@+]1(O)C[C@@H]2NC(=S)N(c3ccc(Br)cc3Cl)[C@H]2C1 334158666 ZWEPATAURALTRK-WPRPVWTQSA-P 382.712 2.520 30 50 GFEA N#Cc1cccc(CN2CCC[C@]3(CCC(=O)N(CCc4c[nH]cn4)C3)C2)c1 91895693 MJWISTGUUGPSRE-QFIPXVFZSA-N 377.492 2.729 30 50 GFEA CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1OCC 245226798 LITUUQLAJMCTDO-DEGRCIOYSA-N 380.444 2.871 30 50 GFEA CC1(C)OB(C2CCN(C(=O)CN3CCCCCCC3=O)CC2)OC1(C)C 864235090 HIQMHJXKWGMMSE-UHFFFAOYSA-N 378.322 2.864 30 50 GFEA C#CCCC1(CCNC(=O)[C@H](CCC)NC(=O)NCc2ccc(F)cc2)N=N1 2325891019 MAQOVRSNIROWOU-KRWDZBQOSA-N 387.459 2.875 30 50 GFEA COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC#N 2752828 HILKDYNHUGIDPO-HXUWFJFHSA-N 377.400 2.952 30 50 GFEA CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 4049811 BTDUZNAUJSTJOU-FYJGNVAPSA-N 386.383 2.677 30 50 GFEA O=[n+]1c(/C=N/N=C/c2cc(Br)ccc2O)cn(O)c2ccccc21 368131123 FIBUBFUMYXKLTR-DJKKODMXSA-O 388.201 2.714 30 50 GFEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)c2C#N)C1 2293322 DPLKTMHBSXMPST-JTQLQIEISA-N 388.453 2.909 30 50 GFEA Cc1cc(=NC(=O)COC(=O)[C@@H](/N=C(/O)c2ccccc2)c2ccccc2)[nH]o1 328592476 VNQJXDARYNMXGJ-IBGZPJMESA-N 393.399 2.633 30 50 GFEA N#CC1(c2ccccc2)CCN(C(=O)CN2CCOc3ccccc3C2)CC1 826688511 UOLMOMRSDRTFDZ-UHFFFAOYSA-N 375.472 2.965 30 50 GFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)NCC3CCN(c4ccccc4C#N)CC3)n[nH]c21 1875393646 JCJYBAHHADQECJ-CABCVRRESA-N 393.491 2.950 30 50 GFEA Cc1nn(C)c(C)c1[C@H]1[C@H](CNCc2ccc(O[C@@H](C)C#N)cc2)CC(=O)N1C 328643318 YSYKBYJKABAXAL-VELBRHGASA-N 395.507 2.637 30 50 GFEA C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])c(C)c3)o2)C1=O 13615999 KBQKLCGJJOWDGX-GXDHUFHOSA-N 381.344 2.811 30 50 GFEA C#C[C@@H](NC(=O)N1CCCS(=O)(=O)C[C@H]1c1ccccc1)c1ccccc1 895687171 PESAQQYOFMMDKX-UXHICEINSA-N 382.485 2.932 30 50 GFEA C=CCOc1ccc(/C=C/C(=O)Nc2c(C(N)=O)n[nH]c2C(C)C)cc1OC 837189381 QMVYRQKDUDLSMN-VQHVLOKHSA-N 384.436 2.857 30 50 GFEA C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccncc1 9426930 HGXLECNWGGROOC-UHFFFAOYSA-N 399.505 2.986 30 50 GFEA COc1ccccc1-c1cc(-c2c(C)nn(CC(=O)O)c2C)nc(N)c1C#N 71761131 NZTGGGHEKMLBIS-UHFFFAOYSA-N 377.404 2.776 30 50 GFEA N#Cc1ccsc1N1CC[C@H](Sc2nnc(N3CCCC3)s2)C1=O 176938861 PLPXMDUBHNGDAL-NSHDSACASA-N 377.520 2.969 30 50 GFEA C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=O)C1=CC[C@@H]2C1=CC(=O)OC1 257348897 JTPOKVNLEAJBLN-NUHCVBTFSA-N 386.488 2.703 30 50 GFEA COc1cc(C#N)ccc1OCCCC(=O)N1CC(=O)N(C)[C@@H]1c1ccccc1 170606162 AFEOZQJSIQTXID-QFIPXVFZSA-N 393.443 2.725 30 50 GFEA Cn1c(O)nnc1[C@@H]1[C@H](C2CC2)CCN1c1ncc(Br)cc1C#N 1857531353 MCQJTGOJTVAZPP-STQMWFEESA-N 389.257 2.527 30 50 GFEA C/C(=N\Nc1nc(-c2ccccn2)nc2c1CCC2)c1cccc(-n2cnnn2)c1 1875260505 FNCCGENHEWBUCU-VULFUBBASA-N 397.446 2.839 30 50 GFEA Cc1ccc(COc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)cc2)cc1 4755795 NHYOVTUSLDSGKB-LASGFXPTSA-N 397.456 2.970 30 50 GFEA COc1c(I)cc(C#N)cc1I 6793185 LDZMXYUHLHAQAY-UHFFFAOYSA-N 384.942 2.776 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)N2CC[C@@](C(=O)O)(c3ccccc3)C2)c1 1506424101 HJNDLGIZOMMNNQ-QHCPKHFHSA-N 377.440 2.678 30 50 GFEA O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 5716781 SJBMCGNIIFTAOZ-UHFFFAOYSA-N 398.352 2.665 30 50 GFEA N#Cc1c(NC(=O)COC(=O)c2nnc(O)c3ccccc23)sc2c1CCC2 952961784 CEDIZBAVZKKDKV-UHFFFAOYSA-N 394.412 2.553 30 50 GFEA C=C[C@](C)(O)CC(=O)N1CCC2(C1)CN(C(=O)[C@@H](C)c1ccc(Cl)cc1)C2 1775991652 LVWCCXQWONKNNZ-YWZLYKJASA-N 390.911 2.832 30 50 GFEA Cn1cc(-c2cc(C(=O)N3CC[C@]4(B5OC(C)(C)C(C)(C)O5)C[C@H]4C3)on2)cn1 1776003099 VHUUUDFOXRQDBL-XOBRGWDASA-N 398.272 2.774 30 50 GFEA C=C(Cl)COc1cc(CN(C(C)=O)[C@H]2CCCCNC2=O)ccc1OC 14883072 OSGDTEUJLZSDNW-INIZCTEOSA-N 380.872 2.844 30 50 GFEA C[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)c2cnc(O)c3ncccc23)CC1 1875317006 LUCZLRGTBJQGEC-HNNXBMFYSA-N 387.443 2.726 30 50 GFEA COc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 100648863 QIZKQRMLLUPJQO-WFASDCNBSA-N 380.400 2.764 30 50 GFEA CC(C)[C@H](C/N=C(/O)[C@@H]1CCn2cncc2C1)/N=C(/O)[C@@H]1CCn2cncc2C1 329394509 WPQJNOUEVMQOEY-MDZRGWNJSA-N 398.511 2.842 30 50 GFEA Cc1c(CN2CCn3nc([C@@H](O)Cc4ccccc4)cc3C2)cc(C#N)n1C 221260521 CLYZKVDNYFVNCA-QFIPXVFZSA-N 375.476 2.694 30 50 GFEA CC1(C)CNC(=O)C2(CCN(Cc3ccc(-c4ccccc4C#N)o3)CC2)NC1 1772817599 FUXRBGDTNHBMLY-UHFFFAOYSA-N 392.503 2.898 30 50 GFEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(Cc2ccco2)C1=S 1125730 ANXMIAXZZCAPGA-KRWDZBQOSA-N 399.472 2.801 30 50 GFEA CCN1CC2(CCC1=O)CCN(C(=O)c1cccc(C#CC(C)(C)O)c1)CC2 91426213 HGPOATFUDJHSIP-UHFFFAOYSA-N 382.504 2.674 30 50 GFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1)c1cccs1 19884567 CTYNBVVBUYNCFF-SFHVURJKSA-N 398.484 2.659 30 50 GFEA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C#N)cc3)CC2)cc1 6728786 RVNRHBISRFEIFL-UHFFFAOYSA-N 383.473 2.906 30 50 GFEA CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cnn(C)c2)C2=C(CCCC2=O)N1 4075126 FVBDNTJJHYFXDF-LJQANCHMSA-N 377.448 2.730 30 50 GFEA C#CCCC1(CCNC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)N=N1 2325890897 AVQYGVSRTQCIHI-UHFFFAOYSA-N 381.480 2.880 30 50 GFEA CN(C)c1ncc2c(n1)[C@]1(CCCN(C(=O)c3cc(F)cc(C#N)c3)C1)CC2 2356157846 TVUKGIAOMQNUQE-OAQYLSRUSA-N 379.439 2.674 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3)[C@@H](CCO)C2)cc1 22932688 UNWQKFBEZBYDFT-DEOSSOPVSA-N 392.543 2.878 30 50 GFEA OCCC#Cc1ccc(CN2CCN(CCc3ccccc3)[C@@H](CCO)C2)cc1 19836933 KDIFQRONDBOROA-VWLOTQADSA-N 392.543 2.532 30 50 GFEA C#CCCC1(CCC(=O)N2C[C@H]3[C@@H]4CC[C@@H](CN4C(=O)C(F)(F)F)[C@H]3C2)N=N1 2325886683 DYUVVRLEZBZNMH-YJNKXOJESA-N 396.413 2.600 30 50 GFEA C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 22065925 ZRZNJUXESFHSIO-ODBBPQPPSA-N 378.509 2.885 30 50 GFEA in-vitro CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2ccc(F)cc2C#N)CC1 328643552 RKDMKYYXCQTJDC-OAQYLSRUSA-N 381.455 2.891 30 50 GFEA N#Cc1ccc(NC(=O)CCN2CCN(c3ncnc4sccc34)CC2)cc1 123893543 BWMQLGJFDPYDQS-UHFFFAOYSA-N 392.488 2.714 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)c2cccc(I)c2)cc1 5102507 PFRXRPHHYTZQIW-UHFFFAOYSA-N 396.184 2.777 30 50 GFEA N#Cc1ccc(C2(NC(=O)[C@@H](O)[C@H](O)c3nc4ccccc4s3)CCC2)cc1 848317637 YNDZCZPMWIMBJK-ROUUACIJSA-N 393.468 2.758 30 50 GFEA C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 2964083 ODSYPMKZJDSASX-UHFFFAOYSA-N 378.881 2.833 30 50 GFEA COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)c1 4755565 VMJAQGCGEFFKLE-RHLNUJDMSA-N 396.472 2.954 30 50 GFEA N#Cc1ccc(CN2CCC3(CC2)c2[nH]cnc2CCN3C(=O)C2CC2)cc1 91435015 WTQPPNBIMITXQU-UHFFFAOYSA-N 375.476 2.567 30 50 GFEA C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC 2829466 BVORHUXXCOUDOF-PILJQMSFSA-N 389.429 2.695 30 50 GFEA C#CCN(C(=O)Cc1ccc(C)c(C)c1)C1CCN(C(=O)C2CCOCC2)CC1 1775989143 FFTMQQOSZSCGRX-UHFFFAOYSA-N 396.531 2.725 30 50 GFEA C[C@@H]1CN(C(=O)c2cc3cccnc3s2)CC[C@@H]1Nc1cncc(C#N)n1 1875333639 FQFADMANYAKOSR-DOMZBBRYSA-N 378.461 2.921 30 50 GFEA C=CCC1(C(=O)NCC2(O)CCN(C(=O)[C@@H](C)CCOC)CC2)CCCCC1 1775991672 LZJFCGGCYYEDFH-SFHVURJKSA-N 394.556 2.655 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)cc1 11818145 PTGDZBYFOKEBPZ-UHFFFAOYSA-N 382.504 2.720 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)N=N1 2325891175 VJJADXYWIKJJMS-SFHVURJKSA-N 390.443 2.929 30 50 GFEA COc1ccc(N2CCN(C3=NC4(CCCCC4)[C@H](C#N)C(O)=N3)CC2)cc1 8997366 ZIISMODHKSYFGB-GOSISDBHSA-N 381.480 2.986 30 50 GFEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCO)cc1OC 9110205 KLRPNKULBJOGEN-IBGZPJMESA-N 397.427 2.665 30 50 GFEA C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCN(CCO)CC1 20533605 PEEHXKPNOOWSRA-UHFFFAOYSA-N 377.492 2.548 30 50 GFEA C#CCN(C(=O)C[C@H]1C(=O)NCCN1CCCc1ccccc1)C1CCCCC1 20235719 ZHZKRHOSRLGVRO-QFIPXVFZSA-N 395.547 2.604 30 50 GFEA C[C@@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)N1CCOCC1 32594181 YCINYHISSWEIDM-JTQLQIEISA-N 381.230 2.701 30 50 GFEA C/N=C(/NCCc1nc(-c2cccc(Cl)c2)no1)N1CC[C@@]2(CCOC2)C1 158023304 BYJBDEZKAHFUFO-LJQANCHMSA-N 389.887 2.620 30 50 GFEA CO[C@@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(Cc2cnc3ccc(C#N)cn23)C1 2325753602 QAAYTEGXMBCRMF-QUCCMNQESA-N 399.458 2.953 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 2057134 FVIVLDGDZWDTOM-SFHVURJKSA-N 386.404 2.752 30 50 GFEA CC(C)(O)C#Cc1ccc(-c2cn([C@H]3CCCN(C(=O)C4CC4)C3)nn2)s1 91254562 KQZURKYGEVCHCA-HNNXBMFYSA-N 384.505 2.703 30 50 GFEA Cc1ccoc1C(=O)NC[C@H]1[C@H]2CN(Cc3ccccc3C#N)C[C@]23CC[C@H]1O3 1857726758 DPTRLAKOQJNQMP-DZCCDHAISA-N 391.471 2.869 30 50 GFEA C#CCCC1(CCNC(=O)c2c(OC)ncc(Br)c2OC)N=N1 2325900735 HTTLLAJGTDYPTE-UHFFFAOYSA-N 381.230 2.557 30 50 GFEA CCN1C(=O)/C(=C\N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21 100192224 HBQIYRJMHHGUIF-RIIVEYRMSA-N 387.443 2.632 30 50 GFEA C[C@@H]1O[C@H](C)Cc2c1nn(C)c2C(=O)N1CCC(c2ccc(C#N)cn2)CC1 1875314257 OXCVDFCAAQDTNX-KGLIPLIRSA-N 379.464 2.729 30 50 GFEA Cc1ccc(C#N)cc1S(=O)(=O)NC[C@@H]1CCc2nc(C(F)(F)F)cn2C1 328623437 JEAQJZQZVCHSAI-ZDUSSCGKSA-N 398.410 2.623 30 50 GFEA CC(=O)N(Cc1ccsc1)[C@H]1CC12CCN(C(=O)c1c[nH]c(C#N)c1)CC2 328627645 GJXZFIQSSGQKOA-SFHVURJKSA-N 382.489 2.991 30 50 GFEA N#Cc1ccc(CNC(=O)[C@H]2CCC[C@H]2C(=O)NCc2ccc(C#N)cc2)cc1 156163730 SZDMSIPFVFCXRG-OYRHEFFESA-N 386.455 2.779 30 50 GFEA NC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1 3024038 JOHDNKAXYLUPCY-GIJQJNRQSA-N 378.251 2.835 30 50 GFEA N#C[C@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)NC12CCCCC2 6672944 RSFDCLXPJAMAHM-KRWDZBQOSA-N 385.899 2.790 30 50 GFEA Cc1ccc(C2(CN3CCN(c4ccccc4C#N)CC3)CCNCC2)nc1 65492433 BGZSOGDESGRJOX-UHFFFAOYSA-N 375.520 2.705 30 50 GFEA COC(=O)[C@](O)(c1ccc(N(C)C(=O)ON=C(C)Cl)cc1)C(F)(F)F 239038385 DBWBCXKDTBZQQT-CYBMUJFWSA-N 382.722 2.755 30 50 GFEA C=CCN1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14744806 VJWYBLNTZSZQPS-UHFFFAOYSA-N 394.519 2.532 30 50 GFEA Cc1cc(C)c(C#N)c(N2C[C@@H]3OCCC(=O)N(Cc4ccccc4)[C@H]3C2)n1 1857729340 DOAIGDCSKQQLKP-PMACEKPBSA-N 376.460 2.576 30 50 GFEA COc1ccc(CCN/C(C)=C2\C(=O)O[C@@H](c3ccccc3)C2=O)cc1OC 100319944 GJLVQGPMCXGWJD-PHJXOXRPSA-N 381.428 2.977 30 50 GFEA N#Cc1ccc(N2CCOCC3(CCC3)C2)nc1N1CCOCC2(CCC2)C1 333027821 GSIFPTXPBCOWIJ-UHFFFAOYSA-N 382.508 2.967 30 50 GFEA CCOc1ccc([C@@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)cc1 13152831 OPQIHNDAVVWIBE-OAHLLOKOSA-N 386.411 2.916 30 50 GFEA C#CCCC1(CCC(=O)N2C[C@H]3[C@H]4CC[C@@H]([C@H]3C2)N(C(=O)C(F)(F)F)C4)N=N1 2325886680 DYUVVRLEZBZNMH-AJNGGQMLSA-N 396.413 2.600 30 50 GFEA C/C(O)=N/[C@H](CC(=O)N(CCC(=O)O)C1CCOCC1)c1c(F)cccc1F 328594876 FHUUJPIYRWPHAK-MRXNPFEDSA-N 398.406 2.855 30 50 GFEA C#CCCC1(CCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2CC(=O)O)N=N1 2325901241 ZERKRXANKCOZGY-INIZCTEOSA-N 399.447 2.960 30 50 GFEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(C(=O)OC)cc2)cc1 6876054 KUNGOTFOULYRLK-UDWIEESQSA-N 397.460 2.997 30 50 GFEA COc1cc(/C=C(\NC(C)=O)C(=O)Nc2ccccc2C#N)ccc1OC(C)=O 5226082 ZIPKNYCSNCYDEM-ZDLGFXPLSA-N 393.399 2.608 30 50 GFEA CC(C)OC1=C(OC(C)C)[C@]2(O)CC[C@@H]3CC(C)(C)C4(OCCO4)[C@]32C1=O 71786806 HDIWVCMXZNGAGA-XMCHAPAWSA-N 380.481 2.931 30 50 GFEA CN1CCC(N(C)C(=O)CC[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)CC1 12442323 WOSNIHTTYZLPSV-NRFANRHFSA-N 395.547 2.610 30 50 GFEA C#CCCC1(CCC(=O)N2CC[C@H](Oc3ccnc(CN(C)CC)c3)C2)N=N1 2325892459 OCMKRCOJGDZFKJ-IBGZPJMESA-N 383.496 2.869 30 50 GFEA C=CCN(Cc1ccccc1OCC)C(=O)c1ccc(N2CC(=O)NC2=O)cc1 55109224 IIDCDCMWRVGDTH-UHFFFAOYSA-N 393.443 2.970 30 50 GFEA CCn1cc(CN2CCC(CNC(=O)c3ccc4c(c3)OCO4)CC2)cc1C#N 823587179 IBJLGIFEWRFJFF-UHFFFAOYSA-N 394.475 2.750 30 50 GFEA COc1c(C#N)cccc1CN1C[C@H](CC(=O)N[C@H](C)C2CC2)OCC12CCC2 2325785437 YLXVGURTEXYLSC-UZLBHIALSA-N 397.519 2.995 30 50 GFEA CC(C)N1CC[C@H](/N=C(/O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)C1=O 329901240 GSQBOFRCNDZULE-ZOBUZTSGSA-N 396.532 2.516 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCCOC(C)C)C2 14537019 VWVPVBUNMKJIKL-GOSISDBHSA-N 388.556 2.957 30 50 GFEA C#CCCC1(CCC(=O)N[C@H](C)c2cccc(N3CCCS3(=O)=O)c2)N=N1 2325892515 PWISOVAZVCKTGP-OAHLLOKOSA-N 388.493 2.759 30 50 GFEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCO)cc1 6382543 FDNILILBYJABFE-LJQANCHMSA-N 381.428 2.964 30 50 GFEA CCCC(=O)C1=C(NCCCCCC(=O)O)CC(C)(C)[C@H](C(=O)OC)C1=O 100319592 NRECMGNEJYTMFE-KRWDZBQOSA-N 381.469 2.633 30 50 GFEA N#Cc1ccccc1CN1C[C@@H]2CN(CCc3ccccc3)C[C@]2(C(=O)O)C1 215359298 PEYFCQLBDFLMGE-GMAHTHKFSA-N 375.472 2.619 30 50 GFEA COc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1Cn1ccc([N+](=O)[O-])n1 6921745 QIRLVIGJWDIHOB-GQCTYLIASA-N 381.392 2.786 30 50 GFEA N#Cc1ccc(CN2CCC[C@]3(CCC(=O)N(CCc4c[nH]cn4)C3)C2)cc1 92002141 LFAYEBORKOONGJ-QFIPXVFZSA-N 377.492 2.729 30 50 GFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCCCCC2)c1=O 15001533 RFFMZCSMDMXIOY-UHFFFAOYSA-N 393.487 2.829 30 50 GFEA CSc1ccc2cc(CN3CCC[C@](C)(C#N)C3)c(=O)n(CC(=O)O)c2c1 534629405 OLPUOCNROZZDBW-HXUWFJFHSA-N 385.489 2.934 30 50 GFEA COc1c(O)ccc(C=NNc2ccc(C3=NNC(=O)C[C@H]3C)cc2)c1[N+](=O)[O-] 1501056575 ZGGBTNDTFFNWRD-LLVKDONJSA-N 397.391 2.615 30 50 GFEA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H]3CNCC[C@H]3C#N)cccc2c1=O 2325789328 KDGUVSZWNYRBRW-LPHOPBHVSA-N 387.439 3.000 30 50 GFEA CS(=O)(=O)c1ccc(-c2cc(-c3cccc(C(=O)O)c3)nc(N)c2C#N)cc1 71755163 JUPJXJIWIHXNAP-UHFFFAOYSA-N 393.424 2.971 30 50 GFEA COCCN1CC[C@H](CNC(=O)c2ccc(-c3nc(C)cc(C)c3C#N)cc2)C1 426707291 XIEKKMBXAUGNAH-GOSISDBHSA-N 392.503 2.935 30 50 GFEA COC(=O)c1ccccc1N[C@H]1C=CC(=O)[C@@H]1Nc1ccccc1C(=O)OC 858270 SFNYAASIEWYSKU-PKOBYXMFSA-N 380.400 2.660 30 50 GFEA CCOc1ccc(Br)cc1[C@@H]1C(C(C)=O)=C(C)Nc2nnnn21 936950 AXZCKRSDAPRUGQ-CQSZACIVSA-N 378.230 2.712 30 50 GFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCO2 217818396 KTQOXNJOPFOAGC-AWEZNQCLSA-N 380.352 2.953 30 50 GFEA biogenic CC/N=C(/NC[C@@H]1CCOc2ccccc21)N1CCN(Cc2cc(C)on2)CC1 262801049 RCQGHKKPLHOLIH-SFHVURJKSA-N 397.523 2.632 30 50 GFEA Cc1c(NC(=S)N/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C 13483021 HAIOJBZAOLZSHF-UDWIEESQSA-N 381.461 2.511 30 50 GFEA N#Cc1cnc(N2CCC(C3(NC(=O)CC[C@@H]4CCCO4)CC3)CC2)c(F)c1 1775992654 UHZNCOQWNRZWTI-KRWDZBQOSA-N 386.471 2.917 30 50 GFEA CC1(C)OB([C@@H]2CCN(C(=O)N[C@@H]3CCCN4CCCC[C@H]34)C2)OC1(C)C 1776007654 RGWHAZMZDYUCGX-BRWVUGGUSA-N 377.338 2.881 30 50 GFEA Cc1c(C#N)c(NC(=O)CN2CCC[C@@]23CCOC3)n(Cc2ccco2)c1C 366948887 ZVYRISFTIHESSB-NRFANRHFSA-N 382.464 2.811 30 50 GFEA N#Cc1cccc(C(=O)N2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)c1 91943482 CIZWFYXEVFDCFX-UHFFFAOYSA-N 388.471 2.998 30 50 GFEA N#Cc1cc2n(n1)CCN(C1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2 584901810 CFKAYLHVNDZQHU-UHFFFAOYSA-N 376.386 2.653 30 50 GFEA O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H]1COC[C@@H]1Cc1ccncc1 1615940492 BTJPASLVCOBCQW-RXVVDRJESA-N 376.456 2.962 30 50 GFEA C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1 19944153 VVVOIIIJGJLWHT-MRXNPFEDSA-N 396.535 2.724 30 50 GFEA CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1 20057568 GWSUPQPGPWUMFC-GOSISDBHSA-N 384.432 2.818 30 50 GFEA CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C#N)N2C=Cc4ccccc4[C@@H]32)cc1 245312091 SEBZZTURASCCMF-TUFLPTIASA-N 383.407 2.928 30 50 GFEA C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43CO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 257350592 YQFFZFJGQASTTP-KWYXBTABSA-N 386.488 2.705 30 50 GFEA COc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(N(C)C)cc3)NC2=O)cc1 5737691 NRLCGMQRZJDWDC-LANLRWRYSA-N 382.489 2.925 30 50 GFEA Cn1nc(C(=O)N2CCC[C@@H]3CN(c4ccc(C#N)nc4)CC[C@@H]32)cc1C1CC1 1775998131 SRNYJYAKWPONAL-UZLBHIALSA-N 390.491 2.695 30 50 GFEA CCOC(=O)[C@@H]1C(=O)C=C(C)[C@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 4873128 FRNMTWXQMUDELL-GVDBMIGSSA-N 375.377 2.566 30 50 GFEA Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1 82138343 IAWLKVQQDJYNSJ-UHFFFAOYSA-N 385.427 2.746 30 50 GFEA C=CCNC(=O)[C@H](C)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 1506400356 DCKOFGMOBYUFDN-SFHVURJKSA-N 393.531 2.901 30 50 GFEA CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl 1162373 UMLQWBVJIJUAJF-INIZCTEOSA-N 399.274 2.610 30 50 GFEA C#Cc1cccc(NC(=O)CN/C(=N\C)NC[C@@H](C)c2ccc(F)c(F)c2)c1 170651851 VZSHTLNGOXPRSL-CQSZACIVSA-N 384.430 2.853 30 50 GFEA C#CCCC1(CCNC(=O)c2ccc(CNC(=O)[C@H]3CCCCO3)cc2)N=N1 2325900885 MUTSEPPISGHFSL-GOSISDBHSA-N 382.464 2.567 30 50 GFEA Cc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O 5102181 FIFWDJRLRZTDKM-MBTVCVBTSA-N 382.445 2.651 30 50 GFEA COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2190854 IDFDZVLEBLBRIA-ANRSDYALSA-N 389.399 2.724 30 50 GFEA Cc1cc(F)cc2c(N[C@H]3CCO[C@]4(CCS(=O)(=O)C4)C3)c(C#N)cnc12 170591814 QTJCNECWMIVTSS-HNAYVOBHSA-N 389.452 2.702 30 50 GFEA C#CC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 169838292 AFCVDCUIAHTKBW-UHFFFAOYSA-N 389.086 2.790 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccccc2CN2CCN(C(C)=O)CC2)N=N1 1875381767 HIACXWNLKRTCPG-UHFFFAOYSA-N 381.480 2.645 30 50 GFEA O/C(CN1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1)=N/C1CCCC1 328603497 GFARPCKNVZRIFL-JLTOFOAXSA-N 382.468 2.779 30 50 GFEA N#Cc1cccc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)c1 91409976 GXZHTXGJALNBSL-UHFFFAOYSA-N 375.476 2.567 30 50 GFEA N#Cc1ccc(Cl)c(C(=O)N[C@@H]2C[C@@H](Cn3cc(Cl)cn3)C[C@H]2O)c1 1875403524 VWJGVUXTJUCTAI-HFBAOOFYSA-N 379.247 2.631 30 50 GFEA O=c1c2ccccc2[nH]/c(=N/N=C/c2ccc([N+](=O)[O-])o2)n1-c1ccccc1 1788820 HEWGEUUTHHTMDV-UDWIEESQSA-N 375.344 2.755 30 50 GFEA O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CC(O)=N/C(=N\c2ccc(F)cc2)N1 9088572 XVUCAXXNXWQHOA-CQSZACIVSA-N 384.367 2.542 30 50 GFEA C[S@](=O)c1cccc(NS(=O)(=O)c2cccc(Br)c2C#N)c1 241126110 JJOUKKZJZCZBFP-NRFANRHFSA-N 399.291 2.859 30 50 GFEA COc1cc2c(cc1OC)[C@H]1C/C(=N/NC(N)=S)[C@@H](CC(C)C)CN1CC2 138733080 LCJCCSFHARYNRK-ZBBYLCNOSA-N 390.553 2.858 30 50 GFEA COc1cc(/C=N/N2CCN(c3ccccc3)CC2)cc(OC)c1OC(C)=O 946022 WRBOLADBFNFHCJ-PXLXIMEGSA-N 383.448 2.785 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)N=N1 2325900806 JYSIXSMLTIJUIL-UHFFFAOYSA-N 396.447 2.918 30 50 GFEA N#Cc1c(NC(=O)[C@H]2CC(=O)NN2Cc2ccccc2)sc2c1CCCC2 645058 MHEJITUAOCJCSB-MRXNPFEDSA-N 380.473 2.743 30 50 GFEA C#CC(C)(C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 2884045 LGWUHJFFHABFFN-UHFFFAOYSA-N 388.464 2.857 30 50 GFEA N#Cc1c(NC(=O)CN2CCC3(CC2)OCCO3)sc2c1CCCCC2 6700166 WYWOUGDMGHXJQR-UHFFFAOYSA-N 375.494 2.666 30 50 GFEA CC(C)(C)OC(=O)N1CCC(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)CC1 199726298 XIJLDKDVBYIAON-UHFFFAOYSA-N 398.507 2.716 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cc1 11842711 MFACATJIAKOWLT-UHFFFAOYSA-N 398.547 2.660 30 50 GFEA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@H]3CNCC[C@@H]3C#N)cccc2c1=O 2325789327 KDGUVSZWNYRBRW-APWZRJJASA-N 387.439 3.000 30 50 GFEA COc1cc(CN2CCN(CC#Cc3ccccc3)C[C@H]2CCO)cc(OC)c1 253947748 UOXOGURMFXIKEV-JOCHJYFZSA-N 394.515 2.624 30 50 GFEA COc1cc(Cl)ccc1C(=O)N[C@@H]1CC[C@H](NC(=O)c2ccc(C#N)nc2)C1 1857685313 HREVOCIITHGEDH-LSDHHAIUSA-N 398.850 2.696 30 50 GFEA Cn1ncc2c1CCCN(C(=O)C1CCN(c3ccc(C#N)cc3F)CC1)C2 334000199 RALAVYWTGDVXIW-UHFFFAOYSA-N 381.455 2.622 30 50 GFEA Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C#N)nc3)CC2)cc1Cl 1772707435 SNBORWXCCFNGFG-UHFFFAOYSA-N 382.851 2.903 30 50 GFEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1 2531360 ZUUDFKPKZKBKMR-CIAFOILYSA-N 387.461 2.741 30 50 GFEA N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 2840881 MCXRAJNQRVDBOY-QFIPXVFZSA-N 392.411 2.569 30 50 GFEA C=CCOc1ccc(/C=C2\SC(=N)N(c3nonc3N)C2=O)cc1OCC 12411566 DCIWIKDEFFCPSG-WNKVGQEKSA-N 387.421 2.671 30 50 GFEA N#CC1(C(=O)N2CC[C@@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)CCC1 952894779 QRQUEKJSAFOGOY-QGZVFWFLSA-N 391.353 2.858 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)o1 952983193 IUEZPNZUQSRQSY-UHFFFAOYSA-N 396.491 2.740 30 50 GFEA C#CCCC1(CCC(=O)N2CCC[C@H](S(=O)(=O)Nc3ccccc3)C2)N=N1 2325887234 ZABCMYZUNIUYSN-KRWDZBQOSA-N 388.493 2.775 30 50 GFEA N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)sc2c(=O)[nH]c(O)nc12 4987730 IKMFBAJQWRIFLR-UHFFFAOYSA-N 392.849 2.946 30 50 GFEA Cc1cc(C)cc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)c1 4987759 NRYZNZJNSSVZPZ-UHFFFAOYSA-N 386.458 2.910 30 50 GFEA C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccncc1 10300837 JIQGQNCAQHPKQJ-SNVBAGLBSA-N 387.494 2.805 30 50 GFEA Cc1cc(N2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)CC2)ccn1 952977210 PLUPNNJVHQUQLE-UHFFFAOYSA-N 377.488 2.865 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2n[nH]c3c2CCC3)C1 1857713868 VBYSLYGNHZQIDV-HNNXBMFYSA-N 380.448 2.710 30 50 GFEA Cc1cc(=NC(=O)COC(=O)[C@H](/N=C(/O)c2ccccc2)c2ccccc2)[nH]o1 328592477 VNQJXDARYNMXGJ-LJQANCHMSA-N 393.399 2.633 30 50 GFEA C[C@H]1CCN(C(=O)[C@@H]2CCCN2C(O)=Nc2ccc3c(c2)OCCO3)C[C@H]1C 329058680 MWRLADODYBMVFU-UXLLHSPISA-N 387.480 2.972 30 50 GFEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1 11765452 HZJRWJNDZZMRHR-HXUWFJFHSA-N 381.520 2.891 30 50 GFEA C=CCOCC(=O)N1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952893127 HKJNCCAFRTTWSH-QGZVFWFLSA-N 381.354 2.972 30 50 GFEA Cc1nn(C)c(N2CCN(C(=O)NC[C@H]3CCCC[C@@H]3C3CC3)CC2)c1C#N 1875265880 XOBARPMTUXCYCQ-QZTJIDSGSA-N 384.528 2.648 30 50 GFEA COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCN(C)C 19880430 KICURQRJGSBVGS-LJQANCHMSA-N 380.444 2.835 30 50 GFEA COC(=O)[C@H]1C[C@H]2CN(Cc3cccc(C#N)c3)CC(=O)N2[C@H]1c1ccccc1 1857730533 VVKPMZDNDLPRQN-ONTIZHBOSA-N 389.455 2.505 30 50 GFEA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1O 8253522 MOAKNISVIWWOBF-CYBMUJFWSA-N 385.283 2.935 30 50 GFEA O=C([C@@H]1CCCN1C(O)=Nc1ccc2c(c1)OCCO2)N1C[C@H]2CCC[C@@H]2C1 329792849 FOGAIGPZALHOKU-INMHGKMJSA-N 385.464 2.726 30 50 GFEA C=C(C)CNC(=O)[C@@H](c1ccccn1)N(C(=O)c1ccccc1)c1cnn(C)c1 2325826613 GVASFHIUWGXOFL-HXUWFJFHSA-N 389.459 2.896 30 50 GFEA C=C(C)Cn1nnnc1[C@]1(NCc2ccccc2)CCN(C(=O)OC(C)(C)C)C1 2325862158 LCRDHWQUUSVSAB-NRFANRHFSA-N 398.511 2.875 30 50 GFEA C#CCCC1(CCNC(=O)c2cnn3c2N[C@@H](C2CC2)C[C@H]3C(F)F)N=N1 2325891385 CNDBRNVHMJTBBK-KGLIPLIRSA-N 376.411 2.979 30 50 GFEA C=CCN1CC[C@]2(CCC1=O)CN(Cc1ccc(C)c(F)c1F)CCN2C 107404400 OULXMGUHRVKFSR-OAQYLSRUSA-N 377.479 2.958 30 50 GFEA N#Cc1ccccc1CN1CCC(N2CCC[C@@H](C(=O)N3CCCC3)C2)CC1 71440015 GJLIZEKFOXOIFU-OAQYLSRUSA-N 380.536 2.857 30 50 GFEA Cc1[nH]c2ccc(C(=O)N3CCCN(C(=O)c4cc(C#N)c[nH]4)CC3)cc2c1C 1772712367 LEVQYMXXBAQVQR-UHFFFAOYSA-N 389.459 2.973 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1 19882951 APTXIQRTMIIXFL-QGZVFWFLSA-N 399.403 2.718 30 50 GFEA C[C@H]1[C@@H](N2CC(=O)OB([C@@H]3O[C@H]3c3ccccc3)OC(=O)C2)C[C@@H]2C[C@H]1C2(C)C 169794849 RQIXJXZRJPYKEC-CIAWLALKSA-N 397.280 2.627 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cc(=O)cc(C)o2)C1 1857739740 QNARPGSKYANCBY-MRXNPFEDSA-N 382.416 2.760 30 50 GFEA COCCN(Cc1ccc(C#N)cc1)C(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C 1875401953 XEFBYLPQFUKWEF-LSDHHAIUSA-N 382.464 2.603 30 50 GFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC 626520 YCLBZKVAXUUQMT-QGZVFWFLSA-N 387.432 2.853 30 50 GFEA N#Cc1cc2c(nc1SCC(=O)Nc1nonc1-n1cccc1)CCCC2 1425139 WNIBVHGDLVOBNN-UHFFFAOYSA-N 380.433 2.737 30 50 GFEA N#Cc1ccc(CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(OC(F)F)c1 439509951 FKMKXKMDMOXUSV-HXUWFJFHSA-N 399.353 2.889 30 50 GFEA CCN(Cc1nc(C)no1)C(=O)c1cccc(-c2ccnc(OC)c2C#N)c1 299773466 CAASRMUYGBRIRW-UHFFFAOYSA-N 377.404 2.983 30 50 GFEA O=C(O)C[C@@H]1SC(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)=NC1=O 6998985 LQKKHYXHUOXDQE-VFJJTOLMSA-N 377.809 2.996 30 50 GFEA C#CCCC1(CCNC(=O)c2ccc(NC(=O)C[C@H]3CCCO3)c(O)c2)N=N1 2325900134 LZIIQZFRSATKHE-OAHLLOKOSA-N 384.436 2.595 30 50 GFEA CC(C)(C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1cccc(C#N)c1 170645697 IDNLKXMWXOPBNW-UHFFFAOYSA-N 387.848 2.866 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cnc3cccnn23)C1 1857717010 UURSBIZLHZTTJO-MRXNPFEDSA-N 391.431 2.541 30 50 GFEA Cc1nn(-c2ccccc2)c(C)c1[C@H]1COCCN1C(=O)c1ccc(C#N)[nH]1 952888218 ODIOEEBIWBDIER-LJQANCHMSA-N 375.432 2.903 30 50 GFEA C=CCN(c1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1)S(C)(=O)=O 6728763 JNBFZBBUZIKYDC-UHFFFAOYSA-N 387.461 2.849 30 50 GFEA Cc1cc(C)c(C#N)c(N2CC[C@]3(CCCN(Cc4cccnc4)C3=O)C2)n1 426404228 JWFWMDZQXFSFKH-JOCHJYFZSA-N 375.476 2.984 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCc1ccccn1)C2 14537028 FOVSOXHJOWWRPD-IBGZPJMESA-N 393.535 2.780 30 50 GFEA N=C(/N=C(\O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1nc2ccccc2s1 18136703 MIWQXYRPJRSUKA-GHMZBOCLSA-N 385.449 2.775 30 50 GFEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O 4802322 LQKKHYXHUOXDQE-NACCWKTGSA-N 377.809 2.996 30 50 GFEA CC(C)(C)OC(=O)N[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)O 195843565 QEDPTINTWPOCHA-HNNXBMFYSA-N 391.273 2.506 30 50 GFEA C=CCn1nc(C(=O)OCC)c2c1CCN(Cc1cc(OC)c3c(c1)OCO3)C2 14741022 ZJWMJTTWEHGTIP-UHFFFAOYSA-N 399.447 2.541 30 50 GFEA NC(=O)C1(C=NC2CCN(Cc3c(F)cccc3Cl)CC2)CCOCC1 1857531705 SRSOBJZWFBPWBA-UHFFFAOYSA-N 381.879 2.796 30 50 GFEA CN(CCOc1cccc(C#N)c1)S(=O)(=O)c1ccc(OCC(F)F)cc1 1875259211 YCHCTWRECYWUAM-UHFFFAOYSA-N 396.415 2.902 30 50 GFEA N#Cc1ccc(-n2nnnc2SCCCn2c(O)nc3ccccc32)cc1 2325849086 GDNLRBRJMNAGEL-UHFFFAOYSA-N 377.433 2.772 30 50 GFEA C#CCCC1(CCNC(=O)c2ccc(CNC(=O)[C@@H]3CCCCO3)cc2)N=N1 2325900886 MUTSEPPISGHFSL-SFHVURJKSA-N 382.464 2.567 30 50 GFEA COc1ccc(C(=O)Cn2cnc3c(C#N)c4n(c3c2=O)CCCCC4)cc1 1195129 DHOFMSLXURSNAL-UHFFFAOYSA-N 376.416 2.688 30 50 GFEA C[C@@H]1C[C@@H]1N1C[C@@H](/N=C(/O)c2cncc(-c3ccc4c(c3)CCO4)c2)CC1=O 330330329 NFSBLUKKJHRJKI-VMDGZTHMSA-N 377.444 2.997 30 50 GFEA N#Cc1ccc(O[C@@H]2CCN(C(=O)Nc3ncn(C4CCCCC4)n3)C2)nc1 296621784 QEBAEOPSZJEHEH-MRXNPFEDSA-N 381.440 2.735 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCSCC1)C2 14749312 HUNWGCOEBLWOSP-QGZVFWFLSA-N 388.581 2.991 30 50 GFEA C=CCc1ccccc1OC[C@H](O)CN1CCN(c2ccccc2OC)CC1 19794909 PZWBEOALGVSPLN-HXUWFJFHSA-N 382.504 2.986 30 50 GFEA COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)NC2=O)c(OC)c1 12420043 QXHPMWQIVLUHNI-INIZCTEOSA-N 385.445 2.952 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(N3CCOCC3)cc2C(=O)OC)N=N1 2325892542 RGOCUPJNKVAJPM-UHFFFAOYSA-N 384.436 2.604 30 50 GFEA Cc1ccccc1OS(=O)(=O)CCOS(=O)(=O)c1ccc(Cl)cc1 3121988 VVMWPJIXSVPQLN-UHFFFAOYSA-N 390.866 2.763 30 50 GFEA C=CCc1ccccc1OCCN(C)C(=O)c1cccc(-n2nnnc2C)c1 55403362 QYSWQNZGMJKJLL-UHFFFAOYSA-N 377.448 2.850 30 50 GFEA C#Cc1ccc(CN2CCN(Cc3ccc(OC)cc3F)[C@H](CCO)C2)cc1 104425873 WIDRSGSYYJIVGQ-OAQYLSRUSA-N 382.479 2.884 30 50 GFEA C=CCN1C(=O)/C(=C/c2ccc(OS(C)(=O)=O)c(OCC)c2)SC1=S 22309666 LFTXVCFVMKQPIK-UVTDQMKNSA-N 399.515 2.811 30 50 GFEA O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H]1CCCN(c2cnccn2)C1 426588956 JOFUTRRZPVXZGD-KRWDZBQOSA-N 376.460 2.768 30 50 GFEA N#Cc1cccnc1N1CCC(NC(=O)[C@H]2CCOc3ccccc3C2)CC1 95525060 GEJCYHQZYUOQID-KRWDZBQOSA-N 376.460 2.680 30 50 GFEA CN(C[C@H]1CC(=O)N(C2CCCC2)C1)S(=O)(=O)c1ccc(C#N)cc1Cl 952971516 DRCTWXBFBNOHDX-CQSZACIVSA-N 395.912 2.623 30 50 GFEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NC1Cc3ccccc3C1)C2 14747016 ASJSRYSVIKXKPR-LJQANCHMSA-N 390.531 2.919 30 50 GFEA CCOC(=O)c1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 4754473 NUKVDJJBMZXIDG-RHLNUJDMSA-N 397.456 2.733 30 50 GFEA N#Cc1ccc(=N[C@H]2CCO[C@@H]2C2CCN(C(=O)c3ccccc3F)CC2)[nH]c1 1857532961 TYRNRSBCYQBPTE-PZJWPPBQSA-N 394.450 2.636 30 50 GFEA C=CCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1 2064905 WMWHQUGJIKZEDO-UHFFFAOYSA-N 388.489 2.891 30 50 GFEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OS(=O)(=O)c1ccc2ccccc2c1 5949344 VUASAVITCIUGAX-UHFFFAOYSA-N 385.401 2.968 30 50 GFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1ccccc1 17146204 VOXBPYIBHVHKOX-GOSISDBHSA-N 398.484 2.659 30 50 GFEA COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1 19939448 ZCMKYAVYDJEKAW-QGZVFWFLSA-N 386.473 2.897 30 50 GFEA Cn1cc(C#N)cc1C(=O)N1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2 1857726917 HYRGNMRMXZNPEA-UYAOXDASSA-N 379.460 2.784 30 50 GFEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cnc2ccccn2c1=O 55211732 BTKYDSIRCZCEMV-UHFFFAOYSA-N 387.399 2.573 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCCC[C@H]1CN1CCOCC1 827939460 BYJHVVHPMLFGQO-IBGZPJMESA-N 382.504 2.907 30 50 GFEA C=C(C)CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 12051116 ZPBRYLPZBICZCR-NRFANRHFSA-N 377.488 2.736 30 50 GFEA CC(C)(C)NS(=O)(=O)C1(CNc2cccc(-n3cccn3)c2C#N)CCC1 2325861150 HFEYGEVZYANLPN-UHFFFAOYSA-N 387.509 2.796 30 50 GFEA C#CCCC1(CCNC(=O)[C@H]2CCC(=O)N(C)[C@@H]2c2ccc(OC)cc2)N=N1 2325891026 MBMRZZIKXSMUBA-PKOBYXMFSA-N 382.464 2.687 30 50 GFEA C=CCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc(NC(=O)OC)cc1 860623 LWTRBSBIIDSGBZ-UHFFFAOYSA-N 390.417 2.944 30 50 GFEA C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 226471880 VQZAYVWKDIMVKN-ZIAGYGMSSA-N 375.425 2.679 30 50 GFEA COc1ccc(CCN2CCC[C@@H](CN(C)C(=O)c3cc(C#N)cn3C)C2)cc1 95521029 NOQQPAYJPHRPIU-IBGZPJMESA-N 394.519 2.932 30 50 GFEA C[C@H](NC(=O)c1cc(C#N)c[nH]1)c1ccc(CNC(=O)c2cc(C#N)c[nH]2)cc1 184746718 RNEREDALWPKULA-ZDUSSCGKSA-N 386.415 2.507 30 50 GFEA N#Cc1cnn2c(=O)nc(SCc3cc(Cl)cc(Br)c3)[nH]c12 2325863625 QFDBXXUQZRECDP-UHFFFAOYSA-N 396.657 2.997 30 50 GFEA Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)C2)cn1 328638894 WSBGUYAAMWFTOW-HNNXBMFYSA-N 377.853 2.757 30 50 GFEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cc2c[nH]c3ccccc23)cc1 223905819 RXQMKUGIOMYEMT-NHCUHLMSSA-N 375.428 2.935 30 50 GFEA COc1nccc(N[C@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)c1C#N 92037867 XIBPNLKJRBNEPO-KRWDZBQOSA-N 394.479 2.714 30 50 GFEA C#CCCC1(CCC(=O)N2CCN([C@H]3CCN(Cc4ccccc4)C3)CC2)N=N1 2325886059 HIEOYAWNMDSRSK-NRFANRHFSA-N 393.535 2.761 30 50 GFEA C#CCCC1(CCC(=O)N(C)Cc2nnc3n2C[C@@H](C(F)(F)F)CC3)N=N1 2325892326 JBFJBQGUHVUGSU-LBPRGKRZSA-N 382.390 2.717 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(O)c(OC)c1 9235367 ZZHVGVYBXFDUKY-QGZVFWFLSA-N 387.388 2.527 30 50 GFEA biogenic C=CCOc1ccccc1CN1CCC[C@H](n2cc(C(=O)NC(C)C)nn2)C1 14993477 NVEZXYOUVXFJKM-SFHVURJKSA-N 383.496 2.818 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 6786225 SNBIPXLZTFWKPL-QGZVFWFLSA-N 382.372 2.820 30 50 GFEA C=CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 623635 DTHXBIJBHLOLOZ-UHFFFAOYSA-N 376.869 2.565 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1 19883439 CZIHLEWLTAOQNV-QGZVFWFLSA-N 399.403 2.718 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 19938863 BWIASSVZHNOLEP-IBGZPJMESA-N 398.434 2.974 30 50 GFEA N#Cc1cccnc1NCCOC(=O)c1cnn2c(Br)cccc12 2325853901 GRIAJRLHDIEGQY-UHFFFAOYSA-N 386.209 2.632 30 50 GFEA N#Cc1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc2c1CCCC2 20027105 IBSLWHFMWXQMAI-UHFFFAOYSA-N 381.505 2.654 30 50 GFEA C[C@H](C(O)=Nc1ccccc1)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 328605031 MAUDVOWJKVWPCG-SJLPKXTDSA-N 381.480 2.767 30 50 GFEA C#CCCC1(CCNC(=O)c2ccccc2CC(=O)Nc2cccnc2)N=N1 2325891423 FXHKNDXCDHQHFR-UHFFFAOYSA-N 375.432 2.958 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(O[C@H]3CCOC3)cc2C(=O)OC)N=N1 2325892946 VMGBQMVPMIMETE-HNNXBMFYSA-N 385.420 2.935 30 50 GFEA CCOC(=O)c1sc2ncn(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C 940898 LIFRIUDSHDPETL-DNTJNYDQSA-N 387.417 2.540 30 50 GFEA Cn1cnc(-c2cc3c(s2)C2(CCN(c4cc(C#N)ccn4)CC2)OCC3)n1 1875250851 MGNBPLMPNOGLQH-UHFFFAOYSA-N 392.488 2.879 30 50 GFEA CC1(C)OB(c2cc(Br)c(B3OC(C)(C)C(C)(C)O3)o2)OC1(C)C 216705493 IJOVDZKYZVXBQQ-UHFFFAOYSA-N 398.899 2.641 30 50 GFEA Cc1nc(C)c(C/N=C(/O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)o1 328591779 JCEOLDKAQHCKHN-UHFFFAOYSA-N 391.493 2.990 30 50 GFEA CNC(=O)c1cccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c1 218445301 IGVGWDHJDNWPFL-UHFFFAOYSA-N 390.468 2.886 30 50 GFEA C#C[C@H](NC(=O)N1CCCS(=O)(=O)C[C@H]1c1ccccc1)c1ccccc1 895687170 PESAQQYOFMMDKX-PMACEKPBSA-N 382.485 2.932 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2CCC(=O)N(C)[C@H]2c2ccc(OC)cc2)N=N1 2325891025 MBMRZZIKXSMUBA-MJGOQNOKSA-N 382.464 2.687 30 50 GFEA C#CCN(CC=C)Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC 20452290 TVLLHRDVNRJZDP-UHFFFAOYSA-N 393.553 2.647 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCCO[C@@H](Cn2cccn2)C1 426444957 OJWKVPYNVXRSSW-GOSISDBHSA-N 379.460 2.707 30 50 GFEA COc1ccc(CC(=O)O/N=C(\N)c2ccc(Br)cc2)cc1OC 13154205 BLGCLBLFPCULMZ-UHFFFAOYSA-N 393.237 2.873 30 50 GFEA C#C[C@@H](NC(=O)N1CCCS(=O)(=O)C[C@@H]1c1ccccc1)c1ccccc1 895687173 PESAQQYOFMMDKX-WOJBJXKFSA-N 382.485 2.932 30 50 GFEA Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O 4119368 GSJOEKGBMPATRW-KGENOOAVSA-N 397.483 2.709 30 50 GFEA Cc1ccc(N2CCC[C@H](/N=C(/O)N3CCC[C@@H](N4CCCC4)CC3)C2)nn1 329420679 HIRCXIJJYYMHIM-RBUKOAKNSA-N 386.544 2.618 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1 13161977 QNOUPNWXTZGLEG-GOSISDBHSA-N 385.391 2.795 30 50 GFEA Cc1ccc(S(=O)(=O)OCCCOS(=O)(=O)c2ccc(C)cc2)cc1 1621818 ODVREDGIWSDQFD-UHFFFAOYSA-N 384.475 2.804 30 50 GFEA biogenic,in-vitro C#CCN1CCCC[C@@H]1C(=O)N[C@H]1CCOc2ccc(Br)cc21 230174893 MHVPASJNLKFXTQ-JKSUJKDBSA-N 377.282 2.877 30 50 GFEA CN(C)c1ncccc1N(C)C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1 450114637 AQWDKOAIVDVRFB-CQSZACIVSA-N 397.866 2.689 30 50 GFEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(Cl)c1O 253369960 KNXNPAMPTIIXOG-NNWUJNNLSA-N 386.835 2.831 30 50 GFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NC1CCCCCC1)C2 14533157 BUBUAALAMSDPGR-SFHVURJKSA-N 386.540 2.711 30 50 GFEA N#Cc1cccc(N2CC[C@@H](O)[C@]3(CCCN(C(=O)CC4=CCCC4)C3)C2)n1 1857692919 AAUFQCCIKKMVLR-DENIHFKCSA-N 380.492 2.633 30 50 GFEA N#Cc1cnc(N2CCCC[C@H]2CNC(=O)c2ncc3ccccn23)c(F)c1 1875333838 NKYZXQCSSUGFAZ-INIZCTEOSA-N 378.411 2.529 30 50 GFEA Cc1nc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc(C(F)(F)F)n1 169772329 HKUWUJVYEWBUFS-UHFFFAOYSA-N 375.354 2.638 30 50 GFEA C=CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(C)(=O)=O 2884480 SZSOWAYHGPIZBB-UHFFFAOYSA-N 375.406 2.799 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/C[C@@H]2CCCCO2)[C@@H]1c1cnn(C)c1 328617932 DFJMILWYDRMWLG-YTQUADARSA-N 377.533 2.608 30 50 GFEA O=C1C[C@@H](S/C(=N/Cc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1 17749123 SWLBSNVVVQQSSL-MRXNPFEDSA-N 383.429 2.532 30 50 GFEA O=[N+]([O-])c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 59102536 SQEXAGUPENJCBF-VGOFMYFVSA-N 376.241 2.765 30 50 GFEA C=C(C)COc1ccc(CN2CCC(NS(C)(=O)=O)CC2)cc1OCC 55385845 XEHSLBMEVMFDJQ-UHFFFAOYSA-N 382.526 2.554 30 50 GFEA O=C(O)COc1ccccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 12561749 DVKHZXVWGLNOBV-LPYMAVHISA-N 387.867 2.955 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 19789022 LZLSKIWGOKHXFI-FQEVSTJZSA-N 393.487 2.893 30 50 GFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCN(c4ccc(C#N)cc4Cl)CC3)n[nH]c21 1857531650 KBFMOPJYUQQIIR-OLZOCXBDSA-N 399.882 2.919 30 50 GFEA CC1(C)OB([C@@]23CCN(C(=O)c4cc5n(n4)CCCCC5=O)C[C@@H]2C3)OC1(C)C 1776003276 ZEDNKIWQCOGKHL-LHSJRXKWSA-N 399.300 2.948 30 50 GFEA C#CCCC1(CCC(=O)N2CCN(Cc3c(C)nc4n3CCCC4)CC2)N=N1 2325886093 MVUAFBSMUPUJQV-UHFFFAOYSA-N 382.512 2.528 30 50 GFEA COCc1cc(CN2CC(=O)N(c3ccccc3C#N)C[C@H]2C)ccc1OC 82146628 XJHIXVIGHWYOKW-MRXNPFEDSA-N 379.460 2.951 30 50 GFEA Oc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccn1 5024997 RGUOIZCGTDDETA-CAOOACKPSA-N 376.239 2.979 30 50 GFEA CC(C)C(=O)N1CCC(C(=O)N2CC[C@@H](B3OC(C)(C)C(C)(C)O3)C2)CC1 1776007413 AUPSJSRAPSXOHV-MRXNPFEDSA-N 378.322 2.576 30 50 GFEA Cc1nc(O)c(C#N)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2 1565531161 ODMRWKWLPFQDRY-MJGOQNOKSA-N 376.460 2.704 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 6239013 IDSSLEMYPWOOHA-SFHVURJKSA-N 381.384 2.640 30 50 GFEA COc1cc(OC)c2cc(CCCNC(=O)C#CC3CCC(=O)CC3)[nH]c2c1 2325771274 VWAPPGWXMZSOSN-UHFFFAOYSA-N 382.460 2.997 30 50 GFEA C/C(O)=N/[C@H](CC(=O)N1CCC[C@@H](c2nnc(O)o2)C1)c1ccc(F)cc1F 328591339 JVWHIIHWSMSVBB-IAQYHMDHSA-N 394.378 2.867 30 50 GFEA Cc1cnc(CN2CC3(CCC2=O)CCN(c2nc(C)ccc2C#N)CC3)cn1 92028798 JPIKYMCLORYCJR-UHFFFAOYSA-N 390.491 2.769 30 50 GFEA C#CCCC1(CCC(=O)N2CC[C@H](S(=O)(=O)c3ccc(F)cc3)C2)N=N1 1875382380 ZHTLQKKMGAHLBQ-INIZCTEOSA-N 377.441 2.556 30 50 GFEA CC(C)(C)OC(=O)c1cccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c1 2325863836 YLSUWHJUSXXKBL-UHFFFAOYSA-N 383.433 2.537 30 50 GFEA C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(O)cc1 5031182 ULZCWKXWIFKSNM-GKXUUXLPSA-N 382.445 2.706 30 50 GFEA CC(C)c1nc(CN(C)C[C@]2(O)CCCN(c3cc(C#N)ccn3)C2)cs1 1857726065 VLQGDBGOQCEGRE-HXUWFJFHSA-N 385.537 2.996 30 50 GFEA CC1(C)OB(C2CCN(C(=O)N[C@@H]3CCN4CCCC[C@@H]34)CC2)OC1(C)C 1875389766 CTTBLDYIXYFJAK-SJORKVTESA-N 377.338 2.881 30 50 GFEA CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)[C@H]1c1ccc(Br)cc1 1236838 MDYOKEIWJILVGL-AWEZNQCLSA-N 382.210 2.598 30 50 GFEA CCOC(=O)c1ccc(C[C@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 4754472 NUKVDJJBMZXIDG-KKJJZKEWSA-N 397.456 2.733 30 50 GFEA N#Cc1ccc(O[C@H]2CCN(C(=O)Nc3ncc(C4CCOCC4)s3)C2)nc1 297336983 NUKRMCJOYWEJRB-HNNXBMFYSA-N 399.476 2.989 30 50 GFEA C[C@]12CC[C@@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 1848443618 JPIDFRQBAGAXJM-AZWSAXANSA-N 386.488 2.703 30 50 GFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCCC[C@H]2C)c1=O 12454100 ZNJOEWBIOMDZEP-QGZVFWFLSA-N 393.487 2.827 30 50 GFEA C=CCNc1nc([C@]2(C)C[C@]3(C[C@H](COCC(C)C)OC3=O)C(=O)O2)cs1 4229251 RZFJFXKWEQFWGW-VMDGZTHMSA-N 394.493 2.878 30 50 GFEA CCNC(=O)N1CCC(NC(=O)c2ccc(-c3cccnc3C#N)cc2)CC1 426489741 ZCGMRZAKIOVGET-UHFFFAOYSA-N 377.448 2.544 30 50 GFEA C=CCn1cc(-c2cn(C3CCN(c4ccc(Cl)nn4)CC3)nn2)c(C)n1 92003444 GLCOPEZBWLEAGF-UHFFFAOYSA-N 384.875 2.921 30 50 GFEA CCNc1nc(C)c(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C#N)cc2)s1 1565513144 CLBSFHKSDOGIMY-HOTGVXAUSA-N 386.477 2.721 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)NCc2nc(Cc3cccs3)no2)c1 1506406432 KLXYRTPALSBPCB-UHFFFAOYSA-N 381.457 2.774 30 50 GFEA N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CCC[C@H](OC(F)F)C3)CC2)nc1 1875265812 KVUHHWLQZWZVMJ-CVEARBPZSA-N 378.423 2.836 30 50 GFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1 35877243 OCLCMGPKNRRGGC-LGFNAOKASA-N 389.473 2.924 30 50 GFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)c(CO)c1 217871014 KOQIRSQPGBZKPD-MRXNPFEDSA-N 396.395 2.726 30 50 GFEA biogenic N#CC12COC(CNC(=O)c3cc(-c4ccc(Br)cc4)[nH]n3)(C1)C2 1875297872 GRCWFUIHGSXHGO-UHFFFAOYSA-N 387.237 2.642 30 50 GFEA C#CCCC1(CCC(=O)N(Cc2ccccc2)C[C@@H](O)c2cnn(C)c2)N=N1 2325899544 JLQVROXLFBGTFH-LJQANCHMSA-N 379.464 2.838 30 50 GFEA Cc1nsc(N2CCN(c3cc(C(F)(F)F)ncc3[N+](=O)[O-])CC2)c1C#N 290685758 LWFFVUJBPRSLDM-UHFFFAOYSA-N 398.370 2.972 30 50 GFEA CC1(C)OB(C2CCN(C(=O)N3CCN(CC4CC4)CC3)CC2)OC1(C)C 1776007409 ALUPKDYAZOQMID-UHFFFAOYSA-N 377.338 2.692 30 50 GFEA N#Cc1cccc(CN2CCC[C@@H](CNS(=O)(=O)Cc3ccccc3)C2)c1 95509505 ZOKQQXVHVBSPBY-NRFANRHFSA-N 383.517 2.890 30 50 GFEA COc1nccc(N2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)c1C#N 91769340 AXZGMJNPNIENEL-UHFFFAOYSA-N 391.475 2.766 30 50 GFEA C=CC[C@H]1C=CC[C@H](CC=C)N1C(=O)c1cc(S(N)(=O)=O)ccc1OC 1616117782 IYOTZHVXBSGZAK-GJZGRUSLSA-N 376.478 2.634 30 50 GFEA CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101401213 SWKVXATYIDRWNL-TXDDRFEGSA-N 379.290 2.615 30 50 GFEA COCc1cc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)ccc1OC 2798412 PWQGIZFBCGKRQW-UFFVCSGVSA-N 382.420 2.849 30 50 GFEA CCn1cc(-c2c(C#N)c(N)nc3c2CN(C(=O)c2cccs2)CC3)cn1 72154681 KCCCUJDQBFKLNQ-UHFFFAOYSA-N 378.461 2.679 30 50 GFEA C=CCOc1ccc(Br)cc1/C=C/c1nc(O)[nH]c(=O)c1[N+](=O)[O-] 4173486 LNYXKEYBPJLEHR-HWKANZROSA-N 394.181 2.881 30 50 GFEA C=CCOc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCOCC3)C2)c1 12573732 ROHHSJIFQBLYAF-SFHVURJKSA-N 386.492 2.743 30 50 GFEA NC(=S)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1 4372897 FILIKSCTDBJYGQ-GIJQJNRQSA-N 378.251 2.835 30 50 GFEA C=CCN1CC[C@@H](CNC(=O)c2cccc(-c3ccc4[nH][nH]c(=N)c4c3)c2)C1 534653007 AXMVBXMNSAPIFV-HNNXBMFYSA-N 375.476 2.880 30 50 GFEA C#CCCC1(CCC(=O)NC2CCN(Cc3c[nH]c4ncccc34)CC2)N=N1 2325900293 SNELHBBHPYXSAA-UHFFFAOYSA-N 378.480 2.999 30 50 GFEA CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 4888805 HZFYWUSYLNQQGO-INIZCTEOSA-N 382.328 2.782 30 50 GFEA CC(C)OP(=O)(OC(C)C)C(=NOC(=O)NC1CCCCC1)C(N)=O 252679822 RREYMXRREVYIDI-UHFFFAOYSA-N 377.378 2.887 30 50 GFEA C=CCN1CC[C@H](CNC(=O)c2cccc(-c3cc(C(=O)OC)n(C)c3)c2)C1 534631866 DPSJXHOIBQCQTQ-MRXNPFEDSA-N 381.476 2.716 30 50 GFEA C[C@H](Nc1ccc2c(c1)N(C)C(=O)CO2)C(=O)Nc1sc2c(c1C#N)CCC2 170644484 BJINRMNNENCDHA-NSHDSACASA-N 396.472 2.903 30 50 GFEA C=CCc1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)c(OC)c1 19790696 XTMZROZRPQGHAT-NRFANRHFSA-N 382.504 2.986 30 50 GFEA CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)C1CC1)C(F)(F)F 2869076 ZJKRZRZFTFJMMV-SFHVURJKSA-N 380.366 2.719 30 50 GFEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1 239235554 WENBHONYSBZUPR-XOSVDHCLSA-N 387.233 2.542 30 50 GFEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@](CO)(CCOc3ccccc3)C2)O1 12477144 QFRBWIMHSZKQAM-QFIPXVFZSA-N 387.476 2.709 30 50 GFEA Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCC(C)CC3)c2c1C#N 2193902 KFHVOZHVWAANSU-KRWDZBQOSA-N 378.476 2.527 30 50 GFEA C=CCN/C(=N/Cc1cccc(C(F)(F)F)c1)[C@@H](C#N)S(=O)(=O)C1CC1 225503492 BBRLCQXEWRKATR-OAHLLOKOSA-N 385.411 2.849 30 50 GFEA O=C(C[C@@H]1SC(=Nc2nc(-c3ccc(F)cc3)cs2)NC1=O)NC1CC1 1875267402 NZZUYSYKVVNSJJ-ZDUSSCGKSA-N 390.465 2.837 30 50 GFEA C=CCC1(C(=O)OCCNC(=O)C2CC2)CCN(C(=O)OC(C)(C)C)CC1 1875295204 TVLXRHKHOIQLFG-UHFFFAOYSA-N 380.485 2.649 30 50 GFEA COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1 19582792 RECOENDLZRKGEN-IBGZPJMESA-N 380.444 2.835 30 50 GFEA O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C(\c2ccccc2)c2ccccn2)cc1 17078063 BXCTVIUFYZIWOY-CZIZESTLSA-N 382.401 2.721 30 50 GFEA CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccccc3)NC2=O)c1 5976430 WOZCCINDDDTQJM-RHLNUJDMSA-N 394.456 2.840 30 50 GFEA CCOC(=O)c1c(C)[nH]c(C)c1C(=O)[C@H](C#N)C(=O)c1ccnn1C(F)F 850781644 ARKTXUYYZJPSLE-SNVBAGLBSA-N 378.335 2.605 30 50 GFEA CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)cc1 2996575 YXZGRBFDPWZJFH-WOJGMQOQSA-N 377.422 2.910 30 50 GFEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2cc(F)ccc2OC)cn1 328625399 KQUCFYCUJMHBKK-FUHWJXTLSA-N 377.416 2.912 30 50 GFEA N#C[C@@H]1CC[C@@H](CC(=O)N2CC[C@H](c3cn(-c4ccc5nc[nH]c5c4)nn3)C2)C1 1875358891 MSZWPGUOLSVBES-OAGGEKHMSA-N 389.463 2.789 30 50 GFEA Cc1cc(C#N)cc(C)c1CS(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2F)C1 903522746 QZIWFNVLZFLJST-FXAWDEMLSA-N 387.480 2.571 30 50 GFEA N#Cc1ccc(N2CCN(Cc3cc(Cl)ccc3OCC(=O)O)CC2)cc1 222323007 YZDRCDRSMNOFOM-UHFFFAOYSA-N 385.851 2.997 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCC(C)(C)CO)C2 14741646 ZCELRIWDDCAQHF-KRWDZBQOSA-N 388.556 2.551 30 50 GFEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCCn1nnnc1CN1CCC(C)CC1 15072832 OHSYQCCOEXGJSK-RTBURBONSA-N 386.544 2.807 30 50 GFEA CN(Cc1ccc([S@@](C)=O)cc1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875263175 GDCHHLUPFMOFAX-MUUNZHRXSA-N 396.516 2.566 30 50 GFEA C[C@@H]1CN(C(=O)C[C@@H]2CN(C(=O)c3cc(C#N)c[nH]3)C3(CCC3)CO2)C(C)(C)C1 2325785124 DFDGBRJBQLIPEL-DOTOQJQBSA-N 398.507 2.687 30 50 GFEA C#CCCC1(CCC(=O)NC[C@@]2(CC(=O)OC)CCOc3ccccc32)N=N1 2325900194 OLWDPCJTFRKKLN-FQEVSTJZSA-N 383.448 2.742 30 50 GFEA Cc1nsc(NC(=O)N(C)C[C@@H]2CCCN(C)[C@H]2c2cnn(C)c2)c1C#N 459571557 RTDKFWIKNONZNM-XJKSGUPXSA-N 387.513 2.604 30 50 GFEA CC(C)(O)C#Cc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 4433162 DECVGYJDVSFOTN-FQEVSTJZSA-N 390.439 2.716 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(C(O)=Nc2cccc(C)n2)CC1 328638593 PFVUBRFWMBPEAD-GOSISDBHSA-N 382.468 2.629 30 50 GFEA N#Cc1cc(NC(=O)C2CCN(c3cnccn3)CC2)ccc1Br 839389296 QKEMTFSJVZOSPE-UHFFFAOYSA-N 386.253 2.966 30 50 GFEA COC(=O)c1cc(COC(=O)c2cn3ncc(C#N)c3nc2C)c(Cl)s1 2325862965 OWAYDMUAHJVAEP-UHFFFAOYSA-N 390.808 2.768 30 50 GFEA C=CCSc1nnc(NC(=O)CSc2nnnn2-c2ccccc2)s1 2870638 AZCVVZNJGQOZLU-UHFFFAOYSA-N 391.507 2.523 30 50 GFEA O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CC(O)=N/C(=N\c2ccc(F)cc2)N1 9088571 XVUCAXXNXWQHOA-AWEZNQCLSA-N 384.367 2.542 30 50 GFEA CCSC1(CNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)CCOCC1 1875260165 FBQBTRRGAMOMCS-UHFFFAOYSA-N 388.537 2.588 30 50 GFEA CC(C)CN1CCN(C(=O)c2cccc(-c3ncccc3C#N)c2)[C@H](C)C1=O 426618638 ZUDQNNWZRTXKNG-MRXNPFEDSA-N 376.460 2.949 30 50 GFEA C#CCN(Cc1cccc(OC[C@@H](O)CN2CCOCC2)c1)C1CCCCC1 91974416 KLJGXQRMBZQDJC-QFIPXVFZSA-N 386.536 2.526 30 50 GFEA N#Cc1cc2c(nc1N1CCCN(C(=O)Cc3cccnc3)CC1)CCCC2 1772810175 JWQAWJUIJAXANP-UHFFFAOYSA-N 375.476 2.508 30 50 GFEA N#Cc1ccccc1-c1ccc(CN2CC[C@H]3[C@@H](C2)CN3C(=O)c2cnccn2)o1 1775984065 YMEMNZKLMGSLJV-UWJYYQICSA-N 399.454 2.955 30 50 GFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NC1CCCCCC1)C2 14533158 BUBUAALAMSDPGR-GOSISDBHSA-N 386.540 2.711 30 50 GFEA O=C(O)C(=O)/C(=N/Nc1ccccc1)C(=O)c1ccc(Br)cc1 2968418 ORNYUWIOQJVTOU-CPNJWEJPSA-N 375.178 2.754 30 50 GFEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2OCC(=O)O)cc1 5908280 RDRYRCVNYRVVSF-VXLYETTFSA-N 384.417 2.962 30 50 GFEA CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 4813386 DJVPHIPYXHBCIB-MRXNPFEDSA-N 382.328 2.782 30 50 GFEA C=CCN1C(=O)/C(=C2/C(=O)N(CC)c3ccc([N+](=O)[O-])cc32)SC1=S 4954025 OOLPAYZWYUYJBT-SEYXRHQNSA-N 375.431 2.719 30 50 GFEA CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCCN2CCOCC2)C1 100425213 ROHGYPRWWZVOKY-UHFFFAOYSA-N 387.549 2.991 30 50 GFEA COc1ccccc1-c1nnc(S)n1/N=C/c1ccccc1OCC(=O)O 10167424 JZTYRGCZYJIGKZ-VXLYETTFSA-N 384.417 2.588 30 50 GFEA CC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)[C@H]1c1cccc(F)c1 4576391 MZLCNFNXQCSNKF-SFHVURJKSA-N 385.347 2.778 30 50 GFEA COc1ccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cc2[N+](=O)[O-])cc1 170006855 ULZLUDQAAMAUNG-UHFFFAOYSA-N 385.229 2.910 30 50 GFEA Cc1ccc(S(=O)(=O)O[C@H](C)COC2CN(C(=O)OC(C)(C)C)C2)cc1 263623463 HSDZWFYVPNLCMI-CQSZACIVSA-N 385.482 2.725 30 50 GFEA O=C1[C@H](N/C(O)=N/[C@@H]2CCN3CCCC[C@@H]23)CCN1c1ccc(F)c(Cl)c1 329474272 NMVIPZGSESKEJL-ZACQAIPSSA-N 394.878 2.715 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2n[nH]c3c2CCC3)C1 1857713869 VBYSLYGNHZQIDV-OAHLLOKOSA-N 380.448 2.710 30 50 GFEA C=CCc1ccc(OC[C@H](O)CN2CCN(Cc3ccccc3)CC2)c(OC)c1 19790702 IQVQDYRAPICAQE-JOCHJYFZSA-N 396.531 2.981 30 50 GFEA CCS(=O)(=O)N1CC(C/N=C(/O)[C@H]2C[C@@]23CC(C)(C)Oc2ccccc23)C1 328607323 VNLAQVXVTXUKPZ-UZLBHIALSA-N 392.521 2.743 30 50 GFEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1 2882044 RNBSWNOJLFSPJO-UHFFFAOYSA-N 395.550 2.908 30 50 GFEA CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C#N)cc2F)c1 7496696 ZLWODHZFIITHPD-UHFFFAOYSA-N 397.406 2.963 30 50 GFEA COc1cc(OC)cc(N2CC[C@H](N(C)C[C@@H](O)c3ccc(C#N)cc3)C2)c1 229891055 COTHDHSNQQKCGM-PGRDOPGGSA-N 381.476 2.820 30 50 GFEA Cc1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)c1C 5101910 HAHISFPSZBZAAP-RYFGYPJOSA-N 396.472 2.959 30 50 GFEA C=CCn1ncc(CN2C[C@@H]3CC[C@H](C2)C(=O)N3Cc2c(C)noc2C)c1C 247821315 GQKFDFWNTWVOMI-MJGOQNOKSA-N 383.496 2.605 30 50 GFEA Cc1ccc([C@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 67320963 LXTSFNMUXWFSTM-JKSUJKDBSA-N 377.448 2.538 30 50 GFEA CC/N=C(/O)N1CCC(N(CC(=O)O)Cc2cc(Cl)ccc2OC)CC1 328603455 GAXQQRRFIHQLKM-UHFFFAOYSA-N 383.876 2.634 30 50 GFEA N#Cc1ccc(N2CCC[C@H]2C(=O)NS(=O)(=O)c2ccc3c(c2)CCC3)cc1 777297360 ZSQFNYCPXVUTMB-FQEVSTJZSA-N 395.484 2.521 30 50 GFEA C=C[C@@](C)(O)CC(=O)N1CCC2(C1)CN(C(=O)[C@H](C)c1ccc(Cl)cc1)C2 1775991646 LVWCCXQWONKNNZ-FOIQADDNSA-N 390.911 2.832 30 50 GFEA OCCC#Cc1ccc(CN2CCN(CC3CCCCC3)[C@@H](CCO)C2)cc1 20541953 VXJIOUQQYBJMRL-DEOSSOPVSA-N 384.564 2.869 30 50 GFEA COc1ccc(C#N)cc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O 427662276 IUDHGXSEXQYMQH-LJQANCHMSA-N 376.416 2.734 30 50 GFEA CC(C)[C@H](/N=C(/O)c1ccccc1F)C(=O)N1CCC[C@@H](c2cc[nH]c(=N)n2)C1 328586826 ONKZFXZMUBNZTR-KDOFPFPSSA-N 399.470 2.764 30 50 GFEA N#Cc1ccc(O[C@H]2CCN(C(=O)Nc3ncn(C4CCCCC4)n3)C2)nc1 296621778 QEBAEOPSZJEHEH-INIZCTEOSA-N 381.440 2.735 30 50 GFEA Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cc(C#CCO)cs3)CC2)n1 828644668 WMHFBAZAFUISLS-UHFFFAOYSA-N 396.438 2.531 30 50 GFEA COc1cccc(/C=N/Nc2nnc(C)n2N)c1OCc1ccccc1Cl 5092181 ZWTVGTMSSSRVRK-UFFVCSGVSA-N 386.843 2.987 30 50 GFEA CC(C)C#CC(=O)N1CC[C@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952892682 GACPBNIOVPMQIR-KRWDZBQOSA-N 378.354 2.823 30 50 GFEA CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3cnccc23)OC1(C)C 169982624 SJMCOYBODYTHEO-UHFFFAOYSA-N 384.266 2.573 30 50 GFEA in-vitro COc1cc(OC)c(/C=N/N2CCN(c3ccccc3OC)CC2)c(OC)c1 1477311 FCOFGKGHZVFZFE-PXLXIMEGSA-N 385.464 2.877 30 50 GFEA COCC1(c2ccccc2)CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1 886082514 KARGBERBMUUHFU-UHFFFAOYSA-N 376.865 2.800 30 50 GFEA C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 71769886 HVWBUMMATJTVNI-FNWPIASLSA-N 394.458 2.873 30 50 GFEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(Cl)c1O 253369959 KNXNPAMPTIIXOG-CNCDPAPKSA-N 386.835 2.831 30 50 GFEA N#Cc1c(F)cccc1-n1ccc(=NC(=O)NCC[C@H](O)C2CCCCC2)[nH]1 2325852589 LRHFLAPVAGYSOL-SFHVURJKSA-N 385.443 2.758 30 50 GFEA CCOC(=O)[C@H](C#N)C(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 712384 IREBJWRCBLXHSJ-MRXNPFEDSA-N 381.344 2.733 30 50 GFEA CS(=O)(=O)c1ccc(NC(=O)[C@H](C#N)c2ccc(C(F)(F)F)cn2)cc1 155717212 MJCFDIDJKHYTOV-CYBMUJFWSA-N 383.351 2.750 30 50 GFEA O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)C1 5051474 BTBLEUUDQXPKEJ-VVSAQIQQSA-N 397.909 2.585 30 50 GFEA CCOC(=O)[C@@H](C#N)C(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 5009678 IREBJWRCBLXHSJ-INIZCTEOSA-N 381.344 2.733 30 50 GFEA Cc1sc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)c(C#N)c1C 2049439548 PXERWUDDBGWZBF-UHFFFAOYSA-N 398.513 2.901 30 50 GFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@@H](C)C2)c1=O 11909552 KCRBFUUVYFSDAN-QGZVFWFLSA-N 393.487 2.685 30 50 GFEA C#C[C@](C)(O)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)n2c(=O)c3ccccc3c(=O)n21 13549284 NZZNTRXWOXNNDD-YSZBQJHXSA-N 378.472 2.954 30 50 GFEA COc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1 17195161 BPKUAHDJSGJWPE-INIZCTEOSA-N 385.445 2.952 30 50 GFEA C=C(C)CNC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 154339679 LFOMADKBGWOMDF-HSZRJFAPSA-N 389.455 2.858 30 50 GFEA CC1(C)CN(S(=O)(=O)CC2(C#N)CC2)[C@H]1c1nccn1Cc1ccccc1 952894806 QYLXMVTVBVEKSL-KRWDZBQOSA-N 384.505 2.948 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 6786347 DSFWTCMODNXPRT-SFHVURJKSA-N 383.400 2.626 30 50 GFEA biogenic COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c(OC)c1 20112823 LJBCVRCSCRWFNO-GOSISDBHSA-N 397.383 2.891 30 50 GFEA biogenic Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)cn1 328616174 BKQLGARRDZOSBJ-MRXNPFEDSA-N 377.853 2.757 30 50 GFEA Cc1cccc(OS(=O)(=O)/N=C(\O)OC[C@@H]2CCCN3CCCC[C@@H]23)c1 13140361 RNTSHHDUKIWVND-RDJZCZTQSA-N 382.482 2.814 30 50 GFEA COCCCCN1CCN(C(=O)c2cccc(-c3cc(C#N)ccn3)c2)CC1 426701759 XOKQQAFYVYGQNC-UHFFFAOYSA-N 378.476 2.805 30 50 GFEA COc1ccccc1N1CCN(/N=C/c2ccc(OC)c(OC)c2OC)CC1 946040 QKEKDEHZGYSZSE-PXLXIMEGSA-N 385.464 2.877 30 50 GFEA CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cc2c(cc1[N+](=O)[O-])OCCO2 12625364 OEUARLLJXGHVFA-JZJYNLBNSA-N 381.348 2.557 30 50 GFEA C#CCN(C(=O)C[C@@H]1C(=O)NCCN1CCCc1ccccc1)C1CCCCC1 20235723 ZHZKRHOSRLGVRO-JOCHJYFZSA-N 395.547 2.604 30 50 GFEA Cc1ncsc1CCC(=O)NC[C@H]1CCCN(Cc2cc(C#N)n(C)c2C)C1 826772562 ZFQIIWZWMWRNHW-QGZVFWFLSA-N 399.564 2.931 30 50 GFEA COc1cccc(OC)c1C(=O)N[C@H]1COCC[C@@H]1Oc1ccc(C#N)cc1 1565510726 CPMJVYTWYPOVFG-IRXDYDNUSA-N 382.416 2.542 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1 17781916 QNOUPNWXTZGLEG-SFHVURJKSA-N 385.391 2.795 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccnc1 19582253 VTFMQBNHQNYZNO-GOSISDBHSA-N 383.423 2.751 30 50 GFEA CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc([N+](=O)[O-])cc1 6420435 RKLTZKUBBBYRBV-CYBMUJFWSA-N 384.417 2.965 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 4498840 OKZQFTSGJJHHIS-UHFFFAOYSA-N 393.443 2.680 30 50 GFEA N#Cc1ccc(-c2n[nH]c3c2CN(CCn2c(=O)oc4ccccc42)CC3)cc1 20909754 CGPLQCXBPPQCFH-UHFFFAOYSA-N 385.427 2.915 30 50 GFEA C=CCN1C(=O)N(c2cccc3c2N(C)C(=O)CO3)C(=O)[C@H]1Cc1ccccc1 1875327093 QOJKKDUBKIXVGR-QGZVFWFLSA-N 391.427 2.608 30 50 GFEA N#Cc1ccc(Cn2cnc(NS(=O)(=O)c3cc(F)ccc3Cl)n2)cc1 225454867 BIIQVIZKSYUSHE-UHFFFAOYSA-N 391.815 2.791 30 50 GFEA Cc1cc(C)nc(/N=C(\N)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 54274443 USRBZGMUXUIMIV-UHFFFAOYSA-N 378.402 2.881 30 50 GFEA Oc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccncc1 1303459 SILCHRQNFWBRQQ-CAOOACKPSA-N 376.239 2.979 30 50 GFEA CC1(C)OC[C@@H](NC(=O)c2cnn3ccc(C#N)cc23)[C@@H](c2ccccc2)O1 1875395139 MWKIMHZYZLOHCV-IEBWSBKVSA-N 376.416 2.829 30 50 GFEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)Nc1cccc(CC)c1)CCN2C 92028672 LUHVBUUZWFXDSS-QFIPXVFZSA-N 384.524 2.966 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1 19883437 CZIHLEWLTAOQNV-KRWDZBQOSA-N 399.403 2.718 30 50 GFEA COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1O 955860 UZVNXGLIYHEOHF-CQSZACIVSA-N 391.225 2.777 30 50 GFEA COc1cccc([C@@H]2CN(C(=O)c3ccc(C#N)nc3)[C@@H]3C4CCN(CC4)[C@H]23)c1 72133520 ZXVPGWAYJRWOGT-BHDDXSALSA-N 388.471 2.664 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCN(Cc3ccccn3)CC2)cc1 952990630 VKIFZVNQELJQHC-UHFFFAOYSA-N 377.488 2.552 30 50 GFEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccn1 2396544 FYUNHCKFFVGFRZ-UHFFFAOYSA-N 395.444 2.986 30 50 GFEA C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccn1 6725345 IZYSMNGVWZBCFQ-UHFFFAOYSA-N 387.494 2.671 30 50 GFEA CN(C)c1nc(-c2ccccn2)nc2c1CCN(C(=O)c1cccc(C#N)c1)C2 72142212 OEYZMKRGBOIJOV-UHFFFAOYSA-N 384.443 2.675 30 50 GFEA COc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)c2cc(C#N)cn2C)C1 95509019 YSCOQYWYVUNQMS-SFHVURJKSA-N 394.519 2.932 30 50 GFEA N#Cc1ccc(N2CCN(C(=O)CSC[C@H]3CCCCO3)CC2)c(F)c1 170775237 JIDVEINIACBWDT-MRXNPFEDSA-N 377.485 2.648 30 50 GFEA Cc1cc(C(=O)N[C@@H]2CN(C)C3(CCOCC3)C2)c(C)n1-c1ccc(C#N)cc1 1875298436 AFLNGWCETBOQJC-IBGZPJMESA-N 392.503 2.949 30 50 GFEA O=S(=O)(c1ccsc1C(O)=Nc1ccc2nncn2c1)N1CCCCC1 329368275 LGTCUSUEOSJZIL-UHFFFAOYSA-N 391.478 2.602 30 50 GFEA N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2nc1N 19804751 XYPBUYGIBVMVEB-UHFFFAOYSA-N 376.445 2.786 30 50 GFEA biogenic,in-vitro C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@@H](O)[C@]2(F)[C@]2(C)C=CC(=O)C=C12 257356415 HVWBUMMATJTVNI-YMIYLGBUSA-N 394.458 2.873 30 50 GFEA Cc1cc(OCC(=O)O/N=C(\N)c2cccnc2)cc(C)c1Br 4200252 AWKSEEUNJXTSBU-UHFFFAOYSA-N 378.226 2.703 30 50 GFEA C=CCOc1cccc(C(=O)N2CCC[C@H](CCC(=O)N3CCOCC3)C2)c1 12573739 ROHHSJIFQBLYAF-GOSISDBHSA-N 386.492 2.743 30 50 GFEA Cc1ccc([C@]23C[C@@H]2CN(C[C@@H](O)COc2ccc(OCC#N)cc2)C3)cc1 2325805967 JEIIAQQZIAFLOQ-TXTKFYIRSA-N 378.472 2.911 30 50 GFEA C#CCCC1(CCNC(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)OCC)N=N1 2325891378 BZDSJVWCGRKVQV-HKUYNNGSSA-N 398.507 2.611 30 50 GFEA Cc1csc(NCCNC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)n1 909447957 HFQVOBYPRSKBBT-UHFFFAOYSA-N 387.484 2.907 30 50 GFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1 4978821 OFLDGSHBLRYRIS-GOSISDBHSA-N 399.399 2.666 30 50 GFEA CCOc1ccccc1N1CCN(C/C(O)=N/c2nnc(CC)s2)CC1 20027101 BLULFWNEVNWQJL-UHFFFAOYSA-N 375.498 2.909 30 50 GFEA CCCC(=O)N1CCc2nc(N)c(C#N)c(-c3cccc(C(=O)OC)c3)c2C1 72172457 TWWNXTRDTPVTAS-UHFFFAOYSA-N 378.432 2.674 30 50 GFEA CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc23)cc1 1072512 VORXYMOQTYOBOX-UDWIEESQSA-N 383.429 2.816 30 50 GFEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@@]12CCCN(C1CC1)C2=O 2356169915 LJWFJAIOCBORON-HSZRJFAPSA-N 390.487 2.967 30 50 GFEA C[C@@H](NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N)c1ccccc1 4987699 CAROQCIWWNUKFM-SECBINFHSA-N 386.458 2.531 30 50 GFEA CN(C[C@@H]1Cc2ccccc2CN1C)C(=O)c1ccc(C#CC(C)(C)O)cc1 1506427616 LLJBAJYHAXJVKR-QFIPXVFZSA-N 376.500 2.938 30 50 GFEA COc1ccc(CNC(=O)c2c(O)c3ccccc3n(CCC#N)c2=O)cc1 206008907 AEVYLQKQIDMGOP-UHFFFAOYSA-N 377.400 2.559 30 50 GFEA N#Cc1cccnc1N1CCC(NC(=O)[C@@H]2CCOc3ccccc3C2)CC1 95525059 GEJCYHQZYUOQID-QGZVFWFLSA-N 376.460 2.680 30 50 GFEA N#CC1(C(=O)N2CCC3(CC2)C[C@H](O)C[C@H](c2ccccc2)O3)CCOCC1 1857732413 PDUASIGQEYMKJG-RTBURBONSA-N 384.476 2.581 30 50 GFEA C[C@H]1C[C@@](C)(C(=O)N2CCN(c3c(C#N)cnc4ccccc34)CC2)CCO1 1875306976 RSGWUTYXOQWLHE-AOMKIAJQSA-N 378.476 2.960 30 50 GFEA COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 2462954 DBCGGVYQVMVOFE-OAHLLOKOSA-N 377.824 2.821 30 50 GFEA O=C1[C@@H]2[C@H](C(=O)N1O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 165565038 YFZWZOUTJIYJIP-SWPIGTEOSA-N 385.845 2.822 30 50 GFEA Cc1cc(C2(C(=O)N3CCC[C@](C#N)(c4ccccn4)C3)CCOCC2)on1 862166043 QRKVIMHQAGCGEJ-HXUWFJFHSA-N 380.448 2.510 30 50 GFEA N#C[C@@H]1C(=O)N=C(N2CCN(c3ccc(Cl)cc3)CC2)NC12CCCCC2 6672946 RSFDCLXPJAMAHM-QGZVFWFLSA-N 385.899 2.790 30 50 GFEA C[C@@H]1CN(C(O)=Nc2nc3c(s2)CCCC3)CC[C@@H]1N1CCN(C)CC1 328922094 MIPQUXIMYXDYKI-ZBFHGGJFSA-N 377.558 2.525 30 50 GFEA Cc1cc(C#N)nc(NC[C@@H]2CN(C(=O)c3ccccc3)CC23CCOCC3)n1 888103793 ZGVJGGKLFUBXOU-GOSISDBHSA-N 391.475 2.638 30 50 GFEA C#CCN(CC1=Nc2ccccc2S(=O)(=O)N1)Cc1ccc2ccccc2n1 2325883796 SXVMMLUHLYPZPP-UHFFFAOYSA-N 390.468 2.692 30 50 GFEA C#CCCC1(CCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)N=N1 2325894708 JPZMJINKILGGEH-UHFFFAOYSA-N 389.463 2.731 30 50 GFEA CCOC(=O)COc1c(OC)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(C)=O 4196587 BAJCIAHNYFNFMC-INIZCTEOSA-N 396.827 2.507 30 50 GFEA N#Cc1c(NC(=O)Cn2cc(I)cn2)sc2c1CCC2 1432677 VHJGXVWWDUNEJX-UHFFFAOYSA-N 398.229 2.548 30 50 GFEA N#Cc1cccc(CN2CCC[C@@]3(CCC(=O)N(CCc4c[nH]cn4)C3)C2)c1 91895711 MJWISTGUUGPSRE-JOCHJYFZSA-N 377.492 2.729 30 50 GFEA COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CC#Cc3ccccc3)C2)cc1 12579126 DABCHVHYAQAHDQ-FQEVSTJZSA-N 398.528 2.737 30 50 GFEA N#Cc1cccc(N2CCC[C@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)n1 1857700560 WRDLUCMRLNNJRT-QFIPXVFZSA-N 384.443 2.995 30 50 GFEA CC1CCN(c2ccc(/C(O)=N/[C@@H]3CCCN(c4ccnn4C)C3=O)cn2)CC1 330135680 HIKNJDSLDXJPIH-QGZVFWFLSA-N 396.495 2.552 30 50 GFEA CCCCCCCn1c(N/N=C\c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 102296262 BMYLMZOTHKLTNC-BKUYFWCQSA-N 398.467 2.545 30 50 GFEA Cc1cc(C)c(C#N)c(N2CC[C@@]3(CCCN(Cc4cccnc4)C3=O)C2)n1 426404229 JWFWMDZQXFSFKH-QFIPXVFZSA-N 375.476 2.984 30 50 GFEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](N(C)Cc1cccc(OC)c1)C2 14537062 LVJYTBUKNNQHER-KRWDZBQOSA-N 382.508 2.769 30 50 GFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)Cc1ccccc1)C2 14751829 GQRPGAMUVLGQKE-IBGZPJMESA-N 394.519 2.531 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc3nn[nH]c3c2)C1 1857715754 GLYWVBMJHGLYFZ-OAHLLOKOSA-N 391.431 2.769 30 50 GFEA Cc1c(C#N)c(N2C[C@@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CO)nc2ccccc12 1857719083 DLTVYEXCKYYOSY-VDEHWKIFSA-N 385.467 2.988 30 50 GFEA COc1ccc(NC(=O)[C@@H]2CCCN2c2nnc3c(c2C#N)CCCC3)cc1 2325802136 KSAYXXQONAGCOY-IBGZPJMESA-N 377.448 2.843 30 50 GFEA CCOC(=O)N1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1 1220940 OEIVGBSEOUYMRK-UHFFFAOYSA-N 384.476 2.648 30 50 GFEA Cc1ccc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 151732051 UJNDLDAHSXEEEF-UHFFFAOYSA-N 393.262 2.677 30 50 GFEA CC(=O)[C@@H]1[C@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 15023870 DLACZKJZAFQYSH-HUUJSLGLSA-N 392.846 2.687 30 50 GFEA Cc1c(C(=O)/N=C(\N)NC2CCCCCCC2)cc([N+](=O)[O-])cc1[N+](=O)[O-] 43190956 RRXUMCHASCHXSR-UHFFFAOYSA-N 377.401 2.969 30 50 GFEA CC(C)C(=O)N1CCC(C(=O)N2CC[C@H](B3OC(C)(C)C(C)(C)O3)C2)CC1 1776007412 AUPSJSRAPSXOHV-INIZCTEOSA-N 378.322 2.576 30 50 GFEA C=CCCC(=O)N1CC[C@]2(CO[C@H](CNC(=O)c3cn(C)c4ccccc34)C2)C1 1775997662 OQUJRLUNXPHQOQ-GAJHUEQPSA-N 395.503 2.882 30 50 GFEA CCC[C@H](C)C(=O)N1CC[C@]2(C1)c1ncn(C)c1CCN2C(=O)C#CC(C)(C)C 2325777010 YCAGTAOPQXINBS-SBUREZEXSA-N 398.551 2.718 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@]3(CCC(=O)N(Cc4ccncc4)C3)C2)cc1 82106782 OVAQCQFRQXLOTC-QHCPKHFHSA-N 388.471 2.998 30 50 GFEA N#Cc1ccc(NC2CCN(C(=O)c3cccc(OCC(F)F)n3)CC2)nc1 170597675 RWMZXUFVXFDSTG-UHFFFAOYSA-N 387.390 2.709 30 50 GFEA C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 14753174 LCEXFJCYKNMFQA-SFHVURJKSA-N 386.540 2.543 30 50 GFEA Cc1occc1C(=O)NC[C@H]1[C@H]2CN(Cc3cccc(C#N)c3)C[C@]23CC[C@H]1O3 1857721052 XHWYOUVPRXLPRP-ZZLPTCMGSA-N 391.471 2.869 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(C)C)cc1 100494883 OKQAJGCEGJXFPL-FQEVSTJZSA-N 384.476 2.910 30 50 GFEA CCN(CC)C[C@H](O)COc1ccc(CN2CCC(C)(C#N)CC2)cc1OC 95505702 OZJFKJICRPGSRE-IBGZPJMESA-N 389.540 2.902 30 50 GFEA CC(=O)N1CCC(CNS(=O)(=O)c2sc3ccc(C#N)cc3c2C)CC1 594755284 UZFTVFIOKSPUBS-UHFFFAOYSA-N 391.518 2.618 30 50 GFEA C#CCOc1cc(C(=O)N(C)C[C@@H]2CC(=O)N(C3CCCC3)C2)ccc1OC 952959909 FQHDYCRMQJNZJV-INIZCTEOSA-N 384.476 2.570 30 50 GFEA N#Cc1cc(N2CCC([C@@H](O)c3ncc[nH]3)CC2)nc2ccc([N+](=O)[O-])cc12 170606527 HNOZTPYWOYNRLR-GOSISDBHSA-N 378.392 2.688 30 50 GFEA C#CCN(CC=C)Cc1ccc(OC[C@@H](O)CN2CCCCCC2)c(OC)c1 14969104 WFLYXCDEPACFKA-NRFANRHFSA-N 386.536 2.932 30 50 GFEA C=CCn1c(SCC(=O)CC(=O)OCC)nc2sc(C)c(C)c2c1=O 2684817 XPXWPHDJZWFAIH-UHFFFAOYSA-N 380.491 2.875 30 50 GFEA COc1cccc(C(=O)NC[C@H]2CCCN(c3cc(C#N)ccn3)C2)c1OC 95501520 XLUOEXLOEKCGJB-MRXNPFEDSA-N 380.448 2.617 30 50 GFEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@@H](c2nccn2CC2CCC2)C1 95497225 PHRQOGODXVXCAB-MRXNPFEDSA-N 379.464 2.984 30 50 GFEA NC(=N\C(=O)c1ccc(Cl)c(Cl)c1)/N=c1\[nH]c(=O)c2ccccc2s1 13000219 MAKYFWVJPOUJEC-UHFFFAOYSA-N 393.255 2.952 30 50 GFEA CC(C)(C)OC(=O)N1CCC[C@H](C(O)=NN=C(O)c2cnn3cccnc23)C1 328589783 BUQSIEQSEUQMEH-LBPRGKRZSA-N 388.428 2.553 30 50 GFEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN([C@H](C)C(=O)N(C)C)C1 328607521 WEMAOJNXVRCSDB-IAGOWNOFSA-N 397.523 2.853 30 50 GFEA N#Cc1cccnc1N1CCC(Nc2cc(C(=O)N3CCCC3)ccn2)CC1 1704303615 LWFJGMMBNWEZCV-UHFFFAOYSA-N 376.464 2.665 30 50 GFEA C[C@]12CC[C@@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530160 JPIDFRQBAGAXJM-PULAGJIDSA-N 386.488 2.703 30 50 GFEA biogenic CN1C(=O)C[C@@H](C(=O)Nc2nc3c(C#N)cccc3n2C)[C@@H]1c1ccc(F)cc1 2325729504 SWCNRLVNEWJOHZ-BEFAXECRSA-N 391.406 2.742 30 50 GFEA C#CCCC1(CCC(=O)N2CCNC(=O)[C@@H]2c2cccc3c2OC(C)(C)C3)N=N1 2325900398 WXWFEBNLQDJNEN-SFHVURJKSA-N 394.475 2.755 30 50 GFEA Cc1c(C)n(CCCO)c2ncn3nc(CO/N=C\c4ccccc4)nc3c12 65362254 AWGQXXZUTRXTDC-JJFYIABZSA-N 378.436 2.629 30 50 GFEA CCc1noc(-c2ccc(C)c(N=C(O)N3CC[C@H]4OCCN(C)[C@@H]4C3)c2)n1 329030063 PIVXGAWAYCBFGR-IAGOWNOFSA-N 385.468 2.558 30 50 GFEA COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O 36247109 CTESQEDXBDQVGC-QGZVFWFLSA-N 383.360 2.663 30 50 GFEA Cc1cccn2cc(COc3ccc(CN[C@H]4CCCN(O)C4=O)cc3)nc12 895165284 LGNBIKPPGPTDBK-IBGZPJMESA-N 380.448 2.692 30 50 GFEA C=CCN1C[C@H](C(=O)N2CCCN(Cc3ccc(F)c(Cl)c3)CC2)CC1=O 1529161216 CMKSIVLQJBQFFP-MRXNPFEDSA-N 393.890 2.548 30 50 GFEA CC1(C)C[C@@H](S(C)(=O)=O)CN1C(=O)C1(c2ccc(F)c(C#N)c2)CCCC1 1875405832 PGCSHIXNQPUNJG-MRXNPFEDSA-N 392.496 2.933 30 50 GFEA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCCC#N)c3ccccc32)c(OC)c1 2880771 TVNGXBHTTQKCIP-QFIPXVFZSA-N 394.427 2.815 30 50 GFEA C[C@H]1CN(C2CCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)CC2)C[C@@H](C)O1 252485655 HBELESGDEGZLIB-HDICACEKSA-N 384.520 2.523 30 50 GFEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1O 1215966 QOHUJNAJUYPKQA-RQZCQDPDSA-N 399.266 2.784 30 50 GFEA O=C(C[n+]1cc(O)on1)N1CCc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1 15063162 VFNIACMIQUPACR-NRFANRHFSA-O 381.456 2.855 30 50 GFEA N#Cc1cc(CC(=O)NC[C@H]2NCCc3sccc32)ccc1Br 2325810526 PHRCQTVVLXJLLD-OAHLLOKOSA-N 390.306 2.928 30 50 GFEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 860919 DMYAIMOQCSZRNQ-DZGCQCFKSA-N 380.238 2.913 30 50 GFEA CC[C@H](C)Oc1c(CN2CCN(c3nccnc3C#N)CC2)cccc1OC 55401615 ZKDQAYLHIFBAME-INIZCTEOSA-N 381.480 2.856 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCC(N3CCC[C@H](C(=O)NC4CC4)C3)CC2)n1 71750955 KPNJPYDSTVADEZ-KRWDZBQOSA-N 381.524 2.530 30 50 GFEA Cc1cccc(S(=O)(=O)CCCO/N=C(\N)CN2[C@H](C)CCC[C@H]2C)c1 253430734 SAEPGKZOPYDAKE-IAGOWNOFSA-N 381.542 2.711 30 50 GFEA COc1nccc(-c2cccc(C(=O)N3[C@H]4CC[C@@H]3CCN(C)C4)c2)c1C#N 299763520 XJPNSTXTJKQKJK-MSOLQXFVSA-N 376.460 2.938 30 50 GFEA CCOC(=O)c1ccc(N(C[C@H]2CO2)S(=O)(=O)c2ccc(C)cc2)cc1 1712565 LIIATWHEFUPOBI-KRWDZBQOSA-N 375.446 2.766 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1 4311188 ZRZZTGVXWBHFBJ-GOSISDBHSA-N 383.400 2.626 30 50 GFEA biogenic CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2cc(F)ccc2C#N)CC1 328644595 RXGFJXMIQOEOCZ-NRFANRHFSA-N 381.455 2.891 30 50 GFEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN([C@@H](C)C(=O)N(C)C)C1 328607520 WEMAOJNXVRCSDB-DLBZAZTESA-N 397.523 2.853 30 50 GFEA COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@]12C#N 3639012 ZHHDGKXVWDXDGN-GIVPXCGWSA-N 388.427 2.700 30 50 GFEA C[C@@H]1CN(C(=O)[C@@H]2CCCN2C(O)=Nc2ccc3c(c2)OCCO3)CC[C@H]1C 329058678 MWRLADODYBMVFU-INMHGKMJSA-N 387.480 2.972 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1ccccc1 5593804 BREFTWZJXHHXMI-LJQANCHMSA-N 388.427 2.947 30 50 GFEA N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc(Br)c1 4810293 ISDAHXPQTKZKAB-UHFFFAOYSA-N 378.182 2.764 30 50 GFEA Cc1c([C@@H]2[C@H](/C(O)=N/[C@H]3[C@@H]4c5ccccc5CC[C@H]43)CC(=O)N2C)cnn1C 330352528 NKQWDQSQVIOJHI-VQDSBOJYSA-N 378.476 2.933 30 50 GFEA N#Cc1ccc(N2CC[C@H](C(=O)N[C@@H]3[C@H]4CCO[C@@H]4C34CCCC4)C2)c(F)c1 332806563 KXHUWQFGOMNKPJ-FIYPYCPBSA-N 383.467 2.988 30 50 GFEA C#CCN(CC=C)C(=O)c1cc(OC)ccc1OC1CCN(C(=O)C2CC2)CC1 11662676 BHVKLCYSYKMVOG-UHFFFAOYSA-N 396.487 2.736 30 50 GFEA C#CCCC1(CCNC(=O)CCc2c(C)nc3c(c(OC)nn3C)c2C)N=N1 2325891159 USZKVELCDVBSPO-UHFFFAOYSA-N 382.468 2.608 30 50 GFEA CCc1cc(C#N)ccc1NC(=O)c1cccc(CN2CCOC[C@H]2CO)c1 67643555 PBSHDIAQMXTORW-HXUWFJFHSA-N 379.460 2.566 30 50 GFEA CN(CCC#N)C(=O)CCN1CCO[C@@H](c2ccc(Br)cc2)C1 131278861 HLCGAPZZFHNEDF-MRXNPFEDSA-N 380.286 2.585 30 50 GFEA C#CCCC1(CCC(=O)N(CCN(C)C)Cc2nc(O)c3ccccc3n2)N=N1 2325892369 KZCIOJYPHBLJFP-UHFFFAOYSA-N 394.479 2.581 30 50 GFEA CN1CCN(C(O)=Nc2nc3c(s2)CCCC3)C[C@H]1c1nc(C2CC2)no1 328954117 MTBFRSRGPQFAQA-ZDUSSCGKSA-N 388.497 2.817 30 50 GFEA Cc1c(C(F)(F)F)nn(C)c1NC(=O)N1CC[C@H](Oc2ccc(C#N)cn2)C1 297070510 DKCWSJVYTSJSIZ-LBPRGKRZSA-N 394.357 2.699 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1 5045157 KOMBQMRNCMGUIA-SFHVURJKSA-N 382.416 2.623 30 50 GFEA C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C1=O 13615996 CYKPVHTVEHRXNF-XNTDXEJSSA-N 381.344 2.811 30 50 GFEA C/C(=N\N=c1[nH]ccn(C)c1=O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1 1875253968 FOPSEDVLXGVTDC-LPYMAVHISA-N 378.388 2.529 30 50 GFEA CN1CCC(c2ncc(C(=O)N3CC[C@@H](Cc4ccc(F)c(C#N)c4)C3)[nH]2)CC1 2325797010 QZPFUGGXTNNUQJ-INIZCTEOSA-N 395.482 2.934 30 50 GFEA C#CCCC1(CCC(=O)N(Cc2ccccc2)C[C@@]2(O)CN3CCC2CC3)N=N1 2325892763 AZCDEIIUZVYWDJ-QFIPXVFZSA-N 394.519 2.828 30 50 GFEA C#CCCC1(CCC(=O)N2CCNC(=O)[C@H]2c2cccc3c2OC(C)(C)C3)N=N1 2325900397 WXWFEBNLQDJNEN-GOSISDBHSA-N 394.475 2.755 30 50 GFEA Cc1sc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)c(C#N)c1C 1215580 KAXAUPAVMGXRQJ-UHFFFAOYSA-N 384.486 2.558 30 50 GFEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccnc1 4384686 XEVYWIBSEIDEIQ-UHFFFAOYSA-N 395.444 2.955 30 50 GFEA CCOC(=O)c1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1 100217824 QTNBJHQAJZJYDY-HEHNFIMWSA-N 395.375 2.962 30 50 GFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)c3c(C)nc4ccnn4c3[C@@]12C 253413251 UGVKFVJDNIQJMT-NRFANRHFSA-N 391.383 2.739 30 50 GFEA biogenic N#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCC2 19594244 OIXXVTLALOIFRP-UHFFFAOYSA-N 375.476 2.982 30 50 GFEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCC(=O)O 19910741 WCNPJFTZMBOKCF-LJQANCHMSA-N 385.416 2.681 30 50 GFEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N/N=C/c2ccccc2)NC1=O 8169295 IUZOFEDRCNUAJF-DORSJAEJSA-N 382.445 2.646 30 50 GFEA CC(C)(C)C#CC(=O)N(Cc1ccccc1)[C@@H]1CN(C(=O)c2ccoc2)C[C@H]1O 1775996834 KCVSLKKOKGDYRX-WOJBJXKFSA-N 394.471 2.543 30 50 GFEA CCOc1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OCC 245226799 LITUUQLAJMCTDO-HXXCKNJQSA-N 380.444 2.871 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 19582789 ZBDVBFIPGYHCMX-GOSISDBHSA-N 395.415 2.735 30 50 GFEA CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118913737 FAOZLTXFLGPHNG-OVFHEEEESA-N 376.468 2.923 30 50 GFEA CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCOCC1 633647 NRXDLVATRVDMOE-UHFFFAOYSA-N 392.459 3.000 30 50 GFEA CC(=O)N(Cc1ccsc1)[C@H]1CC12CCN(C(=O)c1ccc(C#N)[nH]1)CC2 275703330 NRJNHUDASLCBNY-SFHVURJKSA-N 382.489 2.991 30 50 GFEA C#CCOc1ccc(/C=C2\SC(=S)N(CCOC)C2=O)cc1OCC 13940611 KBVDGWPBJOQOFZ-VBKFSLOCSA-N 377.487 2.945 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1cccnc1)C2 14531029 KNIQFUCQWVQPLF-GOSISDBHSA-N 379.508 2.737 30 50 GFEA Cn1c(O)nnc1[C@H]1[C@H](C2CC2)CCN1c1ncc(Br)cc1C#N 1857531352 MCQJTGOJTVAZPP-QWHCGFSZSA-N 389.257 2.527 30 50 GFEA O=C1CCCC2=C1[C@H](c1ccccc1C(F)(F)F)c1c([nH]c(=O)[nH]c1=O)N2 921408 NBLSGZBSOOILHO-LBPRGKRZSA-N 377.322 2.647 30 50 GFEA Cc1csc(CCCCNC(=O)C2CCN(c3oc(C)nc3C#N)CC2)n1 170607999 VNBJHMUSYFYGSH-UHFFFAOYSA-N 387.509 2.975 30 50 GFEA O=C1[C@H](N/C(O)=N/[C@@H]2CCN3CCCC[C@H]23)CCN1c1ccc(F)c(Cl)c1 329474271 NMVIPZGSESKEJL-BRWVUGGUSA-N 394.878 2.715 30 50 GFEA Cc1cccc(OS(=O)(=O)/N=C(\O)OC[C@H]2CCCN3CCCC[C@H]23)c1 36034661 RNTSHHDUKIWVND-NVXWUHKLSA-N 382.482 2.814 30 50 GFEA C[C@@H]1C[C@@H]1N1C[C@H](/N=C(/O)c2cncc(-c3ccc4c(c3)CCO4)c2)CC1=O 330330331 NFSBLUKKJHRJKI-ZNOIYHFQSA-N 377.444 2.997 30 50 GFEA Cc1cnc(CN2C[C@@]3(CCCN(c4nc(C)ccc4C#N)C3)CCC2=O)cn1 77540592 ADWQRAALSDOVIW-QFIPXVFZSA-N 390.491 2.769 30 50 GFEA CC(C)(C)OC(=O)N1CCN(CC(=O)N[C@H](c2ccccc2)C2CC2)[C@H](C#N)C1 230169246 JHRFDBGTFASKQE-UYAOXDASSA-N 398.507 2.699 30 50 GFEA C#CCCC1(CCNC(=O)c2cnn3c2OC[C@H](OCc2ccccc2)C3)N=N1 2325899960 GHWPTVOMNDSSQI-QGZVFWFLSA-N 393.447 2.556 30 50 GFEA N#CC1(c2ccc(C(=O)N[C@H]3C[C@H](Cn4cc(Cl)cn4)C[C@@H]3O)cc2)CC1 1857531349 LYJAQHMTLUWBTG-KKXDTOCCSA-N 384.867 2.661 30 50 GFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC2CCCCC2)c1=O 20293931 PSVMGZVLIFBZIM-UHFFFAOYSA-N 393.487 2.875 30 50 GFEA COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1 4996852 IBVPYYKSGWUZMA-KGENOOAVSA-N 397.483 2.535 30 50 GFEA CC(C)(C)OC(=O)N[C@@H](Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)O 170006163 GMQUGRKNWMSIGK-HNNXBMFYSA-N 391.273 2.506 30 50 GFEA COc1ccc(-c2cc(N3CC[C@H](NC(=O)c4ccc(C#N)cc4)C3)[nH]n2)cc1 169759556 QFNMDKDLNLZLDK-SFHVURJKSA-N 387.443 2.966 30 50 GFEA COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)NC2=O)c(OC)c1 12420040 QXHPMWQIVLUHNI-MRXNPFEDSA-N 385.445 2.952 30 50 GFEA C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(O)cc1 100062496 ULZCWKXWIFKSNM-SVZNOHIVSA-N 382.445 2.706 30 50 GFEA NC(=O)C1(/C=N/C2CCN(Cc3c(F)cccc3Cl)CC2)CCOCC1 253433148 SRSOBJZWFBPWBA-YDZHTSKRSA-N 381.879 2.796 30 50 GFEA C=CCN1CCC[C@H]1C(=O)N[C@@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1 1857730318 QNHOCOIKYGYQFU-FUMNGEBKSA-N 389.927 2.621 30 50 GFEA N#Cc1cnc(N2CCCC[C@@H]2CNC(=O)c2ncc3ccccn23)c(F)c1 1875333839 NKYZXQCSSUGFAZ-MRXNPFEDSA-N 378.411 2.529 30 50 GFEA C#CCCC1(CCNC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)N=N1 2325891000 LGUQQNNGXRZZEX-MRXNPFEDSA-N 376.407 2.801 30 50 GFEA C=CCC(C)(C)CN1C[C@@H](C(=O)O)C2(CCN(C(=O)CCOCC)CC2)C1 1857699272 KHOLGRYMCXMZRO-KRWDZBQOSA-N 380.529 2.641 30 50 GFEA CCSCCC(=O)NC[C@@]1(C)CN(c2snc(Cl)c2C#N)CCO1 1775992598 UNHYYZNAKDSCDP-HNNXBMFYSA-N 388.946 2.523 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H](C)NC(=O)Cc2cccc3ccccc23)N=N1 2325891031 MFTBQCHUYBLRKS-MRXNPFEDSA-N 376.460 2.969 30 50 GFEA COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)O 4196359 RPKZPIJCYDUSND-HXUWFJFHSA-N 396.399 2.513 30 50 GFEA N#Cc1cccc(NC(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2cscn2)C3=O)c1 95520262 CXSNYFNSIQYHAS-WMLDXEAASA-N 381.461 2.670 30 50 GFEA CN([C@@](C)(C#N)C1CC1)S(=O)(=O)c1cccc(I)c1 170609167 FUXBIGYEZIITQP-ZDUSSCGKSA-N 390.246 2.604 30 50 GFEA O=C1c2ccccc2C(=O)N1CCC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4013269 RUNURGQINATOQX-DJKKODMXSA-N 397.347 2.977 30 50 GFEA COC1=CC(=O)C[C@H](C)[C@@]12Oc1c(Cl)c(OC)c([N+](=O)[O-])c(OC)c1C2=O 71769619 ZWTQIDRBERUTBW-BWKAKNAASA-N 397.767 2.719 30 50 GFEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OC 1173020 YOAMXRQXPZXCTA-LICLKQGHSA-N 399.266 2.779 30 50 GFEA CN(C)/C=N/S(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl 13142651 WPCZZAJMTKIWKH-UFWORHAWSA-N 380.779 2.823 30 50 GFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1OC 19772560 ISQFSVDCWYMJNY-LJQANCHMSA-N 387.432 2.853 30 50 GFEA C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=N/Nc2ccccc2)C[C@@H](C)O1 4738089 LHSFHXDFEVOZOC-BMVIAVEASA-N 377.448 2.754 30 50 GFEA C=CC(=O)N1CCC(C(=O)N[C@](C)(c2ccc(C#N)cc2)C(F)(F)F)CC1 1875382428 AOLIXJVEYVUARS-GOSISDBHSA-N 379.382 2.877 30 50 GFEA N#Cc1cccc(N2CCC[C@@]3(CCC(=O)N(CCc4ccccn4)C3)C2)n1 77386355 PYJUDNXNEHZPQL-JOCHJYFZSA-N 375.476 2.800 30 50 GFEA N#Cc1cccc(-c2ccc(C(=O)N3C[C@H](O)[C@@H](N4CCCCC4)C3)cc2)c1 426656904 HHNMOYKWHJFZKX-VXKWHMMOSA-N 375.472 2.896 30 50 GFEA C[C@H](Sc1ccnc2cc(Cl)ccc12)C(=O)N[C@H]1CCCN(O)C1=O 848136872 SXCSHSXSHPNIQI-GWCFXTLKSA-N 379.869 2.865 30 50 GFEA C#CCCC1(CCC(=O)N[C@](C)(C(N)=O)c2cccc(C(F)(F)F)c2)N=N1 2325892360 KWSYAMVXRCPJFM-INIZCTEOSA-N 380.370 2.878 30 50 GFEA CN(C)c1ncc2c(n1)[C@@]1(CCCN(C(=O)c3cc(F)cc(C#N)c3)C1)CC2 2356157845 TVUKGIAOMQNUQE-NRFANRHFSA-N 379.439 2.674 30 50 GFEA Cc1nc(-c2ccccc2)ncc1/C(O)=N/C[C@@H]1CN(c2nncs2)CCO1 328591300 QXQUZRISUFOKIX-OAHLLOKOSA-N 396.476 2.514 30 50 GFEA C=CCNC(=O)CSc1nc(C(F)F)cc(-c2cnn(C)c2C)c1C#N 6275656 CZJDAROSEUKUMJ-UHFFFAOYSA-N 377.420 2.994 30 50 GFEA COCc1nc([C@@H]2COCCN2/C(O)=N/[C@H](C2CCCC2)C(F)(F)F)no1 330171465 XMIXHQGFQFGLKG-WCQYABFASA-N 392.378 2.624 30 50 GFEA C=CCN1C(=O)[C@](O)(CC(=O)c2cccnc2)c2cc(Br)ccc21 1108530 YEKVZRBBUSTPPM-SFHVURJKSA-N 387.233 2.837 30 50 GFEA N#Cc1cccc(NC(=O)N2C[C@@H]3CC[C@H](C2)C(=O)N3Cc2cscn2)c1 1073309659 CXSNYFNSIQYHAS-PBHICJAKSA-N 381.461 2.670 30 50 GFEA CN(C(=O)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2)c1nccs1 328603631 GTUQMYMLMPQBHW-CYBMUJFWSA-N 396.476 2.578 30 50 GFEA C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1Cc1cnc(-c2ccccn2)nc1 82160991 GRYWDWHISCDTSY-INIZCTEOSA-N 384.443 2.648 30 50 GFEA COCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1ccc(-c3ccccc3C#N)o1)C2 95526475 XSFAQMUGFYXYNG-ZWKOTPCHSA-N 379.460 2.887 30 50 GFEA N#Cc1ccc(N2CCN(C(=O)c3cc(N4CCCC4)ccn3)CC2)c(F)c1 194517499 FZXBFQNSFFIHMB-UHFFFAOYSA-N 379.439 2.655 30 50 GFEA C=CCn1cc(CN2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)cn1 91350766 HAPFHITUIBSGPW-UHFFFAOYSA-N 379.508 2.869 30 50 GFEA COc1ccc(S(=O)(=O)NC[C@H]2CCCN(CC#Cc3ccccc3)C2)cc1 12579131 DABCHVHYAQAHDQ-HXUWFJFHSA-N 398.528 2.737 30 50 GFEA Cc1c(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc(C#N)n1C 150426829 WMMAZFFFOIATPY-UHFFFAOYSA-N 383.411 2.977 30 50 GFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCC(c4ccc(C#N)cn4)CC3)nn(C)c21 1857529251 BULNJBVBISASMQ-KGLIPLIRSA-N 379.464 2.729 30 50 GFEA CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br 2979709 TVZVFFUTNYNMED-GZTJUZNOSA-N 382.283 2.828 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)N2CC[C@](C(=O)O)(c3ccccc3)C2)c1 1506424093 HJNDLGIZOMMNNQ-HSZRJFAPSA-N 377.440 2.678 30 50 GFEA Cc1cc(C2(C(=O)N3CCC[C@@](C#N)(c4ccccn4)C3)CCOCC2)on1 862166042 QRKVIMHQAGCGEJ-FQEVSTJZSA-N 380.448 2.510 30 50 GFEA CC1(C)OB([C@@H]2CC23CCN(S(=O)(=O)c2cncs2)CC3)OC1(C)C 1875370704 ZUDMEGRVVQOZMK-GFCCVEGCSA-N 384.332 2.780 30 50 GFEA C=CCCC(=O)N1CC[C@]2(CO[C@@H](CNC(=O)c3cn(C)c4ccccc34)C2)C1 1775997665 OQUJRLUNXPHQOQ-UZUQRXQVSA-N 395.503 2.882 30 50 GFEA C=CCNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 3004491 IUZKKYBMUMEFKL-UHFFFAOYSA-N 396.871 2.972 30 50 GFEA C=CCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 4755644 FERBCCGUSNUTOP-OJNRTJSBSA-N 395.527 2.640 30 50 GFEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@H]1c1ccc([N+](=O)[O-])cc1 847025 GHBSDQCFCZFAFN-NJGYHNCTSA-N 394.383 2.565 30 50 GFEA COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1 8914273 UXRVEIZOMJYQFR-GOSISDBHSA-N 384.432 2.737 30 50 GFEA N#Cc1ccc(O[C@@H]2CCN(C(=O)Nc3ncc(C4CCOCC4)s3)C2)nc1 297336986 NUKRMCJOYWEJRB-OAHLLOKOSA-N 399.476 2.989 30 50 GFEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C\c2ccc(C)o2)NC1=O 4980167 DGABPRXXXIVIGC-RPJLVFAOSA-N 386.433 2.547 30 50 GFEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1)[C@@H]1C[C@@H]31 252428707 WENBHONYSBZUPR-VRBIWECFSA-N 387.233 2.542 30 50 GFEA CCOC(=O)N1CCN(c2oc(-c3ccc(OC)c(OC)c3)nc2C#N)CC1 1857799428 BDQAAETVTLUKOX-UHFFFAOYSA-N 386.408 2.509 30 50 GFEA CN(C)C(=O)c1ccc(CNC(=O)N2CCC(C#N)(c3ccccc3)CC2)o1 584898805 OMDKWYSCCWQSNT-UHFFFAOYSA-N 380.448 2.748 30 50 GFEA CC(C)C#CC(=O)N1CC[C@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1 952895344 UKLFAQKEHNYHPS-KRWDZBQOSA-N 378.354 2.823 30 50 GFEA CN(Cc1nc(-c2ccncc2)no1)/C(O)=N/c1nc(-c2ccccc2F)n[nH]1 23430439 JNFNBTGHJVPPIL-UHFFFAOYSA-N 394.370 2.733 30 50 GFEA CCC#CCN1C[C@H]2CN(C(=O)c3ccnn3C)C[C@@]2(CCc2ccccc2)C1 1772709084 LXIORFGXJKISMT-XUZZJYLKSA-N 390.531 2.840 30 50 GFEA COCC(=O)N1CCCN(C(=O)c2cccc(-c3ccccc3C#N)c2)CC1 426647881 FZTCLBQRQJSYNI-UHFFFAOYSA-N 377.444 2.546 30 50 GFEA CCn1c(Cn2cccn2)nnc1C1CCN(Cc2ccc(C#N)cc2)CC1 96153005 JLQRWEMRCNSOHF-UHFFFAOYSA-N 375.480 2.794 30 50 GFEA CCN(C)C[C@@H]1CCN(c2ccc(C#N)c(N3CC[C@@H](CN(C)CC)C3)n2)C1 221934273 DBJNYNFAKKSZLL-OALUTQOASA-N 384.572 2.509 30 50 GFEA C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc2ccccc2c1 15077160 YPCLPQLVZMGKOR-NRFANRHFSA-N 379.504 2.955 30 50 GFEA N#Cc1ccnc(N2CC[C@@H](O)[C@]3(CCCN(C(=O)CC4=CCCC4)C3)C2)c1 1857702977 KSRDQEDQEBSCBQ-DENIHFKCSA-N 380.492 2.633 30 50 GFEA N#Cc1ccc(S(=O)(=O)Nc2ccc(OCCc3ccccc3)nc2)cn1 135330385 PYDNPDLYGQIOMV-UHFFFAOYSA-N 380.429 2.771 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc3c[nH]nc3n2)C1 1857720393 RROUBXJSFMFEGE-HNNXBMFYSA-N 391.431 2.769 30 50 GFEA COc1ccccc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 4755667 HKXLFSKBLLTMOH-RHLNUJDMSA-N 396.472 2.954 30 50 GFEA CC(C)CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@H]1CCO 36385725 IREYIGBGHXNKIL-GOSISDBHSA-N 378.582 2.785 30 50 GFEA Cn1ncc(I)c1C(=O)Nc1sc2c(c1C#N)CCC2 671680 PZFXAVHVMQZJBV-UHFFFAOYSA-N 398.229 2.699 30 50 GFEA CCCN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)[C@H](COC)C(=O)OCC 170612000 IOOKDBNUQJNCKG-QGZVFWFLSA-N 395.887 2.830 30 50 GFEA Cc1c(C(=O)N(C)CC2CCN(Cc3ccccc3)CC2)cnc(O)c1C#N 77287835 GEGNKRGZPBABPL-UHFFFAOYSA-N 378.476 2.952 30 50 GFEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccco3)NC2=O)cc1 6351314 AADXFCCTAUJOAT-SKCQWOFPSA-N 386.433 2.629 30 50 GFEA C#CCCC1(CCC(=O)N2CC[C@@H](Oc3ccnc(CN(C)CC)c3)C2)N=N1 2325892460 OCMKRCOJGDZFKJ-LJQANCHMSA-N 383.496 2.869 30 50 GFEA N#Cc1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC2 3175392 YSDXYLWQVHEODS-UHFFFAOYSA-N 382.474 2.815 30 50 GFEA C=CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)NC2Cc3ccccc3C2)c1=O 11880491 MGTFVJBPQUANKM-OAHLLOKOSA-N 393.487 2.632 30 50 GFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 677247 OQVPVEPWRLNVGD-SFHVURJKSA-N 387.432 2.853 30 50 GFEA biogenic,in-vitro CC(C)(C)O/C(O)=N/[C@H](/C(O)=N/C1CCN(c2ccccn2)CC1)C(C)(C)O 328594890 FOBZLSQYCBZRFI-MRXNPFEDSA-N 392.500 2.876 30 50 GFEA CC(C)(C)OC(=O)N1CCC(N2CCN(C(=O)c3cccc(C#N)c3)CC2)CC1 199726278 VAYGSVBWGKKNPN-UHFFFAOYSA-N 398.507 2.716 30 50 GFEA Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1 169811075 HGLJGFMGEOLFQL-UHFFFAOYSA-N 398.293 2.881 30 50 GFEA C=C(C)Cn1nc([C@H]2CN(C)CCO2)nc1-c1ccc2c(c1)C(C)(C)C(=O)N2C 2325872548 CRPBASWYJGJJCN-GOSISDBHSA-N 395.507 2.778 30 50 GFEA CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)cc1 1172436 RQQDJWMTNMPSGL-UHFFFAOYSA-N 377.853 2.811 30 50 GFEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(OCCO)cc1 218440357 OSQMCHQZMQMHQR-UHFFFAOYSA-N 393.468 2.898 30 50 GFEA CCCN(CCC(=O)Nc1ccc(C#N)c(Cl)c1)[C@@H](COC)C(=O)OCC 170611999 IOOKDBNUQJNCKG-KRWDZBQOSA-N 395.887 2.830 30 50 GFEA N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CCC[C@@H](OC(F)F)C3)CC2)nc1 1875265814 KVUHHWLQZWZVMJ-HZPDHXFCSA-N 378.423 2.836 30 50 GFEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C1=O 2992887 SUOKTQISVLSZRV-MDWZMJQESA-N 395.820 2.872 30 50 GFEA OC(=Nc1ccc(F)cc1OC1CCOCC1)N1CCO[C@@]2(CCCOC2)C1 329313841 AUQMJJAUSACAAQ-FQEVSTJZSA-N 394.443 2.810 30 50 GFEA COc1cc(CN2CCC(C#N)CC2)ccc1OC[C@@H](O)CN(C)C(C)C 95509902 BAQPAASEASCOEQ-IBGZPJMESA-N 375.513 2.511 30 50 GFEA C[C@@H](OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 170622842 HNKIEJUITODAQU-GFCCVEGCSA-N 378.837 2.622 30 50 GFEA C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccncc1 5051521 UEBAYZZAWXJKIF-UHFFFAOYSA-N 379.489 2.977 30 50 GFEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](N[C@@H](C)c3cccc(C#N)c3)C2)c1C 1875397227 QTYSMCQBKXCSMA-QFBILLFUSA-N 392.507 2.596 30 50 GFEA COc1ccc(-c2nn3ccn(Cc4ccc(C#N)cc4)c(=O)c3c2CO)cc1 263619193 XKVBTNXZGILXAC-UHFFFAOYSA-N 386.411 2.584 30 50 GFEA CCc1nc(C#N)cc(N(CC)CCNC(=O)[C@]2(c3ccccc3)C[C@@H](F)C2)n1 2325793904 KZLBXYHJPNFYRU-VVOJOOEHSA-N 395.482 2.923 30 50 GFEA N#Cc1cccnc1-c1cccc(C(=O)NCCCCCN2CCOCC2)c1 426421146 LSABSRSUBGIGDA-UHFFFAOYSA-N 378.476 2.853 30 50 GFEA Cc1ccccc1COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 4801842 JPKYNZFPKNGIRP-LASGFXPTSA-N 397.456 2.970 30 50 GFEA Cc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@H]2CCO)o1 104454103 XFGHOQGIWVXJLX-JOCHJYFZSA-N 396.531 2.779 30 50 GFEA CN(C)c1nc2cc(NC(=O)N3CCN(c4ccc(C#N)cn4)CC3)ccc2o1 178804895 NTBKHIRSAYTIHB-UHFFFAOYSA-N 391.435 2.515 30 50 GFEA COC[C@]1(C/N=C(/O)N2CCCC23CCN(C)CC3)OCCc2ccccc21 329753738 WYHDLAPCUFYTFS-QFIPXVFZSA-N 387.524 2.575 30 50 GFEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc(OC)c1OC 18191046 VCIGPVAMUDRVOP-QGZVFWFLSA-N 384.436 2.962 30 50 GFEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(Cc2ccco2)C1=S 1125731 ANXMIAXZZCAPGA-QGZVFWFLSA-N 399.472 2.801 30 50 GFEA CC(C)c1noc(-c2cn(C3CCN(C(=O)c4cccc(C#N)c4)CC3)nn2)n1 169780313 MLFSADADPTZVAE-UHFFFAOYSA-N 391.435 2.800 30 50 GFEA C=CCC(CC=C)C(=O)NC[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncc(C(=O)OC)cn1 1775992736 UNXMLKBPICUPQZ-IDHPPYADSA-N 398.507 2.895 30 50 GFEA N#Cc1cc(C[C@H]2CCN(C(=O)c3cnc(C4CCNCC4)[nH]3)C2)ccc1F 2325792227 MYUKJXYGFVFRCN-OAHLLOKOSA-N 381.455 2.592 30 50 GFEA C=CCCCS(=O)(=O)Nc1cc(N2CCOCC2)ccc1Br 864097126 ZVTDMLDCOFJHDT-UHFFFAOYSA-N 389.315 2.994 30 50 GFEA COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 4755641 DBISSRZWYPTFQT-RHLNUJDMSA-N 396.472 2.954 30 50 GFEA C#CCOc1cc(C(=O)N(C)C[C@H]2CC(=O)N(C3CCCC3)C2)ccc1OC 952959910 FQHDYCRMQJNZJV-MRXNPFEDSA-N 384.476 2.570 30 50 GFEA C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccc(OC)cc1 4345974 LHOPYRFHPPFVGY-INIZCTEOSA-N 388.493 2.527 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccco1 95481559 TXWPIJQKYSXLSG-KRWDZBQOSA-N 378.388 2.540 30 50 GFEA COCCCN1CC2(CCC1=O)CCN(C(=O)Nc1cccc(C#N)c1)CC2 91693563 YDSSRFCRTPLXGF-UHFFFAOYSA-N 384.480 2.831 30 50 GFEA O=C1CCCC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)c1c([nH]c(=O)[nH]c1=O)N2 921416 STKHCUUMZHJHKZ-GFCCVEGCSA-N 377.322 2.647 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/C[C@@]2(C)CCCO2)[C@@H]1c1cnn(C)c1 328626360 LPQDQIPPVLHGKR-ILZDJORESA-N 377.533 2.608 30 50 GFEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1C(F)(F)F 136040848 SNJGQVOUELDYGB-UONOGXRCSA-N 395.362 2.581 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCC(CNC(=O)[C@@H]3CC(C(C)C)=NO3)CC2)n1 952969100 HKFTXAAJVKTDCL-IBGZPJMESA-N 383.496 2.704 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H](c2cccnc2)N2CCCCC2)o1 1506401760 NTXQHOUMNLDEHU-IBGZPJMESA-N 381.476 2.754 30 50 GFEA CC[C@@H](C(O)=Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1)N1CCCC1=O 329407790 BFCNJPLYIVVWMJ-INIZCTEOSA-N 393.871 2.801 30 50 GFEA C#CCCC1(CCNC(=O)c2cnn([C@@H]3CCCOC3)c2C(F)(F)F)N=N1 2325887352 JVGFOSQNSQVLEU-GFCCVEGCSA-N 383.374 2.949 30 50 GFEA O/C(=N/[C@H]1CCOc2c(F)cccc21)Nc1nc(CN2CCOCC2)cs1 328621892 XWLNEMLCQDEZLC-HNNXBMFYSA-N 392.456 2.964 30 50 GFEA CCOC(=O)COc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1 169905050 HPHRPAOKTKCCHZ-UHFFFAOYSA-N 385.063 2.690 30 50 GFEA in-vitro C=CCNC(=O)N1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1 12438718 VJLUMVANDHQGKL-UHFFFAOYSA-N 381.480 2.987 30 50 GFEA CC(=O)N1CCC[C@H](/C(O)=N/[C@@H]2CCc3nnc(-c4ccc(F)cc4)n3C2)C1 329336914 MFCXHZWYBQAJCQ-DOTOQJQBSA-N 385.443 2.614 30 50 GFEA C=CCCC(=O)NCc1nnc(SCCN(C)C)n1-c1cccc(OC)c1 12243928 ZSFSKVUDAVWSBY-UHFFFAOYSA-N 389.525 2.512 30 50 GFEA Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(C)c2cc(F)ccc21 174454700 SPWKLUFACMQTOS-UHFFFAOYSA-N 392.438 2.773 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)s1 670444656 BZTCRLHUKJLLAX-UHFFFAOYSA-N 398.528 2.917 30 50 GFEA CC1(C)OB(c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)OC1(C)C 169746482 KTVTYHREIHAMSB-UHFFFAOYSA-N 393.248 2.661 30 50 GFEA in-vitro C=CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OCC)cc1 2064896 USHQLQJETKSVMW-UHFFFAOYSA-N 388.489 2.891 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1ccccc1F 19848904 SPYYQGYGLQYWQX-DZGCQCFKSA-N 386.445 2.644 30 50 GFEA N/C(=N\OC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 13153235 UJKPWWGITLYULT-UHFFFAOYSA-N 394.181 2.600 30 50 GFEA N#Cc1ccc(C(=O)N2CCC(n3cc(-c4nc(C5CC5)no4)nn3)CC2)cc1 169777519 MOBQKGOFXLEVKX-UHFFFAOYSA-N 389.419 2.554 30 50 GFEA C/N=C(/O)CCCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 328596213 XFSVRVIIIRAPDR-UHFFFAOYSA-N 375.494 2.513 30 50 GFEA C=C[C@@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 634618 YMCKZZRYBAGYJV-LLVKDONJSA-N 390.896 2.802 30 50 GFEA Cc1ccccc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 151731980 KFJIDWJTWMCFAB-UHFFFAOYSA-N 393.262 2.677 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4o3)CC2)o1 952988356 NUAPMRZYLQWGRQ-UHFFFAOYSA-N 379.416 2.506 30 50 GFEA N#Cc1ccccc1COc1ccc(C(=O)NS(=O)(=O)CC(F)(F)F)cc1 744267601 HGOUCWBKWLQTLL-UHFFFAOYSA-N 398.362 2.759 30 50 GFEA Cn1ccnc1C(=O)[C@@H](C#N)C(=O)c1sc2cccnc2c1Br 1875346289 ZFLLLHJVZRUNFZ-QMMMGPOBSA-N 389.234 2.998 30 50 GFEA COc1ccccc1[C@@H]1CN(C(=O)c2ccc(C#N)nc2)[C@@H]2C3CCN(CC3)[C@H]12 72157262 FAGAQFFOZVSRDV-KSEOMHKRSA-N 388.471 2.664 30 50 GFEA N#Cc1ccc(CN2C[C@@H]3[C@H](CNC(=O)c4ccco4)[C@H]4CC[C@]3(C2)O4)cc1 1857726783 CEUVQCOGDYMJCB-JZJXAQOMSA-N 377.444 2.561 30 50 GFEA C=CCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 26687190 FERBCCGUSNUTOP-LERPTODRSA-N 395.527 2.640 30 50 GFEA CC(C)[C@@H](/C(O)=N/CC1(c2ccncc2)CCCC1)N1CCCS1(=O)=O 329492445 TXUBTEKVBIAISX-KRWDZBQOSA-N 379.526 2.910 30 50 GFEA CCNC(=O)c1ccc([C@@H]2CCCN2C(=O)C2=CC(=O)CC(C)(C)O2)s1 19740835 XPGKOXRZFLRSHK-ZDUSSCGKSA-N 376.478 2.813 30 50 GFEA CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1857622491 FAOZLTXFLGPHNG-LLFXMCDJSA-N 376.468 2.923 30 50 GFEA O=C(C[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccccc1F 5450564 NADLEXFDVQSSIA-VVSAQIQQSA-N 376.438 2.838 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc3c[nH]nc3n2)C1 1857720394 RROUBXJSFMFEGE-OAHLLOKOSA-N 391.431 2.769 30 50 GFEA C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1 2869164 CRZMYNJXRJKOSZ-UHFFFAOYSA-N 390.461 2.567 30 50 GFEA COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCO)cc1 100563460 NSIDLTZIMYDRKU-ACGJQVIASA-N 379.412 2.665 30 50 GFEA CO[C@@H]1CC[C@H](C(=O)N2CCC(F)(F)CC2)C[C@H]1Nc1cc(C#N)ccn1 2356165708 GXRXOTRKKBNORR-ARFHVFGLSA-N 378.423 2.807 30 50 GFEA C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 55252925 REBFTDLABFCUID-QGZVFWFLSA-N 395.425 2.597 30 50 GFEA C/N=C(/NCCc1nc(-c2cccc(Cl)c2)no1)N1CC[C@]2(CCOC2)C1 158023177 BYJBDEZKAHFUFO-IBGZPJMESA-N 389.887 2.620 30 50 GFEA Cc1cc(NC(=O)NC[C@H]2CCN(CC(F)(F)F)C2)c(C#N)cc1N(C)C 239654282 BNGMKLHRIQOISZ-CYBMUJFWSA-N 383.418 2.938 30 50 GFEA CCOCCNC(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1 888093158 YOYKRJWYKZWWML-UHFFFAOYSA-N 391.269 2.993 30 50 GFEA Cc1ccc(S(=O)(=O)N2CCCN(c3nc(C)cc(C)c3C#N)CC2)cc1 20405369 LTEQPXRHTRHFQS-UHFFFAOYSA-N 384.505 2.780 30 50 GFEA C=CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC1=S 5061554 SYJUXUWPOOWHCN-UVTDQMKNSA-N 383.385 2.668 30 50 GFEA Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)c(Cl)cc21 5355146 UBWJUDOIRZEVHI-UHFFFAOYSA-N 377.809 2.652 30 50 GFEA C=CCn1nc(C(=O)OCC)c2c1CCN(Cc1ccc(C(=O)OC)cc1)C2 14742179 KALJMYARPPLZNT-UHFFFAOYSA-N 383.448 2.591 30 50 GFEA COc1ccc(Br)cc1C(=O)ON1C(=O)c2ccccc2C1=O 1136530 NLYSKTOZJAROIT-UHFFFAOYSA-N 376.162 2.826 30 50 GFEA C=CCC1(OC)CCN(C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 67841015 UMJPZISIYPTXNR-QHCPKHFHSA-N 386.536 2.640 30 50 GFEA C=CCn1c(SCC(=O)N(CC)CC)nc(O)c(Cc2ccccc2)c1=O 15723203 CEETZHAPCFRVGN-UHFFFAOYSA-N 387.505 2.686 30 50 GFEA COc1ccc(-c2cc(N3CC[C@@H](NC(=O)c4ccc(C#N)cc4)C3)[nH]n2)cc1 169759555 QFNMDKDLNLZLDK-GOSISDBHSA-N 387.443 2.966 30 50 GFEA C=C(C)Cn1nc([C@@H]2CN(C)CCO2)nc1-c1ccc2c(c1)C(C)(C)C(=O)N2C 2325872549 CRPBASWYJGJJCN-SFHVURJKSA-N 395.507 2.778 30 50 GFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1 4978822 OFLDGSHBLRYRIS-SFHVURJKSA-N 399.399 2.666 30 50 GFEA COC(=O)c1cnn(-c2ccc(F)cc2F)c1C=NNC(=S)NC(C)(C)C 261088249 CYNLZIBKERMMOA-UHFFFAOYSA-N 395.435 2.534 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCCC[C@@H]1CN1CCOCC1 827939461 BYJHVVHPMLFGQO-LJQANCHMSA-N 382.504 2.907 30 50 GFEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(O)cc3)c2C)C(=O)NC1=S 1178248 BVMZLQNCQAYDJP-GZTJUZNOSA-N 381.457 2.612 30 50 GFEA COc1ccccc1N1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1 5481338 QQFGBYYOZVZAGU-UHFFFAOYSA-N 378.472 2.780 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H](N2CCOCC2)C23CC4CC(CC(C4)C2)C3)N=N1 1875381817 INPHLSDHWCQJHT-KTKXKACQSA-N 398.551 2.985 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/Cc2cscn2)[C@@H]1c1cnn(C)c1 328634826 UGWQMHAULYXIDW-WMLDXEAASA-N 376.530 2.696 30 50 GFEA N#Cc1ccccc1C(=O)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1 91492896 LHWVRVLPISUBIW-SFHVURJKSA-N 381.476 2.582 30 50 GFEA N#Cc1cccnc1N1CC[C@@H](O)[C@]2(CCCN(C(=O)CC3=CCCC3)C2)C1 1857699749 XJNOVTDYMLFUAR-KNQAVFIVSA-N 380.492 2.633 30 50 GFEA CC1=NN(S(=O)(=O)c2ccccc2)C(=O)/C1=N/Nc1cccc(Cl)c1 100149652 CPTPHDDLJVZUBS-XDJHFCHBSA-N 376.825 2.715 30 50 GFEA COc1ccc(-c2n[nH]c3c2[C@H](c2cc(C#CCO)cs2)CC(=O)N3)cc1 65496256 BLVJHOBPHCSDDB-HNNXBMFYSA-N 379.441 2.965 30 50 GFEA C#C[C@](C)(CC)NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl 1425895 WWMQWVVMIKYYRH-OAHLLOKOSA-N 377.293 2.775 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@H]1CCCN(c2ncc(C#N)cc2Cl)CC1 328646557 SRSKZQYXBXSOOD-KRWDZBQOSA-N 384.871 2.804 30 50 GFEA N#Cc1ccc2c(c1)nc1c3ccc(C(=O)O)c4c(C(=O)O)ccc(c(=O)n21)c43 5125441 RITWSFBPSKGAGF-UHFFFAOYSA-N 383.319 2.860 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCSCC1)C2 14749311 HUNWGCOEBLWOSP-KRWDZBQOSA-N 388.581 2.991 30 50 GFEA C=C(C)CN1CCN(C(=O)[C@@H]2CC(=O)N(c3nc4ccc(C)cc4s3)C2)CC1 1857731421 HWIJBQSEQOFXGW-MRXNPFEDSA-N 398.532 2.678 30 50 GFEA CCN(CCC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 225462267 BZDSRTWNQHEFKG-UHFFFAOYSA-N 383.901 2.503 30 50 GFEA CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 230009300 JEVKXMSVCSDQAB-XSDHEKCYSA-N 385.501 2.860 30 50 GFEA Cc1c(C(F)(F)F)nn(C)c1NC(=O)N1CC[C@@H](Oc2ccc(C#N)cn2)C1 297070504 DKCWSJVYTSJSIZ-GFCCVEGCSA-N 394.357 2.699 30 50 GFEA N/C(=N/OC(=O)c1ccccc1Cl)c1cnn2c(C(F)(F)F)ccnc12 13644469 KNGCTHNDNAISGN-UHFFFAOYSA-N 383.717 2.879 30 50 GFEA COc1c(C#N)cccc1CN1C[C@@H](CC(=O)N[C@H](C)C2CC2)OCC12CCC2 2325785436 YLXVGURTEXYLSC-OXQOHEQNSA-N 397.519 2.995 30 50 GFEA C[C@@H]1CCCN(C(=O)c2cnn3c2C[C@H](C/N=C(/O)c2cccnc2)CC3)C1 328603457 GBCDVSYCXRLUTK-HZPDHXFCSA-N 381.480 2.717 30 50 GFEA N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1 84619044 MUENOTXSRZEFJV-UHFFFAOYSA-N 380.408 2.919 30 50 GFEA in-vivo CC1(C)CC(=O)C=C(C(=O)N2CCC[C@](CO)(Cc3ccccc3F)C2)O1 12197536 PSSUTSDPLUKUFM-NRFANRHFSA-N 375.440 2.621 30 50 GFEA Cc1c(S(=O)(=O)NC2CN(c3ccncc3)C2)sc2ccc(C#N)cc12 2325859006 KLLDQSSDJPXCFW-UHFFFAOYSA-N 384.486 2.644 30 50 GFEA Cc1cccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)c1C 4987758 GUFLYWFVELVHCF-UHFFFAOYSA-N 386.458 2.910 30 50 GFEA C#CCN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21 1151832 AQIGVTQACUFDQO-LJQANCHMSA-N 384.229 2.890 30 50 GFEA Cc1ccc(C#N)c(NCc2cccnc2N2CCN(c3ccccn3)CC2)n1 67855388 UALFEJOHODGPKG-UHFFFAOYSA-N 385.475 2.990 30 50 GFEA Cc1ccc(C[C@@H](C#N)Sc2nnnn2-c2ccc3c(c2)OCCO3)cc1 116613836 CROREAANQFXOKZ-INIZCTEOSA-N 379.445 2.969 30 50 GFEA CN1C(=O)C[C@@H](C(=O)Nc2nc3c(C#N)cccc3n2C)[C@H]1c1ccc(F)cc1 2325729505 SWCNRLVNEWJOHZ-DNVCBOLYSA-N 391.406 2.742 30 50 GFEA N#Cc1c(NC(=O)[C@@H]2CC(=O)NN2Cc2ccccc2)sc2c1CCCC2 645060 MHEJITUAOCJCSB-INIZCTEOSA-N 380.473 2.743 30 50 GFEA C=CCN1CCC[C@@H]1C(=O)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1 67755319 UGCYOVSGZPWISE-MRXNPFEDSA-N 381.432 2.605 30 50 GFEA O=S(=O)(N/N=C\c1cnc2ccccc2n1)c1ccc(Br)cc1 17079871 DOHKTJJLTBSHIO-ZDLGFXPLSA-N 391.250 2.705 30 50 GFEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)CCCn1nnnc1CN1CCC(C)CC1 209190179 OHSYQCCOEXGJSK-OALUTQOASA-N 386.544 2.807 30 50 GFEA O=C1Nc2ccccc2/C1=C1\S/C(=N\S(=O)(=O)c2ccccc2)N=C1O 13757052 QFUSEKPMUWRICY-BUHFOSPRSA-N 385.426 2.798 30 50 GFEA N#Cc1cccnc1N1C[C@@H]2[C@H](CNC(=O)c3ccccc3F)[C@H]3CC[C@]2(C1)O3 1857726752 DPGUGWNPEYHDAR-ODULNIPZSA-N 392.434 2.506 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OC)c1 2894182 QFGDGEISRSGLPX-LJQANCHMSA-N 387.432 2.558 30 50 GFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(O)c(OC)c1 217722521 XWTXOZSYGMPNDB-AWEZNQCLSA-N 382.368 2.939 30 50 GFEA biogenic Cc1ccc(S(=O)(=O)OCCOCCOCCOCc2ccccc2)cc1 148105567 SULYUXLJHONROP-UHFFFAOYSA-N 394.489 2.950 30 50 GFEA C=CCN(c1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O 3105236 BXISMEJFNDQQFV-UHFFFAOYSA-N 390.461 2.908 30 50 GFEA C[C@@H](C#N)S(=O)(=O)c1ccc(N=C(O)C(=O)N2CCc3ccccc32)cc1 328596740 WZHCTXTUMGXMRA-ZDUSSCGKSA-N 383.429 2.550 30 50 GFEA N#CC1(C#N)[C@@H](c2ccc3c(c2)OCO3)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3 239212581 SZGCDSLZHBWKBN-ACZWYYKOSA-N 376.372 2.924 30 50 GFEA CCc1cc(C#N)ccc1NC(=O)N1CCN(Cc2ccccc2)C[C@@H]1CO 95499153 IRZSPKCUOSNZSE-HXUWFJFHSA-N 378.476 2.831 30 50 GFEA C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1 1129512 KTKXCRWMSMSGPD-UHFFFAOYSA-N 377.378 2.821 30 50 GFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 19939414 MXMYOQKMODGLPP-QGZVFWFLSA-N 396.355 2.566 30 50 GFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(CCC)CC1CC1)C2 14531951 BNSHVACBBVISDO-GOSISDBHSA-N 386.540 2.521 30 50 GFEA C#CCCC1(CCC(=O)N(Cc2ccccc2)C[C@H](O)c2cnn(C)c2)N=N1 2325899543 JLQVROXLFBGTFH-IBGZPJMESA-N 379.464 2.838 30 50 GFEA C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)ccc1OC 4952387 CSJCRLLUGFTOAY-AWEZNQCLSA-N 397.294 2.980 30 50 GFEA C[C@@H](c1ccc(F)cc1)N1CC[C@H](N2CCN(c3ccc(C#N)cn3)CC2)C1=O 293419821 IPSUVPLJBOVFCQ-JXFKEZNVSA-N 393.466 2.576 30 50 GFEA COc1cc(/C=N/N2CCN(c3ccccc3OC)CC2)ccc1OC(C)=O 946819 RNHRZTABPCVUIB-PXLXIMEGSA-N 383.448 2.785 30 50 GFEA C#Cc1ccc(CN2CCN(Cc3ccc(OC)cc3F)[C@@H](CCO)C2)cc1 19223748 WIDRSGSYYJIVGQ-NRFANRHFSA-N 382.479 2.884 30 50 GFEA N#Cc1ccn2c(C(=O)N[C@H]3[C@H]4CCC[C@H]4[C@H]3OCc3ccccc3)cnc2n1 1875370126 CFUZCJLRCQVHIW-KVPLUYHFSA-N 387.443 2.715 30 50 GFEA COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)ccc1O 19880444 UQHBTPDLUOCCAY-IBGZPJMESA-N 396.443 2.541 30 50 GFEA Cc1c(C#N)c(NC(=O)CN2CCC[C@]23CCOC3)n(Cc2ccco2)c1C 366948888 ZVYRISFTIHESSB-OAQYLSRUSA-N 382.464 2.811 30 50 GFEA C[C@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2CC[C@]3(O)C(=O)CF)[C@@]2(C)C=CC(=O)C=C12 257358580 VEYPPXXPHUXOLG-RMHRYSDWSA-N 376.468 2.781 30 50 GFEA CC1(C)OB(c2cc(Cl)c(Cl)c(C(=O)N3CCOCC3)c2)OC1(C)C 1772572670 TZSRTTYQUVICBE-UHFFFAOYSA-N 386.084 2.765 30 50 GFEA COC1=C(C/C=C(\C)CCC(=O)NCC[C@H](C)O)C(=O)C2=C(O)OCC2=C1C 1775996547 JSTCLWHYRVWRLV-YFTXEMMHSA-N 391.464 2.590 30 50 GFEA C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)c1=N 100627835 KJTQPCGSLXNLDD-UHFFFAOYSA-N 377.448 2.550 30 50 GFEA C[C@@H]1CN(C(O)=Nc2nc3c(s2)CCCC3)CC[C@H]1N1CCN(C)CC1 328921834 MIPQUXIMYXDYKI-GDBMZVCRSA-N 377.558 2.525 30 50 GFEA Cc1ccc(S(=O)(=O)OCC[C@@H]2CC(=O)N(C(=O)OC(C)(C)C)C2)cc1 263623033 DAHOLNGZIKVTHQ-CQSZACIVSA-N 383.466 2.874 30 50 GFEA COc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC(C)=O 19419364 QQSIELJXVVYHAI-HZHRSRAPSA-N 397.475 2.781 30 50 GFEA C=CCc1ccccc1OC[C@@H](O)CN1CCN(c2ccccc2OC)CC1 19794910 PZWBEOALGVSPLN-FQEVSTJZSA-N 382.504 2.986 30 50 GFEA C=CCC(C)(C)CN1C[C@H](C(=O)O)C2(CCN(C(=O)CCOCC)CC2)C1 1857699273 KHOLGRYMCXMZRO-QGZVFWFLSA-N 380.529 2.641 30 50 GFEA CCCN(CC#Cc1ccccc1)C(=O)C1CCN(C(=O)[C@@H]2CCCO2)CC1 55405170 SDUFOFXVUGVBNE-NRFANRHFSA-N 382.504 2.694 30 50 GFEA O=C1CCCC2=C1[C@@H](c1ccccc1C(F)(F)F)c1c([nH]c(=O)[nH]c1=O)N2 921406 NBLSGZBSOOILHO-GFCCVEGCSA-N 377.322 2.647 30 50 GFEA C#CCCC1(CCC(=O)N2CCN([C@@H]3CCN(Cc4ccccc4)C3)CC2)N=N1 2325886060 HIEOYAWNMDSRSK-OAQYLSRUSA-N 393.535 2.761 30 50 GFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCC(Oc4cccc(C#N)c4)CC3)n[nH]c21 1857528669 NADJATHCMJMDLU-KGLIPLIRSA-N 380.448 2.987 30 50 GFEA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1-n1ccnc1-c1ccccc1C#N 1857691844 YVRMHILQXRNOIO-INIZCTEOSA-N 381.461 2.584 30 50 GFEA C[C@H](Sc1ccnc2cc(Cl)ccc12)C(=O)N[C@@H]1CCCN(O)C1=O 848136873 SXCSHSXSHPNIQI-GXFFZTMASA-N 379.869 2.865 30 50 GFEA CC(C)(C)OC(=O)N[C@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)O 195843570 QEDPTINTWPOCHA-OAHLLOKOSA-N 391.273 2.506 30 50 GFEA N#Cc1ccccc1OCc1cccc(C(=O)NS(=O)(=O)c2nccs2)c1 1875261499 BOBBWXCJOIUZPP-UHFFFAOYSA-N 399.453 2.712 30 50 GFEA CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1 6420439 RKLTZKUBBBYRBV-ZDUSSCGKSA-N 384.417 2.965 30 50 GFEA N#Cc1cc(CC(=O)NC[C@@H]2NCCc3sccc32)ccc1Br 2325810525 PHRCQTVVLXJLLD-HNNXBMFYSA-N 390.306 2.928 30 50 GFEA Cc1ccc(S(=O)(=O)OCC[C@H]2CC(=O)N(C(=O)OC(C)(C)C)C2)cc1 263623032 DAHOLNGZIKVTHQ-AWEZNQCLSA-N 383.466 2.874 30 50 GFEA COc1ccc(/C=N/N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1 5101371 TUXQJGHLHDZSOD-SYQVOFSZSA-N 399.428 2.714 30 50 GFEA C=C(C)CNC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 11661130 PJFUWQOZNUGAFG-NRFANRHFSA-N 393.487 2.862 30 50 GFEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=S)cc2OC)cc1 2531490 LNJXRNPTAIGBQA-CIAFOILYSA-N 387.461 2.870 30 50 GFEA CC1(C)OB([C@@]23CCN(C(=O)c4cc5n(n4)CCCCC5=O)C[C@H]2C3)OC1(C)C 1776003278 ZEDNKIWQCOGKHL-SPLOXXLWSA-N 399.300 2.948 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N(C)Cc1ccon1)C2 14540622 OHDMJVAUKWOHIY-QGZVFWFLSA-N 383.496 2.673 30 50 GFEA COCCn1cncc1CN1CCC[C@H](COc2ccc(C#N)cc2OC)C1 1857735120 IYZUCOMSADTJTM-SFHVURJKSA-N 384.480 2.701 30 50 GFEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21 1159119 RIGTVXFTAFILMU-IBGZPJMESA-N 384.229 2.890 30 50 GFEA CCN(C)C[C@H]1CCN(c2ccc(C#N)c(N3CC[C@H](CN(C)CC)C3)n2)C1 170606598 DBJNYNFAKKSZLL-RTBURBONSA-N 384.572 2.509 30 50 GFEA C#CCCC1(CCC(=O)N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)N=N1 2325892502 PGRPPSVBSJAELY-UHFFFAOYSA-N 396.491 2.906 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 2070669 IEFRWFKZWJNZTN-LJQANCHMSA-N 385.416 2.573 30 50 GFEA Cc1ccc(C#N)cc1S(=O)(=O)NC[C@H]1CCc2nc(C(F)(F)F)cn2C1 328623436 JEAQJZQZVCHSAI-CYBMUJFWSA-N 398.410 2.623 30 50 GFEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)NC1=S 13546408 AZEKNKLBSDLZJZ-GDNBJRDFSA-N 397.412 2.976 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19582787 ZBDVBFIPGYHCMX-SFHVURJKSA-N 395.415 2.735 30 50 GFEA CN(C)[C@@H](CNC(=O)C(=O)Nc1cccc(CC#N)c1)c1ccccc1Cl 453581274 LIMHZCUTDXBLSM-SFHVURJKSA-N 384.867 2.764 30 50 GFEA Cc1nn(C)c(N2CCN(C(=O)[C@@H](Cc3ccccc3)C3CC3)CC2)c1C#N 1875274341 PVCDVOYYGWJJIM-IBGZPJMESA-N 377.492 2.518 30 50 GFEA Cc1c(S(=O)(=O)N2CCC[C@]23CCCNC3=O)sc2ccc(C#N)cc12 2356138813 QMBVARPDEZEIES-SFHVURJKSA-N 389.502 2.515 30 50 GFEA CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F 6781111 ZMBVUKSQMSSVLV-GOSISDBHSA-N 382.391 2.540 30 50 GFEA CCCc1noc(CCCC(=O)N2CCN(Cc3ccc(C#N)cc3)C[C@H]2C)n1 225610618 MMUJVDZYFSRPOS-QGZVFWFLSA-N 395.507 2.949 30 50 GFEA Cc1nc(-c2c(C)ncc3c2CCN(C(=O)c2cc(F)cc(C#N)c2)C3)no1 20820383 VHACAPNLBWZBAZ-UHFFFAOYSA-N 377.379 2.958 30 50 GFEA CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@@]35O[C@H]5[C@@H]42)C1(C)C 1772820248 WDPSZJMRQVJIBN-XSJSVABQSA-N 388.460 2.890 30 50 GFEA N#Cc1cccc(CN2C[C@@H]3[C@H](CNC(=O)c4ccco4)[C@H]4CC[C@]3(C2)O4)c1 1857717085 MAEGKQYYJTWABF-JZJXAQOMSA-N 377.444 2.561 30 50 GFEA N#Cc1cc(CC(=O)N2CCc3ccccc3[C@H](O)C2)ccc1Br 2325790574 WCMZKOACNDJNJE-GOSISDBHSA-N 385.261 2.982 30 50 GFEA N#Cc1cc(CN2CCC[C@H](NC(=O)c3nccc4[nH]ccc34)C2)ccc1F 2325808576 DNHHHLDMXDNDFE-INIZCTEOSA-N 377.423 2.968 30 50 GFEA CC[C@@H]1CCc2c(sc(NC(=O)CN3CCC4(CC3)OCCO4)c2C#N)C1 6726186 VFMNGODKPYBFBJ-CQSZACIVSA-N 389.521 2.912 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@H]1CCCN(C(O)=Nc2ccc(C)nc2)CC1 328643513 RIIJZKSDVPZNNG-IBGZPJMESA-N 382.468 2.629 30 50 GFEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)NCC(C)C)nc2c1=O 72407116 CVEMEXUUFDDTAH-UHFFFAOYSA-N 380.448 2.743 30 50 GFEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc3ccccc3n1)CCN2C 91626363 CNHJWELNFPEPDZ-QHCPKHFHSA-N 378.520 2.920 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCOC(C)C)C2 14740824 SRRKMPGXJPHOQZ-GOSISDBHSA-N 388.556 2.957 30 50 GFEA C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=N/Nc2ccccc2)C[C@@H](C)O1 4738091 LHSFHXDFEVOZOC-VQVNBVQASA-N 377.448 2.754 30 50 GFEA CSCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@@H]1Cc1ccccc1 82137553 YARYMPJJUQPNMP-SFHVURJKSA-N 379.485 2.708 30 50 GFEA C[C@H](OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 170622841 HNKIEJUITODAQU-LBPRGKRZSA-N 378.837 2.622 30 50 GFEA CC1(C)OB([C@]23CCN(C(=O)c4cc5n(n4)CCCCC5=O)C[C@H]2C3)OC1(C)C 1776003279 ZEDNKIWQCOGKHL-SZNDQCEHSA-N 399.300 2.948 30 50 GFEA C[C@H]1CN(C(=O)Nc2ccc(-n3cc(C#N)cn3)cc2)CCN1c1ccncc1 2325860036 VKJWIBCUMMABGH-INIZCTEOSA-N 387.447 2.882 30 50 GFEA COC[C@@]1(C/N=C(/O)N2CCCC23CCN(C)CC3)OCCc2ccccc21 329753737 WYHDLAPCUFYTFS-JOCHJYFZSA-N 387.524 2.575 30 50 GFEA N#CCC(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1 1857800372 QVZPLZXLMMWRTD-JTQLQIEISA-N 390.075 2.840 30 50 GFEA C=C(C)CN(CC)Cc1cnc(S(=O)(=O)C[C@@H]2CCCO2)n1CC(C)C 55099612 KZXFPRICNMTTND-SFHVURJKSA-N 383.558 2.890 30 50 GFEA C[C@@H]1CCN(C(=O)[C@@H]2CCCN2C(O)=Nc2ccc3c(c2)OCCO3)C[C@@H]1C 329058682 MWRLADODYBMVFU-VYDXJSESSA-N 387.480 2.972 30 50 GFEA N#Cc1ccc(CN2CCCN(C(=O)c3cccc(-c4ncn[nH]4)c3)CC2)cc1 158055443 YEBBZMMCXFVATN-UHFFFAOYSA-N 386.459 2.691 30 50 GFEA COc1cccc(C(=O)NC[C@@H]2CCCN(c3cc(C#N)ccn3)C2)c1OC 95501519 XLUOEXLOEKCGJB-INIZCTEOSA-N 380.448 2.617 30 50 GFEA COc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)cc(OC)c1OC 4206040 PIDSXBMFKCAGCO-KEBDBYFISA-N 378.392 2.749 30 50 GFEA O=C1/C(=N\N=c2\[nH]ccs2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 4616628 LCJOMELENPGYFD-SILNSSARSA-N 392.400 2.692 30 50 GFEA C#CCOc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OCC 13942045 BMENPVJFDZWJOW-ATVHPVEESA-N 380.375 2.698 30 50 GFEA CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 842115 INEBCABROWTEGI-MRXNPFEDSA-N 382.328 2.782 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 19789092 FLGMCHMUMMPENU-SFHVURJKSA-N 395.415 2.735 30 50 GFEA O=C1CCCC2=C1[C@H](c1ccc(C(F)(F)F)cc1)c1c([nH]c(=O)[nH]c1=O)N2 921419 STKHCUUMZHJHKZ-LBPRGKRZSA-N 377.322 2.647 30 50 GFEA Cc1cccnc1OC1CCN(S(=O)(=O)c2ccc(C#N)c(F)c2)CC1 416477354 SCUGLTPCGATOME-UHFFFAOYSA-N 375.425 2.633 30 50 GFEA OCCC#Cc1ccc(CN2CCN(CC3CCCCC3)[C@H](CCO)C2)cc1 39536968 VXJIOUQQYBJMRL-XMMPIXPASA-N 384.564 2.869 30 50 GFEA N#Cc1ccc(OCCOC(=O)c2cnn(CCO)c2-c2ccccc2)cc1 170616559 LTVUXNHJXGGREI-UHFFFAOYSA-N 377.400 2.650 30 50 GFEA C=CCOc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cccc1OC 2832814 MYRGXFHONFQZMV-JLHYYAGUSA-N 379.459 2.936 30 50 GFEA C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@](C#N)(NC(=O)OC(C)(C)C)C2)cc1 1875303103 VZMYZTKLMBEDOF-NRFANRHFSA-N 398.463 2.834 30 50 GFEA C#CCCC1(CCC(=O)N2CCC(c3nccc(-c4cnn(C)c4)n3)CC2)N=N1 2325892172 CTDZMWSHIFKZNR-UHFFFAOYSA-N 391.479 2.939 30 50 GFEA CCCCOc1ccc(/C=N/N=C(\C)c2nnn(-c3nonc3N)c2C)cc1 4188169 GTIICYBYBIIWCP-HGEIODPWSA-N 382.428 2.563 30 50 GFEA Cc1cc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)ccc1Cl 4725392 UCEFLZZHJIFDQI-UHFFFAOYSA-N 377.784 2.994 30 50 GFEA O=C(N=C1C=CC(=C(O)NC2CCCCCC2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158980 POIRQKIOEUEJRB-KRWDZBQOSA-N 393.509 2.532 30 50 GFEA N#Cc1cc(F)cc(C(=O)N2CCc3nc(Cc4ccccc4)nn3CC2)c1 2100555502 UQTVIBGWJGOZQT-UHFFFAOYSA-N 375.407 2.578 30 50 GFEA COc1ccccc1NC(=O)C[C@H]1S/C(=N/N=C/c2ccccc2)NC1=O 8169294 IUZOFEDRCNUAJF-DDLUMYACSA-N 382.445 2.646 30 50 GFEA Cc1ccc(NC(=O)C2(CNC(=O)[C@]3(C#N)CCCNC3)CCCC2)cc1C 1875292720 QRNJJUALXCOXAK-QFIPXVFZSA-N 382.508 2.812 30 50 GFEA CC(C)(C)OC(=O)NCc1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 216705735 OQACYEPDPVVQRH-UHFFFAOYSA-N 378.234 2.919 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(O)c(OC)c1 9235366 ZZHVGVYBXFDUKY-KRWDZBQOSA-N 387.388 2.527 30 50 GFEA biogenic COC(=O)[C@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2190851 IDFDZVLEBLBRIA-AYVTZFPOSA-N 389.399 2.724 30 50 GFEA CCNC(=O)c1ccc([C@H]2CCCN2C(=O)C2=CC(=O)CC(C)(C)O2)s1 19740837 XPGKOXRZFLRSHK-CYBMUJFWSA-N 376.478 2.813 30 50 GFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2)NC1=O 1177327 IGNFJLHAPOZUAP-YODDIOPGSA-N 383.429 2.662 30 50 GFEA C#CCN(CC=C)Cc1cnc(S(=O)(=O)C(C)C)n1Cc1ccccc1F 23129413 IJWPMJYIEVCLFS-UHFFFAOYSA-N 389.496 2.874 30 50 GFEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)C2(N3CCCC3)CCCC2)cc1 220418325 ZUXRASOGPIMMOC-WOJBJXKFSA-N 383.492 2.619 30 50 GFEA CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4s3)=C2N)n1 218463792 OFYFMJICUZFPOV-UHFFFAOYSA-N 383.477 2.948 30 50 GFEA N#Cc1ccc(C(=O)N2CCCN(C(=O)C[C@@H]3CCc4ccccc43)CC2)cn1 1704316135 WSIMSPDFVOZKSF-SFHVURJKSA-N 388.471 2.748 30 50 GFEA C=CCOc1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1OC 19883421 FTTLDQCVXJBYNQ-UHFFFAOYSA-N 387.432 2.841 30 50 GFEA Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O 5648517 FIFWDJRLRZTDKM-YODDIOPGSA-N 382.445 2.651 30 50 GFEA O=C1N/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)S[C@H]1Cc1ccccc1[N+](=O)[O-] 9034285 KJKDCEGSGMEFMH-ZNBBLSJYSA-N 399.388 2.667 30 50 GFEA COc1nccc(N2CCC3(CC2)CC(=O)N(Cc2ccccc2)C3)c1C#N 72448291 ABKGXUUJLXNCSH-UHFFFAOYSA-N 376.460 2.981 30 50 GFEA CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1OCC 253390234 LITUUQLAJMCTDO-XMSZVAKNSA-N 380.444 2.871 30 50 GFEA COC(=O)c1cccc(-n2c(C)cc(/C=C3\S/C(=N\C(C)=O)NC3=O)c2C)c1 1201937 MQMVUERKDQABAG-YVLHZVERSA-N 397.456 2.987 30 50 GFEA C#CCCC1(CCC(=O)N[C@@H](C)c2cccc(N3CCCS3(=O)=O)c2)N=N1 2325892514 PWISOVAZVCKTGP-HNNXBMFYSA-N 388.493 2.759 30 50 GFEA N#Cc1ccc(N2CCN(C[C@@H](O)CO[C@@H]3CCCc4ccccc43)CC2)nc1 193849338 JBNMWNIJZHIMDY-IFMALSPDSA-N 392.503 2.530 30 50 GFEA C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1 22065493 KOQIAZNBAWFSQM-UHFFFAOYSA-N 379.416 2.751 30 50 GFEA in-vitro Cc1noc(CC/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)n1 328602294 AXPFDXJEOLFJNW-YJBOKZPZSA-N 385.399 2.980 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2CCN(C(=O)Cc3ccc(O)cc3)[C@H](C)C2)N=N1 1875387530 MDNIAHVHNDNRLF-SJLPKXTDSA-N 396.491 2.644 30 50 GFEA N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(Cl)cc2)cc1 135636435 AIEHYSGHJADWJU-GBESFXJTSA-N 392.846 2.747 30 50 GFEA C[C@@H]1CCCN(c2nc(O)c3c(n2)NC(=O)[C@@H](C#N)[C@@H]3c2ccc(F)cc2)C1 253531327 HYRJVFORCTXEIJ-UGFHNGPFSA-N 381.411 2.781 30 50 GFEA C=CCNc1nc([C@]2(C)C[C@@]3(C[C@H](COCC(C)C)OC3=O)C(=O)O2)cs1 4229250 RZFJFXKWEQFWGW-ZNZDAUKMSA-N 394.493 2.878 30 50 GFEA CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl 101401210 SWKVXATYIDRWNL-SFZWNRONSA-N 379.290 2.615 30 50 GFEA COc1cc(N2CCOC(C)(C)C2)ccc1N=C(O)[C@H]1CCc2nn[nH]c2C1 328993999 VYYQUXDDECVRRW-ZDUSSCGKSA-N 385.468 2.822 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1cccc(F)c1 17320967 BGRDYKMAFKWCTO-CJNGLKHVSA-N 386.445 2.644 30 50 GFEA C[C@@H](c1ccc(F)cc1)N1CC[C@@H](N2CCN(c3ccc(C#N)cn3)CC2)C1=O 293419825 IPSUVPLJBOVFCQ-OXJNMPFZSA-N 393.466 2.576 30 50 GFEA COCc1cc(=O)[nH]c(N/C(=N\C(=O)c2ccccc2)Nc2ccccc2C)n1 18210459 RBHNILHCPCIRFK-UHFFFAOYSA-N 391.431 2.945 30 50 GFEA CN1CCO[C@H](C/N=C(/O)[C@@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)C1 328665133 BZZMEYYJFQBXNF-OLZOCXBDSA-N 386.279 2.633 30 50 GFEA Cc1cccc([C@H](CC(=O)N2CC[C@@H](Nc3cccc(C#N)c3)C2)NC(N)=O)c1 1875268013 PPJYTUYFPIAOES-UXHICEINSA-N 391.475 2.679 30 50 GFEA Cc1cc(N(Cc2cc(Cl)n(C)n2)S(=O)(=O)c2cccc(C#N)c2)no1 2325819766 PKHFLDWANJAJJJ-UHFFFAOYSA-N 391.840 2.637 30 50 GFEA CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Br)cc1 860918 DMYAIMOQCSZRNQ-ZFWWWQNUSA-N 380.238 2.913 30 50 GFEA N#Cc1ccnc(N2C[C@@H]3[C@H](CNC(=O)CC4CCCC4)[C@H]4CC[C@]3(C2)O4)c1 1857721400 NALJEKUBTQEBNA-JZJXAQOMSA-N 380.492 2.634 30 50 GFEA C[C@H]1C(=O)Nc2cc(C(=O)N3CC[C@H](Nc4cccc(C#N)c4)C3)ccc2N1C 2325757500 NATZTQIHOPFIBF-KSSFIOAISA-N 389.459 2.662 30 50 GFEA COc1ccc(CCN/C(=N\c2ccccc2)S[C@H]2CC(=O)NC2=O)cc1 100566056 FXTFNCIKBFEENC-KRWDZBQOSA-N 383.473 2.663 30 50 GFEA C=CCN/C(=N/Cc1cccc(C(F)(F)F)c1)[C@H](C#N)S(=O)(=O)C1CC1 225503460 BBRLCQXEWRKATR-HNNXBMFYSA-N 385.411 2.849 30 50 GFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccccc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C1 100724928 CLJNOVYGQFYBJS-WHEYUBKSSA-N 377.356 2.996 30 50 GFEA C=CCC[C@@H](CN(C)C1CCN(C)CC1)Oc1cc(-n2cccn2)nc(C)n1 67431868 WESIFVVDLODWKS-IBGZPJMESA-N 384.528 2.710 30 50 GFEA N#Cc1ccccc1N1CCN(C(=O)CCCOCc2ccccc2)CC1=O 82096174 QXGGPKIUTHQBAV-UHFFFAOYSA-N 377.444 2.730 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccco1 95545589 TXWPIJQKYSXLSG-QGZVFWFLSA-N 378.388 2.540 30 50 GFEA COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C 13657220 CYNLZIBKERMMOA-AWQFTUOYSA-N 395.435 2.534 30 50 GFEA in-vitro C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cccc(OC)c1)C2 19219957 FTSKIFQIIFEFDS-SFHVURJKSA-N 394.519 2.961 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@]23CCCN(Cc2ccccn2)C3=O)c(F)c1 2356161106 GNCHMLDSHIMEML-QFIPXVFZSA-N 392.434 2.890 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)NC2CCN(C3CCSCC3)CC2)c1 1506403378 QSZYEPQKRPDEFO-UHFFFAOYSA-N 386.561 2.899 30 50 GFEA N#Cc1cc2c(nc1N1CCN(Cc3ccsc3)[C@@H](CCO)C1)CCCC2 72431909 UVRQRTICBGBFHT-IBGZPJMESA-N 382.533 2.967 30 50 GFEA O=[S@+]1(O)C[C@H]2NC(=S)N(c3ccc(Br)cc3Cl)[C@@H]2C1 334158663 ZWEPATAURALTRK-PSASIEDQSA-P 382.712 2.520 30 50 GFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2cccc(OCc3ccccc3)c2)NC1=O 1151884 HZNMIWMTFVMNCX-YODDIOPGSA-N 383.429 2.662 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 19789024 LZLSKIWGOKHXFI-HXUWFJFHSA-N 393.487 2.893 30 50 GFEA CCN(CC)C(=O)CNC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1 804297177 LFEMGZHMEFXYCA-UHFFFAOYSA-N 390.915 2.803 30 50 GFEA Cc1cccn2cc(COc3ccc(CN[C@@H]4CCCN(O)C4=O)cc3)nc12 895165286 LGNBIKPPGPTDBK-LJQANCHMSA-N 380.448 2.692 30 50 GFEA CN(C)c1ccc(N[C@H]2CCCN(/C(O)=N/CCc3cccnc3)CC2)cn1 328639049 PJOBOVZRGHQOBY-SFHVURJKSA-N 382.512 2.966 30 50 GFEA Cc1nc(N2CCOC[C@H]2c2ncn(CC(F)(F)F)n2)c(Cl)cc1C#N 292779423 XGZPNOULWJRVPN-LBPRGKRZSA-N 386.765 2.647 30 50 GFEA C=C1CC(C(=O)N(Cc2cn([C@@H](Cc3ccccc3)C(=O)O)nn2)CC2CC2)C1 1875356427 VFSPKBIUYKLNNC-FQEVSTJZSA-N 394.475 2.851 30 50 GFEA Cn1cc(CN[C@@H]2C[C@H](Cn3ccnc3-c3ccccc3)C[C@H]2O)cc1C#N 1875398764 DRKVSTFYIYZIOI-ZLGUVYLKSA-N 375.476 2.690 30 50 GFEA COc1ccc(C(=O)O/N=C(\N)c2cccc(Br)c2)cc1OC 4833315 NMTUUOQUFNNPOF-UHFFFAOYSA-N 379.210 2.944 30 50 GFEA Cc1ccc(C#N)c(N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1 71760852 VPDOWQDJBNMQQE-IBGZPJMESA-N 381.524 2.565 30 50 GFEA CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)Nc3ccccc3)CC2)C1 95482945 WDHZHGAYFKXLSW-UHFFFAOYSA-N 386.565 2.864 30 50 GFEA C=CCOc1ccc(CN2CC[C@]3(O)CCN(C(=O)N4CCCC4)C[C@@H]3C2)cc1 1565528011 LRNVFQQVEILSBK-REWPJTCUSA-N 399.535 2.726 30 50 GFEA C=CCN(Cc1nc(-c2ccc(F)c(OC)c2)oc1C)[C@@H]1CCS(=O)(=O)C1 19782258 VLPRMYFFKNFATP-OAHLLOKOSA-N 394.468 2.973 30 50 GFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(F)cc2)c1 151727916 YAUHTVBQYFRTFB-UHFFFAOYSA-N 397.225 2.507 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1cccnc1)C2 14531028 KNIQFUCQWVQPLF-SFHVURJKSA-N 379.508 2.737 30 50 GFEA CC(=O)N1CCC(CCC(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)CC1 121573237 ROOMWGLQEBXTKN-UHFFFAOYSA-N 398.507 2.798 30 50 GFEA CN1CC[C@H](N2CCC(/N=C(/O)C/N=C(/O)CC3CCCCC3)CC2)C1=O 329180106 NSVFTEMNWNTURZ-KRWDZBQOSA-N 378.517 2.565 30 50 GFEA N#CC1(C#N)[C@H](c2ccc3c(c2)OCO3)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3 239212582 SZGCDSLZHBWKBN-CPLUKWAASA-N 376.372 2.924 30 50 GFEA N#Cc1cc(CNS(=O)(=O)[C@@H]2C[C@@H]2c2ccccc2Br)ccn1 1875362376 CAGSWPWDOXRJHT-GDBMZVCRSA-N 392.278 2.691 30 50 GFEA C=C(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1 796592 AYHFFLUTUGLBPS-UHFFFAOYSA-N 384.505 2.735 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@H]1CCCN(C(O)=Nc2cncc(C)c2)CC1 328621072 AFKUFNLMGIGXQS-IBGZPJMESA-N 382.468 2.629 30 50 GFEA Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Nc1nnc(-c2cccc(C#N)c2)o1 170617427 RZPSBMMGLOXIDV-UHFFFAOYSA-N 385.361 2.626 30 50 GFEA COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCN(C)C 19880427 KICURQRJGSBVGS-IBGZPJMESA-N 380.444 2.835 30 50 GFEA N#Cc1nccc(N2CC[C@@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)n1 952893862 LAMZBIMVJDFICR-MRXNPFEDSA-N 387.325 2.504 30 50 GFEA CCOC(=O)CN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 18116465 ALKQCJAYMDFGMJ-UHFFFAOYSA-N 380.853 2.628 30 50 GFEA CO[C@@H]1CC[C@H](C(=O)N2CCc3ccccc3C2)C[C@H]1Nc1nccnc1C#N 2356135469 GHTLDUHEULQREP-ILZDJORESA-N 391.475 2.529 30 50 GFEA O=C(Cn1nc(C(F)F)cc1C(F)F)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455638 HVKUHPXLWYUNMC-LBPRGKRZSA-N 394.222 2.565 30 50 GFEA COc1cc(CCOS(C)(=O)=O)c([N+](=O)[O-])cc1OCc1ccccc1 3132403 PKBUZSDMIVFFJW-UHFFFAOYSA-N 381.406 2.701 30 50 GFEA N/C(=N/OC(=O)COc1ccc(Cl)cc1Br)c1ccncc1 4672969 PXRBMNDZTTZAKG-UHFFFAOYSA-N 384.617 2.740 30 50 GFEA O=C(c1ccccn1)N(CC/N=C(/O)c1ccccn1)CCN1CCCCCC1 328591974 JSKMLKPQSATJDT-UHFFFAOYSA-N 395.507 2.800 30 50 GFEA C=CCCn1cc(C(=O)OCc2ccc(C(=O)OC)cc2Br)nn1 820964977 BFSLNCBYRWUIKH-UHFFFAOYSA-N 394.225 2.760 30 50 GFEA N#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@@H](CO)[C@H](c2ccsc2)C1 188882094 DXVWSWHEFAYTQL-ZFWWWQNUSA-N 382.894 2.670 30 50 GFEA O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 19794388 QJNAJPMPXOWBGF-QGZVFWFLSA-N 396.355 2.648 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(C(=O)NCCN3CCCC3)cc2)N=N1 2325892727 ZGZMJJPBOHPVMY-UHFFFAOYSA-N 381.480 2.806 30 50 GFEA N#Cc1ccccc1CN1CCC[C@]2(CCC(=O)N(CCc3c[nH]cn3)C2)C1 82146499 GWSSHLGDLAIIAH-QFIPXVFZSA-N 377.492 2.729 30 50 GFEA COc1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(B2OC(C)(C)C(C)(C)O2)c1F 169936713 NSADMYCXJHVNBT-UHFFFAOYSA-N 396.048 2.572 30 50 GFEA C#CCCC1(CCC(=O)N2CCO[C@@H]3CCN(Cc4ccccc4)C[C@@H]32)N=N1 2325886745 HICUAZUKLXIJBK-VQTJNVASSA-N 380.492 2.844 30 50 GFEA C[C@](C#N)(CCC(=O)ON1C(=O)CCC1=O)SC(=S)c1ccccc1 59473594 XQQHRPPQBDALBV-QGZVFWFLSA-N 376.459 2.765 30 50 GFEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 3002806 UFOLLZQSYBPZFS-MHWRWJLKSA-N 392.367 2.647 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccnc1 19582251 VTFMQBNHQNYZNO-SFHVURJKSA-N 383.423 2.751 30 50 GFEA C#CCCC1(CCC(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)N=N1 2325892123 AFAZMVQIHUVRIF-UHFFFAOYSA-N 381.480 2.738 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccccc2CN2CCC[C@@H](C(N)=O)C2)N=N1 2325894872 VIBAKULPZBWRDX-QGZVFWFLSA-N 381.480 2.678 30 50 GFEA N#Cc1ccc(CNC(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1 2356146863 YABUJHPMLOQHHM-FHJLPGHOSA-N 386.455 2.506 30 50 GFEA CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\N)c1ccccc1 4990768 VNWKLUOYVDLTAA-UHFFFAOYSA-N 383.267 2.942 30 50 GFEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br 100530463 CELZBIPTGKORJB-OOPNFTMISA-N 375.222 2.599 30 50 GFEA N#C[C@@H](C(=O)NC1CCCC1)C(=O)[C@H]1COc2ccc(Br)cc21 136883482 JPRNOFAPXNWPJX-KGLIPLIRSA-N 377.238 2.693 30 50 GFEA CSc1nnc(C(F)F)n1/N=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 2789665 SMOJMOUDZYJHOR-YAXRCOADSA-N 383.340 2.566 30 50 GFEA Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)C2)cn1 328627709 MZAJUISBEOJUIJ-INIZCTEOSA-N 377.853 2.757 30 50 GFEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)COc1ccc(O)cc1)CC2 328607763 WZYSRAIRQUFVKP-CQSZACIVSA-N 386.452 2.900 30 50 GFEA C#CCC1(C(=O)N[C@@H]2CCN(C(=O)c3occc3COc3ccccc3)C2)CC1 2325828561 KUAWPJXXUOESFT-GOSISDBHSA-N 392.455 2.993 30 50 GFEA COC(=O)c1ccccc1N[C@@H]1C(=O)C=C[C@H]1Nc1ccccc1C(=O)OC 858269 SFNYAASIEWYSKU-MJGOQNOKSA-N 380.400 2.660 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(CC)CC1)C2 23214948 SUXSMAXWYSFQQG-IBGZPJMESA-N 399.583 2.580 30 50 GFEA Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc(C(F)(F)F)nn2C)c1C#N 2782205 UZVKVUKCVVUBMN-UHFFFAOYSA-N 385.371 2.635 30 50 GFEA N#Cc1ccc(N2CCC[C@]3(CCC(=O)N(CCc4ccccn4)C3)C2)nc1 77285711 BKYQYAAZJDPDFO-QFIPXVFZSA-N 375.476 2.800 30 50 GFEA COC1=C[C@@]2(C[C@@H](C)N=C2c2cc(OC)c3c(c2)OCO3)C(OC)=C(O)C1=O 253471346 PXWMHYNIRCINOA-CFMSYZGJSA-N 387.388 2.521 30 50 GFEA C#CCN(Cc1ccco1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1 15070574 CVUDHJHDJUBXKP-UHFFFAOYSA-N 393.399 2.577 30 50 GFEA C#CCCC1(CCNC(=O)[C@H]2CCCCN2C(=O)c2ccc3c[nH]nc3c2)N=N1 2325893841 LKBOMEXUEMXWGR-GOSISDBHSA-N 392.463 2.639 30 50 GFEA N#Cc1c(SCC(=O)Nc2cc(F)ccc2F)sc2c(=O)[nH]c(O)nc12 4987726 VZSYZUIKJCMPNP-UHFFFAOYSA-N 394.384 2.571 30 50 GFEA Cc1cccc(C)c1NC(=O)[C@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\O 102299709 NERIONMEOKLERJ-ADSWHHSESA-N 379.416 2.879 30 50 GFEA Cc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1I 1432674 FREGPXMMOVZDGM-UHFFFAOYSA-N 380.189 2.615 30 50 GFEA COc1ccc2c(c1)CCOC21CCN(S(=O)(=O)c2ccccc2C#N)CC1 1704315700 UERIHQQIRRPRAJ-UHFFFAOYSA-N 398.484 2.820 30 50 GFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 677244 OQVPVEPWRLNVGD-GOSISDBHSA-N 387.432 2.853 30 50 GFEA biogenic,in-vitro C=CCOc1ccc(Cl)cc1CN1CCC(C(=O)N2CCOCC2)CC1 952961393 YFIVCUUIJONUEM-UHFFFAOYSA-N 378.900 2.976 30 50 GFEA CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)COC1 205003271 YDEPXISEGWMULR-UHFFFAOYSA-N 375.274 2.736 30 50 GFEA N#CCCOCCN1CC[C@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1 952891778 HYEPEFAUKMMONR-INIZCTEOSA-N 381.358 2.568 30 50 GFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)n[nH]c21 1875394644 QKASZWLUAJNKNM-CABCVRRESA-N 381.480 2.508 30 50 GFEA Cc1cc(C#N)cc(C)c1CC(=O)Nc1cccc(C2CC(=O)NC(=O)C2)c1 908579842 LIJJZLKRWOPNDV-UHFFFAOYSA-N 375.428 2.877 30 50 GFEA Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Br)ccc2O)n1 2965491 LKAHQMGPDKIEEJ-CAOOACKPSA-N 375.230 2.739 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccccc2CN2CCC[C@H](C(N)=O)C2)N=N1 2325894871 VIBAKULPZBWRDX-KRWDZBQOSA-N 381.480 2.678 30 50 GFEA O=C1CN(/C(O)=N/[C@H]2C[C@H](c3ccc(Br)cc3)C2)CN1C1CC1 329598115 CYGJNPKOCDJHSZ-MQMHXKEQSA-N 378.270 2.873 30 50 GFEA CCc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1C#N 5238925 VFDYUHJYAJURBM-UHFFFAOYSA-N 382.367 2.954 30 50 GFEA C=CCn1cc(C(=O)N2CCC3(CC2)C[C@@H]3N(Cc2ccsc2)C(C)=O)nn1 952886903 GETNIJMOLDJNOF-SFHVURJKSA-N 399.520 2.569 30 50 GFEA N#Cc1cc(C[C@@H]2CCN(C(=O)c3cnc(C4CCNCC4)[nH]3)C2)ccc1F 2325792226 MYUKJXYGFVFRCN-HNNXBMFYSA-N 381.455 2.592 30 50 GFEA CCCN(CC#Cc1ccccc1)C(=O)C1CCN(C(=O)[C@H]2CCCO2)CC1 55405172 SDUFOFXVUGVBNE-OAQYLSRUSA-N 382.504 2.694 30 50 GFEA C=CCc1cc(CN2C[C@@H]3CN(CCC)C[C@@]3(CO)C2)cc(OC)c1OCC 1772811778 YWPDAZZHPRFXFW-REWPJTCUSA-N 388.552 2.959 30 50 GFEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1 5047045 SEVMEXFRUFSNDV-UHFFFAOYSA-N 395.444 2.986 30 50 GFEA C=CCCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 14980114 BYZWJZMIEDXZTJ-UHFFFAOYSA-N 396.447 2.994 30 50 GFEA C[C@@H](CC(=O)c1ccc(F)cc1)C(=O)N1CCN(Cc2cncc(C#N)c2)CC1 1875308541 KHJBWOHSANZCKM-INIZCTEOSA-N 394.450 2.646 30 50 GFEA CCn1ccc(CN2CCC3(CC2)CN(Cc2ccccc2C#N)CCO3)n1 826792156 JTGKWSPMBDJRHG-UHFFFAOYSA-N 379.508 2.642 30 50 GFEA Cc1c(C#N)c(NC(=O)CN2CCC[C@]23CCOC3=O)n(-c2ccccc2)c1C 186658607 COBZAOBXNWTBGM-JOCHJYFZSA-N 392.459 2.686 30 50 GFEA COCc1cc(C)nc(SCC(=O)N[C@H](C(=O)OC)c2ccccc2)c1C#N 6659370 CYLJDFOOEPFZCS-SFHVURJKSA-N 399.472 2.531 30 50 GFEA N#Cc1ccc(CN2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)cc1 71415627 QBMCAAVQXDNPDM-NRFANRHFSA-N 380.536 2.857 30 50 GFEA COC(=O)c1ccccc1N[C@@H]1C=CC(=O)[C@@H]1Nc1ccccc1C(=O)OC 858271 SFNYAASIEWYSKU-IEBWSBKVSA-N 380.400 2.660 30 50 GFEA C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 55343656 XNTJBIULLQALOE-SFHVURJKSA-N 381.542 2.644 30 50 GFEA OCCC#Cc1ccc(CN2CCN(Cc3ccccc3F)[C@@H](CCO)C2)cc1 20600204 ODKXDQBWEVHJEP-QHCPKHFHSA-N 396.506 2.628 30 50 GFEA O/C(=N/C1CCC(F)(F)CC1)N1CCOC[C@H]1c1ncn(CC(F)(F)F)n1 329371171 IWOMUTPYZVPZBH-NSHDSACASA-N 397.348 2.706 30 50 GFEA N#Cc1ccc(N2CCN(C[C@@H](O)CO[C@H]3CCCc4ccccc43)CC2)nc1 193849323 JBNMWNIJZHIMDY-IRLDBZIGSA-N 392.503 2.530 30 50 GFEA N#Cc1ccc(S(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)cc1F 841552648 CCLKPGRSBKQOIE-UHFFFAOYSA-N 395.843 2.978 30 50 GFEA O=C(C[n+]1cc(O)on1)N1CCc2c([nH]c3ccccc23)[C@H]1C1CCCCC1 15063163 VFNIACMIQUPACR-OAQYLSRUSA-O 381.456 2.855 30 50 GFEA N#CCC(=O)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Cl)cc1 1857800373 QVZPLZXLMMWRTD-SNVBAGLBSA-N 390.075 2.840 30 50 GFEA Cc1oc(N=C(O)CN2CCC[C@@H](c3nn(C)cc3C(=N)O)C2)c(C#N)c1C 328602860 CZQAEDGRCNEUSK-CYBMUJFWSA-N 384.440 2.853 30 50 GFEA C[C@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2CC[C@]3(O)C(=O)CF)[C@]2(C)C=CC(=O)C=C12 257358578 VEYPPXXPHUXOLG-IRWUYFHFSA-N 376.468 2.781 30 50 GFEA Cn1cnnc1CCNC(=O)c1cccc(-c2nc3c(cc2C#N)CCCC3)c1 534577683 PEDLHSALFMMMDH-UHFFFAOYSA-N 386.459 2.600 30 50 GFEA Cc1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccc(O)c3)NC2=O)c1C 5648221 HAHISFPSZBZAAP-LASGFXPTSA-N 396.472 2.959 30 50 GFEA Cn1nccc1-c1ccccc1CN1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12 885808664 MUSJXXNCRUQOOK-UZUQRXQVSA-N 383.455 2.933 30 50 GFEA N#Cc1cc(N2C[C@@H]3[C@H](C2)C3(F)F)cc(N2C[C@@H]3[C@H](C2)C3(F)F)c1[N+](=O)[O-] 845752008 DTUICZJVKBXZPG-MPZDIEGVSA-N 382.317 2.869 30 50 GFEA N#Cc1ccc(N2CCC(C(=O)N3CCOC[C@H]3c3ccc(F)cc3)CC2)nc1 1875265793 CZXAGWQRNMPLMT-FQEVSTJZSA-N 394.450 2.909 30 50 GFEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC=C)C1=O 13777578 ZZUJLAQOLXNPJZ-KAMYIIQDSA-N 398.513 2.988 30 50 GFEA Cn1cccc1-c1cc(C(=O)N2CCc3[nH]nc(-c4cccc(C#N)c4)c3C2)[nH]n1 23430644 AOGKBHVOVNKORI-UHFFFAOYSA-N 397.442 2.875 30 50 GFEA C[S@@](=O)c1cccc(NS(=O)(=O)c2cccc(Br)c2C#N)c1 241126111 JJOUKKZJZCZBFP-OAQYLSRUSA-N 399.291 2.859 30 50 GFEA C/N=C1\S/C(=C\c2ccc(N3CCOCC3)c(Br)c2)C(=O)N1C 225385757 KLOBSGKNVJGBOD-FEGCFHEDSA-N 396.310 2.818 30 50 GFEA O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(Cl)cc2)c2ccccc21 1306420 HHKMKWVHHTUBRM-CYBMUJFWSA-N 377.787 2.882 30 50 GFEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@@H]2c2cccnc2)cc1C(F)(F)F 136040896 SNJGQVOUELDYGB-ZIAGYGMSSA-N 395.362 2.581 30 50 GFEA C=CCOc1ccc(C(=O)N2CCC(O)(CN3CCCC3)CC2)cc1OCC 55182537 QTQSRRAFNMEFAN-UHFFFAOYSA-N 388.508 2.713 30 50 GFEA COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 100530457 CELZBIPTGKORJB-HIZMZYMTSA-N 375.222 2.599 30 50 GFEA CCC#CCN1C[C@H]2CN(C(=O)c3ccnn3C)C[C@]2(CCc2ccccc2)C1 1772709083 LXIORFGXJKISMT-URXFXBBRSA-N 390.531 2.840 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccncc1 19884413 WHEAXOUVBNTAED-GOSISDBHSA-N 383.423 2.751 30 50 GFEA C=CCn1nc(C)c(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@@H](O)C2)c1C 1704313846 KVYIUZMDHONKKQ-RBBKRZOGSA-N 383.492 2.566 30 50 GFEA O=c1c2c3c(sc2ncn1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)CCCC3 4866731 LSQCIFVIGULTLZ-IFRROFPPSA-N 398.400 2.856 30 50 GFEA Cn1nccc1C1CCN(C(O)=Nc2ccccc2CN2CCN=C2O)CC1 329818040 GBLLSGTZFCQEHS-UHFFFAOYSA-N 382.468 2.575 30 50 GFEA Cc1ccccc1C1(C/N=C(/O)NC[C@@]2(N3CCOCC3)CCSC2)CC1 328684476 FBBHNNUQCCEGHW-NRFANRHFSA-N 389.565 2.738 30 50 GFEA C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)C1(c2ccc(F)cc2)CC1 82166618 PVKMGDVROYCZHI-OAHLLOKOSA-N 377.419 2.993 30 50 GFEA N#Cc1cccc(-n2ccnc2-c2ccc(OCC(=O)N3CCOCC3)cc2)c1 82138984 ZJFXIGGZQCJPOK-UHFFFAOYSA-N 388.427 2.649 30 50 GFEA C=CCn1c(S[C@H](CC)C(=O)NC2CCCC2)nnc1C1CCNCC1 426484384 CHCQWBLBYFTOGC-MRXNPFEDSA-N 377.558 2.861 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cnc3cccnn23)C1 1857717007 UURSBIZLHZTTJO-INIZCTEOSA-N 391.431 2.541 30 50 GFEA Cc1ccn2ncc(C(=O)N3C[C@H](C)[C@@H](Nc4snc(C)c4C#N)C3)c2c1 1875333913 PQTHAYWUAKXBNX-LRDDRELGSA-N 380.477 2.852 30 50 GFEA CCc1nnc(N/N=C/c2cc(Br)ccc2Br)n1N 4954527 IGPYQTGBBPOKFF-GIDUJCDVSA-N 388.067 2.525 30 50 GFEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N3CCCC3)nc2c1=O 72431934 HYRKCMFWKMPMOW-UHFFFAOYSA-N 378.432 2.594 30 50 GFEA C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 222486890 AMRRUHNLIMXIJD-QHRIQVFBSA-N 377.510 2.862 30 50 GFEA C[C@@H]1CN(S(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)C[C@@H](C)O1 1775975022 BFCCTOQPTPGKBG-GHMZBOCLSA-N 381.841 2.665 30 50 GFEA C#CCN(CC=C)Cc1ccc(OC[C@H](O)CN2CCCCCC2)c(OC)c1 14969108 WFLYXCDEPACFKA-OAQYLSRUSA-N 386.536 2.932 30 50 GFEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1Br 408486651 TUJFUQHSUIAIIK-OUJBWJOFSA-N 383.267 2.562 30 50 GFEA N#Cc1ccc(N2CCC[C@@H]2C(=O)NS(=O)(=O)c2ccc3c(c2)CCC3)cc1 777297361 ZSQFNYCPXVUTMB-HXUWFJFHSA-N 395.484 2.521 30 50 GFEA COc1cccc(CNN2[C@@H](S)NN[C@@H]2c2cccc(OC(C)C)c2)c1O 19171148 FLAJBMJLQUFRKR-OALUTQOASA-N 390.509 2.515 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 19938862 BWIASSVZHNOLEP-LJQANCHMSA-N 398.434 2.974 30 50 GFEA C#CCCC1(CCNC(=O)Cc2nc3nccc(-c4ccc(F)cc4)n3n2)N=N1 1875368658 IOHUNIBVHHEEEA-UHFFFAOYSA-N 391.410 2.555 30 50 GFEA Cc1c(C#N)c(NC(=O)CN2CCn3cccc3[C@@H]2C)n(C[C@H]2CCCO2)c1C 226511926 XQTMARGLDPGOEW-ZWKOTPCHSA-N 395.507 2.972 30 50 GFEA CN(Cc1nc(O)c2sccc2n1)C(=O)c1cccc(C#CC(C)(C)O)c1 1506431726 WSONSYIWYKIGQQ-UHFFFAOYSA-N 381.457 2.792 30 50 GFEA C[C@H](/N=C(/O)N1CCC[C@H](Nc2ccc(N(C)C)nc2)CC1)[C@@H]1CCCO1 328633234 LXBJTFYGITUEOF-BQFCYCMXSA-N 375.517 2.896 30 50 GFEA C=CCN1CC[C@H](CNC(=O)c2cccc(-c3ccc4[nH][nH]c(=N)c4c3)c2)C1 534653008 AXMVBXMNSAPIFV-OAHLLOKOSA-N 375.476 2.880 30 50 GFEA COCCN(Cc1cc(Br)cs1)C(=O)Cc1noc(C)c1C#N 427806081 QBXITKNKBUDYOI-UHFFFAOYSA-N 398.282 2.896 30 50 GFEA C[C@H]1CN(C(=O)c2cc3cccnc3s2)CC[C@@H]1Nc1cncc(C#N)n1 1875333642 FQFADMANYAKOSR-WFASDCNBSA-N 378.461 2.921 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(Cl)cc2C)cc1OC 4954847 AUYHJFZTSRTHMX-UHFFFAOYSA-N 378.812 2.908 30 50 GFEA COc1nccc(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)c1C#N 91254323 IWZBEEIJBJJLMM-UHFFFAOYSA-N 391.475 2.766 30 50 GFEA CC[C@@H](C#N)Oc1cccc(CNc2ncn(C)c(=O)c2Br)c1 2325802025 CBUZZTYKANIAGH-LBPRGKRZSA-N 377.242 2.836 30 50 GFEA C#CCCC1(CCC(=O)N2CC[C@H](n3ncc(C(=O)O)c3C(F)(F)F)C2)N=N1 2325900660 DTNMIDRALAXMRQ-NSHDSACASA-N 397.357 2.729 30 50 GFEA CCOC(=O)c1sc(NC(=O)CSc2nccc(C)n2)c(C#N)c1C 2843212 KATBNJBTGSRFHC-UHFFFAOYSA-N 376.463 2.934 30 50 GFEA O=[N+]([O-])c1ccc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c([N+](=O)[O-])c1 100003664 RIPBCLRGAMLVAF-GIDUJCDVSA-N 375.253 2.586 30 50 GFEA N#Cc1cccnc1N1CCN(Cc2cnc3c(-c4ccccc4)cnn3c2)CC1 67852303 JKTBDDTZNWRSBE-UHFFFAOYSA-N 395.470 2.985 30 50 GFEA Cc1nc(-c2cccc(NC(=O)N3CC[C@@H](Oc4ccc(C#N)cn4)C3)c2)no1 292572673 JBHAMYFCOXUEJI-QGZVFWFLSA-N 390.403 2.997 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@@H](c3nccn3Cc3cscn3)C2)cn1 95529157 NRWJNVVCPKMFOZ-OAHLLOKOSA-N 378.461 2.674 30 50 GFEA COC(=O)[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)c1c(C)cccc1C 170598311 YPBOOCKKZZKGPE-QGZVFWFLSA-N 376.409 2.507 30 50 GFEA C#CCCC1(CCNC(=O)[C@H]2CN(Cc3ccccc3)C[C@]23CCOC3)N=N1 2325891341 AWBIEBYMIYANRG-CTNGQTDRSA-N 380.492 2.607 30 50 GFEA C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=N/Nc2ccccc2)C[C@H](C)O1 4738090 LHSFHXDFEVOZOC-RQPWHRJUSA-N 377.448 2.754 30 50 GFEA N#Cc1ccc(C(=O)N2CCOc3ccc(-c4ccc(C(N)=O)s4)cc32)cn1 369362800 HXAQXBOJXUOJAP-UHFFFAOYSA-N 390.424 2.820 30 50 GFEA O/C(=N/Cc1nc(C(F)(F)F)n[nH]1)N1CC2(CCOCC2)c2ccccc21 330048671 KEZVJFUCPCRJDQ-UHFFFAOYSA-N 381.358 2.806 30 50 GFEA O=[S@+]1(O)C[C@H]2NC(=S)N(c3ccc(Br)cc3Cl)[C@H]2C1 334158664 ZWEPATAURALTRK-SCZZXKLOSA-P 382.712 2.520 30 50 GFEA Cc1cccc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c1C#N 269685582 SKVPEFVDACTIOY-UHFFFAOYSA-N 384.457 2.674 30 50 GFEA Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1 169810977 NXAUWIGLTZPZKD-UHFFFAOYSA-N 398.293 2.881 30 50 GFEA COC(=O)/C(=C/C(=O)c1ccccc1)Nc1c(C)n(C)n(-c2ccccc2)c1=O 100331100 CHKSYBUNPKFAID-JXAWBTAJSA-N 391.427 2.836 30 50 GFEA N#C[C@H](C(=O)NC1CCCC1)C(=O)[C@@H]1COc2ccc(Br)cc21 136883530 JPRNOFAPXNWPJX-UONOGXRCSA-N 377.238 2.693 30 50 GFEA CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(/C)c2c(O)cc(C)oc2=O)cc1 17077379 FFBPYHUCBRYZDL-UQGHUHRHSA-N 378.450 2.870 30 50 GFEA C[C@@H]1[C@@H](c2ccc(Br)cc2)OCCN1S(=O)(=O)CC1(C#N)CC1 166178095 AKQDRHSNJXSJCM-DOMZBBRYSA-N 399.310 2.844 30 50 GFEA C=CCN(c1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1)S(C)(=O)=O 1078843 BXSHSUHOVVKULJ-UHFFFAOYSA-N 390.461 2.908 30 50 GFEA CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 4888803 HZFYWUSYLNQQGO-MRXNPFEDSA-N 382.328 2.782 30 50 GFEA COc1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(F)c1B1OC(C)(C)C(C)(C)O1 217047259 VDGPSXHCKVCRCV-UHFFFAOYSA-N 396.048 2.572 30 50 GFEA C[C@@H]1C[C@@H](NC(=O)N2CCN(c3ncccc3C#N)CC2)c2ccccc2O1 297945173 WQPDEBINIJYOMO-CRAIPNDOSA-N 377.448 2.697 30 50 GFEA C=CCc1ccc(OC[C@@H](O)CN2CCN(Cc3ccccc3)CC2)c(OC)c1 19790701 IQVQDYRAPICAQE-QFIPXVFZSA-N 396.531 2.981 30 50 GFEA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1-n1ccnc1-c1ccccc1C#N 1857691845 YVRMHILQXRNOIO-MRXNPFEDSA-N 381.461 2.584 30 50 GFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)ccc1O)[C@H]1C=C[C@H]2CC1 100179530 ZHUNRZLYKAYOQB-HOSLIFNWSA-N 375.222 2.686 30 50 GFEA Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)C2)cn1 328638895 WSBGUYAAMWFTOW-OAHLLOKOSA-N 377.853 2.757 30 50 GFEA COC(=O)C1=C2CCOC3=C2C2=C1C(=O)[C@@H]1C[C@H]4N(C[C@H]1C)C[C@@H](CC3)[C@@]24C 139314632 DTNVJGYTJYNCDT-UHCAAFETSA-N 381.472 2.780 30 50 GFEA biogenic CCCc1ccc(S(=O)(=O)N/N=C\c2cc(OC)c(O)c(OC)c2)cc1 32575561 DTQDUFOCBSFTTP-UNOMPAQXSA-N 378.450 2.674 30 50 GFEA Cc1cc(C[C@@H]2CN(C(=O)CC3=C(c4ccccc4)CCC3=O)C[C@@H]2O)on1 1704353344 NPCHLYUGKSABCR-IERDGZPVSA-N 380.444 2.552 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)N=N1 2325894711 JVHRGDHRMGVRQN-AWEZNQCLSA-N 379.424 2.772 30 50 GFEA Cc1c(CCC(=O)Nc2nccs2)c(=O)n2c([nH]c3ccccc32)c1C#N 101481959 UAVRWUOCSAESOT-UHFFFAOYSA-N 377.429 2.989 30 50 GFEA COC(=O)c1cc(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)c(C)c2[nH]1 170005532 QYOKUYRWSZDCLW-UHFFFAOYSA-N 377.633 2.576 30 50 GFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)c(O)c1 217821269 YUYHJEGIMFRSBR-AWEZNQCLSA-N 382.368 2.939 30 50 GFEA biogenic Cc1cc(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)nc(C)c1C#N 91626362 ZQXZCSXNORVNOV-GOSISDBHSA-N 382.508 2.958 30 50 GFEA COc1ccc(C=Nn2cnc3c([nH]c4cc(OC)ccc43)c2=O)c(OC)c1 252680328 ZCKRAJYDQHEEMX-UHFFFAOYSA-N 378.388 2.786 30 50 GFEA N#CCCOCCN1CC[C@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 952892235 LZESZZOGXHYVAO-INIZCTEOSA-N 381.358 2.568 30 50 GFEA N#Cc1ccc(N2CCC[C@H]2C(=O)NCc2nc3ccc(F)c(F)c3[nH]2)cc1 1875295606 KXOINYSMVNQMGA-INIZCTEOSA-N 381.386 2.998 30 50 GFEA Cc1nn(C)c(N[C@@H]2C[C@@H](Cn3ccnc3-c3ccccc3)C[C@H]2O)c1C#N 1875398449 QPYDTLVZOFHSMD-ATZDWAIDSA-N 376.464 2.715 30 50 GFEA Cc1ccc(C2(O)CCN(CCCC(=O)Nc3ccc(C#N)cc3)CC2)nc1 67880457 GDEDKSHUGMZWGQ-UHFFFAOYSA-N 378.476 2.964 30 50 GFEA C=C(C)COc1ccc([C@H]2CC(=O)Oc3c(C(=O)OCC)c[nH]c(=O)c32)cc1 217716944 XXIIXVLMYHVNED-OAHLLOKOSA-N 383.400 2.948 30 50 GFEA biogenic Cn1cc(-c2cc(C(=O)N3CC[C@@]4(B5OC(C)(C)C(C)(C)O5)C[C@@H]4C3)on2)cn1 1776003096 VHUUUDFOXRQDBL-JLTOFOAXSA-N 398.272 2.774 30 50 GFEA COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2190853 IDFDZVLEBLBRIA-VXJOIVPMSA-N 389.399 2.724 30 50 GFEA C#CCN(c1nccs1)S(=O)(=O)c1ccc(OC)cc1Br 225465029 GZSWJVNSUJZOHN-UHFFFAOYSA-N 387.280 2.743 30 50 GFEA CC(C)(C)OC(=O)N1CCC[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1 201055362 UEKDWYQGXIOIJE-OAHLLOKOSA-N 377.294 2.754 30 50 GFEA in-vitro CCC#CCN1C[C@@H]2CN(C(=O)c3cn[nH]c3)C[C@]2(CCc2ccccc2)C1 1772817318 CCBCLMZHIAPJEK-GGAORHGYSA-N 376.504 2.830 30 50 GFEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1CCc1ccccc1 15064811 SKMHLKJZLFJDDQ-OAQYLSRUSA-N 395.547 2.933 30 50 GFEA Cc1csc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1 1875350367 JSYGZPVURQBYKJ-UHFFFAOYSA-N 399.291 2.738 30 50 GFEA C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 55255846 MUSRNUCEWQQHMX-KRWDZBQOSA-N 395.425 2.597 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1ccco1 85396762 ZJFAFZRLJSZJIN-KRWDZBQOSA-N 378.388 2.540 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc([N+](=O)[O-])c1 13208001 BMQXSTOMNCWHAD-MRXNPFEDSA-N 386.360 2.721 30 50 GFEA CN1C(=O)C[C@@H](C/N=C(/O)[C@@H]2CCOC2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1 328605025 LZRMGBGPKWRMQI-BIENJYKASA-N 386.427 2.524 30 50 GFEA OCC1CCN([C@H]2CCCN(Cc3ccc(C#Cc4cncnc4)cc3)C2)CC1 19838513 BJJRDXTUDLQIMQ-DEOSSOPVSA-N 390.531 2.545 30 50 GFEA Cc1ncc2c(c1C#N)CCN(C(=O)c1ccc3nnc(-c4cccn4C)n3c1)C2 2100483972 VWBYWUKBTPIQLP-UHFFFAOYSA-N 397.442 2.508 30 50 GFEA Cn1c(-c2cc3n(n2)CCN(C(=O)c2ccccc2C#N)C3)nc2ccccc21 65366193 GTOYIAFNFCCNAH-UHFFFAOYSA-N 382.427 2.964 30 50 GFEA COc1ccccc1C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)NC1=O 4992058 AVXSDMONBPSFJL-ZVCOJXFSSA-N 384.417 2.768 30 50 GFEA CC(C)(C)[C@@H]1CCc2nc(N)c(C#N)c(-c3cnc(NCC(=O)O)nc3)c2C1 71755058 CJKJHQYZMZDSJC-GFCCVEGCSA-N 380.452 2.640 30 50 GFEA CC(C)C#CC(=O)N1CC[C@@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 952894722 PRUOUVGRNIHCFR-QGZVFWFLSA-N 378.354 2.823 30 50 GFEA C=C[C@@](C)(O)CC(=O)N1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 1875395569 FEEXPMWSUFPMOM-UQZYDQHUSA-N 392.521 2.505 30 50 GFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCC(Oc4cccc(C#N)c4)CC3)nn(C)c21 1875400809 NAQBUTUCNHTGCN-CABCVRRESA-N 394.475 2.998 30 50 GFEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccn1 20233151 JOIVUFKXHIAEBD-GOSISDBHSA-N 383.448 2.985 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1cccc(F)c1 19848905 BGRDYKMAFKWCTO-BBRMVZONSA-N 386.445 2.644 30 50 GFEA C=CCc1cc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)cc(OCC)c1OC 1772712965 WZVJXVRWOXATES-UTKZUKDTSA-N 375.465 2.746 30 50 GFEA COc1ccccc1N1CCN(/N=C\c2ccc(OC)c(OC)c2OC)CC1 15685218 QKEKDEHZGYSZSE-JCMHNJIXSA-N 385.464 2.877 30 50 GFEA COCCn1nc2c(c1C(=O)N(C)Cc1ccc(C#N)cc1)C[C@H](C)O[C@@H]2C 1875315822 JEDXAYUOCOSJQD-LSDHHAIUSA-N 382.464 2.696 30 50 GFEA COC(=O)[C@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2190852 IDFDZVLEBLBRIA-GLEZIHRCSA-N 389.399 2.724 30 50 GFEA N#Cc1ccc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)cn1 426534091 RQSYSDBLCXJVSJ-UHFFFAOYSA-N 376.460 2.557 30 50 GFEA COCCn1nc2c(c1C(=O)N(C)Cc1cccc(C#N)c1)C[C@H](C)O[C@@H]2C 1875316089 UJMANZJFIJDLNB-LSDHHAIUSA-N 382.464 2.696 30 50 GFEA COc1ccccc1OC1CN(/C(O)=N/c2nc(Cc3ccccc3)n[nH]2)C1 48360921 AVRUQASRHUTWCX-UHFFFAOYSA-N 379.420 2.713 30 50 GFEA COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)c([N+](=O)[O-])c(OC)c1C2=O 45506172 ZWTQIDRBERUTBW-GJEGPGMTSA-N 397.767 2.719 30 50 GFEA CS(=O)(=O)c1cc(/C(O)=N/C2(C(=O)O)CCCC2)ccc1Br 328592944 AKMYBYOREHLQGH-UHFFFAOYSA-N 390.255 2.555 30 50 GFEA Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CNCc3ccccc3)c2c1C#N 5051101 CNCNFFUSAODZCT-GOSISDBHSA-N 386.455 2.585 30 50 GFEA N#Cc1ncn(CCCC(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)n1 2325776300 PORIARKLEFGQIT-UHFFFAOYSA-N 378.411 2.866 30 50 GFEA N#Cc1ccc(N2CCC(NCc3nncn3CCc3ccccc3)CC2)nc1 96166221 MZMPBVMOXIRUBC-UHFFFAOYSA-N 387.491 2.546 30 50 GFEA COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)ccc1C#N)CC2 5659069 OKLVLGNWXOFYSJ-UHFFFAOYSA-N 383.473 2.956 30 50 GFEA CC(=O)N/C(=C\c1cccs1)C(=O)N1CCN(c2ccsc2C#N)CC1 855336277 MSHKAZMAMLFGBQ-PTNGSMBKSA-N 386.502 2.507 30 50 GFEA N#Cc1ccc(-c2cc(N3CCN(Cc4ccc(CN)s4)CC3)n[nH]2)cc1 2325772994 FWRXXQJQBKBGED-UHFFFAOYSA-N 378.505 2.791 30 50 GFEA CC(C)CN1CCN(C(=O)c2cccc(-c3ncccc3C#N)c2)[C@@H](C)C1=O 426618636 ZUDQNNWZRTXKNG-INIZCTEOSA-N 376.460 2.949 30 50 GFEA COc1ccc(N2CCN(C3=NC4(CCCCC4)[C@@H](C#N)C(O)=N3)CC2)cc1 18222637 ZIISMODHKSYFGB-SFHVURJKSA-N 381.480 2.986 30 50 GFEA N#Cc1cc(CNS(=O)(=O)[C@@H]2C[C@H]2c2ccccc2Br)ccn1 1875362377 CAGSWPWDOXRJHT-GOEBONIOSA-N 392.278 2.691 30 50 GFEA C#CCCC1(CCC(=O)NC2CCN(Cc3nc4ccccc4[nH]3)CC2)N=N1 2325886036 BDKOIUFSIGZXIR-UHFFFAOYSA-N 378.480 2.999 30 50 GFEA C=CCNC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 6747228 JBYSPTLHKRYZFB-UHFFFAOYSA-N 380.510 2.522 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3F)C(=O)C2)cc1 828286423 OKGFZCYQPCAUAM-UHFFFAOYSA-N 380.463 2.793 30 50 GFEA C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1[C@H](C)C(=O)NC1(C#N)CCCCC1 252517769 QUZFHHKGVIRROM-ZACQAIPSSA-N 392.544 2.953 30 50 GFEA C=CCC1(OC)CCN(C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 67841014 UMJPZISIYPTXNR-HSZRJFAPSA-N 386.536 2.640 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccccc1 18210222 CASFAWHMFGSPEU-IBGZPJMESA-N 388.427 2.947 30 50 GFEA CCOC(=O)C(C)(C)NC(=O)/C=C(\Br)C(=O)c1ccc(OC)cc1 6758074 RSKMRCLBHGPLFD-RAXLEYEMSA-N 398.253 2.615 30 50 GFEA C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O 22065922 ZRZNJUXESFHSIO-FEOSZSLTSA-N 378.509 2.885 30 50 GFEA biogenic,in-vitro COCc1cc(C)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c1C#N 719964 GMCXMWCWPKUYJQ-UHFFFAOYSA-N 379.338 2.832 30 50 GFEA O=C(CON=C1CCCCCC1)N1CC[C@H]2CN(C(=O)C(F)(F)F)C[C@H]2C1 2325780164 LWHRTLBGYCWEBF-UONOGXRCSA-N 389.418 2.582 30 50 GFEA N#C[C@@H](C(=O)NC1CCCC1)C(=O)[C@@H]1COc2ccc(Br)cc21 136883438 JPRNOFAPXNWPJX-ZIAGYGMSSA-N 377.238 2.693 30 50 GFEA N#Cc1csc(C(=O)N2CCN([C@@H]3CCN(Cc4ccccc4)C3)CC2)c1 287213991 IMHUGHSJTMBBOR-LJQANCHMSA-N 380.517 2.652 30 50 GFEA CCCCCCCNc1nonc1/N=[N+](\O)C1([N+](=O)[O-])COC(C)(C)OC1 225422090 NTJKWHIGAJDANZ-UHFFFAOYSA-N 387.417 2.693 30 50 GFEA O=C(O)COc1ccccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 945966 RQCXACCMUVTZJV-LPYMAVHISA-N 387.867 2.955 30 50 GFEA COc1cc([C@H]2O[C@@]34CCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)ccc1O 1848444181 SGCIBEDLMCYFDH-YAJHFMINSA-N 378.388 2.910 30 50 GFEA Cc1cc(OCC(=O)O/N=C(\N)c2ccccn2)cc(C)c1Br 4845269 HDPBCVYEOKIGKS-UHFFFAOYSA-N 378.226 2.703 30 50 GFEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccs1 55271309 SOXZIBUFJWGFNE-GOSISDBHSA-N 387.549 2.952 30 50 GFEA COc1ccc(C#N)cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O 427662275 IUDHGXSEXQYMQH-IBGZPJMESA-N 376.416 2.734 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCCN(C(=O)Cc3cccnc3)CC2)s1 1800409848 KRFOSMYRDYPRBG-UHFFFAOYSA-N 397.544 2.543 30 50 GFEA COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1 19939446 ZCMKYAVYDJEKAW-KRWDZBQOSA-N 386.473 2.897 30 50 GFEA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1O 8253524 MOAKNISVIWWOBF-ZDUSSCGKSA-N 385.283 2.935 30 50 GFEA CC1(C)OB([C@]23CCN(C(=O)c4ccc5c(c4)C(=O)NCC5)C[C@@H]2C3)OC1(C)C 1875368343 KITCHELBLINGEL-AOMKIAJQSA-N 396.296 2.671 30 50 GFEA Cc1ccc(S(=O)(=O)N[C@H](C(O)=Nc2nc(CO)cs2)C(C)C)cc1 328591852 VXKLDJAKVAMCRF-AWEZNQCLSA-N 383.495 2.535 30 50 GFEA N#Cc1c(F)ccc2[nH]c(C(=O)NC3CCN(Cc4ccccn4)CC3)cc12 1875313330 KRXAFEZPJMNBKG-UHFFFAOYSA-N 377.423 2.968 30 50 GFEA N#Cc1ccc(N2CCC[C@@H]2C(=O)OCCCOc2cncc(Cl)n2)cc1 2325726495 INWTUHAILMXPOK-MRXNPFEDSA-N 386.839 2.983 30 50 GFEA COc1ccc(CCN(CC2CCN(C)CC2)C(=O)c2cc(C#N)cn2C)cc1 95524661 MZVSZQHJEMIJEJ-UHFFFAOYSA-N 394.519 2.932 30 50 GFEA CCn1cnnc1CN(C)C(=O)c1cccc(-c2ccnc(OC)c2C#N)c1 299767034 AYDCLEKAFRZPTI-UHFFFAOYSA-N 376.420 2.512 30 50 GFEA C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)ccc1OC 4952389 CSJCRLLUGFTOAY-CQSZACIVSA-N 397.294 2.980 30 50 GFEA CNC(=O)c1ccc([C@@H]2CCCCN2C/C(O)=N/Cc2ccc(C#N)cc2)n1C 328636284 NZOUGJDXUITBHP-IBGZPJMESA-N 393.491 2.940 30 50 GFEA C=CCn1cc(CN2CCC[C@@H](CNC(=O)Cc3c(C)noc3C)C2)c(C)n1 820505775 AABHNBAIIREJSO-SFHVURJKSA-N 385.512 2.553 30 50 GFEA C=CCC(O)(CC=C)[C@H](C)NCc1c(C(=O)N2CCCC2)nc2sccn12 12317489 YYEQMMJGRXKADZ-HNNXBMFYSA-N 388.537 2.993 30 50 GFEA C=CCN(CC=C)C(=O)c1cn(CC(C)C)cc(C(=O)NC2CCCC2)c1=O 12453309 VMQWAKZMGMWXNV-UHFFFAOYSA-N 385.508 2.991 30 50 GFEA CC/N=C(/O)N1CCC(N[C@H](c2nc(C(C)C)no2)C2CCOCC2)CC1 328640175 XGGNXVHYIYBPJM-INIZCTEOSA-N 379.505 2.649 30 50 GFEA CC/N=C(/O)N1CCC(N[C@@H](c2nc(C(C)C)no2)C2CCOCC2)CC1 328640176 XGGNXVHYIYBPJM-MRXNPFEDSA-N 379.505 2.649 30 50 GFEA C=CCn1c(CNC(=O)C2CCCCC2)nnc1SCCN1CCCC1 299779560 UOLHXRMNXIZRSL-UHFFFAOYSA-N 377.558 2.849 30 50 GFEA Cc1cc(OCC(=O)O/N=C(\N)c2ccncc2)cc(C)c1Br 4845455 CUNBCBIDYZIZHZ-UHFFFAOYSA-N 378.226 2.703 30 50 GFEA COc1ccccc1C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 6697376 FOKLYUHNKCXFGH-UHFFFAOYSA-N 378.388 2.777 30 50 GFEA CC(C)C#CC(=O)N1CC[C@@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952892689 GACPBNIOVPMQIR-QGZVFWFLSA-N 378.354 2.823 30 50 GFEA C#CCCC1(CCNC(=O)c2cccc(NC(=O)CCn3ccnc3)c2)N=N1 2325893653 OHHYSCKVWCERDS-UHFFFAOYSA-N 378.436 2.607 30 50 GFEA CNC(=O)c1ccc([C@@H]2CCCCN2CC(=O)N(C)C2(C#N)CCCCC2)n1C 328626050 DTOXSWGRGBMPTB-SFHVURJKSA-N 399.539 2.597 30 50 GFEA CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(O)=Nc1cnc2c(c1)CCCC2 329971191 XNZDLRDFTXGHMJ-RDJZCZTQSA-N 384.459 2.845 30 50 GFEA Cc1c(-n2ccnc2-c2ccc(C#CCCO)cc2)c(N2CCCC2)nn1C 1857699479 QMODMJFFMSBEEL-UHFFFAOYSA-N 375.476 2.915 30 50 GFEA C=C(C)CNC(=O)[C@H](c1ccccn1)N(C(=O)c1ccccc1)c1cnn(C)c1 2325826612 GVASFHIUWGXOFL-FQEVSTJZSA-N 389.459 2.896 30 50 GFEA C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccco1 3617954 MBAJIUKUJPPMKX-UHFFFAOYSA-N 376.467 2.869 30 50 GFEA COCCNC(=O)CCC1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1 11878910 HZMDRLGXUNYAOE-UHFFFAOYSA-N 392.565 2.625 30 50 GFEA CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1 2958919 IYQVXHVSGYZERS-SRZZPIQSSA-N 386.433 2.635 30 50 GFEA C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)[C@@H](C#N)[C@H]2c1ccc(F)cc1 199507119 WNWOKXYKPPFDJZ-BYCMXARLSA-N 381.411 2.512 30 50 GFEA CCOC(=O)[C@@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 4873126 FRNMTWXQMUDELL-IXDOHACOSA-N 375.377 2.566 30 50 GFEA N#Cc1cc(CS(=O)(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)cs1 826808133 MWIYVFSEDDMSFN-MLGOLLRUSA-N 384.429 2.536 30 50 GFEA Cc1nc(-c2cccc(NC(=O)N3CC[C@H](Oc4ccc(C#N)cn4)C3)c2)no1 292572665 JBHAMYFCOXUEJI-KRWDZBQOSA-N 390.403 2.997 30 50 GFEA COc1cccc(CNN2[C@H](S)NN[C@H]2c2cccc(OC(C)C)c2)c1O 19170970 FLAJBMJLQUFRKR-RTBURBONSA-N 390.509 2.515 30 50 GFEA CC(C)(C)OC(=O)N1CCC(c2n[nH]c(CNc3ccc(C#N)cn3)n2)CC1 864096647 NNVXONBPIJCPTE-UHFFFAOYSA-N 383.456 2.798 30 50 GFEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 1153638 APKNBHCALFKOCW-HNNXBMFYSA-N 392.327 2.761 30 50 GFEA CC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 254010487 FAOZLTXFLGPHNG-YJYMKECSSA-N 376.468 2.923 30 50 GFEA investigational Cc1ncc(CN(CCN(C)C)C(=O)CC2=C(c3ccccc3)CCC2=O)[nH]1 1704333698 DUBGZGAPFAZGJZ-UHFFFAOYSA-N 380.492 2.815 30 50 GFEA CC(C)(C)OC(=O)N1CCC([C@H](C#N)CS(=O)(=O)N2C[C@H]3CC[C@H]2C3)CC1 1875298739 LYJBKZSGSGDGDI-UAGQMJEPSA-N 397.541 2.587 30 50 GFEA Cc1ccc([C@@](O)(CCN=c2[nH]c3c(cc2C#N)CN(C)CC3)C(F)(F)F)o1 1875286016 AINHVRZTZOUBFB-SFHVURJKSA-N 394.397 2.517 30 50 GFEA Cc1c(C#N)c(-c2ccc(C(=O)N3CC4(CNC(=O)N4)C3)cc2)nc2ccccc12 2356159170 OWYFHBJJNBESQO-UHFFFAOYSA-N 397.438 2.589 30 50 GFEA CC(C)(O)C#Cc1ccccc1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 4433164 DECVGYJDVSFOTN-HXUWFJFHSA-N 390.439 2.716 30 50 GFEA Cc1cc(NC(=O)Cn2cc(-c3cccc(C#N)c3)cn2)n(-c2ccccn2)n1 48229054 VDAUXTIDZPOLIF-UHFFFAOYSA-N 383.415 2.950 30 50 GFEA Cc1nc(N2CCC(N3CCc4ccccc4C3)CC2)c(C#N)cc1C(=O)O 1529168785 LQTXUTKNUNAIST-UHFFFAOYSA-N 376.460 2.987 30 50 GFEA N#Cc1cc(N2C[C@@H]3[C@H](C2)C3(F)F)cc(N2C[C@H]3[C@H](C2)C3(F)F)c1[N+](=O)[O-] 845752009 DTUICZJVKBXZPG-RNJOBUHISA-N 382.317 2.869 30 50 GFEA CC1(C)OB([C@@]23CCN(C(=O)c4ccc5c(c4)C(=O)NCC5)C[C@@H]2C3)OC1(C)C 1875368344 KITCHELBLINGEL-KSFYIVLOSA-N 396.296 2.671 30 50 GFEA CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)Cc1nc2nc(C)cc(C)n2n1 65406026 QWAAKIQTZMHMCJ-QGZVFWFLSA-N 375.476 2.962 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc1 952979827 UTNAIKAZVWFREZ-UHFFFAOYSA-N 380.463 2.906 30 50 GFEA C=CCc1ccc(OC[C@H](O)CN2CCN(c3ccccc3)CC2)c(OC)c1 19790697 XTMZROZRPQGHAT-OAQYLSRUSA-N 382.504 2.986 30 50 GFEA C#CCN(C[C@H]1CCCO1)C(=O)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1 229550603 MTAWASSWNSACBN-DLBZAZTESA-N 391.899 2.751 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)cc1 169777780 ZDKUXLYOFHOVCK-MRXNPFEDSA-N 389.419 2.554 30 50 GFEA C=CCN1C(=O)/C(=C2/C(=O)N(C)c3c(C)cc([N+](=O)[O-])cc32)SC1=S 4906617 LDGOOIFLPFRSON-QBFSEMIESA-N 375.431 2.637 30 50 GFEA Cc1nc(CN2CCCN(/C(O)=N/[C@@H]3CCOC4(CCC4)C3)CC2)cs1 330233461 SCIJFXDHHORYIU-MRXNPFEDSA-N 378.542 2.975 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2CN(Cc3ccccc3)C[C@]23CCOC3)N=N1 2325891342 AWBIEBYMIYANRG-FPOVZHCZSA-N 380.492 2.607 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)o1 828166527 XKWATTLDDFQRQO-FQEVSTJZSA-N 392.499 2.717 30 50 GFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCC1=CCCCC1)C2 14741392 SZZXNHNLNIWUNJ-IBGZPJMESA-N 398.551 2.879 30 50 GFEA C#CC[C@]1(C(=O)OC)CCCN(C(=O)c2ccc3c(c2)CCCN3C(=O)C=C)C1 1875372187 YSTROTTWDYMRFD-QHCPKHFHSA-N 394.471 2.571 30 50 GFEA CCN=c1nc(NC(C)(C)C)[nH]c(N2CCCN(c3ccc(C#N)cc3)CC2)n1 1875334759 DBADUIDWBOSLCD-UHFFFAOYSA-N 394.527 2.524 30 50 GFEA Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)NCc2ccccc2)c1 170005405 JYUGGXDATMADHM-UHFFFAOYSA-N 387.310 2.773 30 50 GFEA CN1[C@H]2CC[C@@H]1c1c(nc(N)c(C#N)c1-c1cnc(N3CCCCC3)nc1)C2 67458774 MMPIGNLNKUYJDM-WMLDXEAASA-N 375.480 2.674 30 50 GFEA N#Cc1ccc(O[C@@H]2CCN(C(=O)Nc3cc4c(cc3F)CCC(=O)N4)C2)nc1 366612038 PUNOGAZSBMNEIU-CQSZACIVSA-N 395.394 2.662 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1cccc(F)c1 33714950 BGRDYKMAFKWCTO-CZUORRHYSA-N 386.445 2.644 30 50 GFEA C=C(Cl)Cn1c(=O)c(CN[C@@H](C)COC)cc2cc(OC)c(OC)cc21 12149466 GPVKCUIQXUJZIZ-ZDUSSCGKSA-N 380.872 2.896 30 50 GFEA C#CCCC1(CCC(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)N=N1 2325891964 PARYBFVWYSHAEY-UHFFFAOYSA-N 397.523 2.679 30 50 GFEA N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 4913860 VJCNFZLQVKHILN-UHFFFAOYSA-N 378.182 2.764 30 50 GFEA COCCN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1 4916864 CYDAIUARIRJVDY-GLEDVZQVSA-N 397.500 2.971 30 50 GFEA C=C(C)Cn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 34254860 CWFRFUHOCPXIMF-KBNLXNBLSA-N 392.463 2.511 30 50 GFEA CN(CN1C(=O)N[C@](c2ccccc2)(C(F)(F)F)C1=O)c1cccc(C#N)c1 164744604 KHOIGBYIGLOLPZ-SFHVURJKSA-N 388.349 2.962 30 50 GFEA Cc1cccc(S(=O)(=O)NC[C@H]2CCc3nc(C(F)(F)F)cn3C2)c1C#N 328643786 YXKYINJTKKKSGO-GFCCVEGCSA-N 398.410 2.623 30 50 GFEA Cc1nc[nH]c1CN(CCN(C)C)C(=O)CC1=C(c2ccccc2)CCC1=O 1704309287 PSYYNRWFUFLGBD-UHFFFAOYSA-N 380.492 2.815 30 50 GFEA N#Cc1cc(CC(=O)Nc2ccc(N3CCNCC3)cc2)ccc1Br 2325787657 NYDNQMOPJOLDGZ-UHFFFAOYSA-N 399.292 2.912 30 50 GFEA C=C(CN1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1)C(=O)O 2325851513 ASCMRMAICUFJMW-UHFFFAOYSA-N 380.444 2.664 30 50 GFEA C=CCN1C(=O)[C@@](O)(CC(=O)c2cccnc2)c2cc(Br)ccc21 1108531 YEKVZRBBUSTPPM-GOSISDBHSA-N 387.233 2.837 30 50 GFEA C=CCC(=O)N1CCC(N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)CC1 12073906 BQANUCQGMNFBNH-HXUWFJFHSA-N 383.536 2.624 30 50 GFEA C=CCN1CC[C@H](N(C)C(=O)Nc2cccc(COCCOC(C)C)c2)C1=O 253428987 RRLVCNPPFXSALA-IBGZPJMESA-N 389.496 2.879 30 50 GFEA Cc1ncccc1O[C@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1 328640540 XKVXLZFEKBXWIK-AWEZNQCLSA-N 377.853 2.757 30 50 GFEA C=CCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 2966091 QAIDXOFTWSJDAY-UHFFFAOYSA-N 394.880 2.846 30 50 GFEA O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1 1392837 VXSDUVRXFCJVRI-UHFFFAOYSA-N 376.409 2.823 30 50 GFEA CCC(=O)Nc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(OC)cc2)cc1 5524238 UCVYQKWUGXGSJX-MOSHPQCFSA-N 375.450 2.746 30 50 GFEA Cc1cc(C#N)ccc1C(=O)NS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F 129564291 ZXCQIMFGSOCFIH-UHFFFAOYSA-N 393.346 2.876 30 50 GFEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O 229871614 ZHUNRZLYKAYOQB-DFWQEVIXSA-N 375.222 2.686 30 50 GFEA CN(Cc1ccc([S@](C)=O)cc1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875263176 GDCHHLUPFMOFAX-NDEPHWFRSA-N 396.516 2.566 30 50 GFEA C=CCN1C(=O)/C(=C/c2c(NCCC)nc3ccccn3c2=O)SC1=S 12759316 DXQFVHQOIFMCBL-QBFSEMIESA-N 386.502 2.904 30 50 GFEA COc1cccc(CNN2[C@@H](S)NN[C@H]2c2cccc(OC(C)C)c2)c1O 19170968 FLAJBMJLQUFRKR-MOPGFXCFSA-N 390.509 2.515 30 50 GFEA C=CCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OC 2861474 KQKBJFXVNUEEDO-UHFFFAOYSA-N 399.329 2.834 30 50 GFEA C=C(C)Cc1c(C)nn(CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1C 225405723 ZLWCPHUYBMBKQZ-MOPGFXCFSA-N 394.519 2.816 30 50 GFEA biogenic N#Cc1ccc(Cl)c(C(=O)N[C@@H]2C[C@H](Cn3cc(Cl)cn3)C[C@H]2O)c1 1875403525 VWJGVUXTJUCTAI-IUIKQTSFSA-N 379.247 2.631 30 50 GFEA C[C@H]1CN(C(=O)N2CC[C@@H](B3OC(C)(C)C(C)(C)O3)C2)CCN(C2CC2)C1 1776007533 KANOXNVXRUMTFI-HZPDHXFCSA-N 377.338 2.691 30 50 GFEA C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1c[nH]c3ccccc13)C2 14539954 LKXQKRXGESAICV-UHFFFAOYSA-N 378.432 2.926 30 50 GFEA COc1cccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1OC 18172996 XKFHPDXSUMEWDH-UHFFFAOYSA-N 379.210 2.944 30 50 GFEA N#Cc1ccc(CN2C[C@@H]3[C@H](CNC(=O)c4ccoc4)[C@H]4CC[C@]3(C2)O4)cc1 1857735005 CHRRYWVTUULDNF-GPQLQYNLSA-N 377.444 2.561 30 50 GFEA CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1ccc2ccccc2c1 1125241 ICOSLWMSOPWRHG-UHFFFAOYSA-N 379.441 2.971 30 50 GFEA COc1cc(OC)c(/C=C2/S/C(=N\C(C)=O)NC2=O)cc1Br 5061567 FIDUCUAPJSGKRN-LFYBBSHMSA-N 385.239 2.573 30 50 GFEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N[C@@H](C)CC)nc2c1=O 72410704 PWCKCHALPQBUSZ-AWEZNQCLSA-N 380.448 2.886 30 50 GFEA C=CC(=O)Nc1cccc(C(=O)N2CCC[C@](C#N)(NC(=O)OC(C)(C)C)C2)c1 1875302795 HOYBGXMCKGSMCU-OAQYLSRUSA-N 398.463 2.834 30 50 GFEA CO[C@@H]1CC[C@H](C(=O)N(C)Cc2cc(C)no2)C[C@H]1Nc1cc(C#N)ccn1 2356170912 RWKUGGLAGHCZLP-CGTJXYLNSA-N 383.452 2.504 30 50 GFEA COc1cccc(C(=O)NC[C@@H]2CCCN(c3ccc(C#N)cn3)C2)c1OC 95529285 QKITUEKIRAMAJY-INIZCTEOSA-N 380.448 2.617 30 50 GFEA C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=O)C1=CC[C@H]2C1=CC(=O)OC1 257348895 JTPOKVNLEAJBLN-IKXHJVMWSA-N 386.488 2.703 30 50 GFEA O=C1N/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)S[C@H]1Cc1cccc([N+](=O)[O-])c1 12843833 LELTVBDGYLCUNU-ZNBBLSJYSA-N 399.388 2.667 30 50 GFEA O=C1N/C(=N\N=C2\C(=O)Nc3ccccc32)S/C1=C\c1ccc([N+](=O)[O-])cc1 15636281 BKAROPYTKTTWCN-ZROIWOOFSA-N 393.384 2.511 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 4689575 OXABRYHXDAWPGS-FQEVSTJZSA-N 390.439 2.716 30 50 GFEA COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 809337 ZVZYCHCIHWJSHI-OAHLLOKOSA-N 385.416 2.574 30 50 GFEA C=CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 2993036 ZCDBXDLFOPRXCQ-UHFFFAOYSA-N 394.880 2.846 30 50 GFEA COc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@@H]2CCO)cc1C 96794694 NMIRJINEXSUNDP-QHCPKHFHSA-N 378.516 2.924 30 50 GFEA CCCCCCCCCCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C 33353092 UVZHOQBCQXKMIR-UHFFFAOYSA-N 382.530 2.648 30 50 GFEA biogenic CC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)[C@@H]1c1ccc(F)cc1 4576394 AVZYMYRNAYIHOH-GOSISDBHSA-N 385.347 2.778 30 50 GFEA Cc1ccc(-c2cc(C(=O)N3CCN(Cc4cccc(C#N)c4)CC3)[nH]n2)o1 91380840 WRHPQWMOZDOXBT-UHFFFAOYSA-N 375.432 2.808 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2cc(C#N)ccc2F)CC1 328636931 OJOOKQBCKHDBOK-HXUWFJFHSA-N 381.455 2.891 30 50 GFEA COCc1cc(C)nc(SCC(=O)Nc2cc3c(cc2C#N)OCO3)c1C#N 1080168 MVMNUBKPALUZKS-UHFFFAOYSA-N 396.428 2.739 30 50 GFEA C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 12582960 RLPNXCACELPNGZ-HXUWFJFHSA-N 384.520 2.857 30 50 GFEA OCCC#Cc1ccc(CN2CCN(CCc3ccccc3)[C@H](CCO)C2)cc1 103650688 KDIFQRONDBOROA-RUZDIDTESA-N 392.543 2.532 30 50 GFEA O=C1[C@H]2[C@H](C(=O)N1O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 165565182 YFZWZOUTJIYJIP-QYRGKVFSSA-N 385.845 2.822 30 50 GFEA C=C(C)Cn1nc(C)c(CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1C 230203146 UBGBGXQREBXFEX-MOPGFXCFSA-N 394.519 2.816 30 50 GFEA biogenic CC(C)(O)C#Cc1cccc(C(=O)NC2CCN(Cc3cccnc3)CC2)c1 952980398 KPUCZBDTZJCHBX-UHFFFAOYSA-N 377.488 2.598 30 50 GFEA CCC[C@H]1COC[C@H]2CN(C(=O)CC3=C(c4ccccc4)CCC3=O)CCN12 1857736172 YMLKBCIBOSUBRI-RBUKOAKNSA-N 382.504 2.905 30 50 GFEA Cc1ccc(C[C@@H](NC(=O)C(=O)Nc2cc(C#N)ccn2)c2ccccn2)cc1 170617179 YQKFIMGNIHEHSV-LJQANCHMSA-N 385.427 2.695 30 50 GFEA C#CCCC1(CCC(=O)NCCCN2CCN(C)C[C@H]2c2ccccc2)N=N1 2325891991 VFWKRDQMPINBNT-FQEVSTJZSA-N 381.524 2.837 30 50 GFEA CN(C)[C@H]1CCN(C(=O)CC2=C(c3ccccc3)CCC2=O)C[C@H]1CCC(=O)O 91586549 SBYUIEUHBYKAEW-XLIONFOSSA-N 398.503 2.837 30 50 GFEA CCN(CC)C[C@@H](O)COc1ccc(CN2CCC(C#N)CC2)cc1OC 95509003 RHSRELKOONWDDT-LJQANCHMSA-N 375.513 2.512 30 50 GFEA CC(C)(C)OC(=O)NC1(CNC(=O)CC#N)CCN(Cc2ccccc2)CC1 840538244 OCFOBLVGRXKFPX-UHFFFAOYSA-N 386.496 2.576 30 50 GFEA CCC#CCN1C[C@@H]2CN(C(=O)c3ccnn3C)C[C@]2(CCc2ccccc2)C1 1772709076 LXIORFGXJKISMT-QPPBQGQZSA-N 390.531 2.840 30 50 GFEA C[C@H]1CN(C(=O)N2CC[C@H](B3OC(C)(C)C(C)(C)O3)C2)CCN(C2CC2)C1 1776007531 KANOXNVXRUMTFI-CVEARBPZSA-N 377.338 2.691 30 50 GFEA COc1ccc(N2CCN(C(=O)Cn3c(C)c(C#N)c4ccccc43)CC2)cn1 1857679465 VSFHLGWHPHCUNR-UHFFFAOYSA-N 389.459 2.574 30 50 GFEA CSCCCN1CCN(C)C2(CCN(C(=O)c3cccc(C#N)c3)CC2)C1 67786580 PBYLTDPCCQUZSR-UHFFFAOYSA-N 386.565 2.534 30 50 GFEA C[C@@H](C(O)=Nc1ccccc1)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 328605030 MAUDVOWJKVWPCG-FUHWJXTLSA-N 381.480 2.767 30 50 GFEA COc1ccc(-n2ccnc2CN2CCN(c3ccccc3C#N)C(=O)C2)cc1 82115729 LACMSWALKNFVOO-UHFFFAOYSA-N 387.443 2.601 30 50 GFEA N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)cc1 91269610 ROMLTPLFFVXMMH-LJQANCHMSA-N 381.476 2.582 30 50 GFEA C=C(C)[C@@H](CC(=O)N[C@H](C)C1CCN(C(=O)c2[nH]c(C)nc2C)CC1)OCC 1775994755 ATSDAZOOGKMQOH-RDTXWAMCSA-N 390.528 2.755 30 50 GFEA CNC(=S)N/N=C/c1cc(Cl)ccc1OS(=O)(=O)c1ccc(C)cc1 2970176 FBLVBHXRHGLKSD-VXLYETTFSA-N 397.909 2.844 30 50 GFEA Cc1cc(C/N=C(/O)c2cnn3c2C[C@H](C/N=C(/O)c2cccnc2)CC3)on1 328605400 NFVSWZZNADQBJQ-CQSZACIVSA-N 394.435 2.647 30 50 GFEA C=CCNC(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C)on2)c1 95391107 GXCNCHNEDYLRMX-SFHVURJKSA-N 389.477 2.815 30 50 GFEA N#CCCOCCN1CC[C@@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952892254 MLDWWPUBVTXLOJ-MRXNPFEDSA-N 381.358 2.568 30 50 GFEA C#CCO[C@@H](OC(=O)Cn1c(=O)sc2ccccc21)C(Cl)(Cl)Cl 3106445 FNFLLUMKRAWHFC-LBPRGKRZSA-N 394.663 2.952 30 50 GFEA CCCOc1ccc(CCn2ccc3[nH]c(=O)c(C#N)cc3c2=O)cc1OC 67756040 OGJYDQIRHBOPGP-UHFFFAOYSA-N 379.416 2.602 30 50 GFEA CCN1C(=O)/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc21 16192461 FVJRKHLAILELJD-KNTRCKAVSA-N 377.853 2.698 30 50 GFEA C=CCn1c(SCc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 629029 UYYFSJPWIVEOPU-UHFFFAOYSA-N 376.869 2.565 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(C)C)cc1 100494888 OKQAJGCEGJXFPL-HXUWFJFHSA-N 384.476 2.910 30 50 GFEA C=CCOc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 20652965 VIIBZRZNHCOKNC-UHFFFAOYSA-N 380.444 2.938 30 50 GFEA N#Cc1cccc(N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)n1 91327124 FGNUOXOYYXZIEZ-UHFFFAOYSA-N 375.476 2.800 30 50 GFEA C#CCOC(=O)O/N=c1/sc2ccccc2n1CCSC(=O)OCC#C 3106424 KEGAZPKAUHFIDQ-OBGWFSINSA-N 390.442 2.808 30 50 GFEA C=CCc1cc(CN2C[C@H]3CN(CCC)C[C@]3(CO)C2)cc(OC)c1OCC 1772811775 YWPDAZZHPRFXFW-NFBKMPQASA-N 388.552 2.959 30 50 GFEA CCc1onc(C)c1/C(O)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 328602560 CBXIPSQXHQMUTQ-SCLBCKFNSA-N 387.484 2.972 30 50 GFEA Cc1nc2cc(C(=O)N3CCN(c4ccccc4C#N)C(=O)C3)ccc2s1 82138952 ONGVIFWEXAQXNB-UHFFFAOYSA-N 376.441 2.965 30 50 GFEA CCn1c(O)nnc1[C@H]1[C@@H](C2CC2)CCN1C(=O)Cc1ccccc1CC#N 1875400932 DCHVXDRVTKEWCR-IEBWSBKVSA-N 379.464 2.612 30 50 GFEA CN(C[C@@H]1CC(=O)N(C2CCCC2)C1)S(=O)(=O)c1ccc(C#N)cc1Cl 952971511 DRCTWXBFBNOHDX-AWEZNQCLSA-N 395.912 2.623 30 50 GFEA C=CCC(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3[nH]2)C[C@H]1C(F)F 2325878265 JLLVCQPGGNTOTG-HNNXBMFYSA-N 383.345 2.940 30 50 GFEA Cc1ccccc1CN1CCN(Cc2ccc(C#CCCO)cc2)C[C@H]1CCO 104468993 ICCAGKUWRSEODX-RUZDIDTESA-N 392.543 2.798 30 50 GFEA C=CCc1ccccc1OCCN(C)C(=O)CCc1c(C)nc2ncnn2c1C 55368897 HZXSHFGXKABKBN-UHFFFAOYSA-N 393.491 2.940 30 50 GFEA COc1ccc(N2CCN(C(=O)c3cc(C#N)c(O)nc3C)CC2(C)C)cc1 77487629 RRSXVYCZVUBCCA-UHFFFAOYSA-N 380.448 2.717 30 50 GFEA O=C(C#CC1CCC1)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875298031 MLJKYZHIARQRRA-MRXNPFEDSA-N 386.459 2.898 30 50 GFEA COc1ccc(CCCC(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)cc1 82156817 SSAOZSAWWHXDDG-UHFFFAOYSA-N 377.444 2.765 30 50 GFEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cn(Cc2c(F)cccc2F)nn1 12057017 HITLZRDSRGEQRA-ZDUSSCGKSA-N 376.407 2.606 30 50 GFEA COc1cc(NC(=O)c2ccccc2)c(Cl)cc1N/N=C1\C(=O)NN=C1C 22340088 MMPWYUNWNDTJKW-UHFFFAOYSA-N 385.811 2.875 30 50 GFEA Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1 263624605 RXOSUIMABBXDSP-BEFAXECRSA-N 397.493 2.869 30 50 GFEA C=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccnc1 55358606 BFSYRYBJZBEDLL-HXUWFJFHSA-N 396.535 2.676 30 50 GFEA C[C@H]1Cc2cc(S(=O)(=O)NC(=O)c3cccc(CC#N)c3)cc(Cl)c2O1 170628855 XBZUTWLMFLMCIU-NSHDSACASA-N 390.848 2.848 30 50 GFEA C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)c1cc(S(N)(=O)=O)ccc1OC 1506424335 IYOTZHVXBSGZAK-HUUCEWRRSA-N 376.478 2.634 30 50 GFEA N#Cc1c(F)cccc1-n1ccc(=NC(=O)NCC[C@@H](O)C2CCCCC2)[nH]1 2325852588 LRHFLAPVAGYSOL-GOSISDBHSA-N 385.443 2.758 30 50 GFEA COc1ccc(-c2noc([C@@H](C)NC(=O)N3CCC(C#N)CC3)n2)cc1OC 534646658 XECKQNNBEZQWMR-GFCCVEGCSA-N 385.424 2.760 30 50 GFEA O=C(C[C@H]1SC(=Nc2nc(-c3ccc(F)cc3)cs2)NC1=O)NC1CC1 1875267401 NZZUYSYKVVNSJJ-CYBMUJFWSA-N 390.465 2.837 30 50 GFEA C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc2ccccc2c1 15077161 YPCLPQLVZMGKOR-OAQYLSRUSA-N 379.504 2.955 30 50 GFEA CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl 101401221 SWKVXATYIDRWNL-PVKAUPSBSA-N 379.290 2.615 30 50 GFEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1C(F)(F)F 136040822 SNJGQVOUELDYGB-KGLIPLIRSA-N 395.362 2.581 30 50 GFEA COc1ccc(NC(=O)N2CCN(C3Cc4ccccc4C3)CC2)cc1C#N 299783028 XDHBRUUSCJCJEH-UHFFFAOYSA-N 376.460 2.884 30 50 GFEA O=S(=O)(NC1CCCC1)c1ccc(N/N=C/c2ccc3c[nH]nc3c2)nc1 2325705599 HUTPMDUKKOPPQE-KEBDBYFISA-N 384.465 2.625 30 50 GFEA Cc1c(C(=O)N(CCc2ccccc2)C2CCN(C)CC2)cnc(O)c1C#N 72481163 SFVAEGRWDLATRL-UHFFFAOYSA-N 378.476 2.746 30 50 GFEA CN1C(=O)C[C@@H](C/N=C(/O)[C@H]2CCOC2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1 328605026 LZRMGBGPKWRMQI-CKFHNAJUSA-N 386.427 2.524 30 50 GFEA COc1cc([C@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)ccc1O 1848444178 SGCIBEDLMCYFDH-ACZWYYKOSA-N 378.388 2.910 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cc(=O)cc(C)o2)C1 1857739739 QNARPGSKYANCBY-INIZCTEOSA-N 382.416 2.760 30 50 GFEA C=CCC(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3[nH]2)C[C@@H]1C(F)F 2325878266 JLLVCQPGGNTOTG-OAHLLOKOSA-N 383.345 2.940 30 50 GFEA C#CCOc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1Br 2815467 DCSDPKBKWKZQNX-JYRVWZFOSA-N 379.235 2.568 30 50 GFEA C/C(O)=N/[C@@H](CC(=O)N(CCC(=O)O)C1CCOCC1)c1c(F)cccc1F 328594875 FHUUJPIYRWPHAK-INIZCTEOSA-N 398.406 2.855 30 50 GFEA CCOc1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1C#N 96147866 HHSKNHWQFITUBG-UHFFFAOYSA-N 376.420 2.578 30 50 GFEA N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CCOCCC3(F)F)CC2)c(F)c1 1875296559 DDAWPSHEJQUEGC-QGZVFWFLSA-N 381.398 2.844 30 50 GFEA COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCCC#N)c3ccccc32)c(OC)c1 2880770 TVNGXBHTTQKCIP-JOCHJYFZSA-N 394.427 2.815 30 50 GFEA C[C@@](C#N)(CCC(=O)ON1C(=O)CCC1=O)SC(=S)c1ccccc1 59473596 XQQHRPPQBDALBV-KRWDZBQOSA-N 376.459 2.765 30 50 GFEA N#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@@H](CO)[C@@H](c2ccsc2)C1 249423070 DXVWSWHEFAYTQL-DZGCQCFKSA-N 382.894 2.670 30 50 GFEA C=CCN1CCC[C@H]1C(=O)N1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 1772702943 AMBGFQQOINRUMP-PQCJFMQRSA-N 399.579 2.914 30 50 GFEA C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(O)C3 1772820474 PYPRWTSCIQSVKE-TWRNJQHCSA-N 376.493 2.783 30 50 GFEA CC(C)CN1CCc2[nH]cnc2C12CCN(C(=O)c1cccc(C#N)c1)CC2 92028761 ROIIWBVTFXLLQV-UHFFFAOYSA-N 377.492 2.927 30 50 GFEA C=C(C)[C@@H](CC(=O)NS(=O)(=O)c1cc(Br)cs1)OCC 806096113 IFFNCHBLRFNUDB-SNVBAGLBSA-N 382.301 2.687 30 50 GFEA OC1=N[C@@H](Cc2cn(C/C(O)=N/[C@@H](c3ccccc3)C3CCC3)nn2)C(O)=N1 328609646 FLFOQYLIKJAPOM-RDJZCZTQSA-N 382.424 2.571 30 50 GFEA COc1cc(N2CC(=O)C(c3nc(C)c(C)s3)=C2N)cc(OC)c1OC 13735075 UIJOBNUILXYPRB-UHFFFAOYSA-N 375.450 2.502 30 50 GFEA COc1ccc2c(c1)/C(=N\NS(=O)(=O)c1ccc(CC(C)C)cc1)C(=O)N2 17079108 WZVZCBIRSPNPFQ-UHFFFAOYSA-N 387.461 2.528 30 50 GFEA C[C@H](NC(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)C1=CCN(C)CC1 286734745 IDBLXBPMYFJPBV-HNNXBMFYSA-N 386.471 2.901 30 50 GFEA C[C@H](C#N)S(=O)(=O)c1ccc(N=C(O)C(=O)N2CCc3ccccc32)cc1 328596739 WZHCTXTUMGXMRA-CYBMUJFWSA-N 383.429 2.550 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/CC2(OC)CCC2)[C@@H]1c1cnn(C)c1 328624709 KASNKULIFOWKCV-FUHWJXTLSA-N 377.533 2.608 30 50 GFEA C#C[C@](C)(O)[C@H]1C=C2C(C)(C)CCC[C@]2(C)n2c(=O)c3ccccc3c(=O)n21 13549282 NZZNTRXWOXNNDD-LEOXJPRUSA-N 378.472 2.954 30 50 GFEA O=C1[C@@H]2[C@@H](C(=O)N1O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 165564901 YFZWZOUTJIYJIP-DDWSOYLRSA-N 385.845 2.822 30 50 GFEA CN(C)c1ccc(/C=C2\S/C(=N\N=C3\C(=O)Nc4ccccc43)NC2=O)cc1 5248100 GSFGBWBCNIACBY-WJDWOHSUSA-N 391.456 2.669 30 50 GFEA C=C1CC(C(=O)N(Cc2cn([C@H](Cc3ccccc3)C(=O)O)nn2)CC2CC2)C1 1875356430 VFSPKBIUYKLNNC-HXUWFJFHSA-N 394.475 2.851 30 50 GFEA C[C@@H](NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1)C1CCN(C)CC1 1776007596 OIRPVADZKVVEGN-OAHLLOKOSA-N 379.354 2.985 30 50 GFEA CC(C)(C)OC(=O)N1CCC[C@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1 201292930 UEKDWYQGXIOIJE-HNNXBMFYSA-N 377.294 2.754 30 50 GFEA in-vitro Cc1ccc(-n2c(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)n[nH]c2=O)cc1 169779814 CNEWLADHQHDGED-UHFFFAOYSA-N 387.443 2.761 30 50 GFEA CC(=O)/C=C(/C)O[Sn](Cl)(Cl)O/C(C)=C\C(C)=O 170172463 DTMARTPDQMQTRX-VGKOASNMSA-J 387.835 2.918 30 50 GFEA COc1nccc(N2CCC(n3nccc3NC(=O)CC(C)C)CC2)c1C#N 67688507 IPIXJVKPGAMKPF-UHFFFAOYSA-N 382.468 2.984 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(Cc2ccc(F)c(C#N)c2)CC1 328635815 NPTTUIVBACOSSM-HXUWFJFHSA-N 381.455 2.891 30 50 GFEA C=C1CON(C(=O)c2cc(-c3cccnc3)nc3c2cnn3Cc2cccnc2)C1 1875319690 NXPFLJAPUWEYNU-UHFFFAOYSA-N 398.426 2.880 30 50 GFEA C#CCCC1(CCNC(=O)c2cnn([C@H]3CCCOC3)c2C(F)(F)F)N=N1 2325887353 JVGFOSQNSQVLEU-LBPRGKRZSA-N 383.374 2.949 30 50 GFEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@]2(CC1)CN(C)C(=O)O2 72147186 PHCSMZXGEIBUAR-NRFANRHFSA-N 380.448 2.655 30 50 GFEA C=CCN1CCN(c2ccc(C(=O)N3CCC[C@H](C(=O)CC(C)C)C3)cn2)CC1 67974768 SEIRRCRBWGRWPT-FQEVSTJZSA-N 398.551 2.857 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CCCN(Cc3cccnc3)C2)c1 1506417986 PXWATLOCDKLGES-NRFANRHFSA-N 377.488 2.598 30 50 GFEA COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)c1 6670012 QSXRMJKYBAHNLM-UHFFFAOYSA-N 378.388 2.777 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)cc1 4687024 DDVADGNCURMPKL-IBGZPJMESA-N 397.496 2.925 30 50 GFEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@@]2(CC1)CN(C)C(=O)O2 72147185 PHCSMZXGEIBUAR-OAQYLSRUSA-N 380.448 2.655 30 50 GFEA Cc1noc(C)c1C/C(O)=N/CCCN=c1[nH]cnc2ccc([N+](=O)[O-])cc12 328592805 ZFMWOZXSNYEZGA-UHFFFAOYSA-N 384.396 2.566 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)NC2CCN(C(=O)C3CCCC3)CC2)c1 1506399338 FAGKBYGVCMJARJ-UHFFFAOYSA-N 382.504 2.720 30 50 GFEA O=C1CSC(=S)N1/N=C/c1ccccc1OS(=O)(=O)c1ccccc1 2959870 WQBQHMBQGWGPOS-LICLKQGHSA-N 392.483 2.649 30 50 GFEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccs1 55271312 SOXZIBUFJWGFNE-SFHVURJKSA-N 387.549 2.952 30 50 GFEA C=CCOc1ccc(C(=O)N2CCN(CC3CC3)[C@H](CCO)C2)cc1OCC 55358811 KNLLCQCDBHSMIZ-LJQANCHMSA-N 388.508 2.569 30 50 GFEA C#CCCC1(CCNC(=O)c2ccc(NC(=O)Cc3cccnc3)cc2)N=N1 2325891594 PNNXKFLJYLMMHZ-UHFFFAOYSA-N 375.432 2.958 30 50 GFEA C=CCc1ccccc1OC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 96134157 KGKOYEOMROTYLZ-OAQYLSRUSA-N 382.504 2.986 30 50 GFEA CCN=C(NCC)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 2176651 ALIZOEOELNHVFQ-GFCCVEGCSA-N 384.299 2.800 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 6786350 MPETWXOICJOTCE-IBGZPJMESA-N 397.427 2.929 30 50 GFEA CC1(C)OB([C@@]23CCN(C(=O)c4ccc5c(c4)C(=O)NCC5)C[C@H]2C3)OC1(C)C 1875368345 KITCHELBLINGEL-OPAMFIHVSA-N 396.296 2.671 30 50 GFEA C#CCCC1(CCNC(=O)c2cn(-c3cccc(C(F)(F)F)c3)nn2)N=N1 2325890984 KGOOSTBVVFWIFA-UHFFFAOYSA-N 376.342 2.982 30 50 GFEA C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 4214166 ZRZNJUXESFHSIO-BKUNHTPHSA-N 378.509 2.885 30 50 GFEA biogenic,in-man COc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1Cn1cc([N+](=O)[O-])cn1 6921744 FMSCRIDHAYSVKY-GQCTYLIASA-N 381.392 2.786 30 50 GFEA Cc1cccc(S(=O)(=O)CCCO/N=C(\N)CN2[C@@H](C)CCC[C@H]2C)c1 253430729 SAEPGKZOPYDAKE-CALCHBBNSA-N 381.542 2.711 30 50 GFEA CC(=O)N1CCCN(C(=O)c2ccc(-c3nc(C)cc(C)c3C#N)cc2)CC1 426518927 HKJJGJNNJSGFJP-UHFFFAOYSA-N 376.460 2.932 30 50 GFEA COc1ccc(-c2noc([C@H](C)NC(=O)N3CCC(C#N)CC3)n2)cc1OC 534646665 XECKQNNBEZQWMR-LBPRGKRZSA-N 385.424 2.760 30 50 GFEA C=CCN(Cc1cnc2c(-c3ccccc3)cnn2c1)[C@H]1CCS(=O)(=O)C1 67458901 MROLAACZROUVDC-SFHVURJKSA-N 382.489 2.571 30 50 GFEA CC[C@@H](O)c1cc2n(n1)CCN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 223931640 GLWQLLGSPHOIAA-HXUWFJFHSA-N 379.460 2.876 30 50 GFEA CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)nc(C(F)(F)F)c2)OC1(C)C 169951918 WYXSJKWEYULIFJ-UHFFFAOYSA-N 399.027 2.699 30 50 GFEA in-vitro N#Cc1c(N)sc2c1CCN(C(=O)c1cccnc1OCC(F)(F)F)C2 134603145 LOKQPAGDPMIHFC-UHFFFAOYSA-N 382.367 2.737 30 50 GFEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc(N2CCCCS2(=O)=O)c1 828327503 YMVDLVZSZQISBB-GHRIWEEISA-N 398.440 2.714 30 50 GFEA C#CCCC1(CCNC(=O)c2cnn(-c3ccccn3)c2C(F)(F)F)N=N1 2325891126 RUCJFMOKDHLAMD-UHFFFAOYSA-N 376.342 2.982 30 50 GFEA C#CCCC1(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)N=N1 2325900270 RQVGSYFDELZVRP-UHFFFAOYSA-N 390.343 2.858 30 50 GFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1 6813037 GCNQCRDLGFVJDR-LJQANCHMSA-N 379.460 2.920 30 50 GFEA C[C@@H](CCNC(=O)c1ccc(-c2ccccc2C#N)cc1)N1CCN(C)CC1 426441668 ADBQAQAZNUXWPW-SFHVURJKSA-N 376.504 2.981 30 50 GFEA O=C1C=C(Nc2ccccc2C(=O)O)C(=O)C=C1Nc1ccccc1C(=O)O 1228526 ZICRATSMKAPMHF-UHFFFAOYSA-N 378.340 2.527 30 50 GFEA CC/N=C(\NCC)S[C@@H]1CC(=O)N(c2cccc(Br)c2)C1=O 5016969 HJVGIMVBZKWRCW-GFCCVEGCSA-N 384.299 2.800 30 50 GFEA C=CCN(C)C(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 154188066 JTAXUUMMMUUBDF-HSZRJFAPSA-N 389.455 2.810 30 50 GFEA CC[C@H](C(O)=Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1)N1CCCC1=O 329407791 BFCNJPLYIVVWMJ-MRXNPFEDSA-N 393.871 2.801 30 50 GFEA CC1(C)OB([C@]23CCN(C(=O)c4ccc5c(c4)C(=O)NCC5)C[C@H]2C3)OC1(C)C 1875368346 KITCHELBLINGEL-ZHRRBRCNSA-N 396.296 2.671 30 50 GFEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1O 1163477 VWDYASXDXIHYFT-GZTJUZNOSA-N 392.411 2.791 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H]2CCN(Cc3ccccc3F)C2)o1 952985662 GKCDFAWHQSAMID-INIZCTEOSA-N 384.451 2.793 30 50 GFEA COC(=O)c1cnc(N/N=C(\C)c2ccc3c(c2)OCO3)nc1C(F)(F)F 4587127 QKKADDRIUMILGS-GZIVZEMBSA-N 382.298 2.847 30 50 GFEA N#Cc1cc(F)ccc1S(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1 268084749 QRUFJCOCXPXNOV-UHFFFAOYSA-N 388.420 2.504 30 50 GFEA CN(C)CCN(C[C@@H]1CCCO1)C(=O)c1cccc(-c2cccnc2C#N)c1 299769685 PIMNEDWLUKRRSY-IBGZPJMESA-N 378.476 2.803 30 50 GFEA C=CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nnc1-c1ccco1 1080781 PMPRCKCVJHCVMA-UHFFFAOYSA-N 398.496 2.774 30 50 GFEA CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1OC 1160927 YLUWDJKAWNZJQS-FOKLQQMPSA-N 395.419 2.585 30 50 GFEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(OC)cc1F)CCN2C 92045934 OWAFMIZIAUAUQA-NRFANRHFSA-N 375.488 2.519 30 50 GFEA Cc1ccc(S(=O)(=O)O[C@H]2CO[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1 263624606 RXOSUIMABBXDSP-DNVCBOLYSA-N 397.493 2.869 30 50 GFEA CCNC(=S)/N=C(\NCCc1ccc(OC)cc1)Nc1nc(C)cc(C)n1 2860425 FHFFJKWVBCFQAK-UHFFFAOYSA-N 386.525 2.597 30 50 GFEA C=CCN1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)C(=O)[C@H]1Cc1ccccc1 771832721 CXIRZUHLKKLWBB-GOSISDBHSA-N 399.472 2.624 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 17836322 IKPKMMWLTAJQIK-KRWDZBQOSA-N 382.372 2.556 30 50 GFEA C=CCNC(=S)N/N=C/c1ccc(OC(=O)c2cccs2)c(OC)c1 2968941 SIFXSIQCGMWAEY-YBFXNURJSA-N 375.475 2.960 30 50 GFEA COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C 4097785 BDQNCUODBJZKIY-BILCURGMSA-N 390.476 2.611 30 50 GFEA in-vitro C#CCN1C(C)=C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C 4475260 BITHABUTZRAUGT-IBGZPJMESA-N 398.415 2.911 30 50 GFEA in-vitro COc1cc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc(OC)c1O 4753260 RPYPJMJLSPBJSU-ZDUSSCGKSA-N 380.352 2.773 30 50 GFEA CC(C)c1ccc(N2C[C@@H](C(=O)N3CCCn4nc(C#N)cc4C3)CC2=O)cc1 952863192 CLDBDSMLZBQILB-KRWDZBQOSA-N 391.475 2.664 30 50 GFEA COc1nccc(N2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)c1C#N 91434640 JVYQPJFAIOKQNJ-JOCHJYFZSA-N 391.475 2.766 30 50 GFEA N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)cc1 91617010 BIRUWQZUEUNJEF-UHFFFAOYSA-N 388.471 2.998 30 50 GFEA Cc1ccc(S(=O)(=O)OCC[C@@H]2CCN(C(=O)OC(C)(C)C)C2=O)cc1 263623792 KUIXJQZIMFEJOO-AWEZNQCLSA-N 383.466 2.874 30 50 GFEA COCCn1nc2c(c1C(=O)NCc1ccc(C)c(C#N)c1)C[C@H](C)O[C@@H]2C 1875316153 XRSPTAYAIWXUFE-LSDHHAIUSA-N 382.464 2.662 30 50 GFEA OC1=NC[C@]2(CCN(/C(O)=N/Cc3cc(Cl)c4c(c3)OCCCO4)C2)C1 330340493 XZNMGRBYRHANHB-SFHVURJKSA-N 379.844 2.968 30 50 GFEA C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC 101021604 DGJZFXNOWRSZPO-JAWRKUONSA-N 398.846 2.892 30 50 GFEA C[C@@H]1CC(O)=N[C@H](C(=O)N2CC[C@](C)(C/N=C(/O)[C@@H]3C[C@H](C)CC(O)=N3)C2)C1 329099500 ZEEYYVUHXIIYEL-ZSORPBTDSA-N 392.500 2.692 30 50 GFEA COC(=O)c1sc(NC(=O)COc2ccc(C)cc2[N+](=O)[O-])c(C#N)c1C 6690873 JYVSZZXEVJFZKM-UHFFFAOYSA-N 389.389 2.949 30 50 GFEA COc1ccc(N2CCCN([C@H]3CCN(c4ccc(C#N)cc4)C3=O)CC2)cc1 240551628 GUZFAAYDZLZBJX-QFIPXVFZSA-N 390.487 2.884 30 50 GFEA CC1(C)OB(C2CCN(C(=O)N[C@H]3CCN4CCCC[C@@H]34)CC2)OC1(C)C 1875389765 CTTBLDYIXYFJAK-IRXDYDNUSA-N 377.338 2.881 30 50 GFEA Cc1cc(N2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)CC2)cc(C)n1 952962757 IICZZBOCQKFZEE-UHFFFAOYSA-N 377.488 2.783 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccncc1 5045156 KOMBQMRNCMGUIA-GOSISDBHSA-N 382.416 2.623 30 50 GFEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21 1159120 RIGTVXFTAFILMU-LJQANCHMSA-N 384.229 2.890 30 50 GFEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1 252428705 WENBHONYSBZUPR-OXGWSZEBSA-N 387.233 2.542 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCCN(C(=O)C(F)(F)F)CC1 952982333 WKEYDTLDKNAOIZ-UHFFFAOYSA-N 394.393 2.816 30 50 GFEA C[C@@H](CCC(=O)N1CCCN(C(=O)c2ccccc2C#N)CC1)N1CCCCC1 1704332562 SLQOBKJSQRMTJY-IBGZPJMESA-N 396.535 2.887 30 50 GFEA C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2sc(C)c(C)c2c1=O 2860713 LMTXSTBCTCOVSP-CYBMUJFWSA-N 393.534 2.648 30 50 GFEA CN(C)[C@@H]1CCc2cc(Br)ccc2N(C(=O)CSCC#N)C1 857881856 CMDUMBDGEKYHJA-CQSZACIVSA-N 382.327 2.915 30 50 GFEA NC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1 657791 DXDKWXLSAGJSRJ-GIJQJNRQSA-N 378.251 2.835 30 50 GFEA C=CCc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OCC(=O)OCC 1772715445 FHMHCPNJXMDUGM-ZROIWOOFSA-N 377.418 2.690 30 50 GFEA C=C[C@@](C)(O)CC(=O)N1CCC[C@H](C2CCN(C(=O)c3cccnc3)CC2)CC1 1775989945 AOQGXXDVRRGIRG-FDDCHVKYSA-N 399.535 2.890 30 50 GFEA C#CCCC1(CCNC(=O)c2ccc(N3CCCS3(=O)=O)cc2Cl)N=N1 2325891044 NFFXGXBKKDKRHS-UHFFFAOYSA-N 394.884 2.575 30 50 GFEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(O)c(OC)c2)cc1 6876045 VHTKKEKVJMSLJK-YBFXNURJSA-N 385.449 2.924 30 50 GFEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCC(F)F)nc2c1=O 72447314 OHPKPYNVYYMSGU-UHFFFAOYSA-N 376.363 2.554 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCC(CNC(=O)[C@H]3CC(C(C)C)=NO3)CC2)n1 952969104 HKFTXAAJVKTDCL-LJQANCHMSA-N 383.496 2.704 30 50 GFEA CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1 95571779 VAJGULUVTFDTAS-GOSISDBHSA-N 389.333 2.863 30 50 GFEA investigational Cc1c(CN[C@@H]2C[C@H](Cn3ccnc3-c3ccccc3)C[C@H]2O)cc(C#N)n1C 1875398902 IOJVVSQDUYGPJP-MTNREXPMSA-N 389.503 2.998 30 50 GFEA C[C@H]1CCCN(CCOc2ccccc2CN2CCn3nc(C#N)cc3C2)C1 826805708 UCEUBRCJNRJVJI-SFHVURJKSA-N 379.508 2.881 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@]23CCCN(CCc2ccccc2)C3=O)cn1 2356149852 XGKMYMUEUOVERS-QHCPKHFHSA-N 388.471 2.793 30 50 GFEA COC(=O)C1(CS(=O)(=O)Oc2ccc(N=C(O)c3ccco3)cc2)CCC1 328594076 NWIAQWODDLZGQS-UHFFFAOYSA-N 393.417 2.968 30 50 GFEA Cc1ccc(C#N)c(N2CCC3(CC2)CC(=O)N(Cc2c(C)noc2C)C3)n1 95372819 LWZOTEMCVYHANL-UHFFFAOYSA-N 379.464 2.886 30 50 GFEA C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 257350595 YQFFZFJGQASTTP-YFMXIVDMSA-N 386.488 2.705 30 50 GFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCCC(C)C)C2 14733059 KLYSKOAQJQZLGX-INIZCTEOSA-N 376.570 2.751 30 50 GFEA Cn1cc(C#N)cc1C(=O)N1CCC[C@]2(CCc3c(O)nc(C(C)(C)C)nc32)C1 1857695519 MXFBOMTTXXIDBP-QFIPXVFZSA-N 393.491 2.810 30 50 GFEA COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc(Br)c1OC 936849 VOMFWLPLFQMNKA-CQSZACIVSA-N 393.241 2.936 30 50 GFEA Cc1c(C#N)c2ccccc2n1CC(=O)N(C)[C@H]1C[C@H]2CC(=O)N(C)C[C@H]2C1 2356165221 YUTUPGWLBHMIHV-BBWFWOEESA-N 378.476 2.537 30 50 GFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 727473 NCQILIPFKFJKRW-INIZCTEOSA-N 385.416 2.906 30 50 GFEA CCOC1CCN(C(=O)[C@H]2CC[C@@H](NC(=O)c3cc(F)cc(C#N)c3)C2)CC1 72463866 SMDSZMWOVFNXQW-MAUKXSAKSA-N 387.455 2.623 30 50 GFEA C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@H](O)[C@]2(F)[C@]2(C)C=CC(=O)C=C12 257356413 HVWBUMMATJTVNI-COAIOKGQSA-N 394.458 2.873 30 50 GFEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1 252428706 WENBHONYSBZUPR-UGCUUYFESA-N 387.233 2.542 30 50 GFEA N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 4832237 OMZIFCQZLJKMAQ-UHFFFAOYSA-N 378.182 2.764 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H](CSCc2ccccc2)C(=O)O)cc1 4687026 DDVADGNCURMPKL-LJQANCHMSA-N 397.496 2.925 30 50 GFEA CCOc1ccc(CC(NCCO)=C2C(=O)CC(C)(C)CC2=O)cc1OCC 100147593 VMZPANOAIBGEAJ-UHFFFAOYSA-N 389.492 2.821 30 50 GFEA C[C@H](OC(=O)c1cncc(OCC(F)F)c1)C(=O)Nc1cccc(C#N)c1 170678401 GUYBNWAOLGAMRT-NSHDSACASA-N 375.331 2.781 30 50 GFEA CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 245226855 OQHXIIAULCPYIJ-CZPKMVNUSA-N 388.265 2.656 30 50 GFEA C=CCN1C[C@@H]2CN(Cc3cc(OC)c(OCC)cc3Cl)C[C@]2(C(=O)O)C1 96149397 IIFZVLXCIBABHF-FOIQADDNSA-N 394.899 2.752 30 50 GFEA CN(C)c1ccc(CC(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)cc1 1565529518 USEQMNDMBWATIH-SFTDATJTSA-N 379.460 2.519 30 50 GFEA CCN(C)C[C@@H]1CCN(c2nc(N3CC[C@H](CN(C)CC)C3)ccc2C#N)C1 221934332 DBJNYNFAKKSZLL-MOPGFXCFSA-N 384.572 2.509 30 50 GFEA C=CCNC(=O)[C@@H](C)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1 1506400355 DCKOFGMOBYUFDN-GOSISDBHSA-N 393.531 2.901 30 50 GFEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=S)cc2OCC)cc1 2531853 KYSNLKMZZTWGET-CIAFOILYSA-N 387.461 2.870 30 50 GFEA COC(=O)c1nsc(N=C(O)Cc2c(C)nn(CC(F)(F)F)c2C)n1 328595369 SNHMMMOFBIECDJ-UHFFFAOYSA-N 377.348 2.531 30 50 GFEA COc1ccccc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 4755665 HKXLFSKBLLTMOH-KKJJZKEWSA-N 396.472 2.954 30 50 GFEA C=CCS(=O)(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1 91817742 UXGIVNGRGOYXFZ-QGZVFWFLSA-N 375.494 3.000 30 50 GFEA C[C@@H]1CN(C(=O)c2cc3cccnc3s2)CC[C@H]1Nc1cncc(C#N)n1 1875333640 FQFADMANYAKOSR-IUODEOHRSA-N 378.461 2.921 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1 17139061 MHWRVPPBAFAJNB-GOSISDBHSA-N 382.416 2.623 30 50 GFEA biogenic COc1ccccc1N1CCN([C@@H]2CCCN(c3cccc(C#N)n3)C2)CC1 72140222 LMDSIVQSESCKMK-LJQANCHMSA-N 377.492 2.753 30 50 GFEA N#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@H](c2ccsc2)[C@@H](CO)C1 249423071 DXVWSWHEFAYTQL-UKRRQHHQSA-N 382.894 2.670 30 50 GFEA C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13677719 ZUEJIODQGRIMPE-ZDUSSCGKSA-N 391.320 2.837 30 50 GFEA N#Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)cn1 1857731489 SBWFGEVRCCLDNJ-VQTJNVASSA-N 377.444 2.841 30 50 GFEA C#C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 843638416 LKFRDXAMWZFOBK-AZUAARDMSA-N 382.485 2.578 30 50 GFEA C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)SC1=S 15016603 ZGXYEDLSEKJVDB-ZROIWOOFSA-N 379.459 2.936 30 50 GFEA CS(=O)(=O)Nc1cc(C(F)(F)F)c(C#N)cc1I 82048822 ZYCQEKLESGZXKU-UHFFFAOYSA-N 390.124 2.553 30 50 GFEA C[C@@H]1Cc2cc(S(=O)(=O)NC(=O)c3cccc(CC#N)c3)cc(Cl)c2O1 170628854 XBZUTWLMFLMCIU-LLVKDONJSA-N 390.848 2.848 30 50 GFEA C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 257356414 HVWBUMMATJTVNI-WRLRHVCKSA-N 394.458 2.873 30 50 GFEA C=CCn1c(SCCC(=O)NC2CCCCC2)nnc1C1CCNCC1 426470941 RFVVOQLSCPMSRX-UHFFFAOYSA-N 377.558 2.862 30 50 GFEA CC/N=C(/NC[C@H]1CCOc2ccccc21)N1CCN(Cc2cc(C)on2)CC1 262801048 RCQGHKKPLHOLIH-GOSISDBHSA-N 397.523 2.632 30 50 GFEA COc1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 32577558 UKIDIZRLHHRJLE-MFOYZWKCSA-N 399.812 2.578 30 50 GFEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)Cc2c[nH]c3ccccc23)cc1 1565531180 RXQMKUGIOMYEMT-SFTDATJTSA-N 375.428 2.935 30 50 GFEA N#Cc1cc(F)cc(C(=O)N2C[C@@H](O)[C@H](Cc3ccnc4ccccc34)C2)c1 1857722523 XKHKTJMBUUXQFN-DYESRHJHSA-N 375.403 2.921 30 50 GFEA N#CCCn1cc(C(=O)Nc2nccs2)c(-c2ccc3c(c2)OCCO3)n1 3354162 LBLBJJKQWHUHOB-UHFFFAOYSA-N 381.417 2.944 30 50 GFEA COc1ccc(CCN/C(C)=C2\C(=O)O[C@H](c3ccccc3)C2=O)cc1OC 100319950 GJLVQGPMCXGWJD-LUDQZLGDSA-N 381.428 2.977 30 50 GFEA Cc1ccc(C[C@H](C#N)Sc2nnnn2-c2ccc3c(c2)OCCO3)cc1 116613837 CROREAANQFXOKZ-MRXNPFEDSA-N 379.445 2.969 30 50 GFEA Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)cn1 328616172 BKQLGARRDZOSBJ-INIZCTEOSA-N 377.853 2.757 30 50 GFEA CN(C)c1ncccc1N(C)C(=O)[C@H]1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1 450114634 AQWDKOAIVDVRFB-AWEZNQCLSA-N 397.866 2.689 30 50 GFEA Cc1ccc(S(=O)(=O)OCCOCCNC(=O)OCc2ccccc2)cc1 575409824 BDNVZFIGDYNZFH-UHFFFAOYSA-N 393.461 2.643 30 50 GFEA C#CC[C@]1(C(=O)N2CCC(O)(CC=C)CC2)CCCN1C(=O)OC(C)(C)C 924436048 IQXCADSJOSQECI-OAQYLSRUSA-N 376.497 2.709 30 50 GFEA CC(=O)[C@@H]1[C@H](c2ccncc2)[C@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Cl)ccc3N12 230060775 DLACZKJZAFQYSH-CTAFRAEOSA-N 392.846 2.687 30 50 GFEA Cc1ncccc1O[C@H]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C1 328625204 KLHFGBGCKUAFOC-HNNXBMFYSA-N 377.853 2.757 30 50 GFEA CCS(=O)(=O)c1cccc(CNC(=O)N2CCc3c(CC#N)cccc3C2)c1 888099922 CZXWEIJGRMILIO-UHFFFAOYSA-N 397.500 2.814 30 50 GFEA Cn1ccnc1C(=O)[C@H](C#N)C(=O)c1sc2cccnc2c1Br 1875346288 ZFLLLHJVZRUNFZ-MRVPVSSYSA-N 389.234 2.998 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCCSC)C2 14542708 LHXADPBXSYEHKJ-INIZCTEOSA-N 376.570 2.895 30 50 GFEA C#CCN(Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12)C1CCCCC1 19227597 MZKKQHACLDVFEM-UHFFFAOYSA-N 394.519 2.883 30 50 GFEA COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc(Br)c1O 955859 UZVNXGLIYHEOHF-AWEZNQCLSA-N 391.225 2.777 30 50 GFEA Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)C2)cn1 328627710 MZAJUISBEOJUIJ-MRXNPFEDSA-N 377.853 2.757 30 50 GFEA CC(F)(F)Cn1cc(C#N)c(NS(=O)(=O)c2ccc3c(c2)CCCO3)n1 1875291266 SVPLOEZKNHGHSC-UHFFFAOYSA-N 382.392 2.536 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1 19831283 MCPLPBZVPNWSGZ-IBGZPJMESA-N 380.444 2.835 30 50 GFEA C=C[C@H](C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 634614 YMCKZZRYBAGYJV-NSHDSACASA-N 390.896 2.802 30 50 GFEA OCCC#Cc1ccc(CN2CCN(Cc3ccsc3)[C@H](CCO)C2)cc1 36385698 LWBSGVUGGMGODQ-JOCHJYFZSA-N 384.545 2.551 30 50 GFEA C=CCNC(=O)[C@H](C)N1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1 67908714 QJLXQAGULSKGIM-ZDUSSCGKSA-N 387.867 2.993 30 50 GFEA CN(CN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O)c1cccc(C#N)c1 164744731 KHOIGBYIGLOLPZ-GOSISDBHSA-N 388.349 2.962 30 50 GFEA Cc1sc(NC(=O)c2nn(C)cc2I)c(C#N)c1C 2754152 JAWMOUNTTIZOEO-UHFFFAOYSA-N 386.218 2.827 30 50 GFEA C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1OC 2127110 JUCLNQUXZIDLGM-LFIBNONCSA-N 381.384 2.924 30 50 GFEA CC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 4785588 QVZQFHHACGJXKD-UHFFFAOYSA-N 376.412 2.924 30 50 GFEA N#Cc1ccc(N2CCC[C@@H]2C(=O)NCc2nc3ccc(F)c(F)c3[nH]2)cc1 1875295607 KXOINYSMVNQMGA-MRXNPFEDSA-N 381.386 2.998 30 50 GFEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1cccc(OC)c1)C2 19219951 FTSKIFQIIFEFDS-GOSISDBHSA-N 394.519 2.961 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 4494739 RWMHILVQGINORY-KRWDZBQOSA-N 382.372 2.820 30 50 GFEA COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C 4097786 BDQNCUODBJZKIY-XESZMDDISA-N 390.476 2.611 30 50 GFEA biogenic,in-vitro C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1c(O)cc(C)oc1=O 17077371 MBDPVBNJPGRGDB-XDHOZWIPSA-N 378.450 2.654 30 50 GFEA N#Cc1cccc(N2CCC[C@]3(CCC(=O)N(CCc4ccccn4)C3)C2)n1 77386351 PYJUDNXNEHZPQL-QFIPXVFZSA-N 375.476 2.800 30 50 GFEA N#CCc1ccc(NC(=O)CSc2nc(=O)cc(O)n2C2CCCC2)cc1 298264809 CPKYPQVVHMSQPK-UHFFFAOYSA-N 384.461 2.861 30 50 GFEA O/C(=N/[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)N[C@@H]1CCO[C@]2(CCOC2)C1 329780155 MLBBTUGSDRRARU-FTEYMNFISA-N 378.444 2.888 30 50 GFEA CCCN=c1ncc(CN2CCC[C@@H](COc3ccc(C#N)cc3OC)C2)c[nH]1 1857736864 PECVHNVZUFMRMH-GOSISDBHSA-N 395.507 2.892 30 50 GFEA Cc1c(NC(=O)NCc2cc(C#N)ccc2F)ccc(F)c1N1CCNC1=O 225662022 SAJWRIXNLBORSY-UHFFFAOYSA-N 385.374 2.996 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/[C@H](C)[C@@H]2CCCO2)[C@@H]1c1cnn(C)c1 328638366 WHTKJACEERRCBJ-KCITZHQASA-N 377.533 2.606 30 50 GFEA N#CCCOCCN1CC[C@](c2nc(-c3ccccn3)no2)(C(F)(F)F)C1 952892253 MLDWWPUBVTXLOJ-INIZCTEOSA-N 381.358 2.568 30 50 GFEA CCSCCC(=O)NC[C@]1(C)CN(c2snc(Cl)c2C#N)CCO1 1775992611 UNHYYZNAKDSCDP-OAHLLOKOSA-N 388.946 2.523 30 50 GFEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC2(CC1)C[C@@](C)(O)CCO2 2356161625 CAYLFRDHNSGFGI-NRFANRHFSA-N 381.476 2.744 30 50 GFEA CCOc1cc(C#N)cc(Br)c1OC(=O)c1cc2n(n1)CCO2 368269329 IEJIKWMAEFDAOE-UHFFFAOYSA-N 378.182 2.528 30 50 GFEA O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO 1494627 BWDQBBCUWLSASG-MDZDMXLPSA-N 379.460 2.724 30 50 GFEA investigational COCCCn1nccc1/C=C1\SC(Nc2ccccc2)=C(C(=O)O)C1=O 1772715452 HPYUTABLQHTIAQ-QINSGFPZSA-N 385.445 2.985 30 50 GFEA CCOC(=O)c1ccc(N(C[C@@H]2CO2)S(=O)(=O)c2ccc(C)cc2)cc1 4416827 LIIATWHEFUPOBI-QGZVFWFLSA-N 375.446 2.766 30 50 GFEA Cc1cc(C#N)c(N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)nc1C 91664718 NTSZKRNWEVFGDM-IBGZPJMESA-N 382.508 2.958 30 50 GFEA C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cccnc1 9426910 JIPMNTNWCBUZTI-JTQLQIEISA-N 387.494 2.805 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCc1cccnc1)C2 14742385 UGLFUOMJIHDJII-LJQANCHMSA-N 393.535 2.780 30 50 GFEA N#Cc1cccc(N2C[C@@H]3[C@H](CNC(=O)C4CCCCC4)[C@H]4CC[C@]3(C2)O4)n1 1857723275 YDNRVFLVXFXPSN-JZJXAQOMSA-N 380.492 2.634 30 50 GFEA CCOc1cc(/C=N\NS(=O)(=O)c2ccccc2)cc(Br)c1O 32573591 IWMOUPMVFPUCRZ-YVLHZVERSA-N 399.266 2.866 30 50 GFEA C=C(Cl)Cn1c(=O)c(CNCCc2n[nH]c(C)n2)cc2ccc(F)cc21 14971205 WJQIYORANAJZGB-UHFFFAOYSA-N 375.835 2.652 30 50 GFEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O 2665880 DOOVOTZNMCHFTN-RAXLEYEMSA-N 386.502 2.902 30 50 GFEA C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1 3617657 UMGSOVNUVXLJPP-UHFFFAOYSA-N 387.494 2.671 30 50 GFEA C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H]1CCN(c2cc(Cl)ccc2OC)C1 229550585 MTAWASSWNSACBN-IAGOWNOFSA-N 391.899 2.751 30 50 GFEA Cc1c(C#N)cc(I)c(N)c1I 238500963 UFACREKMAZGZDB-UHFFFAOYSA-N 383.958 2.658 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(C(O)=Nc2cncc(C)c2)CC1 328621074 AFKUFNLMGIGXQS-LJQANCHMSA-N 382.468 2.629 30 50 GFEA Cc1cc(NC(=O)[C@@H]2CCCO[C@H]2c2ccnn2C)nn1-c1cccc(C#N)c1 885805106 KNBIRWNOYKZCOH-YLJYHZDGSA-N 390.447 2.892 30 50 GFEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)NC1=O 1142863 QVUMKVHWKVYEJA-VFJJTOLMSA-N 377.809 2.996 30 50 GFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 3631415 OCLCMGPKNRRGGC-NCAQKEMTSA-N 389.473 2.924 30 50 GFEA C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCCN1Cc1c(F)cccc1Cl 55211854 BMRSBZCIOOURIK-KRWDZBQOSA-N 381.879 2.594 30 50 GFEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br 101084344 CELZBIPTGKORJB-MNRSNJDWSA-N 375.222 2.599 30 50 GFEA C=CCn1c(-c2nccn2-c2cccc(S(N)(=O)=O)c2)nc2ccccc21 72475343 RBSPUAPNNYDGDB-UHFFFAOYSA-N 379.445 2.722 30 50 GFEA CCCc1n[nH]cc1C(=O)N1CCN(c2cc(-c3ccc(C#N)cc3)[nH]n2)CC1 1329382889 JDVUMQIWLWAMOL-UHFFFAOYSA-N 389.463 2.586 30 50 GFEA CC1=NN(C(=O)Cn2nc(C(F)F)cc2C(F)F)[C@@](O)(C(F)(F)F)C1 4652285 QRUWYUNGKPVHDH-NSHDSACASA-N 376.232 2.617 30 50 GFEA C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cccnc1 9426909 JIPMNTNWCBUZTI-SNVBAGLBSA-N 387.494 2.805 30 50 GFEA CCOc1cc(CNc2[nH]ncc2C#N)ccc1OCC(=O)N1CCCCC1 253432042 ZOZZLZACDFZCOL-UHFFFAOYSA-N 383.452 2.683 30 50 GFEA C=CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(N)=O 1058151 MMXOLSHETOEGHO-UHFFFAOYSA-N 389.868 2.822 30 50 GFEA COc1ccccc1N1CC[C@@H](O/N=C(/N)c2cc(F)c(F)c(F)c2)C1=O 134358372 KFWIGEFQRYZWLW-OAHLLOKOSA-N 379.338 2.555 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCCO[C@H](Cn2cccn2)C1 426444962 OJWKVPYNVXRSSW-SFHVURJKSA-N 379.460 2.707 30 50 GFEA C[C@H](CCNC(=O)c1cccc(-c2cc(C#N)ccc2O)c1)N1CCOCC1 426515523 LMAXBNVKPOHELE-MRXNPFEDSA-N 379.460 2.771 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)cc1 82106783 OVAQCQFRQXLOTC-HSZRJFAPSA-N 388.471 2.998 30 50 GFEA COc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 6697124 LNNBCUCEUCSCMS-UHFFFAOYSA-N 378.388 2.777 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)cc1 19792581 REVPWUKCNACARS-QFIPXVFZSA-N 398.572 2.939 30 50 GFEA C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1Cc1cnc(-c2ccccn2)nc1 82160988 GRYWDWHISCDTSY-MRXNPFEDSA-N 384.443 2.648 30 50 GFEA C#CC[C@@]1(C(=O)OC)CCCN(C(=O)c2ccc3c(c2)CCCN3C(=O)C=C)C1 1875372186 YSTROTTWDYMRFD-HSZRJFAPSA-N 394.471 2.571 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 2070670 IEFRWFKZWJNZTN-IBGZPJMESA-N 385.416 2.573 30 50 GFEA O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(Cl)cc2)c2ccccc21 18106788 HHKMKWVHHTUBRM-ZDUSSCGKSA-N 377.787 2.882 30 50 GFEA C#CCNS(=O)(=O)c1cccc(-c2nc(-c3ccc4[nH]ccc4c3)no2)c1 761577486 NEGKAPWDJURIMH-UHFFFAOYSA-N 378.413 2.796 30 50 GFEA N#Cc1ccc(Oc2ccc(OC(=O)CCNC(=O)c3cnccn3)cc2)cc1 2325742495 XKWDZXKNNOCDTB-UHFFFAOYSA-N 388.383 2.866 30 50 GFEA COCc1cc(=O)[nH]c(/N=C(/NC(=O)c2ccccc2)Nc2ccc(F)cc2)n1 2605369 LIWHNHMFFZNXOI-UHFFFAOYSA-N 395.394 2.585 30 50 GFEA C[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)CN1[C@H](C)C(=O)NC1(C#N)CCCCC1 252517768 QUZFHHKGVIRROM-BRWVUGGUSA-N 392.544 2.953 30 50 GFEA COc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@H]2CCO)cc1C 104394442 NMIRJINEXSUNDP-HSZRJFAPSA-N 378.516 2.924 30 50 GFEA C=CC[C@H]1[C@H]2[C@@H](C[C@@H](OCOC)[C@]1(O)C1=C[C@H](O)C[C@]1(C=C)OC)C2(C)C 71786736 XSXJCDLWNUBTTD-JGFKOUESSA-N 378.509 2.837 30 50 GFEA C=CCNC(=O)c1cc2c(n(-c3ccc(OC)cc3)c1=O)CC(C)(C)CC2=O 2809782 CWQQDLMQPRUJBD-UHFFFAOYSA-N 380.444 2.917 30 50 GFEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc1 4427332 ISZHKDRDJHKLQK-KRWDZBQOSA-N 387.819 2.919 30 50 GFEA CCn1c(Cn2ccnc2)nnc1C1CCN(Cc2ccc(C#N)cc2)CC1 96139945 YJWSRCHIBOPKQK-UHFFFAOYSA-N 375.480 2.794 30 50 GFEA C=CCN1C[C@@H](C(=O)N(Cc2ccc(OC)cc2)Cc2ccccn2)CC1=O 820474811 ILENVXMVZIUXMY-SFHVURJKSA-N 379.460 2.654 30 50 GFEA CN(C)c1ccc([C@H](C#N)NCCN[C@@H](C#N)c2ccc(N(C)C)cc2)cc1 19370469 YHGPKAWZMFDPLO-VXKWHMMOSA-N 376.508 2.827 30 50 GFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)c(O)c1 217821188 YUYHJEGIMFRSBR-CQSZACIVSA-N 382.368 2.939 30 50 GFEA biogenic COCCN1Cc2nnc(-c3ccc(C#N)cc3)n2[C@H](Cc2ccccc2)C1=O 2356157230 GGEIZEAFMLZVSJ-LJQANCHMSA-N 387.443 2.589 30 50 GFEA O=c1c(/C(O)=N/C[C@@H](NCc2ccccc2)C(F)(F)F)cnc2ccccn12 328592358 ABRKDYDKRZHANX-OAHLLOKOSA-N 390.365 2.720 30 50 GFEA COCc1cc(C)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2O)c1C#N 4758018 KYVGKISOIQMJND-UHFFFAOYSA-N 388.405 2.753 30 50 GFEA C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cc(OC)ccc1OC 4944620 GCASTDPQJRUBAJ-ZDUSSCGKSA-N 387.461 2.550 30 50 GFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1 6786141 WMKAWYYRYWRHAA-INIZCTEOSA-N 386.360 2.803 30 50 GFEA CCOC(=O)c1sc2nc(C)n(/N=C/c3ccc4c(c3)OCO4)c(=O)c2c1C 943160 VRPMJZFFCIAUGC-DNTJNYDQSA-N 399.428 2.862 30 50 GFEA C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CCCCC2)n1CCOC 19836076 MVAGDWNFTWTTHB-UHFFFAOYSA-N 393.553 2.505 30 50 GFEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@H](c2nccn2CC2CCC2)C1 95497224 PHRQOGODXVXCAB-INIZCTEOSA-N 379.464 2.984 30 50 GFEA CC(C)COC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 170003040 SGNITMNYCAHTMC-UHFFFAOYSA-N 388.317 2.900 30 50 GFEA COc1cc(C#N)ccc1OCCCC(=O)N1CC(=O)N(C)[C@H]1c1ccccc1 170606163 AFEOZQJSIQTXID-JOCHJYFZSA-N 393.443 2.725 30 50 GFEA Cc1ccc(S(=O)(=O)OC[C@@H](C)OC2CN(C(=O)OC(C)(C)C)C2)cc1 263625299 YMHCNURUVPIFTK-CQSZACIVSA-N 385.482 2.725 30 50 GFEA N#Cc1ccc(N2CCC(C3CCN(C(=O)C4CCOCC4)CC3)CC2)nc1 1857710109 HYJJPCLNAHQSNQ-UHFFFAOYSA-N 382.508 2.835 30 50 GFEA O=C(CON=C1CCCCCC1)N1CC[C@@H]2CN(C(=O)C(F)(F)F)C[C@H]2C1 2325780165 LWHRTLBGYCWEBF-ZIAGYGMSSA-N 389.418 2.582 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1ccc(F)cc1 20528572 JJQBEQCUZLYYNN-BBRMVZONSA-N 386.445 2.644 30 50 GFEA N#Cc1ccc(CNC(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1 2356153865 YABUJHPMLOQHHM-BOCKYXSRSA-N 386.455 2.506 30 50 GFEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 100724926 CLJNOVYGQFYBJS-PNAXQVKISA-N 377.356 2.996 30 50 GFEA Cc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)c3cc(C#N)cn3C)C2)o1 95507417 BIHOCFJIMBVIIZ-MRXNPFEDSA-N 382.464 2.747 30 50 GFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@H](C)C2)c1=O 11909554 KCRBFUUVYFSDAN-KRWDZBQOSA-N 393.487 2.685 30 50 GFEA CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C(=O)/C=C/c1ccc(F)cc1 253430251 DYQLMEWRRIYNOY-FMIVXFBMSA-N 384.407 2.904 30 50 GFEA C#C[C@H](NC(=O)N1CCCS(=O)(=O)C[C@@H]1c1ccccc1)c1ccccc1 895687172 PESAQQYOFMMDKX-VQTJNVASSA-N 382.485 2.932 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 6786362 NIIFOGSNGDGZHJ-KRWDZBQOSA-N 382.372 2.820 30 50 GFEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21 2493119 PKTWRLVTQILNMX-SFHVURJKSA-N 387.233 2.837 30 50 GFEA N#Cc1ccccc1N1CCN(C(=O)c2ccc(-c3cncc(N)n3)cc2)CC1 2356166758 MLGTXQLTYORQOA-UHFFFAOYSA-N 384.443 2.560 30 50 GFEA CN(C)c1nc(-c2ccncc2)nc2c1CCN(C(=O)c1ccc(C#N)cc1)C2 72156156 BKYVIXWHQFBQAC-UHFFFAOYSA-N 384.443 2.675 30 50 GFEA Cc1nc(CCN(C)c2oc(-c3ccc(Br)o3)nc2C#N)no1 227156248 SXZKJSYQRMYPPS-UHFFFAOYSA-N 378.186 2.939 30 50 GFEA Cc1cc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cs1 1875350620 UXLWYIVMRAUUCE-UHFFFAOYSA-N 399.291 2.738 30 50 GFEA CC1(C)OB(c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)OC1(C)C 169745792 AFNSMUFYAVDYMJ-UHFFFAOYSA-N 379.313 2.703 30 50 GFEA in-vitro C=CCOc1ccccc1CN1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)OCO2 15000250 BXZPZUTUWPLYIM-ROUUACIJSA-N 378.428 2.970 30 50 GFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1 2806106 WIWVEAVQFAAUJS-VDYXNGCNSA-N 387.432 2.764 30 50 GFEA C#CCCC1(CCNC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)N=N1 2325891131 SDBVNIIRLNTXCI-UHFFFAOYSA-N 388.418 2.899 30 50 GFEA CC[C@H](C)N(CC#Cc1ccccc1)C(=O)Cc1nc2nc(C)cc(C)n2n1 65406027 QWAAKIQTZMHMCJ-KRWDZBQOSA-N 375.476 2.962 30 50 GFEA CN1Cc2cc(NS(=O)(=O)c3ccc(Cl)c(C#N)c3)ccc2NC1=O 187065653 NNRXDWUGXJASAE-UHFFFAOYSA-N 376.825 2.990 30 50 GFEA COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)ccc1O 17859007 UQHBTPDLUOCCAY-LJQANCHMSA-N 396.443 2.541 30 50 GFEA C=CCn1c(SCC(=O)NCc2ccco2)nc2sc(C)cc2c1=O 784843 XTPNDCQKJUSVIB-UHFFFAOYSA-N 375.475 2.954 30 50 GFEA CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 118912517 FAOZLTXFLGPHNG-KNAQIMQKSA-N 376.468 2.923 30 50 GFEA fda CN1C(=O)C[C@@H](C/N=C(/O)[C@H]2CCCO2)[C@@H]1c1cnn(Cc2ccccc2)c1 328604806 LCTAORMKVLUDEA-ILZDJORESA-N 382.464 2.586 30 50 GFEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccn1 13570952 VKSWPPVVKGCPDD-SFHVURJKSA-N 383.448 2.903 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 2796182 URPQJXRUDYKBEW-GOSISDBHSA-N 386.404 2.752 30 50 GFEA Cc1cc(Cl)ccc1OCC(=O)O/N=C(\N)Cc1ccc([N+](=O)[O-])cc1 4689780 CZLYLYAIKOBRIR-UHFFFAOYSA-N 377.784 2.994 30 50 GFEA N#Cc1cc(CS(=O)(=O)N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)cs1 826808137 MWIYVFSEDDMSFN-WBMJQRKESA-N 384.429 2.536 30 50 GFEA C=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2998560 GIKKICRVASEXID-UHFFFAOYSA-N 378.881 2.833 30 50 GFEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3)o2)NC1=O 4755712 QVUMKVHWKVYEJA-NACCWKTGSA-N 377.809 2.996 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(CC(C)(C)C)[C@H](CCO)C2)s1 104404667 RBKVGBLUZIJCPA-QGZVFWFLSA-N 378.582 2.785 30 50 GFEA CCc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)c(Br)c1 4178313 JVWRDBJGOSVPHZ-UHFFFAOYSA-N 378.226 2.649 30 50 GFEA C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 1794327 FJNXIBCLXDLICB-BJMVGYQFSA-N 389.389 2.912 30 50 GFEA C=CCSc1nnc(NC(=O)CSc2nc(CCC)cc(=O)[nH]2)s1 18206962 YTNVDMKFJCCYJC-UHFFFAOYSA-N 383.524 2.583 30 50 GFEA aggregator C[C@@H]1CN(C(=O)C[C@H]2CN(C(=O)c3cc(C#N)c[nH]3)C3(CCC3)CO2)C(C)(C)C1 2325785126 DFDGBRJBQLIPEL-RDJZCZTQSA-N 398.507 2.687 30 50 GFEA O=C1COc2c(Cl)cc(-n3ccnc3-c3ccc(C#CCO)cc3)cc2N1 77428325 UBBLMDMWNZHIBX-UHFFFAOYSA-N 379.803 2.867 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/C[C@H]2CCCCO2)[C@@H]1c1cnn(C)c1 328617930 DFJMILWYDRMWLG-QXAKKESOSA-N 377.533 2.608 30 50 GFEA Cn1ncc2cc(C#N)c(N3CCC(Oc4ccc(C#N)cc4F)CC3)nc21 1875318456 QOMLIVMBMHFDHA-UHFFFAOYSA-N 376.395 2.899 30 50 GFEA CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21 1152540 ZZSCBMLJMLQWBJ-RTRPANQVSA-N 376.206 2.879 30 50 GFEA C=CCNC(=S)NC(=O)c1cc(I)ccc1Cl 2842080 DSWPZPKUUYHSDR-UHFFFAOYSA-N 380.638 2.735 30 50 GFEA C=CCNC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 3004489 VAFUBDHAJXTVKS-UHFFFAOYSA-N 376.453 2.627 30 50 GFEA O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(OCc3ccccc3)c2)NC1=O 4755973 HZNMIWMTFVMNCX-MBTVCVBTSA-N 383.429 2.662 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)c2ccc(I)cc2)cc1 5111943 DFFZEVDURIKCPP-UHFFFAOYSA-N 396.184 2.777 30 50 GFEA CC1(C)OB(c2ccccc2S(=O)(=O)NCCc2ccccc2)OC1(C)C 170005276 JANAZAKEZWPBMI-UHFFFAOYSA-N 387.310 2.507 30 50 GFEA N#Cc1cc(C#N)c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nc1N 253470915 IEHXSVRPCVFPJV-UHFFFAOYSA-N 393.457 2.656 30 50 GFEA Cc1nn(C)c(C)c1[C@H]1[C@H](CNCc2ccc(O[C@H](C)C#N)cc2)CC(=O)N1C 328643316 YSYKBYJKABAXAL-JVJLVOBOSA-N 395.507 2.637 30 50 GFEA C=CCN1C[C@H](C(=O)N(Cc2ccc(OC)cc2)Cc2ccccn2)CC1=O 820474807 ILENVXMVZIUXMY-GOSISDBHSA-N 379.460 2.654 30 50 GFEA CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F 6781114 ZMBVUKSQMSSVLV-SFHVURJKSA-N 382.391 2.540 30 50 GFEA COCCn1cncc1CN1CCC[C@@H](COc2ccc(C#N)cc2OC)C1 1857735119 IYZUCOMSADTJTM-GOSISDBHSA-N 384.480 2.701 30 50 GFEA CCn1nc(C)c(S(=O)(=O)Nc2cc(Br)ccc2C#N)c1C 471924361 MOVQFMIVLQKKNN-UHFFFAOYSA-N 383.271 2.955 30 50 GFEA O=C(/C=C/N1CCN(/C=C/C(=O)c2ccccc2O)CC1)c1ccccc1O 71769632 SPRMQRGIDPGRNZ-WGDLNXRISA-N 378.428 2.808 30 50 GFEA C#CCO[C@H]1CC[C@H](NC(=O)c2nnn(-c3cccc4cnccc34)c2C)CC1 1875391751 VNODXYNKNKICKQ-IYARVYRRSA-N 389.459 2.815 30 50 GFEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 5062168 DSKSTVDHQNBVKI-GOSISDBHSA-N 397.383 2.891 30 50 GFEA COc1ccc(CN2CCN(c3nc(C)ccc3C#N)C[C@H]2CCO)cc1C 72418042 LDKJRCPRXAUJRI-HXUWFJFHSA-N 380.492 2.652 30 50 GFEA CC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C 254010478 FAOZLTXFLGPHNG-FKVAMYESSA-N 376.468 2.923 30 50 GFEA investigational Cc1ccsc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 1875350177 DOPZWYKIBGRHAW-UHFFFAOYSA-N 399.291 2.738 30 50 GFEA N#Cc1csc(C(=O)N[C@@H]2CCCN(Cc3ccc(F)cc3F)C2=O)c1 188976263 KUABTKHTZTZCAF-OAHLLOKOSA-N 375.400 2.819 30 50 GFEA Cn1nc(C(=O)N2CCC[C@@H]([C@H](O)c3ccc(F)c(C#N)c3)C2)c2c1CCCC2 2325810853 JXBFVYXEEUBYAR-QVKFZJNVSA-N 396.466 2.895 30 50 GFEA CN(C)c1nc(N/N=C/c2ccc3c(c2)OCO3)nc(Nc2ccc(F)cc2)n1 5319429 JUXMPZSQBZRVST-UFFVCSGVSA-N 395.398 2.995 30 50 GFEA Cc1cccc(S(=O)(=O)CCCO/N=C(\N)CN2[C@@H](C)CCC[C@@H]2C)c1 253430747 SAEPGKZOPYDAKE-IRXDYDNUSA-N 381.542 2.711 30 50 GFEA C=C[C@](C)(O)CC(=O)N1CCC[C@@H](C2CCN(C(=O)c3cccnc3)CC2)CC1 1775989946 AOQGXXDVRRGIRG-JPYJTQIMSA-N 399.535 2.890 30 50 GFEA C=CCN(CC=C)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC 16607389 LBTRIFHCXAAMCZ-UHFFFAOYSA-N 378.494 2.684 30 50 GFEA CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccc(-c3ccccc3C#N)o1)C2 95384634 FBAOYJNCXZXPAM-NVXWUHKLSA-N 385.489 2.674 30 50 GFEA CCN1CCC[C@@H](CN(C)Cc2cnc3ccc(C#N)cn23)[C@@H]1c1cnn(C)c1 328647998 UFWUTCGTBFZOCN-PGRDOPGGSA-N 391.523 2.844 30 50 GFEA CC1(C)CCCN(CCNC(=O)N2CC[C@@H](B3OC(C)(C)C(C)(C)O3)C2)C1 1776007561 LNCFNNUCUXIRRU-MRXNPFEDSA-N 379.354 2.986 30 50 GFEA N#C[C@]1(C(=O)Nc2cn(-c3ccccc3C(F)(F)F)nn2)CC12CCOCC2 1875276264 SASADWIALQSDLP-KRWDZBQOSA-N 391.353 2.935 30 50 GFEA Cc1nc(C)c(NC(O)=Nc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)s1 329769813 IEOUHJRHKWJYQG-GFCCVEGCSA-N 383.499 2.590 30 50 GFEA COc1cc(-c2c(C)c([C@@H]3CC3(C)C)nc(N)c2C#N)ccc1OCC(N)=O 71422263 QKMHOBLRDWYIEF-AWEZNQCLSA-N 380.448 2.897 30 50 GFEA N#Cc1ccc(N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)nc1 91965357 QYDXXKPPZRSQAP-UHFFFAOYSA-N 375.476 2.800 30 50 GFEA CC1(C)OB([C@@H]2CCN(C(=O)N[C@@H]3CCCN4CCCC[C@@H]34)C2)OC1(C)C 1776007657 RGWHAZMZDYUCGX-ZACQAIPSSA-N 377.338 2.881 30 50 GFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N(C)CCCC)C2 14539655 HFQZDAIYWGRHRQ-INIZCTEOSA-N 376.570 2.847 30 50 GFEA COc1ccccc1C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)NC1=O 18209333 AVXSDMONBPSFJL-YDDPGSGASA-N 384.417 2.768 30 50 GFEA Cc1cc(C)c(C#N)c(SC[C@@H](O)CS(=O)(=O)Cc2ccccc2)n1 1127101 QDRQBIVHYKDDIV-MRXNPFEDSA-N 376.503 2.638 30 50 GFEA N#Cc1ccc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1 2532640 FDXZFCKNPVCFNB-UHFFFAOYSA-N 383.205 2.669 30 50 GFEA N#Cc1ccccc1Cn1c(Cl)cc(=O)n(Cc2ccccc2C#N)c1=O 144393003 RUEYVZYCZVUXKX-UHFFFAOYSA-N 376.803 2.503 30 50 GFEA COc1cc(NC(=O)CC2=C(c3ccccc3)CCC2=O)cc(-n2cnnn2)c1 952972224 JHLUEMABYOAIAW-UHFFFAOYSA-N 389.415 2.816 30 50 GFEA CC1(C)OB([C@@H]2CCN(C(=O)N[C@H]3CCCN4CCCC[C@H]34)C2)OC1(C)C 1776007656 RGWHAZMZDYUCGX-IXDOHACOSA-N 377.338 2.881 30 50 GFEA C#CCCC1(CCC(=O)NCC(F)(F)Oc2ccc(C(=O)O)cc2OC)N=N1 2325900995 PRMFEHWDSOTPNV-UHFFFAOYSA-N 395.362 2.837 30 50 GFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 727472 NCQILIPFKFJKRW-MRXNPFEDSA-N 385.416 2.906 30 50 GFEA COc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1 2953756 FSAUSBPFUVRYJJ-UHFFFAOYSA-N 383.381 2.765 30 50 GFEA N#Cc1cccc(CS(=O)(=O)N2C[C@H](n3ccnc3)Cc3ccccc32)c1 173690403 AYAKIXDMOHRLII-LJQANCHMSA-N 378.457 2.889 30 50 GFEA C[C@H](CN1CCc2ccccc2C1)NC1CCN(c2cc(C#N)ccn2)CC1 95501761 KLSWRONYGOVNII-GOSISDBHSA-N 375.520 2.958 30 50 GFEA Cc1c(S(=O)(=O)N[C@H]2CCCN3CCC[C@@H]23)sc2ccc(C#N)cc12 1772812709 OEGLGQIRVWNXGX-HOTGVXAUSA-N 375.519 2.987 30 50 GFEA C=CCOc1cccc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(C)CC3)C2)c1 14957797 XZRJYBJWQRJRIU-LJQANCHMSA-N 399.535 2.658 30 50 GFEA CN(C)c1ccc(CC(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cc1 223552271 USEQMNDMBWATIH-NHCUHLMSSA-N 379.460 2.519 30 50 GFEA Cc1c([C@@H]2[C@H](/C(O)=N/[C@@H]3[C@@H]4CCc5ccccc5[C@@H]43)CC(=O)N2C)cnn1C 330352527 NKQWDQSQVIOJHI-CQQLTZKSSA-N 378.476 2.933 30 50 GFEA COc1ccc(N2CCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)CC2)cc1 1087495 YWJHHVVNZJKBRP-UHFFFAOYSA-N 378.472 2.780 30 50 GFEA C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC([C@H](O)c2ncc[nH]2)CC1 170607336 JFMQRVPARUXURJ-PXAZEXFGSA-N 387.871 2.707 30 50 GFEA N#Cc1csc(C(=O)N[C@H]2CCCN(Cc3ccc(F)cc3F)C2=O)c1 188976238 KUABTKHTZTZCAF-HNNXBMFYSA-N 375.400 2.819 30 50 GFEA C[C@@H](NC(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)C1=CCN(C)CC1 286734747 IDBLXBPMYFJPBV-OAHLLOKOSA-N 386.471 2.901 30 50 GFEA CC(=O)C(C(C)=O)=C(N)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19787613 QMVZIYAOAUYUEW-UHFFFAOYSA-N 377.488 2.742 30 50 GFEA N#Cc1ccccc1CN1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1 91665383 IAVAGDJSUYAYCL-UHFFFAOYSA-N 375.476 2.567 30 50 GFEA CC(=O)[C@@H]1[C@H](c2ccncc2)[C@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Cl)ccc3N12 245255007 DLACZKJZAFQYSH-RCLSDMTESA-N 392.846 2.687 30 50 GFEA Cn1cnc2c(c1=O)CCN(/C(O)=N/[C@@H]1CC=C(c3ccc(F)cc3)CC1)C2 330115388 UCZQJBAWVPZMCU-QGZVFWFLSA-N 382.439 2.828 30 50 GFEA COC(=O)/C=C/CCNC(=O)c1cn(CCC#N)nc1-c1ccc(C)c(C)c1 1875311624 HNHCECQZIHMMDI-QPJJXVBHSA-N 380.448 2.930 30 50 GFEA C[C@@H]1C(=O)Nc2cc(C(=O)N3CC[C@@H](Nc4cccc(C#N)c4)C3)ccc2N1C 2325757501 NATZTQIHOPFIBF-RDTXWAMCSA-N 389.459 2.662 30 50 GFEA Cc1noc(CN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)n1 218414672 HCZRDRQJYFVFKL-UHFFFAOYSA-N 387.852 2.867 30 50 GFEA CCCCCCCCCn1c(SC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C 2259027 LGIQWPPLVCHUKO-CYBMUJFWSA-N 382.530 2.647 30 50 GFEA COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)c1 15857555 VMJAQGCGEFFKLE-KKJJZKEWSA-N 396.472 2.954 30 50 GFEA C[C@H](/N=C(/O)N1CCC[C@H](Nc2ccc(N(C)C)nc2)CC1)[C@H]1CCCO1 328633235 LXBJTFYGITUEOF-XYJFISCASA-N 375.517 2.896 30 50 GFEA COc1cc(CNC(=O)c2ccc(C#CC(C)(C)O)cc2)cc(OC)c1OC 824556101 BPLRXXGDGCEEJC-UHFFFAOYSA-N 383.444 2.765 30 50 GFEA C=CCN1CC[C@]2(CCC1=O)CN(Cc1ccc3ccccc3n1)CCN2C 107408701 CNHJWELNFPEPDZ-HSZRJFAPSA-N 378.520 2.920 30 50 GFEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 104317111 CLJNOVYGQFYBJS-ZFSIPXFMSA-N 377.356 2.996 30 50 GFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 35877240 WIWVEAVQFAAUJS-TZOQJCELSA-N 387.432 2.764 30 50 GFEA COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1 4576389 BKQOPOZQZBZWGQ-IBGZPJMESA-N 397.383 2.648 30 50 GFEA C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)[C@@H](C#N)C(=O)N2 230117609 WNWOKXYKPPFDJZ-KCPJHIHWSA-N 381.411 2.512 30 50 GFEA Cc1ccc(NC(=O)C2(CNC(=O)[C@@]3(C#N)CCCNC3)CCCC2)cc1C 1875292719 QRNJJUALXCOXAK-JOCHJYFZSA-N 382.508 2.812 30 50 GFEA C#CCCC1(CCC(=O)Nc2cccc(S(=O)(=O)Nc3cn[nH]c3)c2)N=N1 2325894608 BQWRCRDZBKOYHD-UHFFFAOYSA-N 386.437 2.505 30 50 GFEA C/N=C(/O)[C@H]1CN(/C(O)=N/[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)C[C@@H]1c1cnn(C)c1 329044624 PIESVHRRJCCIBU-QJVVAYILSA-N 385.512 2.761 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CCCc2cn[nH]c2)C1 1857717632 QPFFGYYCDPYBBP-GOSISDBHSA-N 382.464 2.930 30 50 GFEA C#CCCC1(CCNC(=O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)N=N1 2325891085 PUDVFMNCPWXWDL-SFHVURJKSA-N 396.491 2.776 30 50 GFEA CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1 4049812 XIWVYGPWWJJNFK-KGENOOAVSA-N 382.420 2.846 30 50 GFEA C=CCNC(=O)CSc1nc(C(F)F)cc(-c2cn(C)nc2C)c1C#N 6275647 AAQGPMOPIQKGEL-UHFFFAOYSA-N 377.420 2.994 30 50 GFEA C#CCCC1(CCNC(=O)C2CCN(Cc3nc4ccccc4[nH]3)CC2)N=N1 2325891638 SJVHDCKFMKDDQM-UHFFFAOYSA-N 378.480 2.857 30 50 GFEA C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(OC)cc3)c2c1=O 1129446 HYDMUICROFRHHF-UHFFFAOYSA-N 387.486 2.897 30 50 GFEA C[C@H]1[C@H](N2CC(=O)OB([C@@H]3O[C@H]3c3ccccc3)OC(=O)C2)C[C@@H]2C[C@H]1C2(C)C 169794850 RQIXJXZRJPYKEC-YVYBPZOTSA-N 397.280 2.627 30 50 GFEA C=C(C)Cn1nnnc1[C@@]1(NCc2ccccc2)CCN(C(=O)OC(C)(C)C)C1 2325862159 LCRDHWQUUSVSAB-OAQYLSRUSA-N 398.511 2.875 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)c2ccccc2Br)cc1OC 4690343 VQSWEPRZJIZISO-UHFFFAOYSA-N 379.210 2.944 30 50 GFEA CC(C)(O)C#Cc1ccc(CNC23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)s1 952967460 BEOWZFBKOVNOKQ-XBLGPDGASA-N 397.548 2.695 30 50 GFEA COc1ccc(CO/N=C(\Nc2ccc(C)cc2)c2nonc2N)cc1[N+](=O)[O-] 13591065 VRBJSPFSYIHUBT-UHFFFAOYSA-N 398.379 2.868 30 50 GFEA C=CCNc1nc([C@]2(C)C[C@]3(C[C@@H](COCC(C)C)OC3=O)C(=O)O2)cs1 2323291 RZFJFXKWEQFWGW-AGRHKRQWSA-N 394.493 2.878 30 50 GFEA CCNc1nc(C)c(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)s1 220126576 CLBSFHKSDOGIMY-HZPDHXFCSA-N 386.477 2.721 30 50 GFEA CCn1c(O)nnc1[C@@H]1[C@H](C2CC2)CCN1C(=O)Cc1ccccc1CC#N 1875400931 DCHVXDRVTKEWCR-HKUYNNGSSA-N 379.464 2.612 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccncc1 19884411 WHEAXOUVBNTAED-SFHVURJKSA-N 383.423 2.751 30 50 GFEA CC(C)=CC[C@@H](OC(=O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2525131 MXANJRGHSFELEJ-MRXNPFEDSA-N 388.416 2.832 30 50 GFEA biogenic,in-vitro Cn1cc(C#N)cc1C(=O)N1CCO[C@@H](CN2CCCC2)[C@@H]1c1ccccc1 1857738892 CTWDJHZMYLMRIL-SFTDATJTSA-N 378.476 2.575 30 50 GFEA Cc1cc(C(=O)N(C)CC2CCC(/N=C(/O)c3cnnc(C)c3)CC2)cnn1 329902325 PHOCWNFTNHNVDR-UHFFFAOYSA-N 382.468 2.519 30 50 GFEA N#Cc1ccc(CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(OC(F)F)c1 439509946 FKMKXKMDMOXUSV-FQEVSTJZSA-N 399.353 2.889 30 50 GFEA C=CCC(O)(CC=C)[C@@H](C)NCc1c(C(=O)N2CCCC2)nc2sccn12 12317488 YYEQMMJGRXKADZ-OAHLLOKOSA-N 388.537 2.993 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccon1)C2 14733378 YDDMDHDBZHSBDL-INIZCTEOSA-N 383.496 2.720 30 50 GFEA C=CCNC(=O)/C(=C/c1ccc(OC(C)=O)c(OC)c1)NC(=O)c1ccccc1 2963393 OZQOPYNXBVBOLN-AQTBWJFISA-N 394.427 2.694 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCc1cccnc1)C2 14742384 UGLFUOMJIHDJII-IBGZPJMESA-N 393.535 2.780 30 50 GFEA Cc1c(C#N)c(NC(=O)CN2CCC[C@@]23CCOC3=O)n(-c2ccccc2)c1C 186658584 COBZAOBXNWTBGM-QFIPXVFZSA-N 392.459 2.686 30 50 GFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCO2 217818329 KTQOXNJOPFOAGC-CQSZACIVSA-N 380.352 2.953 30 50 GFEA biogenic Cc1nn2c(NC(=O)CC3=C(c4ccccc4)CCC3=O)csc2nc1=O 1506410926 GKJZICNQZUBPKS-UHFFFAOYSA-N 380.429 2.605 30 50 GFEA COc1ccccc1CCC(=O)N1CC(=O)N(c2ccc(C#N)cc2)C[C@H]1C 82160477 ZROGUQINNHHOAP-MRXNPFEDSA-N 377.444 2.763 30 50 GFEA N#Cc1ccccc1C(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1 91745719 VKGOKYIKYYZCFR-UHFFFAOYSA-N 388.471 2.998 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)cc1 169777781 ZDKUXLYOFHOVCK-INIZCTEOSA-N 389.419 2.554 30 50 GFEA CC(=O)N(Cc1ccsc1)[C@@H]1CC12CCN(C(=O)c1c[nH]c(C#N)c1)CC2 328627644 GJXZFIQSSGQKOA-GOSISDBHSA-N 382.489 2.991 30 50 GFEA COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1/C(O)=N/[C@@H]1CCC(O)=NC1=O 328983842 ZBTGLVVYSKCQLE-CHWSQXEVSA-N 393.827 2.555 30 50 GFEA C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCC(=O)O 5101287 WUUDBZQMUDSLAU-ZROIWOOFSA-N 377.418 2.943 30 50 GFEA COCc1cc(C)nc(SCC(=O)N[C@@H](C(=O)OC)c2ccccc2)c1C#N 6659372 CYLJDFOOEPFZCS-GOSISDBHSA-N 399.472 2.531 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1ccccc1F 19848903 SPYYQGYGLQYWQX-ZFWWWQNUSA-N 386.445 2.644 30 50 GFEA C[C@H]1CN(S(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)C[C@H](C)O1 1775975024 BFCCTOQPTPGKBG-QWRGUYRKSA-N 381.841 2.665 30 50 GFEA COc1cnc(-c2ncccn2)nc1N1CCCN(c2ccc(C#N)cc2)CC1 2325802178 NLSSTNOLGRHHJU-UHFFFAOYSA-N 387.447 2.531 30 50 GFEA C#CCCC1(CCC(=O)N2CCC3(CC2)CNC(=O)c2ccccc2O3)N=N1 2325887029 QVTRQYJGLBSNNV-UHFFFAOYSA-N 380.448 2.526 30 50 GFEA C#CCn1c(=O)c(CNCc2cccc(OC)c2OC)cc2ccc(OC)cc21 14952296 OYAHGCLNCSSCQU-UHFFFAOYSA-N 392.455 2.950 30 50 GFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1cccs1 19884565 CTYNBVVBUYNCFF-GOSISDBHSA-N 398.484 2.659 30 50 GFEA CC(C)CNC(=O)[C@@H](C#N)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 253396484 HTRIKXOPBWEQDN-LBPRGKRZSA-N 380.326 2.850 30 50 GFEA C/C(O)=N/[C@H](CC(=O)N1CCC[C@H](c2nnc(O)o2)C1)c1ccc(F)cc1F 328591340 JVWHIIHWSMSVBB-XHDPSFHLSA-N 394.378 2.867 30 50 GFEA C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccc(OC)cc1 4345975 LHOPYRFHPPFVGY-MRXNPFEDSA-N 388.493 2.527 30 50 GFEA C=CCN(CC=C)C(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1 23358038 URXGITSQIJMJIM-UHFFFAOYSA-N 380.492 2.807 30 50 GFEA N#Cc1nccc(N2CC[C@@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)n1 952895259 SOUFNTXVBOYMGD-MRXNPFEDSA-N 387.325 2.504 30 50 GFEA C=CCCC(=O)N1CC[C@@]2(CO[C@H](CNC(=O)c3cn(C)c4ccccc34)C2)C1 1775997664 OQUJRLUNXPHQOQ-SBUREZEXSA-N 395.503 2.882 30 50 GFEA C=CCn1ncc(CN2C[C@@H]3CC[C@H](C2)N(Cc2c(C)noc2C)C3=O)c1C 95517102 GQKFDFWNTWVOMI-PKOBYXMFSA-N 383.496 2.605 30 50 GFEA CN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)c1nc2c(cc1C#N)CCCC2 329492611 ZSMZATMBJVULIF-HKUYNNGSSA-N 382.487 2.614 30 50 GFEA C=C[C@](C)(O)CC(=O)N1CCC[C@H](C2CCN(C(=O)c3cccnc3)CC2)CC1 1775989947 AOQGXXDVRRGIRG-MBSDFSHPSA-N 399.535 2.890 30 50 GFEA CN(C)C1(CNC(=O)N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)CCCC1 1776007606 OQBUKCNYVNHFCR-UHFFFAOYSA-N 377.338 2.834 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3)[C@@H](CCO)C2)s1 20208498 AYNGNJFNQIPUBU-FQEVSTJZSA-N 398.572 2.939 30 50 GFEA CC(C)C#CC(=O)N1CC[C@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 952894721 PRUOUVGRNIHCFR-KRWDZBQOSA-N 378.354 2.823 30 50 GFEA Cc1ccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)c(F)c1 4987740 GGAMIAZZORMUBC-UHFFFAOYSA-N 390.421 2.740 30 50 GFEA CC1(C)C(c2cccs2)=[N+]([O-])[C@]2(CCCCC/C2=N\N=C(\N)S)N1O 8579810 XQPGLCHPNIVNRV-YAJBTMAUSA-N 381.527 2.792 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@H]1CCCN(c2cc(C)nc(C)c2C#N)CC1 328631596 KSQCTLCWETZXBS-IBGZPJMESA-N 378.480 2.768 30 50 GFEA CCn1c(O)nnc1[C@H]1[C@H](C2CC2)CCN1C(=O)Cc1ccccc1CC#N 1875400934 DCHVXDRVTKEWCR-PKOBYXMFSA-N 379.464 2.612 30 50 GFEA C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)O 135817286 GYWGMWHNOBPXOQ-GZJHPUIZSA-N 376.424 2.627 30 50 GFEA Cc1ncccc1O[C@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)C1 328619166 FPOUFKQBRAZRSY-HNNXBMFYSA-N 377.853 2.757 30 50 GFEA Cc1cc(NC(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)c(C#N)cc1N(C)C 239654283 BNGMKLHRIQOISZ-ZDUSSCGKSA-N 383.418 2.938 30 50 GFEA C=C(C)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1 242263370 XYKILASGJXNAQU-HOTGVXAUSA-N 391.516 2.804 30 50 GFEA CCCN(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OC(C)(C)C 204671429 QGZRNAOJMLAWHP-UHFFFAOYSA-N 379.310 2.829 30 50 GFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)n[nH]c21 1857529701 PVVKOPUIHJPRPW-CVEARBPZSA-N 393.491 2.652 30 50 GFEA O=C1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)N/C(=N/Cc2ccco2)N1 2213247 IILPGPBBAUNANQ-CYBMUJFWSA-N 381.219 2.559 30 50 GFEA C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1cccc(-c2ncc[nH]2)c1 82092884 DRSZZZWWOQDPFM-HNNXBMFYSA-N 385.427 2.826 30 50 GFEA CS(=O)(=O)c1ccc(NC(=O)[C@@H](C#N)c2ccc(C(F)(F)F)cn2)cc1 155717093 MJCFDIDJKHYTOV-ZDUSSCGKSA-N 383.351 2.750 30 50 GFEA CCCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1 170005368 PMOWZNLZBFTJNM-UHFFFAOYSA-N 393.236 2.693 30 50 GFEA CC(C)(C)OC(=O)N1CCC[C@H](Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1 201297108 LDJUERTVKOXJQG-HNNXBMFYSA-N 391.321 2.829 30 50 GFEA Cc1nsc(NC(=O)N2CCOC[C@@H]2c2ncnn2-c2ccccc2)c1C#N 297435452 NRSBSEIRWDFQKV-OAHLLOKOSA-N 395.448 2.509 30 50 GFEA C#CCCC1(CCNC(=O)c2cnn(CCN(C)C)c2-c2ccccc2)N=N1 2325891191 XCASEACIJAXLOX-UHFFFAOYSA-N 378.480 2.807 30 50 GFEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC1=S 5061464 XISSNNSICYEOKN-RAXLEYEMSA-N 383.385 2.668 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc([N+](=O)[O-])c1 6813269 BMQXSTOMNCWHAD-INIZCTEOSA-N 386.360 2.721 30 50 GFEA COc1ccc(N2CCN(CC#CCOc3ccc4c(c3)OCO4)CC2)cc1 20388647 UWAQCIPTXREEQA-UHFFFAOYSA-N 380.444 2.628 30 50 GFEA N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)cc1 91644383 AFDBXWWIEGSPKT-UHFFFAOYSA-N 388.471 2.998 30 50 GFEA C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC([C@@H](O)c2ncc[nH]2)CC1 170607337 JFMQRVPARUXURJ-YVEFUNNKSA-N 387.871 2.707 30 50 GFEA C#CCCC1(CCNC(=O)c2cnc(OC3CCOCC3)c(Cl)c2)N=N1 2325887326 GUZJZYMAHGTJDB-UHFFFAOYSA-N 376.844 2.988 30 50 GFEA COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(=O)O 4196362 RPKZPIJCYDUSND-FQEVSTJZSA-N 396.399 2.513 30 50 GFEA COc1cc(S(=O)(=O)N(C)C2(C#N)CCC2)c(OC)cc1Br 153549301 PIZAMDYNCPRRSC-UHFFFAOYSA-N 389.271 2.533 30 50 GFEA CC(=O)N1CCC(/N=C(/O)N2CC[C@]3(CCCN(Cc4ccccc4)C3)C2)CC1 329972260 YABMTASQSZVUCL-QHCPKHFHSA-N 398.551 2.899 30 50 GFEA O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1OS(=O)(=O)c1ccccc1 2871055 AUUCQNUNNBGARY-UHFFFAOYSA-N 398.352 2.665 30 50 GFEA N#Cc1cccc(OCc2cccc(C(=O)NS(=O)(=O)CC(F)(F)F)c2)c1 170646016 LOXAIVFHUDVVIW-UHFFFAOYSA-N 398.362 2.759 30 50 GFEA C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)NCc3ccncc3)nn2CC)C1 14538942 PWMUYPHMCIBIFE-GOSISDBHSA-N 379.508 2.759 30 50 GFEA C#CCCC1(CCNC(=O)c2ccc(F)c(S(=O)(=O)NC(C)(C)C)c2)N=N1 2325891108 QZTQFNVCJWIFBX-UHFFFAOYSA-N 394.472 2.598 30 50 GFEA C=CCN1C(C(=O)c2ccccc2)=C(OC(C)=O)c2ccccc2S1(=O)=O 2843333 GWKYDSMFMNIDDW-UHFFFAOYSA-N 383.425 2.992 30 50 GFEA Cc1cc(F)cc2c(N[C@@H]3CCO[C@]4(CCS(=O)(=O)C4)C3)c(C#N)cnc12 170591813 QTJCNECWMIVTSS-DNVCBOLYSA-N 389.452 2.702 30 50 GFEA N#Cc1cccc(CS(=O)(=O)NC(=O)c2ccc(F)cc2OC(F)F)c1 170654728 STFNMBLNLHTCFJ-UHFFFAOYSA-N 384.335 2.559 30 50 GFEA C=C(C)COc1ccc([C@@H]2CC(=O)Oc3c(C(=O)OCC)c[nH]c(=O)c32)cc1 217717024 XXIIXVLMYHVNED-HNNXBMFYSA-N 383.400 2.948 30 50 GFEA biogenic COC(=O)c1cc(Br)ccc1-c1ccc(C=Nn2cnnc2)o1 244795030 QYHXACLHTOYWSI-UHFFFAOYSA-N 375.182 2.969 30 50 GFEA N#Cc1ccc(Cl)c(C(=O)N[C@H]2C[C@@H](Cn3cc(Cl)cn3)C[C@@H]2O)c1 1857531246 VWJGVUXTJUCTAI-RLCCDNCMSA-N 379.247 2.631 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1OC 4986332 DVIXJTHKADVFQK-LLVKDONJSA-N 378.812 2.988 30 50 GFEA CN1CCN(c2ccc(CNc3nc4cc(Cl)ccn4c3C#N)cn2)CC1 2325723216 XKIPTYKDYPVLEE-UHFFFAOYSA-N 381.871 2.618 30 50 GFEA N#Cc1ccc(Cn2cnc3ccc(I)cc3c2=O)cc1 632548 ZLZCISPIPPFMQC-UHFFFAOYSA-N 387.180 2.921 30 50 GFEA C=CCC1(OC)CCN(C(=O)c2cnn3cc(CN(CC)CC)cnc23)CC1 67872781 IRFCMSMKYTUIGJ-UHFFFAOYSA-N 385.512 2.768 30 50 GFEA C#CCN(C(=O)c1ccc(=O)n(-c2cc(C)ccc2OC)c1)c1nccs1 157275854 NKQXHZWKFUJNDO-UHFFFAOYSA-N 379.441 2.891 30 50 GFEA COc1cc(OC)c(OC)cc1/C=N/N1CCN(c2ccccc2OC)CC1 946042 HYDFSGHIBFOPOU-PXLXIMEGSA-N 385.464 2.877 30 50 GFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 19939416 MXMYOQKMODGLPP-KRWDZBQOSA-N 396.355 2.566 30 50 GFEA COc1ccc(C(=O)C[n+]2ccc(-c3ccc(OC)c(OC)c3)nc2)cc1OC 6247726 DOGCTQMBCDFIIM-UHFFFAOYSA-N 395.435 2.953 30 50 GFEA C=C(C)CN(CC)[C@@H]1CCc2c(sc3ncn(Cc4cnn(C)c4)c(=O)c23)C1 12470062 UXCQYBXBPYQPCV-MRXNPFEDSA-N 397.548 2.995 30 50 GFEA CCOC(=O)[C@@H]1C(=O)C=C(C)[C@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 84460295 FRNMTWXQMUDELL-YESZJQIVSA-N 375.377 2.566 30 50 GFEA COC(=O)C/N=C(/O)C/N=C(/O)CCCOc1ccc(Br)cc1 328591404 GOWDWNLOTLBLJX-UHFFFAOYSA-N 387.230 2.694 30 50 GFEA CCN(Cc1nc(COC)no1)C(=O)c1cccc(-c2ncccc2C#N)c1 426530362 DSGIGYIMKNBLHV-UHFFFAOYSA-N 377.404 2.812 30 50 GFEA COc1cc(/C=N\n2cnnc2)ccc1OCCOCCOc1ccc(C)cc1 2883980 GNKDZYDBSSAQEL-OYKKKHCWSA-N 396.447 2.952 30 50 GFEA C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O 5735773 ZRZNJUXESFHSIO-MJGUEHFCSA-N 378.509 2.885 30 50 GFEA in-vitro C=CCS(=O)(=O)N1CCC(CCOc2ccccc2)(C(=O)OCC)CC1 12196154 KEESCHVUOCFXIN-UHFFFAOYSA-N 381.494 2.617 30 50 GFEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@](CO)(Cc3ccccc3F)C2)O1 12197530 PSSUTSDPLUKUFM-OAQYLSRUSA-N 375.440 2.621 30 50 GFEA C=CCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 2966361 ZXEBYRNQCFHRTN-UHFFFAOYSA-N 394.880 2.846 30 50 GFEA Cc1cccc(C)c1-c1c(C#N)c(N)nc2c1CN(C(=O)c1cnccn1)CC2 72132184 QLECQGZXVSLMJR-UHFFFAOYSA-N 384.443 2.808 30 50 GFEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)cc1 5800104 MNWMQIKPCOLMTH-IBGZPJMESA-N 397.427 2.892 30 50 GFEA C=CCC(=O)N1CCC(N2CCC[C@H](C(=O)NCCc3ccccc3)C2)CC1 12073909 BQANUCQGMNFBNH-FQEVSTJZSA-N 383.536 2.624 30 50 GFEA C=C(Cl)Cn1c(=O)c(CNC(C)(C)CO)cc2cc(OC)c(OC)cc21 14992503 XDTCPSLCVFYBMV-UHFFFAOYSA-N 380.872 2.632 30 50 GFEA O=[N+]([O-])c1ccc(N/N=C2/CCCC/C=C\CS(=O)(=O)C2)c([N+](=O)[O-])c1 43761547 UJLCLOVYJRZFOO-XOQNAENYSA-N 382.398 2.816 30 50 GFEA Cc1ccc(C#N)c(N2CCC[C@H](c3cc(N4CCOCC4)nc(C)n3)C2)n1 72425542 HHGKGKMBZZAGRC-SFHVURJKSA-N 378.480 2.581 30 50 GFEA Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CNCc3ccccc3)c2c1C#N 5051102 CNCNFFUSAODZCT-SFHVURJKSA-N 386.455 2.585 30 50 GFEA CC(C)OC1=C(OC(C)C)[C@]2(O)CC[C@H]3CC(C)(C)C4(OCCO4)[C@]32C1=O 71786805 HDIWVCMXZNGAGA-KPOBHBOGSA-N 380.481 2.931 30 50 GFEA C#CCN(C)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 1875388117 NLFZECJLNNYNST-OAQYLSRUSA-N 394.471 2.980 30 50 GFEA CCOc1ccc([C@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)cc1 13152830 OPQIHNDAVVWIBE-HNNXBMFYSA-N 386.411 2.916 30 50 GFEA CCCCN(CC#Cc1ccccc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 55154842 GNDXDILSOFOJBV-UHFFFAOYSA-N 375.428 2.510 30 50 GFEA Cc1cccc(OS(=O)(=O)/N=C(\O)OC[C@H]2CCCN3CCCC[C@@H]23)c1 13140362 RNTSHHDUKIWVND-WBVHZDCISA-N 382.482 2.814 30 50 GFEA C=C(C)CN(CC)Cc1ccc(C(=O)NCc2cn3cc(C)sc3n2)c(=O)[nH]1 12150205 ZZSZASDGNAWWQP-UHFFFAOYSA-N 399.520 2.721 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1 17139058 MHWRVPPBAFAJNB-SFHVURJKSA-N 382.416 2.623 30 50 GFEA biogenic Clc1ccccc1/C=N/N=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2 252320866 ZLOGPKDHDLGQOI-DKMUQWEUSA-N 379.895 2.969 30 50 GFEA C=CCC(O)(CC=C)CNC(=O)CCC(=O)c1cc(OC)c(OC)cc1OC 670440578 FEBVAPDVTQIUDG-UHFFFAOYSA-N 391.464 2.675 30 50 GFEA C=CC(=O)Nc1ccc(C(=O)N2CCC[C@](C#N)(NC(=O)OC(C)(C)C)C2)cc1 1875303104 VZMYZTKLMBEDOF-OAQYLSRUSA-N 398.463 2.834 30 50 GFEA C#CCCC1(CCC(=O)NC[C@H]2CCCN(C3CC3)[C@@H]2c2cncn2C)N=N1 2325886718 GJIPUIZGTINQHO-UZLBHIALSA-N 382.512 2.808 30 50 GFEA Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3ccncc32)cc1 170024933 LQJHBDHVKOYWSS-UHFFFAOYSA-N 398.293 2.881 30 50 GFEA in-vitro C#CCCC1(CCNC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)N=N1 2325890999 LGUQQNNGXRZZEX-INIZCTEOSA-N 376.407 2.801 30 50 GFEA COc1ccc(C(=O)O/N=C(\N)c2cccc(Br)c2)cc1[N+](=O)[O-] 4833015 BEMOVMRFSVVTRD-UHFFFAOYSA-N 394.181 2.843 30 50 GFEA N#Cc1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)cc1 1857667009 MYIDIZBSEKJVSQ-TYPHKJRUSA-N 382.485 2.705 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc3nn[nH]c3c2)C1 1857715753 GLYWVBMJHGLYFZ-HNNXBMFYSA-N 391.431 2.769 30 50 GFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1OC 19772562 ISQFSVDCWYMJNY-IBGZPJMESA-N 387.432 2.853 30 50 GFEA N#Cc1ccnc(N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)c1 91793277 QMTYYGWIMLOCSK-UHFFFAOYSA-N 375.476 2.800 30 50 GFEA COc1cc([C@@H]2O[C@@]34CCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)ccc1O 1848444180 SGCIBEDLMCYFDH-GIYDNNGJSA-N 378.388 2.910 30 50 GFEA C#CCCC1(CCC(=O)NC[C@@H](Cc2ccc(OCC)cc2)C(=O)OC)N=N1 2325892619 UMLBBDCSJXATKR-QGZVFWFLSA-N 385.464 2.889 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCc1ccccn1)C2 14537029 FOVSOXHJOWWRPD-LJQANCHMSA-N 393.535 2.780 30 50 GFEA CCc1c(C(=O)N[C@H]2CC[C@H](Nc3ccc(C#N)cc3[N+](=O)[O-])CC2)cnn1C 1775986899 QKZAQVBYWJMYLS-SHTZXODSSA-N 396.451 2.915 30 50 GFEA O=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1I 1010635 DYUSOXCNCVCOTD-UHFFFAOYSA-N 393.136 2.659 30 50 GFEA CCN(CC(C)C)C(=O)c1cnn2c1C[C@@H](C/N=C(/O)c1cccnc1)CC2 328608155 YHRMFARRDCFFGW-INIZCTEOSA-N 383.496 2.963 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)cc1 95508380 XWBDRHHBKXQAMO-HSZRJFAPSA-N 388.471 2.998 30 50 GFEA CCc1cc(C#N)ccc1NC(=O)NC[C@@H](c1ccccn1)N1CCOCC1 299786790 XMIQWXZEKVDZFH-FQEVSTJZSA-N 379.464 2.711 30 50 GFEA C=CCC(O)(CC=C)CNCc1ccc(OC[C@H](O)CN2CCCCC2)cc1 11998554 TVFLOQAQDOKMFD-OAQYLSRUSA-N 388.552 2.885 30 50 GFEA COC(=O)c1coc(CN2CCC[C@@H](COc3ccc(C#N)cc3OC)C2)n1 1875246409 FTWALAOZQCOTJE-OAHLLOKOSA-N 385.420 2.632 30 50 GFEA C#CCCC1(CCNC(=O)[C@H]2CCC(=O)N(C)[C@H]2c2ccc(OC)cc2)N=N1 2325891023 MBMRZZIKXSMUBA-HKUYNNGSSA-N 382.464 2.687 30 50 GFEA COC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 4421943 CTCNFVOVELKLGP-UHFFFAOYSA-N 392.411 2.508 30 50 GFEA Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccc([N+](=O)[O-])cc3)nc2C)cc1 5044545 XVAHBLATHCMUTM-YBFXNURJSA-N 399.432 2.710 30 50 GFEA Cn1cnc2c(c1=O)CCN(/C(O)=N/[C@H]1CC=C(c3ccc(F)cc3)CC1)C2 330115387 UCZQJBAWVPZMCU-KRWDZBQOSA-N 382.439 2.828 30 50 GFEA C[C@H](CCNC(=O)c1ccc(-c2ccccc2C#N)cc1)N1CCN(C)CC1 426441667 ADBQAQAZNUXWPW-GOSISDBHSA-N 376.504 2.981 30 50 GFEA COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2 12384525 BZFIVENUIPAFAO-UHFFFAOYSA-N 393.534 2.623 30 50 GFEA N#C[C@H](C(=O)NC1CCCC1)C(=O)[C@H]1COc2ccc(Br)cc21 136883575 JPRNOFAPXNWPJX-KBPBESRZSA-N 377.238 2.693 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)NCCNC(=O)c2ccccc2Cl)c1 952972024 POUCUCFPFUIPSC-UHFFFAOYSA-N 384.863 2.622 30 50 GFEA CCCCOc1ccc(S(=O)(=O)N/N=C2/C(=O)N(C)c3ccccc32)cc1 11613904 NKIVKWCSCIXGMJ-CZIZESTLSA-N 387.461 2.525 30 50 GFEA COc1ccccc1C(=O)N1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 670439111 QBMFSTGIHAOQLT-UHFFFAOYSA-N 392.499 2.776 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccon1)C2 14733379 YDDMDHDBZHSBDL-MRXNPFEDSA-N 383.496 2.720 30 50 GFEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@@H](Cc2nc3ccccc3[nH]2)C1 77424014 YDEGUBLOLRQKPA-AWEZNQCLSA-N 375.432 2.939 30 50 GFEA COc1ccc(-c2nn3ccn(Cc4ccccc4C#N)c(=O)c3c2CO)cc1 263616264 HVBDKZSFFCROHC-UHFFFAOYSA-N 386.411 2.584 30 50 GFEA Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2ccccc2C#N)c1 2785347 ZORPLZBUQTZJEG-UHFFFAOYSA-N 391.456 2.726 30 50 GFEA COC(=O)c1cc(NC(=O)c2ccc(C#N)cc2F)ccc1N1CCOCC1 4414032 OUZRDQTYZQLOTF-UHFFFAOYSA-N 383.379 2.573 30 50 GFEA O/C(=N/[C@@H]1CCO[C@H](c2ccc(F)cc2)C1)N[C@@H]1CCO[C@@]2(CCOC2)C1 329780211 MLBBTUGSDRRARU-XSYGEPLQSA-N 378.444 2.888 30 50 GFEA Cn1cc(C#N)cc1C(=O)N1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1 91906566 OEOFOMGQSWXYJF-UHFFFAOYSA-N 390.487 2.942 30 50 GFEA COc1cccc([C@H](C/N=C(/N)N2CCN(c3ccc(F)cc3)CC2)N(C)C)c1 303785240 QDKLVNHMMJXOBC-NRFANRHFSA-N 399.514 2.574 30 50 GFEA CC(C)(C)c1csc(CNC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1 170927601 YDADJCOYTYDEKK-UHFFFAOYSA-N 384.509 2.739 30 50 GFEA O=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCC[C@H](Cn2ccnn2)C1 121046066 XRBCZLPWPCEDHM-INIZCTEOSA-N 391.397 2.770 30 50 GFEA C#CCCC1(CCC(=O)N2C[C@@H]3[C@@H](C2)[C@H]2CC[C@@H]3N(C(=O)C(F)(F)F)C2)N=N1 2325886682 DYUVVRLEZBZNMH-XQLPTFJDSA-N 396.413 2.600 30 50 GFEA C#CCCC1(CCC(=O)N(C)Cc2nnc3n2C[C@H](C(F)(F)F)CC3)N=N1 2325892325 JBFJBQGUHVUGSU-GFCCVEGCSA-N 382.390 2.717 30 50 GFEA C#C[C@](C)(O)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)n2c(=O)c3ccccc3c(=O)n21 2469634 NZZNTRXWOXNNDD-TZYHBYERSA-N 378.472 2.954 30 50 GFEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1 11765457 HZJRWJNDZZMRHR-FQEVSTJZSA-N 381.520 2.891 30 50 GFEA Cc1ccc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)s1 151725792 ZZXAPULKVBMRBQ-UHFFFAOYSA-N 399.291 2.738 30 50 GFEA Cc1ccc(C(=O)NC[C@H]2[C@H]3CN(c4ccc(C#N)cn4)C[C@]34CC[C@H]2O4)s1 1857738257 ZBTVDAVSSPBLBB-BIZBXSGISA-N 394.500 2.737 30 50 GFEA C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1 5674536 PNVATQHZKMXDNK-UHFFFAOYSA-N 387.494 2.671 30 50 GFEA COc1ccc(C(=O)C[n+]2ccc(-c3ccc(OC)c(OC)c3)nc2)c(OC)c1 6127295 GPOHAMKETULOTD-UHFFFAOYSA-N 395.435 2.953 30 50 GFEA COc1ccc([C@@H]2CC(=O)C[C@H](c3ccc(OC)cc3)[C@@]2(C#N)C(N)=O)cc1 245256579 RNAQCOXYNAYLAN-VTYHHJSWSA-N 378.428 2.929 30 50 GFEA C=CCn1c(S[C@@H](CC)C(=O)NC2CCCC2)nnc1C1CCNCC1 426484383 CHCQWBLBYFTOGC-INIZCTEOSA-N 377.558 2.861 30 50 GFEA C#CCCC1(CCC(=O)N2CCC[C@H]2C(=O)N2CCc3ccc(O)cc3C2)N=N1 2325900232 QCPRSFGHIGUGMX-IBGZPJMESA-N 394.475 2.624 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 4906484 UWLITWWGAYMWAE-LJQANCHMSA-N 380.444 2.977 30 50 GFEA COc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 100648860 QIZKQRMLLUPJQO-DOMZBBRYSA-N 380.400 2.764 30 50 GFEA C=CCN1CC[C@@H](N(C)C(=O)Nc2cccc(COCCOC(C)C)c2)C1=O 253428993 RRLVCNPPFXSALA-LJQANCHMSA-N 389.496 2.879 30 50 GFEA CN(C)c1nc2ccc(NC(=O)N3CCN(c4ccc(C#N)cn4)CC3)cc2o1 1775996326 GVXPRBZHDIXHGV-UHFFFAOYSA-N 391.435 2.515 30 50 GFEA C=CCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 13122599 HGQVUXRAXFCGDK-QGOAFFKASA-N 381.388 2.677 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccccc2OCCN2CCN(C)CC2)N=N1 2325892265 GXSXOYIMEIHMEU-UHFFFAOYSA-N 383.496 2.607 30 50 GFEA Cc1cc(-c2cc(-c3c(C)nn(CC(=O)O)c3C)nc(N)c2C#N)ccc1O 71748019 QEOXYJDOJQKJHP-UHFFFAOYSA-N 377.404 2.781 30 50 GFEA CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C 169745160 KZANVIJXSQABKR-UHFFFAOYSA-N 384.266 2.573 30 50 GFEA COc1cc(/C=C2\S/C(=N\C(C)=O)NC2=O)cc(Br)c1OC 1188122 ZJEFZFWLCDDUPC-WDZFZDKYSA-N 385.239 2.573 30 50 GFEA CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccccc3)NC2=O)c1 5562948 WOZCCINDDDTQJM-KKJJZKEWSA-N 394.456 2.840 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c(C)c1 18178459 FQLOTYDAKXOXLS-IBGZPJMESA-N 395.459 2.539 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1ccc(F)cc1 33658193 JJQBEQCUZLYYNN-CZUORRHYSA-N 386.445 2.644 30 50 GFEA CC(C)(C#N)c1ccccc1CN(Cc1cn2c(n1)CCCC2)S(C)(=O)=O 328636462 VMHQZVQCPOKGGO-UHFFFAOYSA-N 386.521 2.982 30 50 GFEA C=C[C@](C)(O)CC(=O)N1CCC2(C1)CN(C(=O)[C@H](C)c1ccc(Cl)cc1)C2 1775991651 LVWCCXQWONKNNZ-QRWLVFNGSA-N 390.911 2.832 30 50 GFEA COc1cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)cc(OC)c1OC 71497925 ZCVFRPKKCGLJJN-UHFFFAOYSA-N 379.420 2.937 30 50 GFEA COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC#N 2752827 HILKDYNHUGIDPO-FQEVSTJZSA-N 377.400 2.952 30 50 GFEA C=CCn1c(=O)c2c(nc3n([C@@H](C)c4ccccc4)c(C)c(C)n23)n(C)c1=O 8706298 RJZBCKFNNCRHJK-HNNXBMFYSA-N 377.448 2.562 30 50 GFEA CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(/C)c2c(O)cc(C)oc2=O)cc1 17077378 FFBPYHUCBRYZDL-ZNCULLJESA-N 378.450 2.870 30 50 GFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 17161114 GCNQCRDLGFVJDR-IBGZPJMESA-N 379.460 2.920 30 50 GFEA C=CCc1c(C(=O)OC)ccc(Br)c1OCCCS(C)(=O)=O 225654436 CUQSQHYZWRMHBY-UHFFFAOYSA-N 391.283 2.778 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 2796183 URPQJXRUDYKBEW-SFHVURJKSA-N 386.404 2.752 30 50 GFEA C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccccn1 6731645 YGYXYHSMDIQWJK-UHFFFAOYSA-N 382.474 2.888 30 50 GFEA OCCC#Cc1ccc(CN2CCN(Cc3cccs3)[C@H](CCO)C2)cc1 104521527 WUSIPVTULJQXGU-OAQYLSRUSA-N 384.545 2.551 30 50 GFEA COc1cccc([C@@H](C/N=C(/N)N2CCN(c3ccc(F)cc3)CC2)N(C)C)c1 303785243 QDKLVNHMMJXOBC-OAQYLSRUSA-N 399.514 2.574 30 50 GFEA Cc1cc(OCC(=O)O/N=C(\N)c2cccnc2)c(C)cc1Br 4833361 LOHXBRBNOZLVEL-UHFFFAOYSA-N 378.226 2.703 30 50 GFEA O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 245226709 IYWMQBFSTSDQBX-SINRAGMESA-N 376.368 2.786 30 50 GFEA N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccccn1 4755439 YOCKTWWDELEBHF-UHFFFAOYSA-N 384.617 2.740 30 50 GFEA C[C@@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)N1CC[C@@](O)(C(F)(F)F)C1 225408790 KJOKXSOJTHMZGQ-QSGQRGAGSA-N 392.246 2.708 30 50 GFEA C[S@](=O)(=NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1cccc(F)c1 1875272519 GWHPMNLRCJKMBD-HHHXNRCGSA-N 386.452 2.992 30 50 GFEA CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 169745628 QSQWENQPOSRWLP-UHFFFAOYSA-N 377.294 2.754 30 50 GFEA in-vitro C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)Cc1ccccc1)C2 14751827 GQRPGAMUVLGQKE-LJQANCHMSA-N 394.519 2.531 30 50 GFEA Cc1ccc([C@@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 67320961 LXTSFNMUXWFSTM-HOTGVXAUSA-N 377.448 2.538 30 50 GFEA C=CCn1cc(CN2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)cn1 91915484 SBVPBDMTFLIVEO-UHFFFAOYSA-N 379.508 2.869 30 50 GFEA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)nc3)cc2)C1 115002739 XURBSVYELKWJHF-GJZGRUSLSA-N 398.488 2.872 30 50 GFEA Cc1cccc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1 151728655 ANXFLGNIBQXGLL-UHFFFAOYSA-N 393.262 2.677 30 50 GFEA Cc1ccc(=NCCCNC(=O)N2CCC(C#N)(c3ccccc3)CC2)[nH]c1 534652393 FMUYENFDSNDQSM-UHFFFAOYSA-N 377.492 2.881 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC([C@@H](O)c3ccccn3)CC2)c1 952986764 GGZDVHAIPFZVBY-OAQYLSRUSA-N 378.472 2.790 30 50 GFEA CC1(C)OB([C@@H]2CCN(C(=O)N[C@H]3CCCN4CCCC[C@@H]34)C2)OC1(C)C 1776007655 RGWHAZMZDYUCGX-IKGGRYGDSA-N 377.338 2.881 30 50 GFEA Cc1nn(C)c(N2CCN(C(=O)NC[C@@H]3CCCC[C@H]3C3CC3)CC2)c1C#N 1875265881 XOBARPMTUXCYCQ-ROUUACIJSA-N 384.528 2.648 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@@]23CCCN(Cc2ccccn2)C3=O)c(F)c1 2356161105 GNCHMLDSHIMEML-JOCHJYFZSA-N 392.434 2.890 30 50 GFEA Cc1ccc(S(=O)(=O)NCC[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 3086384 IUYWJOVYLNAPHD-MRXNPFEDSA-N 397.518 2.766 30 50 GFEA Cc1cc2nc3n(c(=O)c2n1CC(=O)Nc1cccc(C#N)c1)CCCCC3 169777286 KWPBLKSTGKXMMZ-UHFFFAOYSA-N 375.432 2.743 30 50 GFEA CN(CCCCN1CCOCC1)C(=O)c1ccc(-c2cc(C#N)ccn2)cc1 426623233 OFUFWTRTYIMROH-UHFFFAOYSA-N 378.476 2.805 30 50 GFEA C=C(C)CCN1C(=O)[C@@H](CC(=O)NCCCO)S/C1=N/c1ccc(C)cc1 1875265892 REFZVRHOWXEARR-MBOBHEEDSA-N 389.521 2.781 30 50 GFEA Cc1cccn2c(CC(=O)NC3CCN(Cc4cccc(C#N)c4)CC3)cnc12 2325764808 NPFSPEDHXAYZPL-UHFFFAOYSA-N 387.487 2.838 30 50 GFEA N#Cc1ccc(OC2CCN(C(=O)c3ccc4c(c3)CNC4=O)CC2)c(F)c1 2325886141 WSOAIUVLBJQOJH-UHFFFAOYSA-N 379.391 2.624 30 50 GFEA CCOC(=O)N1CCN(C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)CC1 6719928 SVUIZQSCQOOWPJ-UHFFFAOYSA-N 392.481 2.777 30 50 GFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC1CCCCC1)C2 14749222 AEGKJNCAEKDEMY-GOSISDBHSA-N 386.540 2.569 30 50 GFEA C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C1=O 12411097 ZEZIBKVKMLBXNW-VBKFSLOCSA-N 394.383 2.771 30 50 GFEA C=C(C)CN1CCC(NC(=O)N[C@H]2C[C@H](C)S(=O)(=O)c3sccc32)CC1 291018197 NSWKGLUWGWEGGV-BBRMVZONSA-N 397.566 2.695 30 50 GFEA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H]3CNCC[C@H]3C#N)cccc2c1=O 2325789329 KDGUVSZWNYRBRW-QFBILLFUSA-N 387.439 3.000 30 50 GFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 867386 JUAIKUHQPKWEGX-INIZCTEOSA-N 387.432 2.891 30 50 GFEA C=CCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(NC(=O)OC)cc1 907770 NOYINRAGSKXRBR-UHFFFAOYSA-N 390.417 2.944 30 50 GFEA N#Cc1ccc(CNC[C@@]2(O)CCCN(CCCc3ccccc3)C2=O)cc1 67847384 GLRHMCDRYCWTOS-QHCPKHFHSA-N 377.488 2.634 30 50 GFEA Cc1ncccc1O[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1 328633991 SZUYCJFXIPRJGE-AWEZNQCLSA-N 377.853 2.757 30 50 GFEA Cc1nc(CN2CCCN(/C(O)=N/[C@H]3CCOC4(CCC4)C3)CC2)cs1 330233460 SCIJFXDHHORYIU-INIZCTEOSA-N 378.542 2.975 30 50 GFEA NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1 899171 AJBRGTNOAPZBPH-MDZDMXLPSA-N 381.251 2.905 30 50 GFEA CCc1cc(C#N)ccc1NC(=O)NC[C@H](c1ccccn1)N1CCOCC1 299786795 XMIQWXZEKVDZFH-HXUWFJFHSA-N 379.464 2.711 30 50 GFEA N#Cc1cccc(CN2CCC(NC(=O)CCc3ccccc3CN)CC2)c1 1875287768 YSEQHKISZQSQEI-UHFFFAOYSA-N 376.504 2.730 30 50 GFEA C=C(C)CN1CCN(c2noc(-c3ccc(F)c(OC)c3)c2C(=O)O)CC1 1704311970 HZOOTPDCCWSUGC-UHFFFAOYSA-N 375.400 2.886 30 50 GFEA C=CCNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 2677615 HGQVUXRAXFCGDK-AQTBWJFISA-N 381.388 2.677 30 50 GFEA CC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C=C(ON=C2C=CC(=O)C=C2)C1=O 100753368 CIUWVLOLEJLWBT-CJLVFECKSA-N 396.424 2.605 30 50 GFEA C[C@H](/C(O)=N/[C@@H]1CCCN(c2ccccc2)C1=O)N1C(=O)C2(CCCC2)N=C1O 329356646 WHUXTYKUUBJZIT-GDBMZVCRSA-N 398.463 2.596 30 50 GFEA C=CCOc1ccccc1CN1CCC(n2cc(C(=O)N3CCCC3)nn2)CC1 12281438 HNGDDUSXSBTHGJ-UHFFFAOYSA-N 395.507 2.916 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CNc2cccnc2)C1 1857715154 DXNYOJQHMIQUOV-KRWDZBQOSA-N 380.448 2.691 30 50 GFEA CCCCCCCCn1c(S[C@@H](C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C 2315849 QOQKKJJFWNCIQU-ZDUSSCGKSA-N 380.514 2.853 30 50 GFEA COc1nccc(N2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)c1C#N 67920870 RDBMYYXPFJDDKS-UHFFFAOYSA-N 382.468 2.984 30 50 GFEA Cc1ccc(C[C@H](NC(=O)C(=O)Nc2cc(C#N)ccn2)c2ccccn2)cc1 170617178 YQKFIMGNIHEHSV-IBGZPJMESA-N 385.427 2.695 30 50 GFEA CN1C(=O)C[C@@H](C/N=C(/O)[C@@H]2CCCO2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1 328605415 NIWKDPVWCJPSDZ-SOVGHPHASA-N 386.427 2.666 30 50 GFEA C=CCc1cc(OC)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC 4845383 MQHRDJZTELIPBM-UHFFFAOYSA-N 394.464 2.952 30 50 GFEA C=CCN1C(=O)/C(=C/c2cc(OC)c(OC(C)=O)c([N+](=O)[O-])c2)SC1=S 15016676 QSYHYUKUSUKHHT-JYRVWZFOSA-N 394.430 2.916 30 50 GFEA C=C(C)Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 623411 OHJWCDRGNGGKOQ-UHFFFAOYSA-N 390.896 2.956 30 50 GFEA Cc1ccc(/C=C2\SC(=S)N(CCC(=O)/N=C3\NCCS3)C2=O)cc1 1246313 LQUBCFZCRLKCJA-RAXLEYEMSA-N 391.543 2.805 30 50 GFEA CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1 20057566 GWSUPQPGPWUMFC-SFHVURJKSA-N 384.432 2.818 30 50 GFEA N#Cc1ccc(C(=O)N2CCC[C@H](c3nccn3Cc3cscn3)C2)cn1 95529156 NRWJNVVCPKMFOZ-HNNXBMFYSA-N 378.461 2.674 30 50 GFEA O=C(CON=C1CCCCCC1)N1CC[C@H]2CN(C(=O)C(F)(F)F)C[C@@H]2C1 2325780162 LWHRTLBGYCWEBF-KBPBESRZSA-N 389.418 2.582 30 50 GFEA C#CCCC1(CCC(=O)Nc2cccc3c2CCN(S(=O)(=O)CC)C3)N=N1 2325892390 LMKGLFMLXCQKKA-UHFFFAOYSA-N 388.493 2.689 30 50 GFEA COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 809338 ZVZYCHCIHWJSHI-HNNXBMFYSA-N 385.416 2.574 30 50 GFEA C=CCOC(=O)c1cccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)c1 2827561 GYUCLIUEKYGCFD-UHFFFAOYSA-N 394.383 2.723 30 50 GFEA C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC 105248043 DGJZFXNOWRSZPO-IXPLNDSASA-N 398.846 2.892 30 50 GFEA N#Cc1cccc(CN2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)c1 71403937 LDRYBVOSBKZOON-NRFANRHFSA-N 380.536 2.857 30 50 GFEA Cc1ccc([C@H](C(=O)NC2CCN(c3ncccc3C#N)CC2)N(C)C)cc1 92107691 URTQFRGDHRLDFK-HXUWFJFHSA-N 377.492 2.650 30 50 GFEA COc1cc(C=NN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC(C)=O 19419362 QQSIELJXVVYHAI-UHFFFAOYSA-N 397.475 2.781 30 50 GFEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc([N+](=O)[O-])cc1 847027 GHBSDQCFCZFAFN-SSGOSMAHSA-N 394.383 2.565 30 50 GFEA Cc1cc(N2CCC[C@H](c3n[nH]cc3CN3CCOCC3)C2)c(C#N)c(C)n1 328633054 SINAYWUJWATNFW-KRWDZBQOSA-N 380.496 2.509 30 50 GFEA C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13677717 ZUEJIODQGRIMPE-CYBMUJFWSA-N 391.320 2.837 30 50 GFEA CCOC(=O)c1ccc(C[C@H]2S/C(=N/N=C/c3ccc(O)cc3)NC2=O)cc1 4754433 QWNYIBQTPYKQDJ-KKJJZKEWSA-N 397.456 2.733 30 50 GFEA CON(C)CCCNC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1 824573863 KSZOYQWKXDHUQC-UHFFFAOYSA-N 378.904 2.818 30 50 GFEA COCCN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 218570679 KIBNHWGUZHXMSQ-UHFFFAOYSA-N 394.294 2.731 30 50 GFEA C[C@H](NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N)c1ccccc1 4987698 CAROQCIWWNUKFM-VIFPVBQESA-N 386.458 2.531 30 50 GFEA Cn1cnnc1N=C(O)CC12C[C@@H]3C[C@H](C1)CC(C(O)=Nc1nncn1C)(C3)C2 330249571 MRPOVNPZNRHCMV-NFAYLAGKSA-N 398.471 2.797 30 50 GFEA COC(=O)[C@@](O)(c1ccc(N(C)C(=O)ON=C(C)Cl)cc1)C(F)(F)F 239038386 DBWBCXKDTBZQQT-ZDUSSCGKSA-N 382.722 2.755 30 50 GFEA CC1(C)OB(c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)OC1(C)C 169811016 IRLJTHCRQATLLB-UHFFFAOYSA-N 384.266 2.573 30 50 GFEA C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccco1 2382198 RAGDYOPSTDHWQR-UHFFFAOYSA-N 383.433 2.554 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(O)c1 4427294 JVIUCWQOZSXCFY-SFHVURJKSA-N 383.400 2.626 30 50 GFEA biogenic Cc1cc(N2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)nc(C)c1C#N 95374143 FAEOAEZQIZXHKO-XMSQKQJNSA-N 382.508 2.550 30 50 GFEA C[C@H]1CN(C(=O)C[C@H]2CN(C(=O)c3cc(C#N)c[nH]3)C3(CCC3)CO2)C(C)(C)C1 2325785127 DFDGBRJBQLIPEL-WBVHZDCISA-N 398.507 2.687 30 50 GFEA Cc1ccc(-c2cc(C(=O)N[C@H]3CNC[C@@H]3C#N)c3cnn(C(C)C)c3n2)cc1 844194430 HOGFKVMKKVMRNK-JXFKEZNVSA-N 388.475 2.829 30 50 GFEA C=CCn1c(SCC(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 947705 BMTCHZATCBOQSU-LLVKDONJSA-N 377.535 2.949 30 50 GFEA C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccco3)n2)c1COC 14956462 OZGIJUBWXNIZSQ-UHFFFAOYSA-N 379.420 2.883 30 50 GFEA C=CCN(CC=C)Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC 20419493 ZKHXVSBDXOEIJJ-UHFFFAOYSA-N 381.542 2.810 30 50 GFEA CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ncn[nH]1 22018789 MZCKMWCQYVWIJE-KCVFQHSDSA-N 388.478 2.807 30 50 GFEA C=CCN1CCN(c2ccc(C(=O)N3CCC[C@@H](C(=O)CC(C)C)C3)cn2)CC1 67974767 SEIRRCRBWGRWPT-HXUWFJFHSA-N 398.551 2.857 30 50 GFEA N#Cc1cccc(CN2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)c1 71403938 LDRYBVOSBKZOON-OAQYLSRUSA-N 380.536 2.857 30 50 GFEA CC(C)(C#N)c1ccc([C@@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)cc1 95384705 ZFPSQZNTZZPBSL-FQEVSTJZSA-N 378.476 2.826 30 50 GFEA COc1ccccc1N1CC[C@H](O/N=C(/N)c2cc(F)c(F)c(F)c2)C1=O 134358353 KFWIGEFQRYZWLW-HNNXBMFYSA-N 379.338 2.555 30 50 GFEA N#Cc1nccc(N2CC[C@](c3nc(-c4ccncc4)no3)(C(F)(F)F)C2)n1 952895257 SOUFNTXVBOYMGD-INIZCTEOSA-N 387.325 2.504 30 50 GFEA C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 55252926 REBFTDLABFCUID-KRWDZBQOSA-N 395.425 2.597 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CCCc2cn[nH]c2)C1 1857717633 QPFFGYYCDPYBBP-SFHVURJKSA-N 382.464 2.930 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(c2nnnn2-c2ccccc2)C1 1875242764 AMIUMWDSJJQIQC-KRWDZBQOSA-N 390.447 2.838 30 50 GFEA CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccccc12 4026676 QGYMPLRNOBBIOO-JOCHJYFZSA-N 396.443 2.672 30 50 GFEA biogenic CCc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(Br)c1 4178316 HTLGCDPBBBTAMF-UHFFFAOYSA-N 378.226 2.649 30 50 GFEA Cc1ccc(S(=O)(=O)/N=C2/C=C(N3CCOCC3)C(=O)c3ccccc32)cc1 100634511 SUPZFSLZXRVZEC-QOCHGBHMSA-N 396.468 2.585 30 50 GFEA C[C@@H](C(O)=Nc1ccccc1)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 328605032 MAUDVOWJKVWPCG-WMZOPIPTSA-N 381.480 2.767 30 50 GFEA C[C@H](CN1CCc2ccccc2C1)NC(=O)c1cccc(C#CC(C)(C)O)c1 821816234 JDFPPJCUTPDFDC-GOSISDBHSA-N 376.500 2.986 30 50 GFEA N#Cc1cc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])cc1C#N 4593490 NQUUKPBQLFQFBI-UHFFFAOYSA-N 378.348 2.573 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H](CCC)NC(=O)NCc2ccc(F)cc2)N=N1 2325891020 MAQOVRSNIROWOU-QGZVFWFLSA-N 387.459 2.875 30 50 GFEA C#CCN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21 1151831 AQIGVTQACUFDQO-IBGZPJMESA-N 384.229 2.890 30 50 GFEA CCc1noc(-c2ccc(C)c(N=C(O)N3CC[C@@H]4OCCN(C)[C@@H]4C3)c2)n1 329030072 PIVXGAWAYCBFGR-SJORKVTESA-N 385.468 2.558 30 50 GFEA Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H](Cc2nnc3ccccn23)C1 368763127 BVXRRBWJJIWFSW-QGZVFWFLSA-N 395.488 2.553 30 50 GFEA N#C[C@@H](NC(=O)C1CN(CC(F)(F)F)C1)c1cccc(Br)c1 170600727 OAHJGSKPYXZQAX-GFCCVEGCSA-N 376.176 2.624 30 50 GFEA N#CC1(c2ccccc2)CCN(c2ccc(C(=O)N3CCOCC3)cn2)CC1 1529145774 HAEJVFRLXSNEKE-UHFFFAOYSA-N 376.460 2.616 30 50 GFEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCC(=O)O 19910745 WCNPJFTZMBOKCF-IBGZPJMESA-N 385.416 2.681 30 50 GFEA Cc1ccc(-n2nnnc2S[C@H]2CCN(c3ccc(C#N)cc3)C2=O)cc1 125940076 HNMDYXDCUHYMKB-KRWDZBQOSA-N 376.445 2.740 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1cccc(F)c1 19848906 BGRDYKMAFKWCTO-XJKSGUPXSA-N 386.445 2.644 30 50 GFEA C=CCn1cc(CN2C[C@@H]3OC(=O)N(CCc4ccc(F)cc4)[C@@H]3C2)c(C)n1 248031621 PRQJUFAUKLZVQB-UXHICEINSA-N 384.455 2.764 30 50 GFEA Cc1c(CNCc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc(C#N)n1C 121868057 IEHSUUKHFDAQKJ-HOTGVXAUSA-N 380.492 2.744 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(C(O)=Nc2ccc(C)nc2)CC1 328643515 RIIJZKSDVPZNNG-LJQANCHMSA-N 382.468 2.629 30 50 GFEA C[C@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@@H]2CC[C@]3(O)C(=O)CF)[C@@]2(C)C=CC(=O)C=C12 257358579 VEYPPXXPHUXOLG-KLWBJIJDSA-N 376.468 2.781 30 50 GFEA O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 1179134 XUXJUHUVLJAMKH-KRWDZBQOSA-N 396.355 2.648 30 50 GFEA COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1 13131013 ZJYFSBKCUXHACP-LJQANCHMSA-N 398.434 2.974 30 50 GFEA N#Cc1ccccc1C(=O)N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1 91492898 LHWVRVLPISUBIW-GOSISDBHSA-N 381.476 2.582 30 50 GFEA CC1(C)OB([C@@]23CCN(C(=O)c4cncc(N5CCCC5)n4)C[C@H]2C3)OC1(C)C 1776003265 YUKUUMBJWOIKCT-QVKFZJNVSA-N 398.316 2.775 30 50 GFEA N#Cc1cccc(N2CCC3(CC2)OCCc2sc(C(=O)NC4CC4)cc23)n1 1857690774 SHDDAFDUDJPDQG-UHFFFAOYSA-N 394.500 2.975 30 50 GFEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2cccc(OC)c2O)cc1 6876111 LTLALMHAKOLGCM-YBFXNURJSA-N 385.449 2.924 30 50 GFEA N#Cc1cccc(S(=O)(=O)N2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)c1 1857678296 LZCFDDCHUJYSPU-TYPHKJRUSA-N 382.485 2.705 30 50 GFEA C/C(O)=N/C[C@@H]1CCn2ncc(/C(O)=N/CCc3nc4ccccc4n3C)c2C1 328605648 OKOUTMVWTMPAMT-OAHLLOKOSA-N 394.479 2.856 30 50 GFEA C=C(C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 12051120 ZPBRYLPZBICZCR-OAQYLSRUSA-N 377.488 2.736 30 50 GFEA N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1nnc(O)c2ccccc12 952961783 CAYFMQSWBPGDPP-UHFFFAOYSA-N 388.339 2.749 30 50 GFEA C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1 2746167 YMBBTUKCJBIHQB-UHFFFAOYSA-N 399.501 2.866 30 50 GFEA N#Cc1ccccc1N1CCN(Cc2cnn(-c3ccccc3F)c2)CC1=O 82146836 IXQUDUUPIFIYRT-UHFFFAOYSA-N 375.407 2.732 30 50 GFEA C=C(C)CN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 1066425 ZEHIERPRNLXUDX-QFIPXVFZSA-N 379.412 2.841 30 50 GFEA C#C[C@@](C)(CC)NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl 1425896 WWMQWVVMIKYYRH-HNNXBMFYSA-N 377.293 2.775 30 50 GFEA Cc1nsc(NC(=O)N2CCOC[C@H]2c2ncnn2-c2ccccc2)c1C#N 297435449 NRSBSEIRWDFQKV-HNNXBMFYSA-N 395.448 2.509 30 50 GFEA CC/N=C(/O)N1CCC(N(CCOc2cccc(Cl)c2)CC(=O)O)CC1 328602144 ALTHGVBVHHTULF-UHFFFAOYSA-N 383.876 2.504 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/[C@H](C)[C@H]2CCCO2)[C@@H]1c1cnn(C)c1 328638367 WHTKJACEERRCBJ-UKBAYJJMSA-N 377.533 2.606 30 50 GFEA C=CCN(C(=O)c1cc2c(s1)CCNC2)[C@@H](C)c1cccc(-n2cnnn2)c1 888101977 SKHSAZLCYJDRJR-AWEZNQCLSA-N 394.504 2.759 30 50 GFEA COC(=O)c1c(C(=O)OC)c2cc(C#N)ccn2c1C(=O)c1cccc(OC)c1 638938 DXMRTINNRTYFJI-UHFFFAOYSA-N 392.367 2.624 30 50 GFEA CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccccc1Cl 869397 CPKUFHFAJXYSDE-UHFFFAOYSA-N 377.853 2.811 30 50 GFEA C=CCC1(CC=C)CCCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccnc1 55358608 BFSYRYBJZBEDLL-FQEVSTJZSA-N 396.535 2.676 30 50 GFEA C=C(C)CN(CC)Cc1cnc(S(=O)(=O)C[C@H]2CCCO2)n1CC(C)C 55099614 KZXFPRICNMTTND-GOSISDBHSA-N 383.558 2.890 30 50 GFEA CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)[C@@H](CC#N)c1ccccc1 1875274716 UBUHEDABJZVFRZ-SESVDKBCSA-N 379.508 2.959 30 50 GFEA C#C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 843638615 LKFRDXAMWZFOBK-QUCCMNQESA-N 382.485 2.578 30 50 GFEA COC(=O)c1cc(S(=O)(=O)N2CCCc3cccc(N=C(C)O)c32)c[nH]1 328594131 STTLTQFSAARDFS-UHFFFAOYSA-N 377.422 2.551 30 50 GFEA Cc1c([C@H](C)/N=C(/O)Cn2cc(C[C@H]3N=C(O)N=C3O)nn2)oc2ccccc12 328612500 OVNJRPIQLDMIFP-SMDDNHRTSA-N 396.407 2.846 30 50 GFEA Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1 263624608 RXOSUIMABBXDSP-KXBFYZLASA-N 397.493 2.869 30 50 GFEA CC#CC(=O)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12314301 POTBHZRKAYHNEC-QHCPKHFHSA-N 380.532 2.897 30 50 GFEA C=CCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3ccccc3nc21 100627517 KOFMDVVOBPGWTF-OAHLLOKOSA-N 399.454 2.806 30 50 GFEA CCn1c(NC(=O)Cc2csc(N3CCCC3=O)n2)nc2cc(C#N)ccc21 131835613 GLUJSDRHSPZZFB-UHFFFAOYSA-N 394.460 2.692 30 50 GFEA CC1(C)OB(c2ccccc2S(=O)(=O)NCc2ccc(F)cc2)OC1(C)C 170005329 AMZJQLKVCOPXAJ-UHFFFAOYSA-N 391.273 2.603 30 50 GFEA C=CCN(C)C(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 154188174 JTAXUUMMMUUBDF-QHCPKHFHSA-N 389.455 2.810 30 50 GFEA COc1cccc(CN2CCN(c3nc4c(cc3C#N)CCCC4)CC2=O)c1 77393521 WJIIMUXOAYVKIN-UHFFFAOYSA-N 376.460 2.689 30 50 GFEA CCn1ncc2ccc(NC(=O)N3CCN(c4ccc(C#N)cn4)CC3)cc21 194767627 XQPJBIMXJNSZAL-UHFFFAOYSA-N 375.436 2.677 30 50 GFEA C#CCn1c(=O)c(CNCCc2ccccc2OC)cc2ccc(OC)cc21 11965124 DSHOSKLAXOULDZ-UHFFFAOYSA-N 376.456 2.984 30 50 GFEA C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)C(F)(F)F)cc1 1218667 LXZLHTOUPGBWRQ-NHDPSOOVSA-N 385.367 2.890 30 50 GFEA CC1(C)OB(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)OC1(C)C 217593849 MQCOAJIVRNEYIQ-UHFFFAOYSA-N 377.246 2.926 30 50 GFEA CO[C@@H]1C[C@@H](C(=O)NCc2ccccc2C)CC[C@H]1Nc1nccnc1C#N 2100540342 IMBASZNZXFCYHI-KVSKMBFKSA-N 379.464 2.569 30 50 GFEA C=C(C)Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 633015 FMAXLICIIHUJFB-UHFFFAOYSA-N 376.869 2.945 30 50 GFEA O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H]1COC[C@H]1Cc1ccncc1 1529166875 BTJPASLVCOBCQW-WIYYLYMNSA-N 376.456 2.962 30 50 GFEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1OC 5062169 DSKSTVDHQNBVKI-SFHVURJKSA-N 397.383 2.891 30 50 GFEA Cc1cnc(C#N)nc1N1CCCN(Cc2cn3cc(Cl)ccc3n2)CC1 2325780581 WTHPWFUVTFQXFT-UHFFFAOYSA-N 381.871 2.670 30 50 GFEA N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 2880187 JZJCYCDGXQDQOG-FQEVSTJZSA-N 379.372 2.706 30 50 GFEA CC1=NN(C(=O)Cn2nc(C(F)F)cc2C(F)F)[C@](O)(C(F)(F)F)C1 4652284 QRUWYUNGKPVHDH-LLVKDONJSA-N 376.232 2.617 30 50 GFEA CCN(CC)C[C@@H](O)COc1cc(CN2CCC(C#N)CC2)ccc1OC 95511027 MLNKJKSFTTXTGX-LJQANCHMSA-N 375.513 2.512 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/CC[C@@H]2CCCO2)[C@@H]1c1cnn(C)c1 328632792 SEVPUEXHIFONFK-YTQUADARSA-N 377.533 2.608 30 50 GFEA CN(Cc1cccs1)C(=O)[C@@H]1CO[C@H](CNCc2ccc(C#N)cc2F)C1 2332237850 OINAUZWINAHFQJ-IRXDYDNUSA-N 387.480 2.912 30 50 GFEA O=S(=O)(C1CC1)N1CCC[C@@H](/N=C(/O)[C@@H]2C[C@@]23CCOc2ccccc23)C1 329108938 ISMCDFPBJQBFML-CFLQYTFWSA-N 390.505 2.640 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1 20405364 CPYOPXUWQFAGGP-UHFFFAOYSA-N 388.468 2.610 30 50 GFEA N#CCCOCCN1CC[C@@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1 952891790 HYEPEFAUKMMONR-MRXNPFEDSA-N 381.358 2.568 30 50 GFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCC(C)C)C2 14733058 KLYSKOAQJQZLGX-MRXNPFEDSA-N 376.570 2.751 30 50 GFEA O=C1C=C/C(=C(/c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)O)C=C1O 100439037 HGPSVOAVAYJEIJ-XDHOZWIPSA-N 386.381 2.727 30 50 GFEA in-vitro C=CC(=O)N1CCC(C(=O)N=S2(=O)CCC(C#N)CC2)(c2ccccc2)CC1 1875380323 LORKYROTLQKYBA-UHFFFAOYSA-N 399.516 2.661 30 50 GFEA COc1nccc(N2CCC[C@]3(CCC(=O)N(Cc4ccccn4)C3)C2)c1C#N 91434638 JVYQPJFAIOKQNJ-QFIPXVFZSA-N 391.475 2.766 30 50 GFEA N#Cc1ccc(N2CCN(C[C@H](O)CO[C@H]3CCCc4ccccc43)CC2)nc1 193849351 JBNMWNIJZHIMDY-UNMCSNQZSA-N 392.503 2.530 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCN(Cc3cccc(F)c3)CC2)o1 1506396021 ACUNCNBOOXYMTK-UHFFFAOYSA-N 384.451 2.889 30 50 GFEA COC(=O)c1ccc(COc2ccc(/C=N/n3cn[nH]c3=S)cc2OC)o1 2791940 YACCHYQGRYPZRI-UFWORHAWSA-N 388.405 2.790 30 50 GFEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1 239235556 WENBHONYSBZUPR-MZUWNQQASA-N 387.233 2.542 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CCc2cnccn2)C1 1857712612 RUPSNJBORKOHBO-QGZVFWFLSA-N 380.448 2.607 30 50 GFEA N#Cc1c(SCC(=O)c2ccc3c(c2)OCO3)sc2c(O)cc(=O)[nH]c12 4945415 YKRFGVSLTMGHPP-UHFFFAOYSA-N 386.410 2.871 30 50 GFEA N#Cc1cccc(CN2CCn3nnc(-c4nc(-c5ccccc5)no4)c3C2=O)c1 263617906 QHRRCXKBTJSMCN-UHFFFAOYSA-N 397.398 2.523 30 50 GFEA COc1ccc(-c2ccc(/C=C3/S/C(=N\C(C)=O)NC3=O)o2)c([N+](=O)[O-])c1 5061459 VQRQDIXEGINTPK-OVCLIPMQSA-N 387.373 2.970 30 50 GFEA Clc1ccc(/C=N/N=C(/c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1 19321339 OUIYOTIDFQMAEH-TTZSNKELSA-N 379.895 2.969 30 50 GFEA Cc1ccc(C(=O)N2CCC([C@@H]3OCC[C@H]3Nc3cccc(C#N)n3)CC2)cn1 888103758 XOTPURYOADDYAT-CTNGQTDRSA-N 391.475 2.779 30 50 GFEA Cc1cccc(C(=O)N2CCC([C@H]3OCC[C@@H]3N=c3ccc(C#N)c[nH]3)CC2)c1 1857528914 KGEMHSOUUCEGAM-RBBKRZOGSA-N 390.487 2.805 30 50 GFEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCO)cc1 6382538 FDNILILBYJABFE-IBGZPJMESA-N 381.428 2.964 30 50 GFEA C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccncc1 10300841 JIQGQNCAQHPKQJ-JTQLQIEISA-N 387.494 2.805 30 50 GFEA C=CCn1c(=N)c(C(=O)NCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21 100680716 AOUPIBQWBLZIPG-UHFFFAOYSA-N 399.454 2.553 30 50 GFEA COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC 1212441 UJNBCNGWDYCIOE-VCHYOVAHSA-N 384.841 2.678 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CNc2cccnc2)C1 1857715155 DXNYOJQHMIQUOV-QGZVFWFLSA-N 380.448 2.691 30 50 GFEA C#CCCC1(CCC(=O)N2CCC(c3nnc(C(=O)OCC)s3)CC2)N=N1 2325893083 HRPOOKRHJVVDDI-UHFFFAOYSA-N 389.481 2.777 30 50 GFEA COc1cc(CN2CCN(CC#Cc3ccccc3)C[C@@H]2CCO)cc(OC)c1 19732157 UOXOGURMFXIKEV-QFIPXVFZSA-N 394.515 2.624 30 50 GFEA C=CCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 2198725 FERBCCGUSNUTOP-QQFZQELXSA-N 395.527 2.640 30 50 GFEA Cc1cc(C)nc(/N=C(\NC(=O)C(F)(F)F)Nc2ccc3c(c2)OCCO3)n1 2423012 UUNSQMYPLQZBSO-UHFFFAOYSA-N 395.341 2.643 30 50 GFEA C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 2837735 LRFYDXIKGJYPQP-KRWDZBQOSA-N 381.428 2.799 30 50 GFEA O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H]1CCCN(c2ncccn2)C1 299787268 ZXFIAGMRGWEFHT-QGZVFWFLSA-N 376.460 2.768 30 50 GFEA CC(C)(C)c1noc(-c2ccccc2/C(O)=N/[C@H]2CCCS(=O)(=O)C2)n1 329342014 PKWUYDONQGWADM-LBPRGKRZSA-N 377.466 2.916 30 50 GFEA CN(C(=O)C1=CC(=O)CC(C)(C)O1)[C@H]1CCCN(C2Cc3ccccc3C2)C1 12440359 KUONBJJBDBCCIP-SFHVURJKSA-N 382.504 2.729 30 50 GFEA COc1ccccc1N1CCN(/N=C\c2cc(OC)c(OC)c(OC)c2)CC1 32576840 SLAKSMJWYKBNOQ-JCMHNJIXSA-N 385.464 2.877 30 50 GFEA CCCN=c1ncc(CN2CCC[C@H](COc3ccc(C#N)cc3OC)C2)c[nH]1 1857736866 PECVHNVZUFMRMH-SFHVURJKSA-N 395.507 2.892 30 50 GFEA Cc1c(CN[C@@H]2C[C@@H](Cn3ccnc3-c3ccccc3)C[C@H]2O)cc(C#N)n1C 1875398903 IOJVVSQDUYGPJP-ZPMCFJSWSA-N 389.503 2.998 30 50 GFEA O=C(CO/N=C1\CCCc2nonc21)Nc1ccc(OC(F)(F)Cl)cc1 4727185 OZJTUSQSBURVOE-RGVLZGJSSA-N 386.742 2.933 30 50 GFEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)O1 11816849 WWKPUTBRWXYXRI-OAHLLOKOSA-N 386.448 2.513 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2ccc(F)cc2C#N)CC1 328643551 RKDMKYYXCQTJDC-NRFANRHFSA-N 381.455 2.891 30 50 GFEA C[C@@H](CCNC(=O)c1cccc(-c2cc(C#N)ccc2O)c1)N1CCOCC1 426515522 LMAXBNVKPOHELE-INIZCTEOSA-N 379.460 2.771 30 50 GFEA O=C(C[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O)Nc1ccccc1 4801935 GJUPWQRQQQTXGC-BKQORJHRSA-N 397.416 2.545 30 50 GFEA Cc1cc(C#N)c(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)nc1C 91664719 NTSZKRNWEVFGDM-LJQANCHMSA-N 382.508 2.958 30 50 GFEA Cc1ccc(C(=O)NC[C@H]2[C@H]3CN(Cc4c[nH]c(C#N)c4)C[C@]34CC[C@H]2O4)s1 1857736266 HYRRFZVHIPBGIN-XKGFGPFHSA-N 396.516 2.666 30 50 GFEA CCOC(=O)c1sc(NC(=O)CSc2nc(CC)n[nH]2)c(C#N)c1C 4385295 QVRICXHAXQYOQU-UHFFFAOYSA-N 379.467 2.516 30 50 GFEA C[C@H](c1ccc(F)cc1)N1CC[C@H](N2CCN(c3ccc(C#N)cn3)CC2)C1=O 293419832 IPSUVPLJBOVFCQ-UZLBHIALSA-N 393.466 2.576 30 50 GFEA C=CCn1nnnc1SCc1cccc(CSc2nnnn2CC=C)c1 1099827 AAEIPOWMHTXQGT-UHFFFAOYSA-N 386.510 2.616 30 50 GFEA N#Cc1ccc(C(=O)N2CCC(C3(NC(=O)[C@@H]4CCCC45CC5)CC3)CC2)[nH]1 2325794835 SVNGPQQDYDIGSM-KRWDZBQOSA-N 380.492 2.968 30 50 GFEA C#CCCC1(CCC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)O)N=N1 2325901242 ZERKRXANKCOZGY-MRXNPFEDSA-N 399.447 2.960 30 50 GFEA N#CC1(C(=O)N2CC[C@](c3nc(-c4ccccn4)no3)(C(F)(F)F)C2)CCC1 952894773 QRQUEKJSAFOGOY-KRWDZBQOSA-N 391.353 2.858 30 50 GFEA CCOc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 2970488 UPRJRIMOUHFTKA-UFFVCSGVSA-N 381.348 2.686 30 50 GFEA CC(C)(C)OC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 5641703 IUPOLTCFAQKXPD-DEDYPNTBSA-N 390.461 2.720 30 50 GFEA CCCc1noc(-c2cn(C3CCN(C(=O)c4cccc(C#N)c4)CC3)nn2)n1 169777392 UFBYEPWMAIGTBD-UHFFFAOYSA-N 391.435 2.630 30 50 GFEA C=CCc1cc(/C=C2\SC(=N)NC2=O)cc(OC)c1OCC(=O)OCC 1772715448 GKFVVSPODQYGEP-ZROIWOOFSA-N 376.434 2.504 30 50 GFEA CCCO[C@@H]1C[C@@H](C(=O)NCc2cc[nH]n2)CC[C@H]1Nc1nc(C)ccc1C#N 2356141608 IXMKFMXEGSHCON-KFKAGJAMSA-N 396.495 2.677 30 50 GFEA CC(C)c1nc(CN(C)C[C@@]2(O)CCCN(c3cc(C#N)ccn3)C2)cs1 1857726064 VLQGDBGOQCEGRE-FQEVSTJZSA-N 385.537 2.996 30 50 GFEA Cc1n[nH]c(NS(=O)(=O)c2cc(Cl)ccc2Br)c1C#N 225531170 HWIKVDNPTUQQBQ-UHFFFAOYSA-N 375.635 2.807 30 50 GFEA N#Cc1cccc(OCC(=O)N2CCC(n3c(O)nc4ccccc43)CC2)c1 913580849 XXCVSOCULHBQKX-UHFFFAOYSA-N 376.416 2.856 30 50 GFEA C#CCCC1(CCC(=O)NCCCN2CCN(C)C[C@@H]2c2ccccc2)N=N1 2325891992 VFWKRDQMPINBNT-HXUWFJFHSA-N 381.524 2.837 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N(C)Cc1cc(C)no1)C2 14533450 MUJYYWNZAVTRGB-KRWDZBQOSA-N 397.523 2.981 30 50 GFEA C=CCn1ccc(-c2cccc(-c3cncc(C(=O)N4CCN(C)CC4)n3)c2)n1 19811976 DCDUZPFVKQDNBZ-UHFFFAOYSA-N 388.475 2.581 30 50 GFEA C=CCc1cc(CN2C[C@@H]3CN(CCC)C[C@]3(CO)C2)cc(OC)c1OCC 1772811776 YWPDAZZHPRFXFW-NZQKXSOJSA-N 388.552 2.959 30 50 GFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1 6786047 WMKAWYYRYWRHAA-MRXNPFEDSA-N 386.360 2.803 30 50 GFEA CC(=O)ON(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(C)=O 71770950 SQTYGXYYCMTQRY-UHFFFAOYSA-N 388.807 2.836 30 50 GFEA CCN1Cc2nc(OC)c(CNc3nc4c(cc3C#N)CCCC4)cc2C1=O 71759842 PSDCGAQEGXMIBQ-UHFFFAOYSA-N 377.448 2.823 30 50 GFEA CN(C)c1ccc([C@@H](C#N)NCCN[C@H](C#N)c2ccc(N(C)C)cc2)cc1 19370471 YHGPKAWZMFDPLO-FGZHOGPDSA-N 376.508 2.827 30 50 GFEA C=CCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 629282 YEYXFBFXBDSERN-UHFFFAOYSA-N 394.859 2.705 30 50 GFEA CC(C)(Oc1ccc(C#N)cc1)C(=O)NS(=O)(=O)Cc1c(F)cccc1F 132933809 UKWDZDNYNNUXBC-UHFFFAOYSA-N 394.399 2.640 30 50 GFEA Cc1nc(N2CCOC[C@@H]2c2ncn(CC(F)(F)F)n2)c(Cl)cc1C#N 292779416 XGZPNOULWJRVPN-GFCCVEGCSA-N 386.765 2.647 30 50 GFEA C#CCCC1(CCNC(=O)[C@H](C)NC(=O)Cc2cccc3ccccc23)N=N1 2325891030 MFTBQCHUYBLRKS-INIZCTEOSA-N 376.460 2.969 30 50 GFEA C=CCNc1nc([C@]2(C)C[C@@]3(C[C@@H](COCC(C)C)OC3=O)C(=O)O2)cs1 4229249 RZFJFXKWEQFWGW-FASAQXTFSA-N 394.493 2.878 30 50 GFEA CN(C(=O)c1cnn2c1C[C@@H](C/N=C(/O)c1cccnc1)CC2)c1nccs1 328603632 GTUQMYMLMPQBHW-ZDUSSCGKSA-N 396.476 2.578 30 50 GFEA Cc1nc(-c2cccc(/C(O)=N/[C@H]3CCO[C@@H]3c3c(C)nn(C)c3C)c2)n[nH]1 330275820 MAOBUVHTYKDQFP-WMZOPIPTSA-N 380.452 2.965 30 50 GFEA Cc1cc(-c2c(C#N)c(N)nc3c2CN(C(=O)c2ccncc2)CC3)ccc1O 72127435 VCUQUSGKSWKKIU-UHFFFAOYSA-N 385.427 2.810 30 50 GFEA CN(C(=O)NCc1ccc(-c2ccccc2C#N)cc1)[C@H]1CCN2CCO[C@H]1C2 297408165 SAKOHHZGZCRTDK-VXKWHMMOSA-N 390.487 2.840 30 50 GFEA N#Cc1ccc(Cn2cc(NC(=O)NC[C@@H]3Cc4ccccc4CN3)cn2)cc1 2325859533 AFPLZMVGGHKPRF-FQEVSTJZSA-N 386.459 2.639 30 50 GFEA C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12[C@H](CCC(C)(C)[C@H]1[C@H](OCC)O[C@H]2O)OC3=O 140932602 BYOLCBRZEMRXHS-HFSCRCRLSA-N 390.476 2.587 30 50 GFEA biogenic C=CCN1C[C@@H](C(=O)N2CCCN(Cc3ccc(F)c(Cl)c3)CC2)CC1=O 1529161215 CMKSIVLQJBQFFP-INIZCTEOSA-N 393.890 2.548 30 50 GFEA COc1nccc(N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)c1C#N 91830472 VWMVCJBTTMMDGO-UHFFFAOYSA-N 391.475 2.766 30 50 GFEA C=CCn1cc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cn1 95372398 KGJKHDPWVMPHJL-WWPVKYPJSA-N 392.503 2.860 30 50 GFEA CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1OCC 245226797 LITUUQLAJMCTDO-BVBVUKCESA-N 380.444 2.871 30 50 GFEA N#Cc1ccccc1S(=O)(=O)N1CCCC[C@@H]1c1nnc([C@H]2CCCO2)o1 286312409 PQGOODCCISQONU-HUUCEWRRSA-N 388.449 2.709 30 50 GFEA Cc1cc(C)c(C#N)c(-c2cccc(C(=O)NC[C@@H]3COCCN(C)C3)c2)n1 426496692 NJSGEINDBLOOKN-KRWDZBQOSA-N 378.476 2.545 30 50 GFEA C=CCCC(=O)N1CC[C@@]2(CO[C@@H](CNC(=O)c3cn(C)c4ccccc34)C2)C1 1775997663 OQUJRLUNXPHQOQ-HXOBKFHXSA-N 395.503 2.882 30 50 GFEA N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 2880186 JZJCYCDGXQDQOG-HXUWFJFHSA-N 379.372 2.706 30 50 GFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCCO2 217684407 BMVNTLAQDOGYMJ-OAHLLOKOSA-N 394.379 2.996 30 50 GFEA biogenic C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34C=O)C1=CC[C@H]2C1=CC(=O)OC1 257348894 JTPOKVNLEAJBLN-HADJXZKHSA-N 386.488 2.703 30 50 GFEA CCn1c(Cn2ccnc2C)nnc1C1CCN(c2cc(C#N)ccn2)CC1 96131351 ACBNTFXCFVWJBT-UHFFFAOYSA-N 376.468 2.502 30 50 GFEA CCCCCCCCCn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C 100699009 NLAMNJDMCWVVGA-UHFFFAOYSA-N 386.500 2.976 30 50 GFEA CCS(=O)(=O)c1ccc2c(c1)NC(=CC(=O)c1sc(C)nc1C)C(=O)O2 2083176121 RVDGQRBSNYMEHG-UHFFFAOYSA-N 392.458 2.651 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC 6238983 QRUCQDJDFMNIMB-LJQANCHMSA-N 397.427 2.929 30 50 GFEA C=C(C)Cn1c(SCc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 629005 JGHKSXSGBMWODC-UHFFFAOYSA-N 390.896 2.956 30 50 GFEA N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1cccnc1 4682068 GSNIOOJEJXLUAP-UHFFFAOYSA-N 384.617 2.740 30 50 GFEA CON=C1CN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 1875302557 WEDURSAXMVCEBJ-UHFFFAOYSA-N 390.793 2.815 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c(C)c1 18142367 FQLOTYDAKXOXLS-LJQANCHMSA-N 395.459 2.539 30 50 GFEA N#Cc1cccc(C(=O)N2CCC(n3cc(-c4nc(C5CC5)no4)nn3)CC2)c1 169777431 BVAYJDZGHNIAIK-UHFFFAOYSA-N 389.419 2.554 30 50 GFEA N#Cc1cc(CS(=O)(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)cs1 826808117 MWIYVFSEDDMSFN-BLLLJJGKSA-N 384.429 2.536 30 50 GFEA CNC(=O)c1ccc(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)cn1 1777699137 FQROPANAPLBSRH-UHFFFAOYSA-N 389.264 2.956 30 50 GFEA C#Cc1ccc(C(=O)Nc2ccn([C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)nc1 791085621 HTSWNHLIVDVFKI-OAHLLOKOSA-N 381.436 2.694 30 50 GFEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cn(Cc2c(F)cccc2F)nn1 12057016 HITLZRDSRGEQRA-CYBMUJFWSA-N 376.407 2.606 30 50 GFEA CCn1c(=O)n(CC)c2cc(NC(=O)CSc3ncccc3C#N)ccc21 15019412 FMDPNUPDIIABAJ-UHFFFAOYSA-N 381.461 2.840 30 50 GFEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(OC)cc2)c(OC)c1 2521722 KXVWTJJEBOGYDF-CIAFOILYSA-N 387.461 2.741 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 4689576 OXABRYHXDAWPGS-HXUWFJFHSA-N 390.439 2.716 30 50 GFEA CCCCCCCCCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 3209323 UPHFPDRCNUAEFX-UHFFFAOYSA-N 396.513 2.741 30 50 GFEA C=CCn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(C)c(C)n23)n(C)c1=O 4250790 WUCQMGCBYGWFCJ-UHFFFAOYSA-N 377.448 2.504 30 50 GFEA Cc1nc(C2=C(N)N(C3CCN(Cc4ccccc4)CC3)CC2=O)sc1C 13691585 BMINPPJXJRFCLP-UHFFFAOYSA-N 382.533 2.937 30 50 GFEA CC(C)(C)[C@H]1CCc2nc(N)c(C#N)c(-c3cnc(NCC(=O)O)nc3)c2C1 71755059 CJKJHQYZMZDSJC-LBPRGKRZSA-N 380.452 2.640 30 50 GFEA CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C 822336 UOOAYUZRTWIPBL-FJSJCOPRSA-N 380.452 2.581 30 50 GFEA CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccccc12 4026675 QGYMPLRNOBBIOO-QFIPXVFZSA-N 396.443 2.672 30 50 GFEA biogenic Cc1ccc(C2=[N+]([O-])[C@@]3(CCCCC/C3=N\N=C(\N)S)N(O)C2(C)C)o1 8579539 IGPKJMOXRGXDKB-AMRJIULGSA-N 379.486 2.632 30 50 GFEA CCc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(OC)cc2)cc1 32575585 ANEAYOSALLCSCP-BKUYFWCQSA-N 384.461 2.960 30 50 GFEA C=CCOc1c(Cl)cc(CNCCn2c(C)cc(C)nc2=O)cc1OC 65507614 UNOOMXYKWGXDQT-UHFFFAOYSA-N 377.872 2.877 30 50 GFEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1)[C@@H]1C[C@@H]31 239235557 WENBHONYSBZUPR-YRWVIOBZSA-N 387.233 2.542 30 50 GFEA CC/N=C(/O)N1CCC(N(CC(=O)O)Cc2cccc(C(F)(F)F)c2)CC1 328604156 IQSIINUXINWBAP-UHFFFAOYSA-N 387.402 2.990 30 50 GFEA C=CCN1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)C(=O)[C@@H]1Cc1ccccc1 771832724 CXIRZUHLKKLWBB-SFHVURJKSA-N 399.472 2.624 30 50 GFEA COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1 4576388 BKQOPOZQZBZWGQ-LJQANCHMSA-N 397.383 2.648 30 50 GFEA Cc1ccc([C@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 67320958 LXTSFNMUXWFSTM-HZPDHXFCSA-N 377.448 2.538 30 50 GFEA CC(C)c1noc(-c2cn(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn2)n1 169777500 MKJSOOOFABPBGT-UHFFFAOYSA-N 391.435 2.800 30 50 GFEA COC(=O)c1cnc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(C)c2C)c(Cl)c1 328595096 KUKVWYIGMLSLCQ-FZMZJTMJSA-N 378.816 2.929 30 50 GFEA C[C@H](CCC(=O)N1CCCN(C(=O)c2ccccc2C#N)CC1)N1CCCCC1 1704332563 SLQOBKJSQRMTJY-LJQANCHMSA-N 396.535 2.887 30 50 GFEA Cc1ccccc1CN1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO 23358885 ICCAGKUWRSEODX-VWLOTQADSA-N 392.543 2.798 30 50 GFEA CC(=O)N1CCC(/N=C(/O)N2CC[C@@]3(CCCN(Cc4ccccc4)C3)C2)CC1 329972259 YABMTASQSZVUCL-HSZRJFAPSA-N 398.551 2.899 30 50 GFEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NC1Cc3ccccc3C1)C2 14747015 ASJSRYSVIKXKPR-IBGZPJMESA-N 390.531 2.919 30 50 GFEA CCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)cc1OC 2088454 FWVLCXMFTSMLEF-CPNJWEJPSA-N 378.450 2.805 30 50 GFEA COc1cc(OC)c(OC)cc1/C=N/c1cnn(C)c1C(=O)NCc1ccco1 2798241 XQWPGGRWQBEZQI-UFFVCSGVSA-N 398.419 2.720 30 50 GFEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccn1 13570954 VKSWPPVVKGCPDD-GOSISDBHSA-N 383.448 2.903 30 50 GFEA CCCC(=O)N1CCC[C@H](C(=O)N2C[C@H](/N=C(/C)O)CC[C@@H]2C(F)(F)F)C1 328596343 IIAYZMKQQDHLFS-RRFJBIMHSA-N 391.434 2.923 30 50 GFEA CCOc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(F)cc2)cc1 17079262 LQFCLCPEPPNDOV-MTJSOVHGSA-N 388.424 2.927 30 50 GFEA CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C#N 19805318 GLCIGKOSFNHOCQ-UHFFFAOYSA-N 398.419 2.828 30 50 GFEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(Cl)c1O 253369961 KNXNPAMPTIIXOG-XYWXULQOSA-N 386.835 2.831 30 50 GFEA Cc1c(B2OC(C)(C)C(C)(C)O2)ccc(OCCN2CCN(C)CC2)c1Cl 642814819 HMIDDRQTTOXSEY-UHFFFAOYSA-N 394.752 2.574 30 50 GFEA O=C1N/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)S[C@@H]1Cc1ccccc1[N+](=O)[O-] 1776044 KJKDCEGSGMEFMH-BFERYNQYSA-N 399.388 2.667 30 50 GFEA C=CCc1cc(CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cc(OCC)c1OC 1857669840 JIPIOWQRRFHAHK-LAUBAEHRSA-N 375.465 2.746 30 50 GFEA CCOC(=O)c1ccc(/N=C(N)/C(N)=N/c2ccc(C(=O)OCC)cc2)cc1 4100068 VHKLBEDLAIBDOP-UHFFFAOYSA-N 382.420 2.718 30 50 GFEA COc1ccccc1N1CCN(/N=C/c2cc(OC)c(OC)c(OC)c2)CC1 1193750 SLAKSMJWYKBNOQ-PXLXIMEGSA-N 385.464 2.877 30 50 GFEA Oc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1cccnc1 1307767 CPXNIVXCOYQNGT-CAOOACKPSA-N 376.239 2.979 30 50 GFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1 35877244 OCLCMGPKNRRGGC-VMDBXTETSA-N 389.473 2.924 30 50 GFEA C[C@@H]1CC(O)=N[C@H](C(=O)N2CC[C@@](C)(C/N=C(/O)[C@@H]3C[C@H](C)CC(O)=N3)C2)C1 329099499 ZEEYYVUHXIIYEL-SLARRSDRSA-N 392.500 2.692 30 50 GFEA COC1=CC(=O)C[C@@H](C)[C@@]12Oc1c(Cl)c(OC)c([N+](=O)[O-])c(OC)c1C2=O 71769617 ZWTQIDRBERUTBW-IWEMQMMOSA-N 397.767 2.719 30 50 GFEA C[C@@H](CN1CCc2ccccc2C1)NC1CCN(c2cc(C#N)ccn2)CC1 95501760 KLSWRONYGOVNII-SFHVURJKSA-N 375.520 2.958 30 50 GFEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2ccccc21 1162521 NWWWWMZCQZQQIK-FQEVSTJZSA-N 382.372 2.597 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3)[C@H](CCO)C2)s1 36385679 AYNGNJFNQIPUBU-HXUWFJFHSA-N 398.572 2.939 30 50 GFEA CN(C)[C@@H](C(=O)N1CCN(Cc2ccccc2C#N)CC1)c1ccc(F)cc1 95386434 ZFPMTXMLHQBEES-OAQYLSRUSA-N 380.467 2.644 30 50 GFEA N#Cc1ccc(N2CCC[C@@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)nc1 1857668888 ZNBLNCYEGRATRP-JOCHJYFZSA-N 384.443 2.995 30 50 GFEA CCc1noc(-c2ccc(C)c(N=C(O)N3CC[C@@H]4OCCN(C)[C@H]4C3)c2)n1 329030067 PIVXGAWAYCBFGR-IRXDYDNUSA-N 385.468 2.558 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC(N2CCC[C@@H](O)C2)CC1 72162709 VCOPORAPDDMMRQ-LJQANCHMSA-N 382.504 2.641 30 50 GFEA CC(C)N1C(=O)CO[C@H](C(=O)NCc2ccc(C#N)cc2)[C@H]1c1ccccc1 2356149145 MGKLJIQPXKZDGH-RTWAWAEBSA-N 377.444 2.552 30 50 GFEA CCN(CC(C)C)C(=O)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2 328608156 YHRMFARRDCFFGW-MRXNPFEDSA-N 383.496 2.963 30 50 GFEA CC(=O)NC(C)(C)/C(N)=N/OCc1cc(Br)cc2cccnc12 124170256 AROXOKCCWMFXPI-UHFFFAOYSA-N 379.258 2.701 30 50 GFEA N#Cc1ccnc(N2CCC(c3nnc(CN4CCCC4)n3C3CC3)CC2)c1 96141408 RSGJRAJUXONUGF-UHFFFAOYSA-N 377.496 2.859 30 50 GFEA N#Cc1ccc(N2CCC(C(=O)N[C@H]3CCC[C@@H](OC(F)F)C3)CC2)nc1 1875265815 KVUHHWLQZWZVMJ-JKSUJKDBSA-N 378.423 2.836 30 50 GFEA C=CCNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 888103862 FXFZAMGHQXQIAC-UHFFFAOYSA-N 384.439 2.877 30 50 GFEA O=C(C[n+]1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc([N+](=O)[O-])c1 3168309 LPSCVQILOPVZAB-UHFFFAOYSA-N 378.412 2.750 30 50 GFEA COc1ccccc1N1CCN([C@@H]2CCCN(c3ncccc3C#N)C2)CC1 72157196 WJIHBSRTWYLCRM-LJQANCHMSA-N 377.492 2.753 30 50 GFEA C#Cc1cccc(NC(=O)CN/C(=N\C)NC[C@H](C)c2ccc(F)c(F)c2)c1 170651850 VZSHTLNGOXPRSL-AWEZNQCLSA-N 384.430 2.853 30 50 GFEA O=C(NS(=O)(=O)Cc1cccnc1)c1ccc(C#Cc2ccccc2)cc1 766906943 QZAFGFCGTDDJKL-UHFFFAOYSA-N 376.437 2.741 30 50 GFEA O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)C1 1191542 BTBLEUUDQXPKEJ-AGZSBTIMSA-N 397.909 2.585 30 50 GFEA C[C@@H](/N=C(/O)c1coc(C2CCOCC2)n1)C1(N2CCOCC2)CCCC1 328676855 LQMILGLLOKSBOD-OAHLLOKOSA-N 377.485 2.907 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCC(c3nnc(CN4CCCC4)n3C)CC2)n1 77385792 NLQILHFDCGOLNK-UHFFFAOYSA-N 379.512 2.678 30 50 GFEA N#Cc1cc(N2CCC(C(=O)N3N=CC[C@@H]3c3cc(F)cc(F)c3)CC2)ncn1 1772820535 SJVGFKBLUYAEOK-GOSISDBHSA-N 396.401 2.802 30 50 GFEA C=CCOCC(=O)N1C[C@H]2CC[C@H]1CN2C(=O)c1sc(C(C)C)nc1C 1775992631 UDSHRRBWVFALRC-LSDHHAIUSA-N 377.510 2.593 30 50 GFEA Cn1c(O)nnc1[C@H]1[C@@H](C2CC2)CCN1c1ncc(Br)cc1C#N 1857531350 MCQJTGOJTVAZPP-CHWSQXEVSA-N 389.257 2.527 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC 4906490 MJDFCHZIOVUTKN-LJQANCHMSA-N 397.427 2.929 30 50 GFEA CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1OCC 253390231 LITUUQLAJMCTDO-PJWGPZPESA-N 380.444 2.871 30 50 GFEA C=CCn1c(SCc2ccc(C(=O)NCCO)cc2)nc2ccccc2c1=O 1895717 UBLHJKOWWQWJFC-UHFFFAOYSA-N 395.484 2.597 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 6786215 DSFWTCMODNXPRT-GOSISDBHSA-N 383.400 2.626 30 50 GFEA biogenic COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C#N)cc3)CC2)cc1 15578549 STHKAQLCPOAUMY-UHFFFAOYSA-N 399.472 2.606 30 50 GFEA COC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)OC(C)(C)C 217047317 HIKAJPNNJNIJFO-UHFFFAOYSA-N 378.234 2.514 30 50 GFEA C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34C=O)C1=CC[C@@H]2C1=CC(=O)OC1 257348896 JTPOKVNLEAJBLN-MBGWJJSMSA-N 386.488 2.703 30 50 GFEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@H](Cc2nc3ccccc3[nH]2)C1 77424011 YDEGUBLOLRQKPA-CQSZACIVSA-N 375.432 2.939 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2CN(Cc3ccccc3)C[C@@]23CCOC3)N=N1 2325891343 AWBIEBYMIYANRG-PZJWPPBQSA-N 380.492 2.607 30 50 GFEA CC(C)CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO 20542168 IREYIGBGHXNKIL-SFHVURJKSA-N 378.582 2.785 30 50 GFEA O=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCC[C@@H](Cn2ccnn2)C1 121046196 XRBCZLPWPCEDHM-MRXNPFEDSA-N 391.397 2.770 30 50 GFEA N#Cc1ccc(CN2CCC3(CC2)c2[nH]cnc2CCN3C(=O)C2CCC2)cc1 91656025 NHNCEAJUAQAPKS-UHFFFAOYSA-N 389.503 2.957 30 50 GFEA C=CCN1C(=O)N(c2cccc3c2N(C)C(=O)CO3)C(=O)[C@@H]1Cc1ccccc1 1875327092 QOJKKDUBKIXVGR-KRWDZBQOSA-N 391.427 2.608 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1 19882791 OLIKXOFGXTVKCJ-KRWDZBQOSA-N 385.851 2.875 30 50 GFEA CC(C)N(CCCNC(=O)c1nc[nH]c2nccc1-2)C(=O)C[C@H]1CC[C@H](C#N)C1 1875352687 ACKTUWLPPJBDDM-HOTGVXAUSA-N 396.495 2.596 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 19788242 LQVAYIMSIZSHKH-SFHVURJKSA-N 395.415 2.735 30 50 GFEA COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1 3293043 VIHAFRSERJOEDD-UHFFFAOYSA-N 378.388 2.777 30 50 GFEA COc1ccc(C(=O)C[n+]2ccc(-c3cc(OC)c(OC)c(OC)c3)nc2)cc1 6127716 URJATDIFIMNAKS-UHFFFAOYSA-N 395.435 2.953 30 50 GFEA C[C@@H]1CCCN(C(=O)c2cnn3c2C[C@@H](C/N=C(/O)c2cccnc2)CC3)C1 328603456 GBCDVSYCXRLUTK-CVEARBPZSA-N 381.480 2.717 30 50 GFEA C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO 4212854 VWVSBHGCDBMOOT-IIEHVVJPSA-N 376.468 2.781 30 50 GFEA biogenic,fda C=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN2CCCCC2)cc1 11998558 TVFLOQAQDOKMFD-NRFANRHFSA-N 388.552 2.885 30 50 GFEA NC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1 2531075 WAUOEFROVUFDMF-GIJQJNRQSA-N 378.251 2.835 30 50 GFEA C#CCCC1(CCNC(=O)c2c(F)ccc(S(=O)(=O)CC3CC3)c2F)N=N1 2325891338 APSPODPDHQQVJA-UHFFFAOYSA-N 395.431 2.844 30 50 GFEA N#Cc1ccc(C(=O)N2CCCN(C(=O)C[C@H]3CCc4ccccc43)CC2)cn1 1704316134 WSIMSPDFVOZKSF-GOSISDBHSA-N 388.471 2.748 30 50 GFEA N#Cc1ccsc1N1CC[C@@H](Sc2nnc(N3CCCC3)s2)C1=O 176938875 PLPXMDUBHNGDAL-LLVKDONJSA-N 377.520 2.969 30 50 GFEA COc1ccc(CN2CCC(C#N)CC2)cc1OC[C@H](O)CN(C)C(C)C 95526563 GGIGQGAZCNWDGC-LJQANCHMSA-N 375.513 2.511 30 50 GFEA COCCN1C[C@@H]2CC[C@H]1CN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 1565529028 HXZCIOZROXPCFE-HKUYNNGSSA-N 382.504 2.762 30 50 GFEA CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c(F)c(F)c2F)OC1(C)C 169806923 GUZIQVMHGOZWTN-UHFFFAOYSA-N 384.012 2.702 30 50 GFEA in-vitro C=CCC1(CC=C)CCCN1Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1 11819332 ULQJSDAQPBVZHL-GOSISDBHSA-N 393.553 2.952 30 50 GFEA N#Cc1c(N)nc2sc(C(N)=O)c(N)c2c1-c1ccc(Br)cc1 19337694 CLAHOAYDTIRDIV-UHFFFAOYSA-N 388.250 2.861 30 50 GFEA Cc1ccc([C@]23C[C@@H]2CN(C[C@H](O)COc2ccc(OCC#N)cc2)C3)cc1 2325805968 JEIIAQQZIAFLOQ-ZRCGQRJVSA-N 378.472 2.911 30 50 GFEA C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccccc1Cl 2865527 ANSBQKMWHOAAAH-UHFFFAOYSA-N 394.884 2.556 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 2981110 ZBQYLZSTAFMTGV-IBGZPJMESA-N 387.432 2.558 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCCSC)C2 14542707 LHXADPBXSYEHKJ-MRXNPFEDSA-N 376.570 2.895 30 50 GFEA O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 19794387 QJNAJPMPXOWBGF-KRWDZBQOSA-N 396.355 2.648 30 50 GFEA N#Cc1ccc(Cn2cnc(NS(=O)(=O)c3cccc4cccnc34)n2)cc1 177076612 JZLAOVLXCCNNOS-UHFFFAOYSA-N 390.428 2.547 30 50 GFEA N#Cc1cc(-c2ccc(C(=O)N3CC[C@@]4(O)CCNC[C@H]4C3)cc2)ccc1F 426497126 GPCPSGIUAMYHCI-UGKGYDQZSA-N 379.435 2.551 30 50 GFEA N#Cc1cc(F)cc(C(=O)N2CCC(CNC(=O)CCc3ccncc3)CC2)c1 952979887 BCCBZEDJHAHYQV-UHFFFAOYSA-N 394.450 2.694 30 50 GFEA CCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C#N)c[nH]1 1857680261 FNRMGNHAFFWWJF-LRXVAGHRSA-N 376.460 2.628 30 50 GFEA C=CCNC(=O)N1CC[C@@]2(CCCN(Cc3cc(OC)ccc3F)C2=O)C1 12385752 RCUSILDOALFMDB-FQEVSTJZSA-N 375.444 2.544 30 50 GFEA COc1ccc(S(=O)(=O)N/N=C\c2c(O)ccc3ccccc23)c(OC)c1 17078812 UWDCMTAOUIVDJT-NDENLUEZSA-N 386.429 2.875 30 50 GFEA C=CCc1cc(CNC(=O)c2ccc(CC(=O)NC)cc2)cc(OC)c1OC 1875306748 NZGZIFJCOUZXDP-UHFFFAOYSA-N 382.460 2.651 30 50 GFEA C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)N=N1 2325887519 ZFHVYLPROOIDNT-ZDUSSCGKSA-N 388.855 2.783 30 50 GFEA C#CCCC1(CCC(=O)N(C)Cc2ccc(CN3CCN(C)CC3)cc2)N=N1 2325893509 XNSMHLIMTGIEBI-UHFFFAOYSA-N 381.524 2.748 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OC)c1 2894183 QFGDGEISRSGLPX-IBGZPJMESA-N 387.432 2.558 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)n1 92021487 LJIXMRZYJZRSKM-GOSISDBHSA-N 382.508 2.958 30 50 GFEA COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1nc(C)cc(C)c1C#N)C2 95369743 NMTMZJMHXMJNLK-VIZSFHNOSA-N 398.551 2.914 30 50 GFEA Cc1nc(CN2CCN(C(=O)C3CCC(/N=C(/O)C4CC4)CC3)CC2)oc1C 329989704 IGSPEOBAZMTRTF-UHFFFAOYSA-N 388.512 2.861 30 50 GFEA CCc1[nH]nc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)c1Br 447525665 AQYBBWBIDCIBNQ-UHFFFAOYSA-N 375.226 2.510 30 50 GFEA C=CCN1CC[C@@H](CNC(=O)c2cccc(-c3cc(C(=O)OC)n(C)c3)c2)C1 534631865 DPSJXHOIBQCQTQ-INIZCTEOSA-N 381.476 2.716 30 50 GFEA COc1cccc2c1c(S(=O)(=O)N1CC(C#N)C1)cn2C(=O)OC(C)(C)C 1875339350 GKEBPKFUDKRPDH-UHFFFAOYSA-N 391.449 2.577 30 50 GFEA C#CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C 4689155 BITHABUTZRAUGT-LJQANCHMSA-N 398.415 2.911 30 50 GFEA in-vitro CN(C)c1nc(-c2ccncc2)nc2c1CCN(C(=O)c1ccccc1C#N)C2 71422406 MRGKFZOBFZLCBE-UHFFFAOYSA-N 384.443 2.675 30 50 GFEA N#Cc1ccc(N2CCC(C(=O)N[C@H]3CCC[C@H](OC(F)F)C3)CC2)nc1 1875265813 KVUHHWLQZWZVMJ-HOTGVXAUSA-N 378.423 2.836 30 50 GFEA COC1=CC([N+](=O)[O-])=CC(=CC=C2N(CCO)c3ccccc3C2(C)C)C1=O 1857525968 PHEFRWLXJCZFDC-UHFFFAOYSA-N 382.416 2.860 30 50 GFEA N#Cc1ccc(N2CCC[C@@]3(CCC(=O)N(CCc4ccccn4)C3)C2)nc1 77285714 BKYQYAAZJDPDFO-JOCHJYFZSA-N 375.476 2.800 30 50 GFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Br)cc2)cc1[N+](=O)[O-] 5006452 VVCPEZHZRRXXKZ-CXUHLZMHSA-N 398.238 2.978 30 50 GFEA CC#CC(=O)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12314302 POTBHZRKAYHNEC-HSZRJFAPSA-N 380.532 2.897 30 50 GFEA COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 4755639 DBISSRZWYPTFQT-KKJJZKEWSA-N 396.472 2.954 30 50 GFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCCC1=CCCCC1)C2 14741393 SZZXNHNLNIWUNJ-LJQANCHMSA-N 398.551 2.879 30 50 GFEA CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(C)o3)NC2=O)c1 5647687 LGYVNGDIGHOYKX-OVEPSTSESA-N 398.444 2.741 30 50 GFEA O=C(CSc1n[nH]c(N/N=C/c2ccco2)n1)Nc1cc(F)ccc1F 6334014 ZNZLQVKDRAOHPA-CNHKJKLMSA-N 378.364 2.853 30 50 GFEA COc1ccc(-c2cc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)[nH]n2)cc1 169753225 YXFGAPZJRAHBEZ-UHFFFAOYSA-N 387.443 2.919 30 50 GFEA CC(C)(C)c1ncc(/C=C/C(=O)NS(=O)(=O)c2ccc(C#N)cc2)s1 170645546 FIUDOQBTBSIPLZ-RMKNXTFCSA-N 375.475 2.831 30 50 GFEA O=C(c1cccc2cc[nH]c12)N1CCCN(Cc2cc(C#CCO)cs2)CC1 1529126640 KXMFJLDRBHZPGQ-UHFFFAOYSA-N 393.512 2.921 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)Cc2ccc(CO)cc2)C1 1857718063 MDOAHQBIPQNJFZ-HXUWFJFHSA-N 394.471 2.919 30 50 GFEA O=C(/C=N/O)NCCCNCCCN(Cc1ccccc1)Cc1ccccc1 16667555 SYEBNXGRANIYHG-KOEQRZSOSA-N 382.508 2.635 30 50 GFEA CN[C@H]1CCCN(c2c(F)cc3c(c2OC)[C@@H](C2CC2)C=C(C(=O)O)C3=O)C1 216142056 OUNHCDCIRUTXPN-QWHCGFSZSA-N 388.439 2.723 30 50 GFEA N#CC1CN(c2nc(C3CC3)nc3c2CC[C@@]32CCCN(Cc3ncc[nH]3)C2)C1 1875249929 KESKPOWKQILPRP-JOCHJYFZSA-N 389.507 2.517 30 50 GFEA Cc1nn(C)c(N2CCN(C(=O)NC[C@@H]3CCCC[C@@H]3C3CC3)CC2)c1C#N 1875265882 XOBARPMTUXCYCQ-ZWKOTPCHSA-N 384.528 2.648 30 50 GFEA C#CCCC1(CCNC(=O)Cc2c(C)nn(-c3nc(C)cc(C)n3)c2C)N=N1 2325887271 ZZTYZTCILOQXPM-UHFFFAOYSA-N 379.468 2.520 30 50 GFEA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 1996112 NGBKFLTYGSREKK-PMACEKPBSA-N 382.460 2.864 30 50 GFEA aggregator,in-vivo COc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1 4672905 BPKUAHDJSGJWPE-MRXNPFEDSA-N 385.445 2.952 30 50 GFEA C=CCN1CC[C@]2(CCC1=O)CN(Cc1ccc(OC)cc1F)CCN2C 107421881 OWAFMIZIAUAUQA-OAQYLSRUSA-N 375.488 2.519 30 50 GFEA Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N 116024237 VGUSQKZDZHAAEE-UHFFFAOYSA-N 385.427 2.758 30 50 GFEA in-vitro Cc1[nH]c2c(C#N)cnn2c(=O)c1CCOC(=O)c1ccc(Cl)cc1Cl 4025158 NXVSLIFZYBCDMM-UHFFFAOYSA-N 391.214 2.909 30 50 GFEA N#Cc1ccc(CN2CCC(N3CCC[C@@H](C(=O)N4CCCC4)C3)CC2)cc1 71415628 QBMCAAVQXDNPDM-OAQYLSRUSA-N 380.536 2.857 30 50 GFEA CC1(C)OB(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)OC1(C)C 405169174 QYHBLKHPJMAUNA-UHFFFAOYSA-N 377.246 2.926 30 50 GFEA Cc1cccc(C#CCN2CCC(c3nccc(N4CCOCC4)n3)CC2)c1 2325805171 VTNSRWWMCFWOLO-UHFFFAOYSA-N 376.504 2.853 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)N=N1 2325887518 ZFHVYLPROOIDNT-CYBMUJFWSA-N 388.855 2.783 30 50 GFEA C#CCCC1(CCC(=O)N[C@@](C)(C(N)=O)c2cccc(C(F)(F)F)c2)N=N1 2325892361 KWSYAMVXRCPJFM-MRXNPFEDSA-N 380.370 2.878 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(-n3ncc(C(N)=O)c3CC)cc2)N=N1 2325894700 IYFPFFRATYWMBT-UHFFFAOYSA-N 378.436 2.828 30 50 GFEA CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)C1CC1)C(F)(F)F 2869077 ZJKRZRZFTFJMMV-GOSISDBHSA-N 380.366 2.719 30 50 GFEA N#Cc1ccccc1CN1CCC[C@@]2(CCC(=O)N(CCc3c[nH]cn3)C2)C1 82146501 GWSSHLGDLAIIAH-JOCHJYFZSA-N 377.492 2.729 30 50 GFEA Cc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3cc(C#N)cn3C)C2)o1 95507416 BIHOCFJIMBVIIZ-INIZCTEOSA-N 382.464 2.747 30 50 GFEA N#Cc1cc(N2C[C@@H]3[C@@H](C2)C3(F)F)cc(N2C[C@@H]3[C@H](C2)C3(F)F)c1[N+](=O)[O-] 845752007 DTUICZJVKBXZPG-LPWJVIDDSA-N 382.317 2.869 30 50 GFEA CC1(C)OB([C@@]23CCN(C(=O)c4cncc(N5CCCC5)n4)C[C@@H]2C3)OC1(C)C 1776003267 YUKUUMBJWOIKCT-YCRPNKLZSA-N 398.316 2.775 30 50 GFEA C#CCCC1(CCC(=O)N2CCC[C@@H]2C(=O)N2CCc3ccc(O)cc3C2)N=N1 2325900233 QCPRSFGHIGUGMX-LJQANCHMSA-N 394.475 2.624 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(Cl)c(C)c2)cc1OC 4725394 VSTWPKGTYWBRBI-UHFFFAOYSA-N 378.812 2.908 30 50 GFEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCSCC3)nc2c1=O 72410454 QMNDEZSFBRERBP-UHFFFAOYSA-N 398.488 2.748 30 50 GFEA CN(C)c1nc(-c2ccncc2)nc2c1CCN(C(=O)c1cccc(C#N)c1)C2 72147514 XRMZECWOJSOIBX-UHFFFAOYSA-N 384.443 2.675 30 50 GFEA CC1CCN(CC(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)CC1 230555837 TYRGZHCUZZIXNL-UHFFFAOYSA-N 376.281 2.795 30 50 GFEA C=CCOc1c(CC=C)cc(CNCc2nncn2CCOC)cc1OCC 952990786 IJBDDQZVDKGXRM-UHFFFAOYSA-N 386.496 2.906 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCC(C)(C)CO)C2 14741645 ZCELRIWDDCAQHF-QGZVFWFLSA-N 388.556 2.551 30 50 GFEA CCC#CCN1C[C@@H]2CN(C(=O)c3cn[nH]c3)C[C@@]2(CCc2ccccc2)C1 1772817317 CCBCLMZHIAPJEK-FYYLOGMGSA-N 376.504 2.830 30 50 GFEA CCOC(=O)c1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(O)cc3)NC2=O)cc1 4754434 QWNYIBQTPYKQDJ-RHLNUJDMSA-N 397.456 2.733 30 50 GFEA CCOc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccccc12 5565088 ZHPNCCYYCRZMNU-UHFFFAOYSA-N 395.440 2.873 30 50 GFEA Cc1cccc(-n2c(N)cc(=O)nc2SC/C(O)=N/c2nnc(C)s2)c1 2795227 LGYUGHVAEOQUOM-UHFFFAOYSA-N 388.478 2.663 30 50 GFEA O=S(=O)(/N=C(\O)c1cccc(I)c1)c1ccccc1 1130891 ZQNMQQSNBHIFIH-UHFFFAOYSA-N 387.198 2.985 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccn3ncnc3c2)C1 1857722377 UIVPTXROUCNBQR-INIZCTEOSA-N 391.431 2.541 30 50 GFEA CCc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)c(Br)c1 4178320 SOXXYOFWYXHEKP-UHFFFAOYSA-N 378.226 2.649 30 50 GFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 12035955 MZVFTOIVRMRLBG-JOCHJYFZSA-N 399.491 2.904 30 50 GFEA COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)c(OC)c1OC 18266871 YUBGIYOIHRHYCT-INIZCTEOSA-N 384.436 2.962 30 50 GFEA N#Cc1ccc(C(=O)NCc2cc3n(n2)CCCN(C2CCCCC2)C3)cn1 91691726 ATRCQVDNBMUTCQ-UHFFFAOYSA-N 378.480 2.618 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCN(Cc3cccnc3)CC2)cc1 1506416551 HCIJDWDLXLPKEP-UHFFFAOYSA-N 377.488 2.552 30 50 GFEA CN1C(=O)C[C@H](C(=O)Nc2nc3c(C#N)cccc3n2C)[C@@H]1c1ccc(F)cc1 2325729507 SWCNRLVNEWJOHZ-KXBFYZLASA-N 391.406 2.742 30 50 GFEA COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1)OC 5799975 GLJNYLYHOXVKEY-SFHVURJKSA-N 383.400 2.589 30 50 GFEA COc1ccc(/C=C/C(=O)c2cc(C)nn2C)cc1Cn1cc([N+](=O)[O-])cn1 6527839 ILPGDCHJORLMQX-GQCTYLIASA-N 381.392 2.786 30 50 GFEA CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OCC 253390235 LITUUQLAJMCTDO-XUSASGSUSA-N 380.444 2.871 30 50 GFEA CN(C)CCN(C[C@H]1CCCO1)C(=O)c1cccc(-c2cccnc2C#N)c1 299769690 PIMNEDWLUKRRSY-LJQANCHMSA-N 378.476 2.803 30 50 GFEA COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(C)CC3)cc1OC 19597390 ZTLUZBOYJTYCMO-UHFFFAOYSA-N 398.488 2.689 30 50 GFEA N#Cc1cc(N2CCC([C@H](O)c3ncc[nH]3)CC2)nc2ccc([N+](=O)[O-])cc12 170606526 HNOZTPYWOYNRLR-SFHVURJKSA-N 378.392 2.688 30 50 GFEA N#CC1(CS(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cn2)CCCCC1 760388117 LXRGVXPMRLMIIJ-UHFFFAOYSA-N 375.372 2.634 30 50 GFEA N#CC1CN(c2nc(C3CC3)nc3c2CC[C@]32CCCN(Cc3ncc[nH]3)C2)C1 1875249930 KESKPOWKQILPRP-QFIPXVFZSA-N 389.507 2.517 30 50 GFEA CCn1c(O)nnc1[C@@H]1[C@@H](C2CC2)CCN1C(=O)Cc1ccccc1CC#N 1875400933 DCHVXDRVTKEWCR-MJGOQNOKSA-N 379.464 2.612 30 50 GFEA Cc1ccc2nc(N=C3NCN(Cc4ccc5c(c4)OCO5)CN3)nc(C)c2c1 19324176 SHOOCONSJDKCII-UHFFFAOYSA-N 390.447 2.573 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@H]1CCCN(C(O)=Nc2cccc(C)n2)CC1 328638594 PFVUBRFWMBPEAD-SFHVURJKSA-N 382.468 2.629 30 50 GFEA CC(C)(C)OC(=O)N1CCC([C@@H](C#N)CS(=O)(=O)N2C[C@H]3CC[C@H]2C3)CC1 1875298740 LYJBKZSGSGDGDI-XIRDDKMYSA-N 397.541 2.587 30 50 GFEA COc1ccc(-c2nnc(-c3ccccc3S(=O)(=O)/N=C\N(C)C)o2)cc1 106323747 WDLUYDITDNGTGU-UNOMPAQXSA-N 386.433 2.691 30 50 GFEA CCN1CCC[C@@H](CN(C)C/C(O)=N/CC(F)(F)F)[C@@H]1c1cnn(C)c1 328625828 DNKMQPIXUHUTDX-XJKSGUPXSA-N 375.439 2.644 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1 19770654 BIEUQUIBKMKDGQ-NRFANRHFSA-N 398.572 2.939 30 50 GFEA COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C\c2ccc(C)o2)NC1=O 2955978 DGABPRXXXIVIGC-GDXCHIGESA-N 386.433 2.547 30 50 GFEA C=CCNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 2994576 TVPYJZGSQQXBPG-UHFFFAOYSA-N 396.871 2.972 30 50 GFEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)cc1 4427330 ISZHKDRDJHKLQK-QGZVFWFLSA-N 387.819 2.919 30 50 GFEA N#Cc1ccc([C@H](O)Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1 127332483 CJOQFTARAWSADY-LJQANCHMSA-N 389.411 2.677 30 50 GFEA C#CCCC1(CCC(=O)N2CCO[C@H]3CCN(Cc4ccccc4)C[C@@H]32)N=N1 2325886743 HICUAZUKLXIJBK-PMACEKPBSA-N 380.492 2.844 30 50 GFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43CO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 257350594 YQFFZFJGQASTTP-XNXNWCFHSA-N 386.488 2.705 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CNC(=O)c3cccnc3)C2)s1 12595267 VIJKBKVQADRIEP-KRWDZBQOSA-N 397.544 2.908 30 50 GFEA N#Cc1ccnc(N2CCC3(CC2)OCCc2sc(C(=O)NC4CC4)cc23)c1 1857705837 XXNYTQYWYYGLHZ-UHFFFAOYSA-N 394.500 2.975 30 50 GFEA CC(C)(C)c1nc(O)c2c(n1)C1(CC2)CCN(C(=O)c2cc(C#N)c[nH]2)CC1 1857734642 YJPNHWQWUXRNMI-UHFFFAOYSA-N 379.464 2.800 30 50 GFEA Cc1cccc(C)c1NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987752 GFKQATVPAWTFEH-UHFFFAOYSA-N 386.458 2.910 30 50 GFEA O=C([C@@H]1CCCN1C(O)=Nc1ccc2c(c1)OCCO2)N1C[C@H]2CCC[C@H]2C1 329792850 FOGAIGPZALHOKU-UXLLHSPISA-N 385.464 2.726 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)Cc2ccc(CO)cc2)C1 1857718062 MDOAHQBIPQNJFZ-FQEVSTJZSA-N 394.471 2.919 30 50 GFEA CCn1ccc(C(=O)N2CCC[C@H](COc3ccc(C#N)cc3OC)C2)cc1=O 1857735417 DFDNFPPHCMHNOP-KRWDZBQOSA-N 395.459 2.680 30 50 GFEA N#Cc1ccc(N2CCN(C(=O)c3c[nH]nc3C3CCCCC3)CC2=O)cc1 77469766 ZXBIFHKKJBOYLW-UHFFFAOYSA-N 377.448 2.818 30 50 GFEA COc1cc(CN2CC(=O)N(c3ccccc3C#N)C[C@H]2C)cc(OC)c1OC 82157682 ZRYWMAIUDJEAKP-OAHLLOKOSA-N 395.459 2.821 30 50 GFEA CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CC1=C(c3ccccc3)CCC1=O)CC2 91493625 ZRYIOFVZZLLSLN-RTWAWAEBSA-N 383.488 2.972 30 50 GFEA CC1(C)OB(C2CCN(C(=O)N[C@@H]3CCN4CCCC[C@H]34)CC2)OC1(C)C 1875389764 CTTBLDYIXYFJAK-IAGOWNOFSA-N 377.338 2.881 30 50 GFEA C=CCc1cc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc(OC)c1O 1129876 KXQBMWJRSZTLQV-UKTHLTGXSA-N 379.459 2.805 30 50 GFEA O=C(O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2cccnc2)cc1 1857800812 SXZFSWSIYLGZON-CLCOLTQESA-N 385.383 2.999 30 50 GFEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)c2C#N)C1 2293323 DPLKTMHBSXMPST-SNVBAGLBSA-N 388.453 2.909 30 50 GFEA C=CCn1c(CN2CCC[C@@H](c3ccnn3CC(=O)O)C2)nc2ccccc21 426489634 LBHUIUACPVOVOS-MRXNPFEDSA-N 379.464 2.883 30 50 GFEA N/C(=N/OCc1ccc(-n2cccn2)cc1)c1ccc(N2CCC(O)CC2)cc1 170646446 TZXCTGFDKNHXEK-UHFFFAOYSA-N 391.475 2.671 30 50 GFEA N/C(=N\OC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1 4832259 YZDKJMHIYJTRKE-UHFFFAOYSA-N 379.416 2.707 30 50 GFEA CCCC(=O)N1CCC[C@H](C(=O)N2C[C@H](/N=C(/C)O)CC[C@H]2C(F)(F)F)C1 328596344 IIAYZMKQQDHLFS-ZNMIVQPWSA-N 391.434 2.923 30 50 GFEA CCc1noc(-c2ccc(C)c(N=C(O)N3CC[C@H]4OCCN(C)[C@H]4C3)c2)n1 329030060 PIVXGAWAYCBFGR-DLBZAZTESA-N 385.468 2.558 30 50 GFEA N#Cc1cc(S(=O)(=O)NCc2ccnc(OCC(F)F)c2)ccc1Cl 170591579 BXOPLXWUQPKWEY-UHFFFAOYSA-N 387.795 2.729 30 50 GFEA N#Cc1cc(F)ccc1CS(=O)(=O)NCc1ccc(Cn2cccn2)cc1 253419172 KJCUQEBUIGIQGG-UHFFFAOYSA-N 384.436 2.562 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1ccco1 85396761 ZJFAFZRLJSZJIN-QGZVFWFLSA-N 378.388 2.540 30 50 GFEA CCOC(=O)N1CCC(NC(=O)c2cccc(-c3cccnc3C#N)c2)CC1 299759183 AZEBLNRFOBZHLA-UHFFFAOYSA-N 378.432 2.971 30 50 GFEA N#Cc1sccc1N1CCN(C(=O)[C@H](N)Cc2coc3ccccc23)CC1 2325780167 LWYOAEVUGKUWCV-MRXNPFEDSA-N 380.473 2.585 30 50 GFEA C=CCN(Cc1cnc2c(-c3ccccc3)cnn2c1)[C@@H]1CCS(=O)(=O)C1 67458899 MROLAACZROUVDC-GOSISDBHSA-N 382.489 2.571 30 50 GFEA COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1cc(C)c(C#N)c(C)n1)C2 95371915 YLSJKIYVOFKLBE-VIZSFHNOSA-N 398.551 2.914 30 50 GFEA CC(=O)N=C1C=CC(=C(O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C=C1 334158642 YVXKYLXRRWFWAL-UHFFFAOYSA-N 389.458 2.995 30 50 GFEA COc1cc(/C=N\N2CCN(c3ccccc3)CC2)cc(OC)c1OC(C)=O 12364579 WRBOLADBFNFHCJ-JCMHNJIXSA-N 383.448 2.785 30 50 GFEA C=CCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OC)c(O)c2ccccc21 100543105 HVGRQIZBCMTENH-UHFFFAOYSA-N 378.384 2.932 30 50 GFEA CC(C)[C@H](/C(O)=N/CC1(c2ccncc2)CCCC1)N1CCCS1(=O)=O 329492446 TXUBTEKVBIAISX-QGZVFWFLSA-N 379.526 2.910 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(CCc4c[nH]cn4)C3)CC2)n1 91707103 FOEJPUMBCSFGIG-UHFFFAOYSA-N 392.507 2.745 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 2981109 ZBQYLZSTAFMTGV-LJQANCHMSA-N 387.432 2.558 30 50 GFEA CC(C)CN(C)CCN1CC2(CCN(Cc3cccc(C#N)c3)CC2)OC1=O 72410815 BVXMRLXASIXFQP-UHFFFAOYSA-N 384.524 2.933 30 50 GFEA CCC#CCN1C[C@H]2CN(C(=O)c3cn[nH]c3)C[C@@]2(CCc2ccccc2)C1 1772817321 CCBCLMZHIAPJEK-JTHBVZDNSA-N 376.504 2.830 30 50 GFEA Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cnccc32)cc1 203639011 MKKIBAFCCUGPQX-UHFFFAOYSA-N 398.293 2.881 30 50 GFEA C#CCCC1(CCC(=O)N2C[C@@H]3[C@@H]4CC[C@@H](CN4C(=O)C(F)(F)F)[C@H]3C2)N=N1 2325886681 DYUVVRLEZBZNMH-XGUBFFRZSA-N 396.413 2.600 30 50 GFEA Cc1c(C#N)c(NC(=O)CN2CCn3cccc3[C@H]2C)n(C[C@H]2CCCO2)c1C 239433418 XQTMARGLDPGOEW-QZTJIDSGSA-N 395.507 2.972 30 50 GFEA C=CCOc1ccccc1CN[C@@H]1C[C@@H](C(=O)NC)N(Cc2ccccc2)C1 32534780 ZPBLDMNTKUVQLR-RTWAWAEBSA-N 379.504 2.730 30 50 GFEA C[C@]12CC[C@@H]3[C@H](CCC4=C[C@H](O)CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 1848443619 JPIDFRQBAGAXJM-CDJHUENSSA-N 386.488 2.703 30 50 GFEA C=CCc1cc(CN2C[C@H]3CN(CCC)C[C@@]3(CO)C2)cc(OC)c1OCC 1772811777 YWPDAZZHPRFXFW-OFNKIYASSA-N 388.552 2.959 30 50 GFEA CCCO[C@@H]1C[C@@H](C(=O)NC2CC2)CC[C@H]1NC(=O)c1ccc(C#N)cc1F 1875247000 VVQUQPIPPICQGP-GDIGMMSISA-N 387.455 2.670 30 50 GFEA COc1cccc(C(=O)NC[C@H]2CCCN(c3ccc(C#N)cn3)C2)c1OC 95529286 QKITUEKIRAMAJY-MRXNPFEDSA-N 380.448 2.617 30 50 GFEA COC(=O)[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)c1c(C)cccc1C 170598310 YPBOOCKKZZKGPE-KRWDZBQOSA-N 376.409 2.507 30 50 GFEA C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC([C@@H](O)c2ncc[nH]2)CC1 170607339 JFMQRVPARUXURJ-SJKOYZFVSA-N 387.871 2.707 30 50 GFEA C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O 5050557 HDVPAYPHFXSKAN-UHFFFAOYSA-N 388.445 2.662 30 50 GFEA COc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1Cn1cc([N+](=O)[O-])cn1 6527235 BYFQXGQUFHKSMY-GQCTYLIASA-N 381.392 2.786 30 50 GFEA Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccccc1OCCN(C)C 71774940 QCKDCOKYBHTGKV-UHFFFAOYSA-N 376.464 2.852 30 50 GFEA OCCC#Cc1ccc(CN2CCN(Cc3ccccc3F)[C@H](CCO)C2)cc1 104371855 ODKXDQBWEVHJEP-HSZRJFAPSA-N 396.506 2.628 30 50 GFEA N#Cc1ccc(-c2ccc(C(=O)NCCCN3CCCC[C@H]3CO)cc2)cn1 426510116 KJHJHKFKBZGULQ-NRFANRHFSA-N 378.476 2.587 30 50 GFEA Cc1sccc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1 786962528 XLOGKIBOVBKXMP-UHFFFAOYSA-N 399.291 2.738 30 50 GFEA C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cc(OC)ccc1OC 4944621 GCASTDPQJRUBAJ-CYBMUJFWSA-N 387.461 2.550 30 50 GFEA Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C#N 10229032 BRBHRWHXFKGVMD-UHFFFAOYSA-N 379.445 2.997 30 50 GFEA COCc1ccc(C(=O)NC[C@@H]2CCn3ncc(/C(O)=N/C(C)C)c3C2)cc1 328602528 BYPQULFFDZKWAF-MRXNPFEDSA-N 384.480 2.735 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2cc(C#N)ccc2F)CC1 328636930 OJOOKQBCKHDBOK-FQEVSTJZSA-N 381.455 2.891 30 50 GFEA Cc1cccc(Cl)c1S(=O)(=O)Nc1c(C#N)cnn1C1CCOCC1 414451244 JCPDQCHHQYUOAZ-UHFFFAOYSA-N 380.857 2.869 30 50 GFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 17015902 ZRZNPMRYTVJJRE-KRWDZBQOSA-N 396.355 2.566 30 50 GFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCCC[C@@H]2C)c1=O 12454101 ZNJOEWBIOMDZEP-KRWDZBQOSA-N 393.487 2.827 30 50 GFEA Cc1c(CNCc2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc(C#N)n1C 121867765 IEHSUUKHFDAQKJ-IYBDPMFKSA-N 380.492 2.744 30 50 GFEA N#Cc1cccc(CN2CCN(Cc3cc(=O)c4cccc(F)c4[nH]3)CC2)c1 92062172 CREJCVVIZSJFKS-UHFFFAOYSA-N 376.435 2.857 30 50 GFEA COc1ccccc1CCN1CCC[C@H](CN(C)C(=O)c2cc(C#N)cn2C)C1 95509020 YSCOQYWYVUNQMS-GOSISDBHSA-N 394.519 2.932 30 50 GFEA N#Cc1nc(-c2ccccc2)oc1N1CCN(S(=O)(=O)c2ccccc2)CC1 826802914 LVNDAFXJGZLYNP-UHFFFAOYSA-N 394.456 2.724 30 50 GFEA COCC1(C(=O)NCc2ccc3c(c2)CN(c2nccnc2C#N)C3)CCCC1 1775991654 LXGSUXWAIRMJOT-UHFFFAOYSA-N 391.475 2.691 30 50 GFEA C=CCOc1ccccc1CN1CCC(n2cc(C(=O)NC3CC3)nn2)CC1 14882536 KKTIYZDVGJIQNS-UHFFFAOYSA-N 381.480 2.572 30 50 GFEA CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1scc2c1OCCO2 1075361 BANDCCKNJCWZJQ-UHFFFAOYSA-N 379.438 2.733 30 50 GFEA C=CC[C@]1(O)C(=O)N2C(=C1C(=O)N1CCCCC1)c1ccccc1CC2(C)C 713102 OATSXMUZVZVPCE-HSZRJFAPSA-N 380.488 2.894 30 50 GFEA biogenic Cc1ccc([C@@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 67320953 LXTSFNMUXWFSTM-CVEARBPZSA-N 377.448 2.538 30 50 GFEA Cn1cc(I)c(C(=O)Nc2sc3c(c2C#N)CCC3)n1 2771019 UPWHXHUGJLLHJM-UHFFFAOYSA-N 398.229 2.699 30 50 GFEA CC(C)C(=O)N1CCc2nc(N)c(C#N)c(-c3ccc(-c4cc[nH]n4)o3)c2C1 72126554 HWYPRUNAFBTSDI-UHFFFAOYSA-N 376.420 2.726 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1ccccc1F 17320965 SPYYQGYGLQYWQX-HIFRSBDPSA-N 386.445 2.644 30 50 GFEA Cc1c(CN2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)cc(C#N)n1C 221260381 KGTIUFRBHBGWPW-QFIPXVFZSA-N 375.476 2.889 30 50 GFEA N#Cc1cccc(CN2CCC[C@H](CNS(=O)(=O)Cc3ccccc3)C2)c1 95509506 ZOKQQXVHVBSPBY-OAQYLSRUSA-N 383.517 2.890 30 50 GFEA N#CCCn1cc(C(=O)n2nnc3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1 5050717 TZMBVZNKXBFOHR-UHFFFAOYSA-N 387.359 2.805 30 50 GFEA C=CCNC(=O)N1CC[C@]2(CCCN(Cc3cc(OC)ccc3F)C2=O)C1 12385753 RCUSILDOALFMDB-HXUWFJFHSA-N 375.444 2.544 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccco1 19880043 YRMRMVCNOWEVIJ-GOSISDBHSA-N 398.415 2.538 30 50 GFEA CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C 19924467 UELOBEPFNHHKMT-CBFVISSUSA-N 394.479 2.971 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2CCCCN2C(=O)c2ccc3c[nH]nc3c2)N=N1 2325893842 LKBOMEXUEMXWGR-SFHVURJKSA-N 392.463 2.639 30 50 GFEA N/C(=N\OC(=O)COc1ccc(Cl)cc1Br)c1cccnc1 4200261 JQQDSKJFZNTFDA-UHFFFAOYSA-N 384.617 2.740 30 50 GFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cccc(F)c3)CC2)C1=O 11783362 SXRWQXKEENRNER-NRFANRHFSA-N 387.455 2.955 30 50 GFEA CCOC(=O)[C@H](C(N)=O)C1=Nc2ccccc2N/C1=C\C(=O)c1ccccc1 13285499 LLWOLRSPQGISOD-XOQYZJNISA-N 377.400 2.616 30 50 GFEA Cc1cccc(OS(=O)(=O)/N=C(\O)OC[C@@H]2CCCN3CCCC[C@H]23)c1 36034660 RNTSHHDUKIWVND-DOTOQJQBSA-N 382.482 2.814 30 50 GFEA C=CCN(CC=C)Cc1cnc(S(=O)(=O)CCOC)n1Cc1ccccc1 19789744 KCZAGPUHNDLWKK-UHFFFAOYSA-N 389.521 2.526 30 50 GFEA C=CCn1c(SCC(=O)NC2=NCCS2)nnc1-c1ccccc1F 9263869 DFTFGPVMEONRBN-UHFFFAOYSA-N 377.470 2.581 30 50 GFEA C=CCS(=O)(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1 91817744 UXGIVNGRGOYXFZ-KRWDZBQOSA-N 375.494 3.000 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)cc1 1506407781 YGFBPYMEKHBIDE-UHFFFAOYSA-N 388.471 2.872 30 50 GFEA C=CCN1CCN(Cc2ccc(-c3nc(-c4cccnc4)cc(=O)[nH]3)cc2)CC1 48156054 SOEGFDSMYNATMV-UHFFFAOYSA-N 387.487 2.803 30 50 GFEA COc1ccccc1CNC(=O)c1c(O)c2ccccc2n(CCC#N)c1=O 170624757 VAWQUENZDISAJJ-UHFFFAOYSA-N 377.400 2.559 30 50 GFEA Cc1cc(C)c(C#N)c(SC[C@H](O)CS(=O)(=O)Cc2ccccc2)n1 4058397 QDRQBIVHYKDDIV-INIZCTEOSA-N 376.503 2.638 30 50 GFEA CC1(C#N)CCN(C(=O)c2c(N3CCOCC3)noc2-c2ccccc2)CC1 1704308342 IDKGDTWVMOSWRD-UHFFFAOYSA-N 380.448 2.944 30 50 GFEA Cc1ccc(Br)cc1CSc1nc(=O)n2ncc(C#N)c2[nH]1 2325863802 XDUSCDFASXWQPI-UHFFFAOYSA-N 376.239 2.653 30 50 GFEA Cc1cc(C#N)nc(N2CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)c1 2325873663 OZWKKPUDTUTOHU-UHFFFAOYSA-N 377.408 2.763 30 50 GFEA CCN1CCC[C@@H](CN(C)CC(O)=Nc2c(C)n[nH]c2C)[C@@H]1c1cnn(C)c1 328627232 FXAKLMYXEAYUCS-OXJNMPFZSA-N 387.532 2.753 30 50 GFEA COc1cc(OC)cc(C(=O)NC[C@H]2CCCN(c3ncccc3C#N)C2)c1 95511569 FDTVTACQUZEABS-OAHLLOKOSA-N 380.448 2.617 30 50 GFEA O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 13000435 IKPKMMWLTAJQIK-QGZVFWFLSA-N 382.372 2.556 30 50 GFEA Cn1cc([C@@H]2C(C(=O)c3cccs3)=C(C(F)(F)F)Nc3ncnn32)cn1 20606708 GDGMJPRMIWIBKC-LLVKDONJSA-N 380.355 2.787 30 50 GFEA N#Cc1cnc(N2CCC(C3(NC(=O)CC[C@H]4CCCO4)CC3)CC2)c(F)c1 1775992672 UHZNCOQWNRZWTI-QGZVFWFLSA-N 386.471 2.917 30 50 GFEA CC(=O)[C@@H]1[C@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Cl)ccc3N12 4710462 DLACZKJZAFQYSH-HDAAZOAOSA-N 392.846 2.687 30 50 GFEA C=C[C@@](C)(O)CC(=O)N1CCC[C@@H](C2CCN(C(=O)c3cccnc3)CC2)CC1 1775989948 AOQGXXDVRRGIRG-WZONZLPQSA-N 399.535 2.890 30 50 GFEA COc1ccc(-c2cc(N3CC[C@@H](NC(=O)c4cccc(C#N)c4)C3)[nH]n2)cc1 169754302 HNILXTXFYIMCBT-GOSISDBHSA-N 387.443 2.966 30 50 GFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(CCC)CC1CC1)C2 14531952 BNSHVACBBVISDO-SFHVURJKSA-N 386.540 2.521 30 50 GFEA N#Cc1cc(NC(=O)c2ccn(-c3ccccc3)n2)ccc1N1CCC(O)CC1 170645091 NBRUOWRXLQOKCN-UHFFFAOYSA-N 387.443 2.957 30 50 GFEA Cc1ccc(NS(=O)(=O)c2ccc(C#N)s2)cc1NC(=O)CCN(C)C 435487183 PBEPHABVJWUGAH-UHFFFAOYSA-N 392.506 2.619 30 50 GFEA COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c1C#N 5063977 DGRHUXAMLHDBMP-UHFFFAOYSA-N 385.445 2.910 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CCc2cnccn2)C1 1857712609 RUPSNJBORKOHBO-KRWDZBQOSA-N 380.448 2.607 30 50 GFEA C=CCN1CCC[C@H]1C(=O)N1CCC2(CCc3c(O)nc(C(C)(C)C)nc32)CC1 1857716008 RXKMLJSBUDIJFE-KRWDZBQOSA-N 398.551 2.937 30 50 GFEA CCCCCCCCCn1c(SCC(C)=O)nc2c1c(=O)[nH]c(=O)n2C 8424647 JXCNWGLTXZSJIN-UHFFFAOYSA-N 380.514 2.855 30 50 GFEA COc1cc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)cc(OC)c1OC 2797824 DPMXAYDNKUZLQW-UFFVCSGVSA-N 398.419 2.720 30 50 GFEA COc1cccc(CN2CC3(CCN(c4cccc(C#N)n4)CC3)CC2=O)c1 77504327 ZIUCIFXUKOVLJT-UHFFFAOYSA-N 376.460 2.981 30 50 GFEA CCN(CC)C[C@H](O)COc1cc(CN2CCC(C#N)CC2)ccc1OC 95511026 MLNKJKSFTTXTGX-IBGZPJMESA-N 375.513 2.512 30 50 GFEA C=C(C)CN1CCN(C(=O)c2ccc(-c3ccc(CC(N)=O)cc3)cc2)CC1 534640834 KWSMQEZPMIHDQK-UHFFFAOYSA-N 377.488 2.715 30 50 GFEA N#CCCN(C(=O)COC(=O)c1nnc(O)c2ccccc12)c1ccc(F)cc1 952961824 KUMNCXIWSUBGBB-UHFFFAOYSA-N 394.362 2.578 30 50 GFEA CN1CCC(c2ncc(C(=O)N3CC[C@H](Cc4ccc(F)c(C#N)c4)C3)[nH]2)CC1 2325797011 QZPFUGGXTNNUQJ-MRXNPFEDSA-N 395.482 2.934 30 50 GFEA C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3 1196970 PRLIJNILHRCNOS-UHFFFAOYSA-N 380.491 2.760 30 50 GFEA COc1cccc(CN2CC3(CCN(c4ncccc4C#N)CC3)CC2=O)c1 77452294 ISHQPXXUTRAVLH-UHFFFAOYSA-N 376.460 2.981 30 50 GFEA COc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(N(C)C)cc3)NC2=O)cc1 5737698 NRLCGMQRZJDWDC-KOMLCTQHSA-N 382.489 2.925 30 50 GFEA N#Cc1cccc(N2CCC[C@@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)n1 1857700556 WRDLUCMRLNNJRT-JOCHJYFZSA-N 384.443 2.995 30 50 GFEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21 2493120 PKTWRLVTQILNMX-GOSISDBHSA-N 387.233 2.837 30 50 GFEA C=C(Cl)Cn1c(=O)c(CN[C@H](C)COC)cc2cc(OC)c(OC)cc21 12149465 GPVKCUIQXUJZIZ-CYBMUJFWSA-N 380.872 2.896 30 50 GFEA C=CCOc1cccc(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)c1 12314170 DOGVCEPGYDRZHZ-UHFFFAOYSA-N 386.492 2.743 30 50 GFEA COc1cccc(CNN2[C@@H](c3cccc(OC(C)C)c3)NN[C@H]2S)c1O 19171154 FLAJBMJLQUFRKR-RBUKOAKNSA-N 390.509 2.515 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1 19898518 QEZMYQQIMGAKDB-IBGZPJMESA-N 398.434 2.974 30 50 GFEA C=CCN1CCC[C@H]1C(=O)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1 67755323 UGCYOVSGZPWISE-INIZCTEOSA-N 381.432 2.605 30 50 GFEA C=CCNC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C)on2)c1 95391108 GXCNCHNEDYLRMX-GOSISDBHSA-N 389.477 2.815 30 50 GFEA N#Cc1cc(CS(=O)(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)cs1 826808127 MWIYVFSEDDMSFN-LRDDRELGSA-N 384.429 2.536 30 50 GFEA CC[C@@]1(C(=O)NCCc2cnn(C)c2)C[C@@H]2CC[C@H]1N2Cc1ccc(C#N)cc1 1857738968 HBCJPVADXQGUDD-QZNHQXDQSA-N 391.519 2.784 30 50 GFEA Cc1nn(C)c(N2CCN(C(=O)NC[C@H]3CCCC[C@H]3C3CC3)CC2)c1C#N 1875265879 XOBARPMTUXCYCQ-MSOLQXFVSA-N 384.528 2.648 30 50 GFEA C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@@H]2[C@H](C)[C@H](OC)C2(C)C)cc1 230218315 DWUWTAUQRXPGTL-XKQJLSEDSA-N 395.525 2.674 30 50 GFEA COc1nc2c(cc1CNc1ccnc(OC)c1C#N)C(=O)N(C1CCCC1)C2 71730504 DMJXPISJXNYEDD-UHFFFAOYSA-N 393.447 2.876 30 50 GFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O 11789074 SPNLFIQCJMWZOH-QFIPXVFZSA-N 399.491 2.581 30 50 GFEA CCn1ccnc1[C@@H]1OCCC[C@H]1C(=O)Nc1nc2c(C#N)cccc2n1C 888101090 ZRFBPTJHYTWTPV-RHSMWYFYSA-N 378.436 2.768 30 50 GFEA CC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@H]1CCO 36385764 YRFKHNNDIGRURH-GOSISDBHSA-N 376.566 2.705 30 50 GFEA N#Cc1ccc(N2CCC(C(=O)NCC3(c4ncccc4F)CC3)CC2)nc1 1875307303 MXJPGZWZPLPBFP-UHFFFAOYSA-N 379.439 2.552 30 50 GFEA C=CCc1ccccc1OC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 4057451 KGKOYEOMROTYLZ-NRFANRHFSA-N 382.504 2.986 30 50 GFEA CCOc1ccc(Br)cc1[C@H]1C(C(C)=O)=C(C)Nc2nnnn21 936949 AXZCKRSDAPRUGQ-AWEZNQCLSA-N 378.230 2.712 30 50 GFEA Cc1ccn2ncc(C(=O)N3C[C@@H](C)[C@@H](Nc4snc(C)c4C#N)C3)c2c1 1875333915 PQTHAYWUAKXBNX-WBMJQRKESA-N 380.477 2.852 30 50 GFEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)cc1 5800084 MNWMQIKPCOLMTH-LJQANCHMSA-N 397.427 2.892 30 50 GFEA C#CCCC1(CCC(=O)N2CCN(c3cccc4cnccc34)C(=O)C2)N=N1 2325892411 MGUCBWZCYSHYKF-UHFFFAOYSA-N 375.432 2.766 30 50 GFEA C#CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 2837734 LRFYDXIKGJYPQP-QGZVFWFLSA-N 381.428 2.799 30 50 GFEA CN1CCO[C@H](C/N=C(/O)[C@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)C1 328665132 BZZMEYYJFQBXNF-CHWSQXEVSA-N 386.279 2.633 30 50 GFEA N#C[C@@H]1CC[C@H](CC(=O)N2CC[C@H](c3cn(-c4ccc5nc[nH]c5c4)nn3)C2)C1 1875358892 MSZWPGUOLSVBES-XHSDSOJGSA-N 389.463 2.789 30 50 GFEA N#Cc1ccc(N2CCN(C(=O)c3csc(Cc4ccccc4)n3)CC2)nc1 82136783 XYPLOLIVEREXCL-UHFFFAOYSA-N 389.484 2.963 30 50 GFEA CCC1(C(=O)NC)CCN(C(=O)c2cccc(-c3cccc(C#N)n3)c2)CC1 426498481 JKFWFXOMEIRKIR-UHFFFAOYSA-N 376.460 2.999 30 50 GFEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](N(C)Cc1cccc(OC)c1)C2 14537061 LVJYTBUKNNQHER-QGZVFWFLSA-N 382.508 2.769 30 50 GFEA COc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(C#N)cc4)n3n2)cc1 169778670 DQDBBFXRFIEWPD-UHFFFAOYSA-N 384.399 2.602 30 50 GFEA CC(=O)/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)S1 5583413 HCHJHYKALNXARL-SXGWCWSVSA-N 383.429 2.899 30 50 GFEA Cc1ccc([C@](O)(CCN=c2[nH]c3c(cc2C#N)CN(C)CC3)C(F)(F)F)o1 1875286015 AINHVRZTZOUBFB-GOSISDBHSA-N 394.397 2.517 30 50 GFEA N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccncc1 4689964 PZAODWFSPUCPHP-UHFFFAOYSA-N 384.617 2.740 30 50 GFEA OCCC#Cc1ccc(CN2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1 20539267 WUSIPVTULJQXGU-NRFANRHFSA-N 384.545 2.551 30 50 GFEA CCOc1ccc(NC(=O)N2CCCN(C(=O)c3ccoc3)CC2)cc1C#N 96131179 VNZBDIJECLUYTE-UHFFFAOYSA-N 382.420 2.930 30 50 GFEA COC1=C[C@@]2(C[C@H](C)N=C2c2cc(OC)c3c(c2)OCO3)C(OC)=C(O)C1=O 253471349 PXWMHYNIRCINOA-WVDJIFEKSA-N 387.388 2.521 30 50 GFEA C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)cc1 2726974 DMUSEUJBMHHKNT-LDADJPATSA-N 379.416 2.751 30 50 GFEA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C=O)Cc1ccccc1 1534489 NGBKFLTYGSREKK-UXHICEINSA-N 382.460 2.864 30 50 GFEA in-vivo CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 35877239 WIWVEAVQFAAUJS-QEIWDELWSA-N 387.432 2.764 30 50 GFEA CCOc1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1OCC 245226800 LITUUQLAJMCTDO-PSJNWGMYSA-N 380.444 2.871 30 50 GFEA C[C@H]1CN(C(O)=Nc2nc3c(s2)CCCC3)CC[C@H]1N1CCN(C)CC1 328922092 MIPQUXIMYXDYKI-GOEBONIOSA-N 377.558 2.525 30 50 GFEA Cc1cc(C#N)nc(NC[C@H]2CN(C(=O)c3ccccc3)CC23CCOCC3)n1 888103794 ZGVJGGKLFUBXOU-SFHVURJKSA-N 391.475 2.638 30 50 GFEA N#Cc1ccc(S(=O)(=O)N2CCc3[nH]nc(C4CC4)c3CC2)c(Cl)c1 1857709126 GVZMTYJWLYBTIK-UHFFFAOYSA-N 376.869 2.602 30 50 GFEA C#CCCC1(CCC(=O)N2CC[C@@H](S(=O)(=O)c3ccc(F)cc3)C2)N=N1 1875382381 ZHTLQKKMGAHLBQ-MRXNPFEDSA-N 377.441 2.556 30 50 GFEA Cc1ccc(S(=O)(=O)OC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 2169876 QSFWYZTZYVIPGD-HNNXBMFYSA-N 384.475 2.803 30 50 GFEA N#Cc1nc(N2CCC[C@@H](c3[nH]ncc3CN3CCOCC3)C2)ccc1Cl 275603256 KZPWQSAWJNTGPX-CQSZACIVSA-N 386.887 2.546 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1C[C@H](C(=O)O)C2(CCOCC2)C1 1800412224 WLOKLLOTOKCJHX-GOSISDBHSA-N 383.444 2.533 30 50 GFEA COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 13570402 UFNJKDSMTQEBLS-GOSISDBHSA-N 384.432 2.818 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 6238985 IDSSLEMYPWOOHA-GOSISDBHSA-N 381.384 2.640 30 50 GFEA Cn1cc(-c2cc(C(=O)N3CC[C@@]4(B5OC(C)(C)C(C)(C)O5)C[C@H]4C3)on2)cn1 1776003097 VHUUUDFOXRQDBL-VBKZILBWSA-N 398.272 2.774 30 50 GFEA O=[N+]([O-])c1ccc(N/N=C2/CCCCC=CCS(=O)(=O)C2)c([N+](=O)[O-])c1 1088573129 UJLCLOVYJRZFOO-CORVNFFDSA-N 382.398 2.816 30 50 GFEA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=N\Nc1ccc(Br)cc1 5650183 RHLRSUUDSMLWBQ-MOSHPQCFSA-N 387.193 2.500 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)c2cccc(Br)c2)cc1OC 4281350 IHCMNXIOCFRWHS-UHFFFAOYSA-N 379.210 2.944 30 50 GFEA Cc1cc(C)nc(N/C(=N\C(=O)c2ccccc2Cl)NCCc2c[nH]cn2)n1 95405717 UGQVLVCKDCQTSP-UHFFFAOYSA-N 397.870 2.911 30 50 GFEA Cc1cc(C(=O)N2CCN(c3cnccn3)CC2)c(C)n1-c1ccc(C#N)cc1 170852455 LYEIIILZAXBKIV-UHFFFAOYSA-N 386.459 2.718 30 50 GFEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)O1 11816850 WWKPUTBRWXYXRI-HNNXBMFYSA-N 386.448 2.513 30 50 GFEA COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc(OC)c1OC 18191049 VCIGPVAMUDRVOP-KRWDZBQOSA-N 384.436 2.962 30 50 GFEA N#Cc1cc(N2C[C@@H]3[C@H](C2)C3(F)F)cc(N2C[C@@H]3[C@@H](C2)C3(F)F)c1[N+](=O)[O-] 845752010 DTUICZJVKBXZPG-YVECIDJPSA-N 382.317 2.869 30 50 GFEA CCCO[C@@H]1C[C@@H](C(=O)NC2CCC2)CC[C@H]1NC(=O)c1cccc(C#N)c1 1875247450 MDFLGKVCNZCLLC-DFQSSKMNSA-N 383.492 2.921 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCCCOCC)C2 14740877 MQOWNMCNAJSYCZ-SFHVURJKSA-N 388.556 2.959 30 50 GFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(=O)O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 17015899 ZRZNPMRYTVJJRE-QGZVFWFLSA-N 396.355 2.566 30 50 GFEA OCCC#Cc1ccc(CN2CCN(Cc3ccsc3)[C@@H](CCO)C2)cc1 19790150 LWBSGVUGGMGODQ-QFIPXVFZSA-N 384.545 2.551 30 50 GFEA C=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(Cc3ccccc3F)CC1)C2 67854992 OFMUKVAXVRVSFH-KRWDZBQOSA-N 398.482 2.582 30 50 GFEA C[C@@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)N1CC[C@](O)(C(F)(F)F)C1 170654267 KJOKXSOJTHMZGQ-VPROBKIXSA-N 392.246 2.708 30 50 GFEA C=CCCC(=O)N1CCC(N2CCC[C@@H](C(=O)NCc3ccccc3)C2)CC1 14967699 ZWNRAFJQMAQFFE-HXUWFJFHSA-N 383.536 2.972 30 50 GFEA C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1O 15723121 CGYDXOJGPBVAGF-WJDWOHSUSA-N 378.384 2.796 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19882949 APTXIQRTMIIXFL-KRWDZBQOSA-N 399.403 2.718 30 50 GFEA C=CCn1nc(C(=O)OCC)c2c1CCN(Cc1cccn1-c1cccnc1)C2 20780058 SZHNNIJILTUNJJ-UHFFFAOYSA-N 391.475 2.990 30 50 GFEA CC(C)(C#N)c1ccc([C@H](C(=O)O)N2CCN(Cc3cccnc3)CC2)cc1 95384706 ZFPSQZNTZZPBSL-HXUWFJFHSA-N 378.476 2.826 30 50 GFEA CC(C)(C)CC(=O)N1CSC[C@@H]1/C(O)=N/C[C@@H]1CCC2(CCOCC2)[C@H]1O 328716930 UHFFYKAFSVRYEY-UXLLHSPISA-N 398.569 2.848 30 50 GFEA C#CCCC1(CCC(=O)NC[C@]2(CC(=O)OC)CCOc3ccccc32)N=N1 2325900195 OLWDPCJTFRKKLN-HXUWFJFHSA-N 383.448 2.742 30 50 GFEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@](CO)(CCOc3ccccc3)C2)O1 12477139 QFRBWIMHSZKQAM-JOCHJYFZSA-N 387.476 2.709 30 50 GFEA N#Cc1ccc(C(=O)N2C[C@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)cn1 95388586 IGJGUAJQYKJBEH-DUXKGJEZSA-N 394.425 2.934 30 50 GFEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@H]2c2cccnc2)cc1C(F)(F)F 136040781 SNJGQVOUELDYGB-KBPBESRZSA-N 395.362 2.581 30 50 GFEA COC1(c2nc(Cc3ccccc3)no2)CCN(C(=O)c2c[nH]c(C#N)c2)CC1 284470273 OAZWSAOBROQGSF-UHFFFAOYSA-N 391.431 2.638 30 50 GFEA Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1[C@@H]2c3ccccc3CC[C@H]21 230129032 FTASZVDACBQOFC-CEMLEFRQSA-N 385.471 2.995 30 50 GFEA C#CCCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 192068793 HKNWALGSBKDVTD-UHFFFAOYSA-N 377.510 2.669 30 50 GFEA C#CCCC1(CCC(=O)N2CC[C@@H](n3ncc(C(=O)O)c3C(F)(F)F)C2)N=N1 2325900659 DTNMIDRALAXMRQ-LLVKDONJSA-N 397.357 2.729 30 50 GFEA C=CCc1cc(CN2CCC3(CC2)N=C(N(C)C)NC3=O)ccc1OC(C)C 820505642 NDVNUGGFJMWILV-UHFFFAOYSA-N 384.524 2.584 30 50 GFEA CCN(C(=O)c1cccc(-c2nc(C(C)C)ccc2C#N)c1)[C@H]1COC[C@@H]1O 584893148 SLFHZBLYIHBEGO-PMACEKPBSA-N 379.460 2.965 30 50 GFEA Cc1ccc(C(=O)N2CCC[C@]3(C2)CN(c2ccc(C#N)cn2)CC[C@H]3O)cc1 1857693448 XGFJMLYACQCVCX-NFBKMPQASA-N 390.487 2.755 30 50 GFEA C#CCN1C(=O)S/C(=C/c2ccc(O)c(I)c2)C1=O 12342661 LIQKJGAQGGXXOI-YRNVUSSQSA-N 385.182 2.666 30 50 GFEA C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccco1 17078281 NLLJHHMQBYLEMC-UHFFFAOYSA-N 383.433 2.554 30 50 GFEA Cc1c(-c2ccccc2)oc2c(C(=O)N[C@@H]3CNCC[C@@H]3C#N)cccc2c1=O 2325789330 KDGUVSZWNYRBRW-VQIMIIECSA-N 387.439 3.000 30 50 GFEA N#CCCn1cc(C(=O)n2nnc3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1 3372290 GMDNNYYKGXZTEE-UHFFFAOYSA-N 387.359 2.805 30 50 GFEA Cc1cccc(C)c1NC(=O)[C@@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\O 102299714 NERIONMEOKLERJ-JRCVOMKHSA-N 379.416 2.879 30 50 GFEA COc1ccc(CN2CCC(C#N)CC2)cc1OC[C@@H](O)CN(C)C(C)C 95526562 GGIGQGAZCNWDGC-IBGZPJMESA-N 375.513 2.511 30 50 GFEA C=CCN1C[C@H]2CN(Cc3cc(OC)c(OCC)cc3Cl)C[C@@]2(C(=O)O)C1 247879825 IIFZVLXCIBABHF-YWZLYKJASA-N 394.899 2.752 30 50 GFEA Cc1cccc([C@H](CC(=O)N2CC[C@H](Nc3cccc(C#N)c3)C2)NC(N)=O)c1 1875268012 PPJYTUYFPIAOES-PMACEKPBSA-N 391.475 2.679 30 50 GFEA N#CCCn1c(=O)c(C(=O)NCCCc2ccccc2)c(O)c2ccccc21 170624795 OOQJCACEBRUNEG-UHFFFAOYSA-N 375.428 2.983 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCc3nc[nH]c3[C@@H]2c2cccnc2)cc1 1506398405 MPSMBTZZGXWHEP-NRFANRHFSA-N 386.455 2.715 30 50 GFEA C=CCN(c1ccc(C(=O)NCCc2ccc(OC)cc2)cc1)S(C)(=O)=O 5051230 QDWYPYIOZJVEMD-UHFFFAOYSA-N 388.489 2.620 30 50 GFEA Cc1ccc(-n2nnnc2S[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)cc1 125939920 HNMDYXDCUHYMKB-QGZVFWFLSA-N 376.445 2.740 30 50 GFEA C=CCN(c1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1)S(C)(=O)=O 1073202 JSANTQNXCBHRHS-UHFFFAOYSA-N 388.445 2.678 30 50 GFEA Cc1cc(S(=O)(=O)N2CCN(c3ccc(C#N)cc3F)CC2)cc(C)c1F 462257370 IIZMKLIWGYMCOZ-UHFFFAOYSA-N 391.443 2.964 30 50 GFEA C[C@H]1CN(S(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)C[C@@H](C)O1 1775975023 BFCCTOQPTPGKBG-PHIMTYICSA-N 381.841 2.665 30 50 GFEA Cc1noc(C)c1CN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)CC1=O 91391070 AMKBHNGXOIYLKO-UHFFFAOYSA-N 381.480 2.516 30 50 GFEA C[S@@](=O)(=NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1cccc(F)c1 1875272520 GWHPMNLRCJKMBD-MHZLTWQESA-N 386.452 2.992 30 50 GFEA C#CCCC1(CCC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)N=N1 2325892351 KNZBRDZCWSQLSN-UHFFFAOYSA-N 388.431 2.839 30 50 GFEA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C#N)CC2)cc1 6704533 QFPFBWYETYPMKN-UHFFFAOYSA-N 383.473 2.906 30 50 GFEA CC(C)C[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 248296712 XQXPVCZBXFMWQW-GUDVDZBRSA-N 380.444 2.967 30 50 GFEA C[C@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)N1CCOCC1 32594182 YCINYHISSWEIDM-SNVBAGLBSA-N 381.230 2.701 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)o1 828166528 XKWATTLDDFQRQO-HXUWFJFHSA-N 392.499 2.717 30 50 GFEA C[C@@H]1C[C@](C)(C(=O)N2CCN(c3c(C#N)cnc4ccccc34)CC2)CCO1 1875306978 RSGWUTYXOQWLHE-OPAMFIHVSA-N 378.476 2.960 30 50 GFEA C[C@H](C(=O)N(C)CCC#N)N1CCO[C@@H](c2ccc(Br)cc2)C1 195674980 RPWIWCKAKLRISB-CZUORRHYSA-N 380.286 2.583 30 50 GFEA COc1ccc(/C=N/N=C2/S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1 5101373 TUXQJGHLHDZSOD-TVQRBVHCSA-N 399.428 2.714 30 50 GFEA CCOC(=O)[C@@H]1Cc2cc(Br)cc(B3OC(C)(C)C(C)(C)O3)c2O1 1772572634 DGBVQYORIWLEOE-ZDUSSCGKSA-N 397.074 2.615 30 50 GFEA C#CCCC1(CCNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)N=N1 2325891174 VJJADXYWIKJJMS-GOSISDBHSA-N 390.443 2.929 30 50 GFEA Cc1c([C@H](C)/N=C(/O)Cn2cc(C[C@@H]3N=C(O)N=C3O)nn2)oc2ccccc12 328612498 OVNJRPIQLDMIFP-FZMZJTMJSA-N 396.407 2.846 30 50 GFEA CN([C@](C)(C#N)C1CC1)S(=O)(=O)c1cccc(I)c1 170609166 FUXBIGYEZIITQP-CYBMUJFWSA-N 390.246 2.604 30 50 GFEA COc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)[nH]n2)cc1 169754303 HNILXTXFYIMCBT-SFHVURJKSA-N 387.443 2.966 30 50 GFEA C[C@H]1CN(C(=O)C[C@@H]2CN(C(=O)c3cc(C#N)c[nH]3)C3(CCC3)CO2)C(C)(C)C1 2325785125 DFDGBRJBQLIPEL-NVXWUHKLSA-N 398.507 2.687 30 50 GFEA CCO/C(O)=N/CCC(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1 328607132 UQUVEPNUGFAMOF-IIBYNOLFSA-N 398.463 2.957 30 50 GFEA COc1ccc2c(c1)CCOC21CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 1704342822 QNTKXLJVIPBJTR-UHFFFAOYSA-N 398.484 2.820 30 50 GFEA N#CCCc1ccc(S(=O)(=O)N(CCN)Cc2cccc(Cl)c2)cc1 886894499 SGDHBRVEQGBSIV-UHFFFAOYSA-N 377.897 2.946 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 6786242 NIIFOGSNGDGZHJ-QGZVFWFLSA-N 382.372 2.820 30 50 GFEA C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)NCc3ccncc3)nn2CC)C1 14538941 PWMUYPHMCIBIFE-SFHVURJKSA-N 379.508 2.759 30 50 GFEA C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCO)CC1 19807982 BBGFWNPVVJEEIL-UHFFFAOYSA-N 375.476 2.510 30 50 GFEA N#Cc1cccc(CS(=O)(=O)N2C[C@@H](n3ccnc3)Cc3ccccc32)c1 173690391 AYAKIXDMOHRLII-IBGZPJMESA-N 378.457 2.889 30 50 GFEA COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1/C(O)=N/[C@H]1CCC(O)=NC1=O 328983843 ZBTGLVVYSKCQLE-QWHCGFSZSA-N 393.827 2.555 30 50 GFEA C[C@H]1C[C@](C)(C(=O)N2CCN(c3c(C#N)cnc4ccccc34)CC2)CCO1 1875306977 RSGWUTYXOQWLHE-KSFYIVLOSA-N 378.476 2.960 30 50 GFEA COc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)cc(OC)c1O 4751104 BYPLIXDRZKQFEX-AWQFTUOYSA-N 378.392 2.983 30 50 GFEA Cc1ccc(COc2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)cc2)cc1 5615483 NHYOVTUSLDSGKB-RYFGYPJOSA-N 397.456 2.970 30 50 GFEA N#Cc1cccc(CCNC(=O)c2ccc(/C=C3/SC(=O)NC3=O)cc2)c1 2325707346 QKWDSEYSMNGBIM-GZTJUZNOSA-N 377.425 2.855 30 50 GFEA C[C@@H]1C(=O)Nc2cc(C(=O)N3CC[C@H](Nc4cccc(C#N)c4)C3)ccc2N1C 2325757499 NATZTQIHOPFIBF-KDOFPFPSSA-N 389.459 2.662 30 50 GFEA Cc1[nH]c2c(F)cccc2c1CC(=O)N1CCN(c2ncccc2C#N)CC1 91908421 ZLOGMWQUKNAVOF-UHFFFAOYSA-N 377.423 2.773 30 50 GFEA COC1=C[C@]2(C[C@@H](C)N=C2c2cc(OC)c3c(c2)OCO3)C(OC)=C(O)C1=O 253471348 PXWMHYNIRCINOA-SBKAZYGRSA-N 387.388 2.521 30 50 GFEA Cc1nc(-c2ccccc2)ncc1/C(O)=N/C[C@H]1CN(c2nncs2)CCO1 328591299 QXQUZRISUFOKIX-HNNXBMFYSA-N 396.476 2.514 30 50 GFEA C=C(C)CN(C)Cc1cnc(S(=O)(=O)CC2CCCCC2)n1CCOC 15061543 DWFBLVZWVYIUMW-UHFFFAOYSA-N 383.558 2.891 30 50 GFEA CC[C@H]1CN(C(=O)c2cc(C#N)c(O)nc2C)CCC(=O)N1Cc1ccccc1 71767793 RTOUIBWOXPANSD-SFHVURJKSA-N 392.459 2.621 30 50 GFEA CN(C)c1ccc(N[C@@H]2CCCN(/C(O)=N/CCc3cccnc3)CC2)cn1 328639046 PJOBOVZRGHQOBY-GOSISDBHSA-N 382.512 2.966 30 50 GFEA N#Cc1cc(S(N)(=O)=O)ccc1NCc1cccc(OCc2ccccn2)c1 742393899 JIBYDSXYGVHBRL-UHFFFAOYSA-N 394.456 2.792 30 50 GFEA C=CCNC(=O)[C@@H](C)N1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1 67908715 QJLXQAGULSKGIM-CYBMUJFWSA-N 387.867 2.993 30 50 GFEA CN(C(=O)C1=CC(=O)CC(C)(C)O1)[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12440357 KUONBJJBDBCCIP-GOSISDBHSA-N 382.504 2.729 30 50 GFEA C#CCCCC(=O)N(C)C[C@H]1CCCCN1C(=O)Cc1c(C)nn(C)c1Cl 2325825417 PFAXOYUXWRZDQT-MRXNPFEDSA-N 392.931 2.567 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2CCC(=O)N(C)[C@@H]2c2ccc(OC)cc2)N=N1 2325891024 MBMRZZIKXSMUBA-IEBWSBKVSA-N 382.464 2.687 30 50 GFEA C#CCCC1(CCNC(=O)[C@@H]2CC(=O)N(c3ccc(N4CCCC4)cc3)C2)N=N1 2325900911 NJPLKXNVKORTMO-QGZVFWFLSA-N 393.491 2.722 30 50 GFEA C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NC2Cc3ccccc3C2)c1=O 11880492 MGTFVJBPQUANKM-HNNXBMFYSA-N 393.487 2.632 30 50 GFEA N#Cc1ccc(CN2CCn3nc(CCC(=O)NC4CCCC4)cc3C2)cc1 91964831 OHOVWGYIOPDXEM-UHFFFAOYSA-N 377.492 2.762 30 50 GFEA CN(C)[C@H](C(=O)N1CCN(Cc2ccccc2C#N)CC1)c1ccc(F)cc1 95386433 ZFPMTXMLHQBEES-NRFANRHFSA-N 380.467 2.644 30 50 GFEA N#Cc1ccc2c(c1)N(C(=O)C(O)=Nc1cc(C3CC3)nn1-c1ncccn1)CC2 328596607 HTNGRYYDPJKFRW-UHFFFAOYSA-N 399.414 2.589 30 50 GFEA COc1ccc(Cl)c(S(=O)(=O)Nc2c(C#N)cnn2C2CCOCC2)c1 427786305 SMQCLVIHRHKOEM-UHFFFAOYSA-N 396.856 2.569 30 50 GFEA C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 14753175 LCEXFJCYKNMFQA-GOSISDBHSA-N 386.540 2.543 30 50 GFEA COC(=O)C1CCN(Cc2cccc(C(=O)Nc3ccc(C#N)cn3)c2)CC1 67894046 AVTVOXFMHMEVHC-UHFFFAOYSA-N 378.432 2.591 30 50 GFEA OC(=Nc1ccc(F)cc1OC1CCOCC1)N1CCO[C@]2(CCCOC2)C1 329313844 AUQMJJAUSACAAQ-HXUWFJFHSA-N 394.443 2.810 30 50 GFEA C=CCN1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)C[C@H]1C(=O)NCC 96150141 JIZATTHTGVMIFV-RXVVDRJESA-N 377.488 2.848 30 50 GFEA Cn1nccc1-c1ccccc1CN1C[C@@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12 885808662 MUSJXXNCRUQOOK-HXOBKFHXSA-N 383.455 2.933 30 50 GFEA OC(=Nc1cnc2c(c1)CCCC2)Nc1cnn(Cc2nnc3n2CCCC3)c1 328607229 LACXUGSDSDMOKS-UHFFFAOYSA-N 392.467 2.791 30 50 GFEA COCCOc1ccccc1NC(=O)N1CCN(c2ccccc2C#N)CC1 96139058 KAXPCEQCPROONL-UHFFFAOYSA-N 380.448 2.938 30 50 GFEA CCN(C[C@H](C)C#N)C(=O)CN1CCO[C@@H](c2ccc(Br)cc2)C1 195675001 JFEFROBOSBHQFM-RHSMWYFYSA-N 394.313 2.831 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1C[C@@H](C(=O)O)C2(CCOCC2)C1 1800412228 WLOKLLOTOKCJHX-SFHVURJKSA-N 383.444 2.533 30 50 GFEA C=CCCC(=O)NC[C@H]1[C@H]2CN(c3nc(C)c(C)cc3C#N)C[C@]23CC[C@H]1O3 1857733012 QRNVQQXZWFAGMJ-JZJXAQOMSA-N 380.492 2.636 30 50 GFEA N#Cc1ccc(=NCC(=O)N2CCC(c3nc(C(F)(F)F)cs3)CC2)[nH]c1 456056733 HSWBCFHNNNXKMG-UHFFFAOYSA-N 395.410 2.669 30 50 GFEA C=CCN(C(=O)c1cc2c(s1)CCNC2)[C@H](C)c1cccc(-n2cnnn2)c1 888101981 SKHSAZLCYJDRJR-CQSZACIVSA-N 394.504 2.759 30 50 GFEA Cc1cc(F)cc2c(N[C@@H]3CCO[C@@]4(CCS(=O)(=O)C4)C3)c(C#N)cnc12 170591815 QTJCNECWMIVTSS-BEFAXECRSA-N 389.452 2.702 30 50 GFEA C#CCCC1(CCC(=O)NC[C@H](Cc2ccc(OCC)cc2)C(=O)OC)N=N1 2325892618 UMLBBDCSJXATKR-KRWDZBQOSA-N 385.464 2.889 30 50 GFEA COc1ccc(C/C(=N/n2cnnc2)c2ccc(OC)c(OC)c2)cc1OC 5257317 AVZLYIVIZCOHKM-KQWNVCNZSA-N 382.420 2.808 30 50 GFEA CC1(C)OB(c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)OC1(C)C 169747173 YXMGHSPXTWPUFF-UHFFFAOYSA-N 394.689 2.835 30 50 GFEA in-vitro CCCCCCCCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C 2259028 LGIQWPPLVCHUKO-ZDUSSCGKSA-N 382.530 2.647 30 50 GFEA COC1=C[C@]2(C[C@H](C)N=C2c2cc(OC)c3c(c2)OCO3)C(OC)=C(O)C1=O 253471347 PXWMHYNIRCINOA-FVINQWEUSA-N 387.388 2.521 30 50 GFEA N#Cc1nccnc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1[C@H]2Cc1ccccc1 2356155195 BIRQCZRBUTXQJC-LQWHRVPQSA-N 383.455 2.917 30 50 GFEA COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Br)cc1OC(C)=O 6857147 PQDLYIIVZMOQCK-OAHLLOKOSA-N 397.225 2.600 30 50 GFEA N#CC1CCN(C(=O)[C@@H]2CCCN(C3CCN(Cc4ccncc4)CC3)C2)CC1 71767897 HBVXDMMFOOFDSZ-OAQYLSRUSA-N 395.551 2.520 30 50 GFEA C[C@H](c1cccc(C#N)c1)N1CCN(C(=O)c2cnc(O)c3ncccc23)CC1 1875317007 LUCZLRGTBJQGEC-OAHLLOKOSA-N 387.443 2.726 30 50 GFEA N#Cc1cccc(CNC(=O)C(=O)Nc2ncc(Cc3ccccc3)s2)c1 170609836 VAKLWYXUOOGOMH-UHFFFAOYSA-N 376.441 2.860 30 50 GFEA CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3cccc(C(F)(F)F)c3)[C@]12C#N 169705276 OZJFYGRVERYMIW-BPUTZDHNSA-N 378.354 2.920 30 50 GFEA Cc1ccc([C@]23C[C@H]2CN(C[C@@H](O)COc2ccc(OCC#N)cc2)C3)cc1 2325805965 JEIIAQQZIAFLOQ-MIZPHKNDSA-N 378.472 2.911 30 50 GFEA C#CCCC1(CCC(=O)NCc2ccc(C(=O)NCc3ccccn3)cc2)N=N1 2325891797 VDEKUODMOVKQLT-UHFFFAOYSA-N 389.459 2.984 30 50 GFEA COc1cc(-c2c(C)c([C@H]3CC3(C)C)nc(N)c2C#N)ccc1OCC(N)=O 71422264 QKMHOBLRDWYIEF-CQSZACIVSA-N 380.448 2.897 30 50 GFEA C=CCN1C(=O)N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C1=O 230057844 ICKIRYXONBBEBK-HNAYVOBHSA-N 384.392 2.601 30 50 GFEA Cc1ccc([C@@H]2c3c(O)nc(N4CCC[C@@H](C)C4)nc3NC(=O)[C@H]2C#N)cc1 253496404 IYUGDQRYFUOFQO-KBMXLJTQSA-N 377.448 2.951 30 50 GFEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cc3ncccn3n2)C1 1857711684 CDELUGICBHTFIC-INIZCTEOSA-N 391.431 2.541 30 50 GFEA N#Cc1ccc(CN2CCC[C@@]3(CCC(=O)N(CCc4c[nH]cn4)C3)C2)cc1 92002143 LFAYEBORKOONGJ-JOCHJYFZSA-N 377.492 2.729 30 50 GFEA COc1ccc(CCN2CCC(CN(C)C(=O)c3cc(C#N)cn3C)CC2)cc1 95521868 DTJBDNOGSWUOSG-UHFFFAOYSA-N 394.519 2.932 30 50 GFEA CC(C)=C1Oc2c(ccc(O)c2CN2CCN(Cc3cccnc3)CC2)C1=O 218487905 GWFRAGXOCGMDPT-UHFFFAOYSA-N 379.460 2.974 30 50 GFEA Cc1nc(C(=O)N2CCCN(Cc3ccc(C#CCCO)cc3)CC2)cs1 1772808017 FAXFGFOCRKCQNJ-UHFFFAOYSA-N 383.517 2.534 30 50 GFEA COCc1cc(C)nc(SCC(=O)N2CCN(c3ccccc3)CC2)c1C#N 2846221 YCUSRKVUFQNICY-UHFFFAOYSA-N 396.516 2.849 30 50 GFEA C#CCN(CC#N)C(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1 225601739 CNYHYRKSJSHCCC-UHFFFAOYSA-N 382.441 2.670 30 50 GFEA Cc1nc(CC/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2C)n[nH]1 328606639 SFUYMVUWOREJKW-KXBFYZLASA-N 380.452 2.884 30 50 GFEA C#CCOc1cc(C(=O)Nc2cc(-n3cnnc3)ccc2OC)ccc1OC 1506414215 MWZJVXTVPJJXOD-UHFFFAOYSA-N 378.388 2.549 30 50 GFEA C#CCCC1(CCC(=O)N[C@@H]2C[C@@H](N3CCN(C)CC3)c3ccccc32)N=N1 2325891924 HOLKNOKLTRLDRJ-WOJBJXKFSA-N 379.508 2.892 30 50 GFEA Cc1cc(F)cc2c(N3CCCN(Cc4cnn(C)c4)CC3)c(C#N)cnc12 266449609 XDDCOJOFXYUTMK-UHFFFAOYSA-N 378.455 3.000 30 50 GFEA Cn1nc(C(=O)N2CCC[C@@H]([C@@H](O)c3ccc(F)c(C#N)c3)C2)c2c1CCCC2 2325810854 JXBFVYXEEUBYAR-VFNWGFHPSA-N 396.466 2.895 30 50 GFEA COc1ccc(C(=O)Nc2cc(C#N)c3[nH]c4ccccc4n3c2=O)cc1OC 9029279 BZFUDIJADSKPJS-UHFFFAOYSA-N 388.383 2.922 30 50 GFEA C#CCN(Cc1cccc(OC[C@H](O)CN2CCOCC2)c1)C1CCCCC1 91974415 KLJGXQRMBZQDJC-JOCHJYFZSA-N 386.536 2.526 30 50 GFEA C=C(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 796261 VXQIWAGDPJQVEW-UHFFFAOYSA-N 390.896 2.804 30 50 GFEA O=C(c1ccc(F)cc1F)N(CCO)CC/N=C(/O)c1ccc(F)cc1F 328592053 RZDMWIYCWNBGOS-UHFFFAOYSA-N 384.329 2.682 30 50 GFEA C=CCOc1ccccc1CN1CCC[C@@H](n2cc(C(=O)NC(C)C)nn2)C1 14993475 NVEZXYOUVXFJKM-GOSISDBHSA-N 383.496 2.818 30 50 GFEA COc1ccc(NC(=O)[C@H]2CCCN2c2nnc3c(c2C#N)CCCC3)cc1 2325802137 KSAYXXQONAGCOY-LJQANCHMSA-N 377.448 2.843 30 50 GFEA N#Cc1ccc(Cn2cnc(NS(=O)(=O)c3ccc(F)cc3Cl)n2)cc1 225454763 MOEULCNVTXEORM-UHFFFAOYSA-N 391.815 2.791 30 50 GFEA Cc1ccc(S(=O)(=O)N/N=C/C=C/c2ccc(N(C)C)cc2)cc1[N+](=O)[O-] 5091594 PESFNCWTHFBHTB-NYIWCXCSSA-N 388.449 2.947 30 50 GFEA CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl 1162374 UMLQWBVJIJUAJF-MRXNPFEDSA-N 399.274 2.610 30 50 GFEA C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCN(Cc3ccccc3F)CC1)C2 67854991 OFMUKVAXVRVSFH-QGZVFWFLSA-N 398.482 2.582 30 50 GFEA OC1=NC[C@@]2(CCN(/C(O)=N/Cc3cc(Cl)c4c(c3)OCCCO4)C2)C1 330340492 XZNMGRBYRHANHB-GOSISDBHSA-N 379.844 2.968 30 50 GFEA Cc1ccc(-c2cc(C(=O)N[C@@H]3CNC[C@H]3C#N)c3cnn(C(C)C)c3n2)cc1 844194432 HOGFKVMKKVMRNK-OXQOHEQNSA-N 388.475 2.829 30 50 GFEA C#CCCC1(CCC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3F)C2)N=N1 952876409 PRJVBOYBMZUAOM-LSDHHAIUSA-N 375.375 2.947 30 50 GFEA CC1(C)OB([C@]23CCN(C(=O)c4cncc(N5CCCC5)n4)C[C@H]2C3)OC1(C)C 1776003266 YUKUUMBJWOIKCT-VFNWGFHPSA-N 398.316 2.775 30 50 GFEA C/C(=N\NS(=O)(=O)c1ccc(CC(C)C)cc1)c1c(O)cc(C)oc1=O 17077369 SJVBWSLXPNTXSL-CPNJWEJPSA-N 378.450 2.555 30 50 GFEA CCCc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3c(Cl)cccc32)cc1 17077296 GOQCUWVULJGYMS-UHFFFAOYSA-N 377.853 2.927 30 50 GFEA O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H]1CCCN(c2ncccn2)C1 299787259 ZXFIAGMRGWEFHT-KRWDZBQOSA-N 376.460 2.768 30 50 GFEA CC(C)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1 3086346 LYJJOTJWTCHVOY-UHFFFAOYSA-N 384.475 2.824 30 50 GFEA C=CCN(c1ccc(C(=O)NCCSCc2ccco2)cc1)S(C)(=O)=O 4821120 ICSRSFQSISSTJX-UHFFFAOYSA-N 394.518 2.895 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)c2ccc(Br)cc2)cc1OC 5102660 LCIBWNLKCJBONT-UHFFFAOYSA-N 379.210 2.944 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/C[C@]2(C)CCCO2)[C@@H]1c1cnn(C)c1 328626359 LPQDQIPPVLHGKR-HQRMLTQVSA-N 377.533 2.608 30 50 GFEA COc1ccc(S(=O)(=O)ON=C2CC(C)(C)N(C(C)=O)C(C)(C)C2)cc1 5518139 IPNFLCJROSPTML-UHFFFAOYSA-N 382.482 2.956 30 50 GFEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccccc2C(=O)O)cc1 6876122 HKBZSUSXZOQFEY-YBFXNURJSA-N 383.433 2.908 30 50 GFEA C=CC[C@@]1(O)C(=O)N2C(=C1C(=O)N1CCCCC1)c1ccccc1CC2(C)C 713101 OATSXMUZVZVPCE-QHCPKHFHSA-N 380.488 2.894 30 50 GFEA biogenic N#Cc1cccc(CNC(=O)CN2CCOC[C@H]2c2nc3ccccc3s2)c1 374295682 VLNGWPTXWCLTSB-SFHVURJKSA-N 392.484 2.858 30 50 GFEA Cc1ccc(C#N)c(N2CCC[C@@H](c3cc(N4CCOCC4)nc(C)n3)C2)n1 72425543 HHGKGKMBZZAGRC-GOSISDBHSA-N 378.480 2.581 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccnc1 18033780 SYDHYLBZTDXEHJ-GOSISDBHSA-N 382.416 2.623 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(c2nnnn2-c2ccccc2)C1 1875242765 AMIUMWDSJJQIQC-QGZVFWFLSA-N 390.447 2.838 30 50 GFEA C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2sc(C)c(C)c2c1=O 2860714 LMTXSTBCTCOVSP-ZDUSSCGKSA-N 393.534 2.648 30 50 GFEA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1nn(C)c(C)c1C#N 2325841674 CVLRMVCILSHUDA-UHFFFAOYSA-N 383.271 2.780 30 50 GFEA COC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 22171398 GVNVKNHGJICCEK-PDGQHHTCSA-N 392.411 2.664 30 50 GFEA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N=C(O)N1CCc2sccc2C1 329151493 SKHHRZORIUVYQE-AWEZNQCLSA-N 394.522 2.525 30 50 GFEA CC[C@@H]1CN(C(=O)c2cc(C#N)c(O)nc2C)CCC(=O)N1Cc1ccccc1 71767792 RTOUIBWOXPANSD-GOSISDBHSA-N 392.459 2.621 30 50 GFEA O=C(O)COc1ccccc1C=NN1CCN(Cc2ccccc2Cl)CC1 244601979 DVKHZXVWGLNOBV-UHFFFAOYSA-N 387.867 2.955 30 50 GFEA C#CCCC1(CCNC(=O)C2CCN(C(=O)c3cc(Cl)cn3C)CC2)N=N1 1875387292 ACXXOBUJHQIURI-UHFFFAOYSA-N 389.887 2.613 30 50 GFEA CC(=O)C1=C(O)C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 842114 INEBCABROWTEGI-INIZCTEOSA-N 382.328 2.782 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC 4906493 MJDFCHZIOVUTKN-IBGZPJMESA-N 397.427 2.929 30 50 GFEA C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cccnc1 6742673 FZJBSZUIFXSNLW-UHFFFAOYSA-N 382.474 2.888 30 50 GFEA Cc1cc(C)c(C#N)c(-c2cccc(C(=O)NC[C@H]3COCCN(C)C3)c2)n1 426496693 NJSGEINDBLOOKN-QGZVFWFLSA-N 378.476 2.545 30 50 GFEA CC(C)C#CC(=O)N1CC[C@@](c2nc(-c3cccnc3)no2)(C(F)(F)F)C1 952895346 UKLFAQKEHNYHPS-QGZVFWFLSA-N 378.354 2.823 30 50 GFEA CCCC(=O)C1=C(NCCCCCC(=O)O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319597 NRECMGNEJYTMFE-QGZVFWFLSA-N 381.469 2.633 30 50 GFEA O/C(=N/C1CCC(F)(F)CC1)N1CCOC[C@@H]1c1ncn(CC(F)(F)F)n1 329371170 IWOMUTPYZVPZBH-LLVKDONJSA-N 397.348 2.706 30 50 GFEA Cn1nccc1-c1ccccc1CN1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12 885808663 MUSJXXNCRUQOOK-SBUREZEXSA-N 383.455 2.933 30 50 GFEA CC1(C)OB([C@]23CCN(C(=O)c4cc5n(n4)CCCCC5=O)C[C@@H]2C3)OC1(C)C 1776003277 ZEDNKIWQCOGKHL-QKKBWIMNSA-N 399.300 2.948 30 50 GFEA C[C@@H](/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCO2 8683733 KKCQOKAFZPVXAL-SNVBAGLBSA-N 379.463 2.522 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCCOC(C)C)C2 14537020 VWVPVBUNMKJIKL-SFHVURJKSA-N 388.556 2.957 30 50 GFEA CC(C)=CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO 20271622 YRFKHNNDIGRURH-SFHVURJKSA-N 376.566 2.705 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCN(CC)CC1)C2 23214946 SUXSMAXWYSFQQG-LJQANCHMSA-N 399.583 2.580 30 50 GFEA Cc1cccc(-c2n[nH]cc2C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)c1 82087232 POOHNTNBYCGWRP-UHFFFAOYSA-N 385.427 2.746 30 50 GFEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@](C)(Cc2ccc3c(c2)OCO3)C1 91817925 OFMPWQQVNZXOCJ-JOCHJYFZSA-N 393.443 2.769 30 50 GFEA C[C@@H](Sc1ccnc2cc(Cl)ccc12)C(=O)N[C@@H]1CCCN(O)C1=O 848136875 SXCSHSXSHPNIQI-ZWNOBZJWSA-N 379.869 2.865 30 50 GFEA N#Cc1cccc(COc2cccc(CN3C[C@@H](O)[C@@H](O)CC4(CC4)C3)c2)c1 2325802605 PRNXWISSFIFEIR-FCHUYYIVSA-N 378.472 2.845 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)cc2)cc1 4680664 KLSYDHVVTHDBGK-UHFFFAOYSA-N 379.210 2.700 30 50 GFEA COc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1[N+](=O)[O-] 4905989 IBKUAFBWFXVEOY-UHFFFAOYSA-N 394.181 2.843 30 50 GFEA COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1 18130132 RECOENDLZRKGEN-LJQANCHMSA-N 380.444 2.835 30 50 GFEA COc1ccc(N2C(=O)C[C@@H](N3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1 19556270 BEYDHXVAAIMSLW-HXUWFJFHSA-N 389.455 2.884 30 50 GFEA CC(C)(O)C#C[C@H](c1ccccc1-c1ccccc1)N1CCN(CCO)CC1 96137950 CONUCAOFTWTMAW-HSZRJFAPSA-N 378.516 2.779 30 50 GFEA C=C[C@H](C)Sc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 170624318 UKFLXVQZKVDDML-NSHDSACASA-N 390.896 2.802 30 50 GFEA CCCc1noc(CCCC(=O)N2CCN(Cc3ccc(C#N)cc3)C[C@@H]2C)n1 225610590 MMUJVDZYFSRPOS-KRWDZBQOSA-N 395.507 2.949 30 50 GFEA N#Cc1cccc(-c2n[nH]cc2C(=O)N2CC3(CN(Cc4ccccc4)C3)C2)c1 2325857067 OARHQNZNBCGBCB-UHFFFAOYSA-N 383.455 2.906 30 50 GFEA O/C(=N/C[C@H]1CN(Cc2ccccc2)CCCO1)N1CCOCC2(CCC2)C1 330282935 VUEQVFSIFXRKGH-FQEVSTJZSA-N 387.524 2.694 30 50 GFEA COC1=C(C/C=C(\C)CCC(=O)NCC[C@@H](C)O)C(=O)C2=C(O)OCC2=C1C 1775996548 JSTCLWHYRVWRLV-YQJFHSMKSA-N 391.464 2.590 30 50 GFEA C[C@H](C(=O)N(C)CCC#N)N1CCO[C@H](c2ccc(Br)cc2)C1 122098506 RPWIWCKAKLRISB-CJNGLKHVSA-N 380.286 2.583 30 50 GFEA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C#N)C3CC3)cc2)C1 245473348 PVLVZXZMTZJINX-HBUWYVDXSA-N 376.478 2.812 30 50 GFEA CCN(CC)CC(=O)N[C@H](C)C1CCN(c2ncc(C#N)cc2Cl)CC1 1775989918 AIGGTVJYDXQKTR-CQSZACIVSA-N 377.920 2.670 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)NC[C@H](c2cccnc2)N2CCCCC2)o1 1506401766 NTXQHOUMNLDEHU-LJQANCHMSA-N 381.476 2.754 30 50 GFEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCc1ccncc1)C2 14731305 JXGKYWXOKDWMIS-IBGZPJMESA-N 393.535 2.780 30 50 GFEA CC(C)(C)OC(=O)N1CCC[C@@H](Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1 201297073 LDJUERTVKOXJQG-OAHLLOKOSA-N 391.321 2.829 30 50 GFEA CCCCCCCCCn1c(S[C@@H](C)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 2908148 IMLWZFAABRCTJI-LBPRGKRZSA-N 396.513 2.739 30 50 GFEA C#C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 843638419 LKFRDXAMWZFOBK-ICSRJNTNSA-N 382.485 2.578 30 50 GFEA Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O 18283921 LCKSDRSHPZMNIW-CQSZACIVSA-N 391.814 2.892 30 50 GFEA biogenic CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 867385 JUAIKUHQPKWEGX-MRXNPFEDSA-N 387.432 2.891 30 50 GFEA C=CCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3ccccc3nc21 100627514 KOFMDVVOBPGWTF-HNNXBMFYSA-N 399.454 2.806 30 50 GFEA CN(C)c1ccnc(NC(=O)N2CCC(Oc3ccc(C#N)cc3F)CC2)n1 376572409 GKHUZLJEJKKLOR-UHFFFAOYSA-N 384.415 2.629 30 50 GFEA Cn1c(CN2CCCCCC2)nnc1C1CCN(c2cccc(C#N)n2)CC1 96152011 BFVIHHKLMPFBKF-UHFFFAOYSA-N 379.512 2.842 30 50 GFEA Cc1cc(C#N)c(N2CCC3(CCC(=O)N(CCCN(C)C)C3)CC2)nc1C 91364701 ACQLPIIAELMPMG-UHFFFAOYSA-N 383.540 2.731 30 50 GFEA N#Cc1cc(NC(=O)c2cnn(-c3ccccc3)c2)ccc1N1CCC(O)CC1 225430230 AYIPMHCJEXLOIK-UHFFFAOYSA-N 387.443 2.957 30 50 GFEA Cc1ccccc1COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc1 5648395 JPKYNZFPKNGIRP-RYFGYPJOSA-N 397.456 2.970 30 50 GFEA C=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Br)cn1 6714776 MIVMQLZHNLDZCN-UHFFFAOYSA-N 382.287 2.915 30 50 GFEA C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1)S(C)(=O)=O 1116444 MCCJULNWMGRLSW-UHFFFAOYSA-N 388.445 2.678 30 50 GFEA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1 6702149 FDDJEEFAFGMLOG-UHFFFAOYSA-N 383.473 2.906 30 50 GFEA C=CCC(O)(CC=C)CNC(=O)CCc1nnc(CCc2ccc(OC)cc2)o1 12429393 IRABAXVVNQCVAC-UHFFFAOYSA-N 399.491 2.796 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1ccc(F)cc1 20528574 JJQBEQCUZLYYNN-XJKSGUPXSA-N 386.445 2.644 30 50 GFEA CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3Cc4ccccc4C3)o2)cc1 1857800516 HFUAMHSLZIZDRG-UHFFFAOYSA-N 394.456 2.984 30 50 GFEA Cn1cc(N2CCC[C@@H](O/N=C/c3ccc(Br)cc3)C2=O)cn1 170642561 YMGCEHDEAAKWNG-VTNJTDAWSA-N 377.242 2.729 30 50 GFEA Cc1cccc(OCCN(C)C(=O)C2CCN(c3oc(C)nc3C#N)CC2)c1 189170427 XUAMZUQVXFFJNU-UHFFFAOYSA-N 382.464 2.917 30 50 GFEA CC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)[C@H]1c1ccc(F)cc1 4576395 AVZYMYRNAYIHOH-SFHVURJKSA-N 385.347 2.778 30 50 GFEA COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1O 36247107 CTESQEDXBDQVGC-KRWDZBQOSA-N 383.360 2.663 30 50 GFEA Cc1nn2c(=O)c3ccccc3[nH]c2c1/C=N/Nc1nc(O)c2ccccc2n1 2325738062 SQQKKKDFHGNBQK-UFFVCSGVSA-N 385.387 2.579 30 50 GFEA Cc1c(NC(=O)/C(O)=C/C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 100331094 DGDOITPEMKQFJV-AQTBWJFISA-N 377.400 2.748 30 50 GFEA Cc1cc(C)c(C#N)c(N2CCC(n3cc(C(=O)N4CCCCC4)nn3)CC2)n1 67541184 NYNYRBIRKVNHED-UHFFFAOYSA-N 393.495 2.629 30 50 GFEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](N[C@H](C)c3ccc(C#N)cc3)C2)c1C 1875397262 SLZXCKHFFPSACM-VQIMIIECSA-N 392.507 2.596 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(OCCN3CCNC3=O)cc2C)N=N1 2325892346 KCZIAUYVMGKENM-UHFFFAOYSA-N 383.452 2.693 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(O[C@@H]3CCOC3)cc2C(=O)OC)N=N1 2325892947 VMGBQMVPMIMETE-OAHLLOKOSA-N 385.420 2.935 30 50 GFEA C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 1218311 HJBFCLPPTXHYNE-UHFFFAOYSA-N 377.378 2.821 30 50 GFEA N#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@H](CO)[C@H](c2ccsc2)C1 188882065 DXVWSWHEFAYTQL-HIFRSBDPSA-N 382.894 2.670 30 50 GFEA C#CCCC1(CCC(=O)N2C[C@H](c3cccnc3)[C@@](F)(C(=O)OCC)C2)N=N1 2325893481 PGGWLOYTUSUHOW-OXQOHEQNSA-N 386.427 2.635 30 50 GFEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccnc1 2393566 ILNYOIRBRRSSMX-UHFFFAOYSA-N 395.444 2.986 30 50 GFEA Cc1c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)cnn1C1CCOCC1 160229710 SNMOSOVKZFZKTF-UHFFFAOYSA-N 397.454 2.516 30 50 GFEA Cc1ccc(S(=O)(=O)OC[C@H](C)OC2CN(C(=O)OC(C)(C)C)C2)cc1 263625298 YMHCNURUVPIFTK-AWEZNQCLSA-N 385.482 2.725 30 50 GFEA N#Cc1nccc(N2CC[C@](c3nc(-c4cccnc4)no3)(C(F)(F)F)C2)n1 952893861 LAMZBIMVJDFICR-INIZCTEOSA-N 387.325 2.504 30 50 GFEA CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(C)o3)NC2=O)c1 5102128 LGYVNGDIGHOYKX-UWSDUSPXSA-N 398.444 2.741 30 50 GFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O 12035952 MZVFTOIVRMRLBG-QFIPXVFZSA-N 399.491 2.904 30 50 GFEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccn3ncnc3c2)C1 1857722379 UIVPTXROUCNBQR-MRXNPFEDSA-N 391.431 2.541 30 50 GFEA CCOC(=O)c1c(C)[nH]c(C)c1C(=O)[C@@H](C#N)C(=O)c1ccnn1C(F)F 850781643 ARKTXUYYZJPSLE-JTQLQIEISA-N 378.335 2.605 30 50 GFEA N#Cc1cc(CN2CCC[C@@H](NC(=O)c3nccc4[nH]ccc34)C2)ccc1F 2325808577 DNHHHLDMXDNDFE-MRXNPFEDSA-N 377.423 2.968 30 50 GFEA COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncccn2)c1 8744075 DTSHOGNPRXMURF-INIZCTEOSA-N 377.356 2.861 30 50 GFEA COc1cccc(OC)c1C(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1 219501401 CPMJVYTWYPOVFG-IAGOWNOFSA-N 382.416 2.542 30 50 GFEA N#Cc1ccc(N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)nc1 91548200 GLEKFEFGVMGPJW-UHFFFAOYSA-N 375.476 2.800 30 50 GFEA N#C[C@@H]1CC[C@@H](CC(=O)N2CC[C@@H](c3cn(-c4ccc5nc[nH]c5c4)nn3)C2)C1 1875358890 MSZWPGUOLSVBES-BZUAXINKSA-N 389.463 2.789 30 50 GFEA N#Cc1cc(S(=O)(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)ccc1F 264161507 ULXBXVKRRAQPOC-UHFFFAOYSA-N 388.420 2.504 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(CN3CCN(CC4CC4)CC3)cn2)N=N1 2325899973 GTGLFXBQNLUECM-UHFFFAOYSA-N 394.523 2.903 30 50 GFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 257350593 YQFFZFJGQASTTP-RSLAMMPSSA-N 386.488 2.705 30 50 GFEA COc1ccc(/C(N)=N/OC(=O)c2ccccc2I)cc1 5112978 FOJDIEGKJDLGEO-UHFFFAOYSA-N 396.184 2.777 30 50 GFEA C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 2964142 LIFJTTYGCLPSLG-UHFFFAOYSA-N 392.908 2.876 30 50 GFEA N#Cc1ccc(N2CCC(C(=O)N[C@H]3CCOCCC3(F)F)CC2)c(F)c1 1875296558 DDAWPSHEJQUEGC-KRWDZBQOSA-N 381.398 2.844 30 50 GFEA COc1cccc(OC)c1C(=O)O/N=C(\N)c1ccc(Br)cc1 5065568 XSZLJHBWVBDYEV-UHFFFAOYSA-N 379.210 2.944 30 50 GFEA CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)ccc1O 9065432 ULILJBYFSIVMFC-KRWDZBQOSA-N 387.388 2.609 30 50 GFEA CN(C)CCOc1ccccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1C 67909206 LVVNSMLCOFCYLV-KBXCAEBGSA-N 377.492 2.834 30 50 GFEA CC(C)(C)OC(=O)N1CCN(CC(=O)N[C@H](c2ccccc2)C2CC2)[C@@H](C#N)C1 229422862 JHRFDBGTFASKQE-AZUAARDMSA-N 398.507 2.699 30 50 GFEA Cc1cc(N2CCC[C@@H](c3n[nH]cc3CN3CCOCC3)C2)c(C#N)c(C)n1 328633055 SINAYWUJWATNFW-QGZVFWFLSA-N 380.496 2.509 30 50 GFEA C=CCN1CCC[C@H]1C(=O)N1CCC(c2nccn2Cc2ccncc2)CC1 95531093 KOLPPEKEFZLHOS-FQEVSTJZSA-N 379.508 2.683 30 50 GFEA COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C 254286814 UEMQPCYDWCSVCU-UHFFFAOYSA-N 383.429 2.528 30 50 GFEA in-vitro C#CCCC1(CCC(=O)N2CCC[C@@H](S(=O)(=O)Nc3ccccc3)C2)N=N1 2325887235 ZABCMYZUNIUYSN-QGZVFWFLSA-N 388.493 2.775 30 50 GFEA N#Cc1ccc(N2CCN(C(=O)Cc3cc(F)cc4c3OCOC4)CC2)c(F)c1 328661069 WLMYKXMQLASQOP-UHFFFAOYSA-N 399.397 2.594 30 50 GFEA C[C@@H](NC(=O)N1CCCn2nc(C#N)cc2C1)c1ccc2c(c1)OCCCO2 584897288 BGIGRNYDCSRWHZ-CQSZACIVSA-N 381.436 2.593 30 50 GFEA Cc1ccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)cc1C 4987739 CXKIOBDLXHGMID-UHFFFAOYSA-N 386.458 2.910 30 50 GFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC(N2CCC[C@H](O)C2)CC1 72162708 VCOPORAPDDMMRQ-IBGZPJMESA-N 382.504 2.641 30 50 GFEA COC(=O)C1=C(C(=O)OC)[C@H]2C(=Cc3ccccc3)[C@H]1[C@]13O[C@]21[C@H]1CC[C@H]3C1 101081185 UNLAFMWRBFJTDV-FCUORZJHSA-N 378.424 2.910 30 50 GFEA Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1 263624607 RXOSUIMABBXDSP-HNAYVOBHSA-N 397.493 2.869 30 50 GFEA CCN1CCN(c2ccc(C/N=C(/O)N3CCc4c(F)cccc43)cn2)CC1 329720618 DQYLCVKUCQTUCE-UHFFFAOYSA-N 383.471 2.839 30 50 GFEA CC(C)c1ccc(N2C[C@H](C(=O)N3CCCn4nc(C#N)cc4C3)CC2=O)cc1 952863196 CLDBDSMLZBQILB-QGZVFWFLSA-N 391.475 2.664 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccncc1 19882794 OLIKXOFGXTVKCJ-QGZVFWFLSA-N 385.851 2.875 30 50 GFEA C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1OCC 101021605 DGJZFXNOWRSZPO-GURUNEIHSA-N 398.846 2.892 30 50 GFEA C=C(C)CNC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 154339811 LFOMADKBGWOMDF-QHCPKHFHSA-N 389.455 2.858 30 50 GFEA COc1ccc(-c2ccc3nnc(CNC(=O)c4cccc(C#N)c4)n3n2)cc1 169778533 GSKXTLTVENORRW-UHFFFAOYSA-N 384.399 2.602 30 50 GFEA N#Cc1ccc(C2(NC(=O)[C@H](O)[C@@H](O)c3nc4ccccc4s3)CCC2)cc1 848317636 YNDZCZPMWIMBJK-QZTJIDSGSA-N 393.468 2.758 30 50 GFEA C#CCCC1(CCC(=O)N2Cc3cccnc3N3C[C@H](OCC)C[C@H]3C2)N=N1 1875382357 YUSBUFUYQVKOCC-ZWKOTPCHSA-N 381.480 2.763 30 50 GFEA Cc1ccc([C@@H]2c3c(nc(N4CCC[C@@H](C)C4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 227279049 IYUGDQRYFUOFQO-BMFZPTHFSA-N 377.448 2.538 30 50 GFEA Cn1cc(C#N)cc1C(=O)N1CCC[C@@]2(CCc3c(O)nc(C(C)(C)C)nc32)C1 1857695518 MXFBOMTTXXIDBP-JOCHJYFZSA-N 393.491 2.810 30 50 GFEA CC(C)(O)C#Cc1ccc(-c2cn([C@@H]3CCCN(C(=O)C4CC4)C3)nn2)s1 91254560 KQZURKYGEVCHCA-OAHLLOKOSA-N 384.505 2.703 30 50 GFEA O=c1c(/C(O)=N/C[C@H](NCc2ccccc2)C(F)(F)F)cnc2ccccn12 328592357 ABRKDYDKRZHANX-HNNXBMFYSA-N 390.365 2.720 30 50 GFEA O/C(=N/[C@H]1CCN(Cc2ccccc2)C1)N1CCN(c2cccc(O)c2)CC1 328879241 VCQBGCFACGFHPN-IBGZPJMESA-N 380.492 2.703 30 50 GFEA CC(C)N1CC[C@@H](/N=C(/O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)C1=O 329901234 GSQBOFRCNDZULE-YQQAZPJKSA-N 396.532 2.516 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCN(Cc3cccc(O)c3)C2)o1 670436545 MWUBUYWHVRVKDA-KRWDZBQOSA-N 382.460 2.502 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)NC2CCN(Cc3cccc(O)c3)CC2)c1 952973866 GQOMUPTXGRBDHT-UHFFFAOYSA-N 392.499 2.909 30 50 GFEA Cn1c(O)nnc1[C@@H]1[C@@H](C2CC2)CCN1c1ncc(Br)cc1C#N 1857531351 MCQJTGOJTVAZPP-OLZOCXBDSA-N 389.257 2.527 30 50 GFEA Cn1cc(C(F)(F)F)nc1[C@H]1CCCN(S(=O)(=O)c2ccccc2C#N)C1 482379151 IKUVLHJTEPUMCB-ZDUSSCGKSA-N 398.410 2.879 30 50 GFEA CC(C)(C)c1ncc(/C=C/C(=O)NS(=O)(=O)c2cccc(F)c2C#N)s1 160100821 FYVQZZMQQKDBAD-BQYQJAHWSA-N 393.465 2.970 30 50 GFEA C=C[C@@H](C)Sc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 170624317 UKFLXVQZKVDDML-LLVKDONJSA-N 390.896 2.802 30 50 GFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2057133 FVIVLDGDZWDTOM-GOSISDBHSA-N 386.404 2.752 30 50 GFEA Cc1cncn1C1CCN(C(=O)[C@@H]2CCN(c3ccc(C#N)cc3F)C2)CC1 367834570 GHYFZMUWAHFKRI-QGZVFWFLSA-N 381.455 2.892 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccsc3)[C@H](CCO)C2)cc1 36385708 REVPWUKCNACARS-JOCHJYFZSA-N 398.572 2.939 30 50 GFEA Cc1cnc(CN2C[C@]3(CCCN(c4nc(C)ccc4C#N)C3)CCC2=O)cn1 77540597 ADWQRAALSDOVIW-JOCHJYFZSA-N 390.491 2.769 30 50 GFEA CC1(C)OB([C@H]2CC23CCN(S(=O)(=O)c2cncs2)CC3)OC1(C)C 1875370705 ZUDMEGRVVQOZMK-LBPRGKRZSA-N 384.332 2.780 30 50 GFEA C#CCO[C@H](OC(=O)Cn1c(=O)sc2ccccc21)C(Cl)(Cl)Cl 3106444 FNFLLUMKRAWHFC-GFCCVEGCSA-N 394.663 2.952 30 50 GFEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1ccccc1F 33714949 SPYYQGYGLQYWQX-UKRRQHHQSA-N 386.445 2.644 30 50 GFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1 19898516 QEZMYQQIMGAKDB-LJQANCHMSA-N 398.434 2.974 30 50 GFEA C=C(Cl)Cn1c(=O)c(CNCCCN2CCOCC2)cc2ccc(C)cc21 20166048 AUHARPOFDXVZCF-UHFFFAOYSA-N 389.927 2.874 30 50 GFEA CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(c2cc(C)nc(C)c2C#N)CC1 328631597 KSQCTLCWETZXBS-LJQANCHMSA-N 378.480 2.768 30 50 GFEA C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@H]32)[C@@H](C)[C@H]1O 257359344 ZRZNJUXESFHSIO-AVPDXJBYSA-N 378.509 2.885 30 50 GFEA N#Cc1ccccc1S(=O)(=O)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2 1857676235 DUXJHZQTBSEDDH-TYPHKJRUSA-N 382.485 2.705 30 50 GFEA Cc1cccc(C(=O)N2CCC(C3CCN(c4nccnc4C#N)CC3)CC2)n1 1857738022 NXPNOIUXECQLNZ-UHFFFAOYSA-N 390.491 2.821 30 50 GFEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC2(CC1)C[C@](C)(O)CCO2 2356161626 CAYLFRDHNSGFGI-OAQYLSRUSA-N 381.476 2.744 30 50 GFEA C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc2ccccc2o1 10675365 AUQIZUQVXOYMSJ-UHFFFAOYSA-N 384.461 2.828 30 50 GFEA CCc1cc(C#N)ccc1NC(=O)c1cccc(CN2CCOC[C@@H]2CO)c1 67643554 PBSHDIAQMXTORW-FQEVSTJZSA-N 379.460 2.566 30 50 GFEA C#Cc1ccc(CN2CCN(C)C3(CCN(C(=O)c4ccco4)CC3)C2)cc1 67459414 QWRARDZEGGXBQW-UHFFFAOYSA-N 377.488 2.683 30 50 GFEA O=C(N=C1C=CC(=C(O)NC2CCCCCC2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158981 POIRQKIOEUEJRB-QGZVFWFLSA-N 393.509 2.532 30 50 GFEA CC(C)c1nnc2n1CCN(S(=O)(=O)c1ccc(Cl)c(C#N)c1)[C@@H]2C 190573875 UBKHYZQZCSWQSM-LLVKDONJSA-N 379.873 2.692 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 19789094 FLGMCHMUMMPENU-GOSISDBHSA-N 395.415 2.735 30 50 GFEA C#CCCC1(CCC(=O)N=c2cc3n([nH]2)CCN(Cc2ccccc2)C3)N=N1 2325892424 MYLRCJGCOOZZED-UHFFFAOYSA-N 376.464 2.615 30 50 GFEA COc1ccc(-c2nn3ccn(Cc4cccc(C#N)c4)c(=O)c3c2CO)cc1 263617820 PVQVHJBIBJUWAZ-UHFFFAOYSA-N 386.411 2.584 30 50 GFEA C[C@H](C(=O)Nc1c(F)c(F)c(F)c(F)c1F)N1CC[C@@](O)(C(F)(F)F)C1 225408839 KJOKXSOJTHMZGQ-GMAUIZIOSA-N 392.246 2.708 30 50 GFEA N#Cc1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(C#N)cc2)cc1 156163854 SZDMSIPFVFCXRG-SFTDATJTSA-N 386.455 2.779 30 50 GFEA CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3cccc(C(F)(F)F)c3)[C@@]12C#N 230025495 OZJFYGRVERYMIW-CWRNSKLLSA-N 378.354 2.920 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCc3nc[nH]c3[C@H]2c2cccnc2)cc1 1506398409 MPSMBTZZGXWHEP-OAQYLSRUSA-N 386.455 2.715 30 50 GFEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(C)c(F)c1F)CCN2C 91486743 OULXMGUHRVKFSR-NRFANRHFSA-N 377.479 2.958 30 50 GFEA CCOC(=O)[C@@H](C(N)=O)C1=Nc2ccccc2N/C1=C\C(=O)c1ccccc1 5644588 LLWOLRSPQGISOD-XSVZSIDJSA-N 377.400 2.616 30 50 GFEA N#Cc1c2c(c(NCCN3CCOCC3)n3c1nc1ccccc13)CCCC2 19808887 JBUXEBPUQKICEF-UHFFFAOYSA-N 375.476 2.982 30 50 GFEA CCC[C@@H](C)C(=O)N1CC[C@]2(C1)c1ncn(C)c1CCN2C(=O)C#CC(C)(C)C 2325777009 YCAGTAOPQXINBS-HXOBKFHXSA-N 398.551 2.718 30 50 GFEA COc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc(Br)c1OC 936850 VOMFWLPLFQMNKA-AWEZNQCLSA-N 393.241 2.936 30 50 GFEA C=CCOc1c(I)cc(CN[C@H](CC)CO)cc1OC 2863719 ZQMQANHRMSCUAH-GFCCVEGCSA-N 391.249 2.725 30 50 GFEA COc1cc2c(cc1-c1cc(-c3cc(C(=O)O)[nH]n3)nc(N)c1C#N)CCC2 71712065 PPNXYMCBQGQMET-UHFFFAOYSA-N 375.388 2.788 30 50 GFEA CCN(C)C[C@@H]1CCN(c2ccc(C#N)c(N3CC[C@H](CN(C)CC)C3)n2)C1 170606597 DBJNYNFAKKSZLL-RBUKOAKNSA-N 384.572 2.509 30 50 GFEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1Br 408486646 TUJFUQHSUIAIIK-KWBADKCTSA-N 383.267 2.562 30 50 GFEA CCOc1c(CNC(=O)N2CCN(c3ccccc3C#N)CC2)cccc1OC 534658109 XGFGUPMJAWMSFY-UHFFFAOYSA-N 394.475 2.997 30 50 GFEA Cc1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)c2ccc(F)cc2n1 82106927 ZPAQZIBORVJWSI-UHFFFAOYSA-N 375.407 2.911 30 50 GFEA Cc1nc(O)c(C#N)c(C)c1CCc1nc(-c2cn(C)nc2C(F)(F)F)no1 293047938 PCGBVUGWJJMLJO-UHFFFAOYSA-N 392.341 2.863 30 50 GFEA Cn1ccnc1CN1C[C@@H](F)C[C@H]1C/N=C(/O)c1cnc([C@@H]2CCCO2)s1 329920019 DQBIBCFWXITKFM-IHRRRGAJSA-N 393.488 2.645 30 50 GFEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)NC3CCC3)nc2c1=O 72423954 FIPRZCFHSQJTDX-UHFFFAOYSA-N 378.432 2.640 30 50 GFEA CC(=O)N(Cc1ccsc1)[C@@H]1CC12CCN(C(=O)c1cc(C#N)c[nH]1)CC2 275574464 GKDBQYRLSGNYNC-GOSISDBHSA-N 382.489 2.991 30 50 GFEA COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)c(OC)c1OC 18266869 YUBGIYOIHRHYCT-MRXNPFEDSA-N 384.436 2.962 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 6786352 SNBIPXLZTFWKPL-KRWDZBQOSA-N 382.372 2.820 30 50 GFEA CCN1CCC[C@@H](CN(C)[C@H](C)/C(O)=N/C[C@H]2CCCO2)[C@@H]1c1cnn(C)c1 328657110 ZZTSGLFMNJUMHS-PIKOESSRSA-N 391.560 2.649 30 50 GFEA O=C(Cn1nc(C(F)F)cc1C(F)F)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455637 HVKUHPXLWYUNMC-GFCCVEGCSA-N 394.222 2.565 30 50 GFEA COc1cc(CN2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)cc(OC)c1OC 82157683 ZRYWMAIUDJEAKP-HNNXBMFYSA-N 395.459 2.821 30 50 GFEA C=C(C)COCCNC(=O)N1CCn2c(nnc2-c2ccc(Cl)cc2)C1 1875278138 CBGGBGBZOHDCFZ-UHFFFAOYSA-N 375.860 2.716 30 50 GFEA COC(=O)c1ccc2ccc(CSc3nc(=O)n4ncc(C#N)c4[nH]3)cc2c1 2325863301 CZAXOHQNIGSYMD-UHFFFAOYSA-N 391.412 2.521 30 50 GFEA C#CCCC1(CCNC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)N=N1 2325891146 TWOYQJGSUSSDPD-UHFFFAOYSA-N 397.504 2.809 30 50 GFEA N#Cc1cccc(S(=O)(=O)NC[C@@H]2CCCN(CCc3ccccc3)C2)c1 670468344 LDWCMOODRPYOPI-FQEVSTJZSA-N 383.517 2.791 30 50 GFEA O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 1179135 XUXJUHUVLJAMKH-QGZVFWFLSA-N 396.355 2.648 30 50 GFEA C=CCN(C(=O)CC(=O)Nc1cc(Cl)ccc1C)[C@@]1(C)CCS(=O)(=O)C1 65396940 PELICQNSHAEILH-SFHVURJKSA-N 398.912 2.569 30 50 GFEA C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 101276262 AMRRUHNLIMXIJD-VLXJIEOASA-N 377.510 2.862 30 50 GFEA O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H]1CCCN(c2cnccn2)C1 426588958 JOFUTRRZPVXZGD-QGZVFWFLSA-N 376.460 2.768 30 50 GFEA Cn1cc(C(F)(F)F)nc1[C@@H]1CCCN(S(=O)(=O)c2ccccc2C#N)C1 482379150 IKUVLHJTEPUMCB-CYBMUJFWSA-N 398.410 2.879 30 50 GFEA CCc1ccccc1NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N 4987756 SFXAQIMXGGACIL-UHFFFAOYSA-N 386.458 2.855 30 50 GFEA N#Cc1ccccc1CN1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CCC1 95520774 VYXIAGACVPDULQ-UHFFFAOYSA-N 389.503 2.957 30 50 GFEA CC1(C)COB(c2ccc(-c3ccc(B4OCC(C)(C)CO4)cc3)cc2)OC1 170162635 NJXUWONHNYJPMY-UHFFFAOYSA-N 378.086 2.890 30 50 GFEA in-vitro COc1ccc2c(c1)OC[C@@H](CNC(=O)c1cccc(C#CC(C)(C)O)c1)C2 1506405884 XLZHWZIWSQCRLZ-QGZVFWFLSA-N 379.456 2.799 30 50 GFEA Cc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)o1 19771825 XFGHOQGIWVXJLX-QFIPXVFZSA-N 396.531 2.779 30 50 GFEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1 239235555 WENBHONYSBZUPR-GMKMDLSASA-N 387.233 2.542 30 50 GFEA CC(=O)N(Cc1ccsc1)[C@@H]1CC12CCN(C(=O)c1ccc(C#N)[nH]1)CC2 275703324 NRJNHUDASLCBNY-GOSISDBHSA-N 382.489 2.991 30 50 GFEA Cc1ccc(S(=O)(=O)OC[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 2169874 QSFWYZTZYVIPGD-OAHLLOKOSA-N 384.475 2.803 30 50 GFEA Cn1cc([C@H]2C(C(=O)c3cccs3)=C(C(F)(F)F)Nc3ncnn32)cn1 20606709 GDGMJPRMIWIBKC-NSHDSACASA-N 380.355 2.787 30 50 GFEA N#CC1(CNC(=O)NCc2ccc(-n3cnc4ccccc43)nc2)CCOCC1 1468386143 NGSJTVHQDALCHL-UHFFFAOYSA-N 390.447 2.540 30 50 GFEA Cn1cc(C#N)cc1C(=O)N1CCC2(CCc3c(O)nc(C(C)(C)C)nc32)CC1 1857717159 MXDDYCGSZIFMQE-UHFFFAOYSA-N 393.491 2.810 30 50 GFEA N#CC1(c2ccc(C(=O)N[C@@H]3C[C@@H](Cn4cc(Cl)cn4)C[C@H]3O)cc2)CC1 1875402734 LYJAQHMTLUWBTG-FSPWUOQZSA-N 384.867 2.661 30 50 GFEA COc1cccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1 6669574 WKKHCDWZDPNDDC-UHFFFAOYSA-N 378.388 2.777 30 50 GFEA COCCOc1ccc(S(=O)(=O)N(CCC#N)c2cccc(OC)c2)cc1 239352750 ADJNDLNELPNTNZ-UHFFFAOYSA-N 390.461 2.829 30 50 GFEA N#Cc1ccc(C2(NC(=O)[C@@H](O)[C@@H](O)c3nc4ccccc4s3)CCC2)cc1 848317638 YNDZCZPMWIMBJK-ZWKOTPCHSA-N 393.468 2.758 30 50 GFEA N#Cc1ccc(CNC(=O)Cn2cc(-c3cccc(Br)c3)nn2)cc1 2325776407 JMFQYBXEINPZSK-UHFFFAOYSA-N 396.248 2.896 30 50 GFEA COc1ccccc1N1CCN([C@H]2CCCN(c3cccc(C#N)n3)C2)CC1 72140223 LMDSIVQSESCKMK-IBGZPJMESA-N 377.492 2.753 30 50 GFEA C=CCn1c(CN2CCC[C@H](c3ccnn3CC(=O)O)C2)nc2ccccc21 426489633 LBHUIUACPVOVOS-INIZCTEOSA-N 379.464 2.883 30 50 GFEA CN(C)c1ccc([C@@H](C#N)NCCN[C@@H](C#N)c2ccc(N(C)C)cc2)cc1 19370465 YHGPKAWZMFDPLO-SZPZYZBQSA-N 376.508 2.827 30 50 GFEA Cc1cccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c1Br 2325863567 ODEYYYAIGSUDGI-UHFFFAOYSA-N 376.239 2.653 30 50 GFEA Cc1c(CN2CCn3nc([C@H](O)Cc4ccccc4)cc3C2)cc(C#N)n1C 221260461 CLYZKVDNYFVNCA-JOCHJYFZSA-N 375.476 2.694 30 50 GFEA CC[C@H](C#N)Oc1cccc(CNc2ncn(C)c(=O)c2Br)c1 2325802024 CBUZZTYKANIAGH-GFCCVEGCSA-N 377.242 2.836 30 50 GFEA O/C(CN1CCN(c2ncccn2)CC1)=N\c1nnc(C2CCCCC2)s1 20534529 GQQQAOSBHHIKDD-UHFFFAOYSA-N 387.513 2.786 30 50 GFEA Cc1nc(NS(=O)(=O)c2cccc3cccnc23)n(-c2ccc(C#N)cc2)n1 225498634 NIDIJAARXCZBKA-UHFFFAOYSA-N 390.428 2.796 30 50 GFEA Cc1nsc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C4(C)C)CC2)c1C#N 294691904 MRDIOXJGTAYGQV-UHFFFAOYSA-N 395.488 2.515 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)NCc2cc3ccc(F)cc3[nH]c2=O)cc1 67982773 PPNUXBHCUQIHNU-UHFFFAOYSA-N 378.403 2.720 30 50 GFEA Cn1cc(-c2cc(C(=O)N3CC[C@]4(B5OC(C)(C)C(C)(C)O5)C[C@@H]4C3)on2)cn1 1776003098 VHUUUDFOXRQDBL-VLIAUNLRSA-N 398.272 2.774 30 50 GFEA O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)N/C(=N/Cc2ccco2)N1 2213245 IILPGPBBAUNANQ-ZDUSSCGKSA-N 381.219 2.559 30 50 GFEA C#CCN(CC=C)Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1 19838875 DHJGXRCMYSRABV-UHFFFAOYSA-N 385.533 2.929 30 50 GFEA CCn1ccc(C(=O)N2CCC[C@@H](COc3ccc(C#N)cc3OC)C2)cc1=O 1857735418 DFDNFPPHCMHNOP-QGZVFWFLSA-N 395.459 2.680 30 50 GFEA CCOC(=O)c1c(NC(=O)N2CCC(n3cc(C)cn3)CC2)c(C#N)cn1CC 2325753030 VNNCWYYIOSTBFI-UHFFFAOYSA-N 398.467 2.930 30 50 GFEA Cc1ccc(S(N)(=O)=O)cc1C(=O)N(CC#Cc1ccccc1)CC(C)C 55042327 XIRKFMZLWQNXAE-UHFFFAOYSA-N 384.501 2.792 30 50 GFEA COc1ccc(C=NNc2nnc3c(n2)[nH]c2ccccc23)c(C(=O)O)c1OC 252679152 IOANHMBLSMAYNZ-UHFFFAOYSA-N 392.375 2.668 30 50 GFEA C=CCN1C(=O)/C(=C/c2c(OC)ccc3ccc(OC)cc23)C(=O)NC1=S 1153176 NAEDSDFAVRFGMP-LFIBNONCSA-N 382.441 2.670 30 50 GFEA N#Cc1cc(C(=O)Nc2cccc(CN3CCCS3(=O)=O)c2)ccc1Cl 1278861860 PPWWRELPXHYRNO-UHFFFAOYSA-N 389.864 2.999 30 50 GFEA C[C@H](/C(O)=N/C[C@@H]1CCCO1)N(C)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1 328633707 MELPXSTYIKFLHM-RDBSUJKOSA-N 388.434 2.920 30 50 GFEA CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21 1152542 ZZSCBMLJMLQWBJ-FUTAKVPZSA-N 376.206 2.879 30 50 GFEA N#Cc1ccc(C(=O)N2CCC(C3(NC(=O)[C@H]4CCCC45CC5)CC3)CC2)[nH]1 2325794836 SVNGPQQDYDIGSM-QGZVFWFLSA-N 380.492 2.968 30 50 GFEA Cc1ncccc1O[C@@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)C1 328619167 FPOUFKQBRAZRSY-OAHLLOKOSA-N 377.853 2.757 30 50 GFEA C[C@@H](C(=O)N(C)CCC#N)N1CCO[C@@H](c2ccc(Br)cc2)C1 195674978 RPWIWCKAKLRISB-XJKSGUPXSA-N 380.286 2.583 30 50 GFEA Cc1cc(C#N)c(N2CC[C@@H](O)[C@]3(CCCN(C(=O)c4ccoc4)C3)C2)nc1C 1857684577 SWZJAKXBDYUMJN-DENIHFKCSA-N 394.475 2.657 30 50 GFEA C=CCOCC(=O)N1CC[C@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1 952893123 HKJNCCAFRTTWSH-KRWDZBQOSA-N 381.354 2.972 30 50 GFEA Cc1c(NC(=S)N/N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C 8829873 OHDZQVXPWCXBMO-UDWIEESQSA-N 381.461 2.511 30 50 GFEA CC(C)c1nnc2n1CCN(S(=O)(=O)c1ccc(Cl)c(C#N)c1)[C@H]2C 190573894 UBKHYZQZCSWQSM-NSHDSACASA-N 379.873 2.692 30 50 GFEA N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(N)cc1 38331604 LSFOZQQVTWFMNS-UHFFFAOYSA-N 387.403 2.877 30 50 GFEA in-vivo N#Cc1nc(N2CCC[C@H](c3[nH]ncc3CN3CCOCC3)C2)ccc1Cl 275603251 KZPWQSAWJNTGPX-AWEZNQCLSA-N 386.887 2.546 30 50 GFEA C=CCn1c(=O)c2ccccc2n2c(SCc3ncnn3CCC)nnc12 225725920 ZDQSIRIRSXAAGZ-UHFFFAOYSA-N 381.465 2.524 30 50 GFEA C#CCCC1(CCNC(=O)[C@H]2CN(Cc3ccccc3)C[C@@]23CCOC3)N=N1 2325891344 AWBIEBYMIYANRG-TZIWHRDSSA-N 380.492 2.607 30 50 GFEA O/C(=N/Cc1nnc2n1CCC2)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1 328604893 LSDFYMTXLLZNCB-KXBFYZLASA-N 396.426 2.783 30 50 GFEA C=CCOc1ccccc1/C=C1/SC(=S)N(CN2CCOCC2)C1=O 19798715 LVZWRFPQKQMZQZ-FOWTUZBSSA-N 376.503 2.742 30 50 GFEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]1Cc3ccccc3CN1CC)CC2 91461383 CKPRPOGYWZPDHJ-OAQYLSRUSA-N 395.547 2.850 30 50 GFEA Cc1ccc(S(=O)(=O)OCCO[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1 263623940 LZHGANPAYCORSP-HNNXBMFYSA-N 385.482 2.726 30 50 GFEA O=C(CON=C1CCCCCC1)N1CC[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]2C1 2325780163 LWHRTLBGYCWEBF-KGLIPLIRSA-N 389.418 2.582 30 50 GFEA C=CCn1c(=O)c2c(nc3n([C@H](C)c4ccccc4)c(C)c(C)n23)n(C)c1=O 8706299 RJZBCKFNNCRHJK-OAHLLOKOSA-N 377.448 2.562 30 50 GFEA CC(C)(C)c1noc(-c2ccccc2/C(O)=N/[C@@H]2CCCS(=O)(=O)C2)n1 329342012 PKWUYDONQGWADM-GFCCVEGCSA-N 377.466 2.916 30 50 GFEA N#Cc1ccc(N2CCC[C@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)nc1 1857668889 ZNBLNCYEGRATRP-QFIPXVFZSA-N 384.443 2.995 30 50 GFEA CS/C(NB(c1ccccc1)c1ccccc1)=C1/C(=O)C=C(N(C)C)C=C1C 195798004 LRVFQSZLMDVMHE-GHVJWSGMSA-N 388.345 2.931 30 50 GFEA CS/C(=N\N1CCN([N+](=O)[O-])CC1)c1ncc(C(F)(F)F)cc1Cl 261494724 AKCZFHGZLFLTDU-WQRHYEAKSA-N 383.783 2.588 30 50 GFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC(C)CC2)c1=O 14995293 ZVFXBKXJGAGWEM-UHFFFAOYSA-N 393.487 2.685 30 50 GFEA N#Cc1cccnc1N1C[C@@H]2[C@H](CNC(=O)CC3CCCC3)[C@H]3CC[C@]2(C1)O3 1875241427 RSGIXEZQEMIGFF-JZJXAQOMSA-N 380.492 2.634 30 50 GFEA CC(C)(C)OC(=O)N1CC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 309868337 OQOYMXJORZTQKS-UHFFFAOYSA-N 375.274 2.984 30 50 GFEA CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3)[C@H](CCO)C2)cc1 36385667 UNWQKFBEZBYDFT-XMMPIXPASA-N 392.543 2.878 30 50 GFEA Cc1ccc(C)c(OCCC(=O)NS(=O)(=O)c2cccc(F)c2C#N)c1 160089265 LVJVQCGMYSKDQQ-UHFFFAOYSA-N 376.409 2.588 30 50 GFEA O=[S@@+]1(O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(Br)cc1Cl 334158665 ZWEPATAURALTRK-WCBMZHEXSA-P 382.712 2.520 30 50 GFEA N#Cc1ccnc(N2CC[C@@H](O)[C@]3(CCCN(C(=O)c4cccc(F)c4)C3)C2)c1 1857682739 MLQSIQJMCNWWHR-DENIHFKCSA-N 394.450 2.586 30 50 GFEA CCC[C@@H](C)C(=O)N1CC[C@@]2(C1)c1ncn(C)c1CCN2C(=O)C#CC(C)(C)C 2325777011 YCAGTAOPQXINBS-UZUQRXQVSA-N 398.551 2.718 30 50 GFEA COc1c(C#N)cccc1CN1C[C@H](CC(=O)N[C@@H](C)C2CC2)OCC12CCC2 2325785434 YLXVGURTEXYLSC-JXFKEZNVSA-N 397.519 2.995 30 50 GFEA N#CCCOCCN1CC[C@@](c2nc(-c3ccncc3)no2)(C(F)(F)F)C1 952892236 LZESZZOGXHYVAO-MRXNPFEDSA-N 381.358 2.568 30 50 GFEA COc1c(C#N)cccc1CN1C[C@@H](CC(=O)N[C@@H](C)C2CC2)OCC12CCC2 2325785435 YLXVGURTEXYLSC-OXJNMPFZSA-N 397.519 2.995 30 50 GFEA COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1nc(C)ccc1C#N)C2 95364194 ZEJRKSOEVMBBFR-SJBKTWHCSA-N 384.524 2.606 30 50 GFEA CN[C@@H]1CCCN(c2c(F)cc3c(c2OC)[C@@H](C2CC2)C=C(C(=O)O)C3=O)C1 216142005 OUNHCDCIRUTXPN-CHWSQXEVSA-N 388.439 2.723 30 50 GFEA Cc1noc(CC/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)n1 328602983 DPEFESXAKFOSJO-PKOBYXMFSA-N 381.436 2.900 30 50 GFEA N#Cc1cccc(CN2CC[C@H]3[C@@H]2CC(=O)N3Cc2ccccc2-n2cncn2)c1 1857692212 UONYHXGKSNBZEM-VXKWHMMOSA-N 398.470 2.514 30 50 GFEA C[C@@H]1C[C@@](C)(C(=O)N2CCN(c3c(C#N)cnc4ccccc34)CC2)CCO1 1875306979 RSGWUTYXOQWLHE-ZHRRBRCNSA-N 378.476 2.960 30 50 GFEA Cc1ccc(C)c(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)c1 4987755 RQYFXSKVQFJIJY-UHFFFAOYSA-N 386.458 2.910 30 50 GFEA COc1ccc(-c2n[nH]c3c2[C@@H](c2cc(C#CCO)cs2)CC(=O)N3)cc1 65496266 BLVJHOBPHCSDDB-OAHLLOKOSA-N 379.441 2.965 30 50 GFEA CC(C)CN(C)CCN1CC2(CCN(Cc3ccccc3C#N)CC2)OC1=O 72424617 XGUCXDIEUCXWCO-UHFFFAOYSA-N 384.524 2.933 30 50 GFEA Cc1ccc(-c2cc(C(=O)N[C@@H]3CNC[C@@H]3C#N)c3cnn(C(C)C)c3n2)cc1 844194431 HOGFKVMKKVMRNK-OXJNMPFZSA-N 388.475 2.829 30 50 GFEA C[C@H](/C(O)=N/C[C@@H]1CCCO1)N(C)C[C@H]1CCc2nc(C(F)(F)F)cn2C1 328633706 MELPXSTYIKFLHM-MCIONIFRSA-N 388.434 2.920 30 50 GFEA Cn1ncc2cc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)ccc21 299798077 OZDTWIJEMJUGCH-UHFFFAOYSA-N 375.436 2.630 30 50 GFEA C#CCOc1c(Cl)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC 16213746 ZLELXFWIDYGVFB-ZROIWOOFSA-N 378.837 2.857 30 50 GFEA COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)cc(Br)c1O 5543950 QGCJOGZZTICXPQ-AYSLTRBKSA-N 397.176 2.945 30 50 GFEA CCN1CCC[C@@H](CN(C)[C@H](C)/C(O)=N/C[C@@H]2CCCO2)[C@@H]1c1cnn(C)c1 328657109 ZZTSGLFMNJUMHS-LCLWPZTBSA-N 391.560 2.649 30 50 GFEA COc1ccccc1N1CCN([C@H]2CCCN(c3ncccc3C#N)C2)CC1 72157197 WJIHBSRTWYLCRM-IBGZPJMESA-N 377.492 2.753 30 50 GFEA CNC(=O)c1ccc([C@H]2CCCCN2CC(=O)N(C)C2(C#N)CCCCC2)n1C 328626049 DTOXSWGRGBMPTB-GOSISDBHSA-N 399.539 2.597 30 50 GFEA C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1 19944150 VVVOIIIJGJLWHT-INIZCTEOSA-N 396.535 2.724 30 50 GFEA COC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\C(C)=O)NC3=O)c2C)cc1 1005155 HTMZIWYGQUCFPL-YVLHZVERSA-N 397.456 2.987 30 50 GFEA COc1cc(CN2CCC(C#N)CC2)ccc1OC[C@H](O)CN(C)C(C)C 95509903 BAQPAASEASCOEQ-LJQANCHMSA-N 375.513 2.511 30 50 GFEA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C#N)N2C=Cc4ccccc4[C@@H]32)cc1 245310415 JDGYWSRGMRECGK-TUFLPTIASA-N 399.406 2.651 30 50 GFEA Cn1nc(C(=O)N2CCC[C@@H]3CN(c4ccc(C#N)nc4)CC[C@H]32)cc1C1CC1 1775998130 SRNYJYAKWPONAL-OXQOHEQNSA-N 390.491 2.695 30 50 GFEA COCCN(Cc1ccc(C#N)cc1)C(=O)c1c2c(nn1C)[C@H](C)O[C@H](C)C2 1875314690 MPFILSHFGNSIBZ-CABCVRRESA-N 382.464 2.603 30 50 GFEA C=CCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc21 100627533 SLAMONBSAAHLEI-UHFFFAOYSA-N 391.475 2.686 30 50 GFEA CC1(C)OB(C2=CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)OC1(C)C 1776007803 XNFCAUGNTGFYPR-UHFFFAOYSA-N 377.315 2.854 30 50 GFEA Cn1cc(N2CCC[C@H](O/N=C/c3ccc(Br)cc3)C2=O)cn1 170642560 YMGCEHDEAAKWNG-OMPOGXFXSA-N 377.242 2.729 30 50 GFEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(C)CCCC)C2 14539654 HFQZDAIYWGRHRQ-MRXNPFEDSA-N 376.570 2.847 30 50 GFEA Cc1c(S(=O)(=O)N2CCN(C3CC3)C[C@@H]2C)sc2ccc(C#N)cc12 2356157102 FBKLXLWQHLQGND-LBPRGKRZSA-N 375.519 2.939 30 50 GFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1 217656056 ZZJHGLUCZPHJDO-HNNXBMFYSA-N 380.352 2.923 30 50 GFEA biogenic N#Cc1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 35622992 OGCPDJQTQXENNG-UHFFFAOYSA-N 380.473 2.802 30 50 GFEA N#Cc1cc(CNS(=O)(=O)[C@H]2C[C@@H]2c2ccccc2Br)ccn1 1875362379 CAGSWPWDOXRJHT-ZBFHGGJFSA-N 392.278 2.691 30 50 GFEA O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O 95719241 QYCPVKMFWNBDPV-UHFFFAOYSA-N 390.076 2.967 30 50 GFEA in-vitro COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1[N+](=O)[O-] 2824925 FIIQYUACUGTTFC-KEBDBYFISA-N 396.432 2.623 30 50 GFEA CN1CCC(N(C)C(=O)CC[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)CC1 12442325 WOSNIHTTYZLPSV-OAQYLSRUSA-N 395.547 2.610 30 50 GFEA COc1cccc(C(=O)NC[C@H]2CCCN(c3cccc(C#N)n3)C2)c1OC 95500321 CQUGTMGPGXFYTI-OAHLLOKOSA-N 380.448 2.617 30 50 GFEA CSc1ccc2cc(CN3CCC[C@@](C)(C#N)C3)c(=O)n(CC(=O)O)c2c1 534629404 OLPUOCNROZZDBW-FQEVSTJZSA-N 385.489 2.934 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCCN(Cc3cccnc3)C2)c1 1506417991 PXWATLOCDKLGES-OAQYLSRUSA-N 377.488 2.598 30 50 GFEA Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(CCCn4ccnc4)C3)CC2)n1 91635698 BNGSMRIKLKQYGU-UHFFFAOYSA-N 392.507 2.758 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1 17748463 SYDHYLBZTDXEHJ-SFHVURJKSA-N 382.416 2.623 30 50 GFEA C#CCCC1(CCNC(=O)C[C@@H]2Cn3nc(-c4ccccc4)cc3NC2=O)N=N1 2325893604 IQLAFEZUSFXHHP-MRXNPFEDSA-N 390.447 2.590 30 50 GFEA Cc1ccc(Oc2ncccc2CNC(=O)c2cc(C#N)c(O)nc2C)cn1 67855867 SMQJYYVUIRFTNF-UHFFFAOYSA-N 375.388 2.788 30 50 GFEA C#CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1OCC 2826952 LZPUMCCZOKFSPP-RVDMUPIBSA-N 391.470 2.773 30 50 GFEA Cn1nc(C(=O)N2CCC[C@H]([C@H](O)c3ccc(F)c(C#N)c3)C2)c2c1CCCC2 2325810855 JXBFVYXEEUBYAR-YCRPNKLZSA-N 396.466 2.895 30 50 GFEA C=CCc1cccc2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)oc12 1059227 LDZKZEGERQWIPV-UHFFFAOYSA-N 392.411 2.713 30 50 GFEA aggregator C#CCCC1(CCC(=O)N2CCO[C@H]3CCN(Cc4ccccc4)C[C@H]32)N=N1 2325886744 HICUAZUKLXIJBK-UXHICEINSA-N 380.492 2.844 30 50 GFEA C#CCCC1(CCC(=O)N[C@@H](CC(=O)OC)c2ccc(OC)cc2OC)N=N1 2325891779 OQDNSUVNEPQDNN-INIZCTEOSA-N 387.436 2.780 30 50 GFEA C#CCCC1(CCC(=O)Nc2ccc(CC(=O)N3CCN(CC)CC3)cc2)N=N1 2325892635 UWUYZPKGUGHLPB-UHFFFAOYSA-N 395.507 2.687 30 50 GFEA CCOC(=O)COc1c(OC)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(C)=O 4196584 BAJCIAHNYFNFMC-MRXNPFEDSA-N 396.827 2.507 30 50 GFEA Cc1ncccc1O[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1 328640541 XKVXLZFEKBXWIK-CQSZACIVSA-N 377.853 2.757 30 50 GFEA Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)c1Cl 2797206 ZRDKJSXFXXLSFH-UHFFFAOYSA-N 379.898 2.931 30 50 GFEA C=CCn1cc(C(=O)N2CCC3(CC2)C[C@H]3N(Cc2ccsc2)C(C)=O)nn1 952886899 GETNIJMOLDJNOF-GOSISDBHSA-N 399.520 2.569 30 50 GFEA C=C(C)[C@H](CC(=O)NS(=O)(=O)c1cc(Br)cs1)OCC 806096112 IFFNCHBLRFNUDB-JTQLQIEISA-N 382.301 2.687 30 50 GFEA N#Cc1ccc(Cn2cc(NC(=O)NC[C@H]3Cc4ccccc4CN3)cn2)cc1 2325859534 AFPLZMVGGHKPRF-HXUWFJFHSA-N 386.459 2.639 30 50 GFEA C=CCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(/C=C/C(=O)O)cc1 2674827 VAIKOWDWXAKPLX-LFYBBSHMSA-N 387.413 2.864 30 50 GFEA C#CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OC 3462660 RMHILDDQFGOHCU-WQLSENKSSA-N 395.278 2.547 30 50 GFEA COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1 8914995 UXRVEIZOMJYQFR-SFHVURJKSA-N 384.432 2.737 30 50 GFEA Cc1cc(N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)nc(C)c1C#N 91626361 ZQXZCSXNORVNOV-SFHVURJKSA-N 382.508 2.958 30 50 GFEA Cc1c(CNCc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc(C#N)n1C 121867922 IEHSUUKHFDAQKJ-HZPDHXFCSA-N 380.492 2.744 30 50 GFEA C[C@@H](Nc1ccc2c(c1)N(C)C(=O)CO2)C(=O)Nc1sc2c(c1C#N)CCC2 170644486 BJINRMNNENCDHA-LLVKDONJSA-N 396.472 2.903 30 50 GFEA C[C@H](N=c1[nH]c2c(cc1C#N)C(=O)CCC2)C1CCN(CC(F)(F)F)CC1 1875287028 SCPWYXJBDDEGOI-LBPRGKRZSA-N 380.414 2.969 30 50 GFEA CC(C)N(CCCNC(=O)c1nc[nH]c2nccc1-2)C(=O)C[C@@H]1CC[C@H](C#N)C1 1875352686 ACKTUWLPPJBDDM-CVEARBPZSA-N 396.495 2.596 30 50 GFEA C#CCCC1(CCC(=O)N[C@H](CC(=O)OC)c2ccc(OC)cc2OC)N=N1 2325891780 OQDNSUVNEPQDNN-MRXNPFEDSA-N 387.436 2.780 30 50 GFEA CN(C)c1nc(-c2cccnc2)nc2c1CCN(C(=O)c1ccccc1C#N)C2 71754679 YBCOEOLOTATSLY-UHFFFAOYSA-N 384.443 2.675 30 50 GFEA C=CCOc1ccc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(C)=O)cc1 91779203 KUZMXPWLZIYEAZ-UHFFFAOYSA-N 380.492 2.870 30 50 GFEA Cc1cccc(S(=O)(=O)NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)c1C#N 328643788 YXKYINJTKKKSGO-LBPRGKRZSA-N 398.410 2.623 30 50 GFEA COc1ccc(-c2ccnc(C3CCN(C(=O)[C@H](N)CCCC#N)CC3)n2)cc1 952893161 GGOIQTPPQDPYDB-LJQANCHMSA-N 393.491 2.879 30 50 GFEA C=C(C)CN(CC)[C@@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 14748318 KISCTZYPCBWGSC-GOSISDBHSA-N 388.556 2.767 30 50 GFEA COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccco3)CC2)o1 6697056 QMNZOXDGZRWFLS-UHFFFAOYSA-N 378.388 2.777 30 50 GFEA COc1ccc2c(c1)CCC/C2=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 13322098 PYKBXOQNNYYWSE-XUTLUUPISA-N 387.461 2.673 30 50 GFEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1 91817923 OFMPWQQVNZXOCJ-QFIPXVFZSA-N 393.443 2.769 30 50 GFEA CC(C)(C#N)c1ccc([C@@H](C(=O)O)N2CCN(Cc3ccccn3)CC2)cc1 95371937 LIYLMTKAUBJRCR-FQEVSTJZSA-N 378.476 2.826 30 50 GFEA C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)NC1CCCCC1 2709277 OOPHCOPSJMRTPI-UHFFFAOYSA-N 392.554 2.635 30 50 GFEA Cn1cc(CN[C@@H]2C[C@@H](Cn3ccnc3-c3ccccc3)C[C@H]2O)cc1C#N 1875398763 DRKVSTFYIYZIOI-MAODMQOUSA-N 375.476 2.690 30 50 GFEA N#Cc1ccnc(N2CCC(C3CCN(C(=O)c4cnccn4)CC3)CC2)c1 1857723016 SYBPVKJLSJRBQA-UHFFFAOYSA-N 376.464 2.512 30 50 GFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccco1 13124736 YRMRMVCNOWEVIJ-SFHVURJKSA-N 398.415 2.538 30 50 GFEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(OCC(N)=O)c2)CC(=O)O3)C1=O 217652595 RCCLTRZMLSGDCU-OAHLLOKOSA-N 393.395 2.861 30 50 GFEA biogenic CC(C)(C)OC(=O)N1CCC[C@@H](C(O)=NN=C(O)c2cnn3cccnc23)C1 328589782 BUQSIEQSEUQMEH-GFCCVEGCSA-N 388.428 2.553 30 50 GFEA Cn1nc(C(=O)N2CCC[C@H]([C@@H](O)c3ccc(F)c(C#N)c3)C2)c2c1CCCC2 2325810852 JXBFVYXEEUBYAR-BTYIYWSLSA-N 396.466 2.895 30 50 GFEA C#CCN(C)CCCNC(=O)N1CCC(c2nccc(-c3ccccc3)n2)CC1 952892240 MAJKSQHSDSTEIQ-UHFFFAOYSA-N 391.519 2.988 30 50 GFEA Cc1nn(C)c(N2CCN(C(=O)[C@H](Cc3ccccc3)C3CC3)CC2)c1C#N 1875274342 PVCDVOYYGWJJIM-LJQANCHMSA-N 377.492 2.518 30 50 GFEA COc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N 5318713 DNVOUTWKNAUUKG-UHFFFAOYSA-N 388.343 2.923 30 50 GFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 19788244 LQVAYIMSIZSHKH-GOSISDBHSA-N 395.415 2.735 30 50 GFEA C=CCC[C@H](CN(C)C1CCN(C)CC1)Oc1cc(-n2cccn2)nc(C)n1 67431871 WESIFVVDLODWKS-LJQANCHMSA-N 384.528 2.710 30 50 GFEA N#Cc1c(SCC(=O)Nc2ccc(F)c(F)c2)sc2c(=O)[nH]c(O)nc12 4987722 LYLVDGJBSKFNGF-UHFFFAOYSA-N 394.384 2.571 30 50 GFEA C[C@H](c1ccc(F)cc1)N1CC[C@@H](N2CCN(c3ccc(C#N)cn3)CC2)C1=O 293419829 IPSUVPLJBOVFCQ-OXQOHEQNSA-N 393.466 2.576 30 50 GFEA N#Cc1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)sc2c1CCCCCC2 8607057 ZSJZMRMJGIXWMO-UHFFFAOYSA-N 389.506 2.675 30 50 GFEA COC(=O)c1cnn(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1C(C)(C)C 170004808 AMYIJLQIMWGKOZ-UHFFFAOYSA-N 385.273 2.651 30 50 GFEA C[C@H](CC(=O)c1ccc(F)cc1)C(=O)N1CCN(Cc2cncc(C#N)c2)CC1 1875308542 KHJBWOHSANZCKM-MRXNPFEDSA-N 394.450 2.646 30 50 GFEA CC1(C)OB(C2CCN(C(=O)N[C@H]3CCN4CCCC[C@H]34)CC2)OC1(C)C 1875389763 CTTBLDYIXYFJAK-DLBZAZTESA-N 377.338 2.881 30 50 GFEA COc1ccccc1CCC(=O)N1CC(=O)N(c2ccc(C#N)cc2)C[C@@H]1C 82160479 ZROGUQINNHHOAP-INIZCTEOSA-N 377.444 2.763 30 50 GFEA CN1CCN(C(O)=Nc2nc3c(s2)CCCC3)C[C@@H]1c1nc(C2CC2)no1 328954116 MTBFRSRGPQFAQA-CYBMUJFWSA-N 388.497 2.817 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)o1 1506411609 ZYSCXRUWWMTKJR-UHFFFAOYSA-N 394.471 2.958 30 50 GFEA C=CCC(C)(C)CN1C[C@@H]2[C@H](CNC(=O)c3cn(C)nc3C)[C@H]3CC[C@]2(C1)O3 1857730093 YGCAPOZTGJAHTG-OSGXGRJZSA-N 386.540 2.540 30 50 GFEA Cc1ccc(S(=O)(=O)NCC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 3086385 IUYWJOVYLNAPHD-INIZCTEOSA-N 397.518 2.766 30 50 GFEA N#Cc1cccc(OCCCCC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1 124218341 RTVURRPOXVDZCN-UHFFFAOYSA-N 377.404 2.721 30 50 GFEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1OC 3005035 VBZCDTXMYLWFOB-SFQUDFHCSA-N 392.411 2.922 30 50 GFEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccco3)NC2=O)cc1 5565209 AADXFCCTAUJOAT-BKQORJHRSA-N 386.433 2.629 30 50 GFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O 11789075 SPNLFIQCJMWZOH-JOCHJYFZSA-N 399.491 2.581 30 50 GFEA C#C[C@](C)(O)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)n2c(=O)c3ccccc3c(=O)n21 13549280 NZZNTRXWOXNNDD-NMNUPHIUSA-N 378.472 2.954 30 50 GFEA CC#CC(=O)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55281795 RWDIYWUSHAUKTI-GOSISDBHSA-N 379.426 2.842 30 50 GFEA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccco2)C(C#N)(C#N)[C@H]1c1ccco1 229977793 NMMIFVVJLCKHHO-KBMXLJTQSA-N 396.355 2.561 30 50 GFEA CCN1CCC[C@@H](CN(C)/C(O)=N/CC[C@H]2CCCO2)[C@@H]1c1cnn(C)c1 328632791 SEVPUEXHIFONFK-QXAKKESOSA-N 377.533 2.608 30 50 GFEA CC(C)N(CCCNC(=O)c1nc[nH]c2nccc1-2)C(=O)C[C@@H]1CC[C@@H](C#N)C1 1875352688 ACKTUWLPPJBDDM-HZPDHXFCSA-N 396.495 2.596 30 50 GFEA CCCCCCCCCn1c(S[C@H](C)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C 2908151 IMLWZFAABRCTJI-GFCCVEGCSA-N 396.513 2.739 30 50 GFEA COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 6786220 MPETWXOICJOTCE-LJQANCHMSA-N 397.427 2.929 30 50 GFEA CCN1CCC[C@@H](CN(C)C/C(O)=N/[C@](C)(C#N)C2CC2)[C@@H]1c1cnn(C)c1 328625620 DJBWMHHPEQSJQO-ZLGUVYLKSA-N 386.544 2.774 30 50 GFEA N#Cc1ccccc1CN1CCN(Cc2cc(=O)c3cc(F)ccc3[nH]2)CC1 91587098 AWZLWTUOJBCHHI-UHFFFAOYSA-N 376.435 2.857 30 50 GFEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC([C@H](O)c3ccccn3)CC2)c1 952986761 GGZDVHAIPFZVBY-NRFANRHFSA-N 378.472 2.790 30 50 GFEA N#Cc1ccc(N2CCN(C(=O)CSC[C@@H]3CCCCO3)CC2)c(F)c1 170775235 JIDVEINIACBWDT-INIZCTEOSA-N 377.485 2.648 30 50 GFEA Cc1noc(COc2ccc(C(=O)N[C@@H]3CCc4cc(C#N)ccc43)cn2)n1 861383832 PHQXJZZCGICJOI-QGZVFWFLSA-N 375.388 2.641 30 50 GFEA N#CC1CCN(C(=O)[C@H]2CCCN(C3CCN(Cc4ccncc4)CC3)C2)CC1 71767896 HBVXDMMFOOFDSZ-NRFANRHFSA-N 395.551 2.520 30 50 GFEA COc1cc(OC)cc(C(=O)NC[C@@H]2CCCN(c3ncccc3C#N)C2)c1 95511568 FDTVTACQUZEABS-HNNXBMFYSA-N 380.448 2.617 30 50 GFEA Cc1cc(OCC(=O)O/N=C(\N)c2ccccn2)c(C)cc1Br 4832871 CEKLQAXNHKNDJB-UHFFFAOYSA-N 378.226 2.703 30 50 GFEA C=CCn1c(SCC(=O)NCCOc2ccccc2)nc2ccccc2c1=O 5065707 XGEMGDUNRHCXPL-UHFFFAOYSA-N 395.484 2.870 30 50 GFEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCO)cc1OC 9110204 KLRPNKULBJOGEN-LJQANCHMSA-N 397.427 2.665 30 50 GFEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCCCOCC)C2 14740876 MQOWNMCNAJSYCZ-GOSISDBHSA-N 388.556 2.959 30 50 GFEA CCN1CCC[C@@H](CN(C)C/C(O)=N/Cc2cccnc2)[C@@H]1c1cnn(C)c1 328655190 YCVNNULVZQNYIQ-GHTZIAJQSA-N 384.528 2.677 30 50 GFEA COc1ccc(NC(C)(C)C(=O)NC2CCN(c3ncccc3C#N)CC2)cc1 1506403893 VAGCINTXROITDT-UHFFFAOYSA-N 393.491 2.938 30 50 GFEA C[C@@H]1CN(C(=O)N2CC[C@H](B3OC(C)(C)C(C)(C)O3)C2)CCN(C2CC2)C1 1776007532 KANOXNVXRUMTFI-HOTGVXAUSA-N 377.338 2.691 30 50 GFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)n[nH]c21 1875289036 QDLIUBMHIZRPRQ-CABCVRRESA-N 379.464 2.656 30 50 GFEA CCOC(=O)COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1 4856909 GZTYDUZUILHSIO-NRFANRHFSA-N 394.427 2.983 30 50 GFEA CC(C)(C)CS(=O)(=O)NC(=O)c1ccc(COc2ccc(C#N)cc2)o1 112762542 HBNUSUHFDDLXME-UHFFFAOYSA-N 376.434 2.836 30 50 GFEA NC1=C(c2ccccc2)C(=O)CN1NC(=O)COc1ccccc1-c1ccccc1 3253505 NRYGNAQKKSQRRJ-UHFFFAOYSA-N 399.450 2.976 30 50 GFEA CC(C)(C)CC(=O)N1CSC[C@@H]1/C(O)=N/C[C@@H]1CCC2(CCOCC2)[C@@H]1O 328716932 UHFFYKAFSVRYEY-ZMSDIMECSA-N 398.569 2.848 30 50 GFEA C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 55343659 XNTJBIULLQALOE-GOSISDBHSA-N 381.542 2.644 30 50 GFEA N#Cc1ccc(-c2ccc(C(=O)NCCCN3CCCC[C@@H]3CO)cc2)cn1 426510117 KJHJHKFKBZGULQ-OAQYLSRUSA-N 378.476 2.587 30 50 GFEA COc1nccc(N[C@@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)c1C#N 92037865 XIBPNLKJRBNEPO-QGZVFWFLSA-N 394.479 2.714 30 50 GFEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)Nc1cccc(CC)c1)CCN2C 92028673 LUHVBUUZWFXDSS-JOCHJYFZSA-N 384.524 2.966 30 50 GFEA N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 5059885 ZEGWYMZLIHCZMM-UHFFFAOYSA-N 385.807 2.580 30 50 GFEA C[C@@H]1CN(C(=O)Nc2ccc(-n3cc(C#N)cn3)cc2)CCN1c1ccncc1 2325860037 VKJWIBCUMMABGH-MRXNPFEDSA-N 387.447 2.882 30 50 GFEA Cn1cc(N2CCC[C@H](O/N=C/c3ccccc3Br)C2=O)cn1 170642548 RXUQSVBZGKOJLC-OMPOGXFXSA-N 377.242 2.729 30 50 GFEA Cc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2n1S(=O)(=O)c1ccccc1 198020184 DPHLUTRCGGQLQT-UHFFFAOYSA-N 398.293 2.881 30 50 GFEA Cc1nc(C)c(NC(O)=Nc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)s1 329769814 IEOUHJRHKWJYQG-LBPRGKRZSA-N 383.499 2.590 30 50 GFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCN(Cc3ccccc3F)CC2)o1 952977071 RZGBYXQNEXGHMU-UHFFFAOYSA-N 384.451 2.889 30 50 GFEA Cc1c(S(=O)(=O)N2CCN(C3CC3)C[C@H]2C)sc2ccc(C#N)cc12 2356157101 FBKLXLWQHLQGND-GFCCVEGCSA-N 375.519 2.939 30 50 GFEA