smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(OCCOc2c(Cl)cc(/C=N/NC(N)=S)cc2Cl)cc1 2970392 BURQUISWCDKGNW-UFFVCSGVSA-N 398.315 3.927 30 50 GHEA O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(I)cc1 5066772 FSMDBCUVYFAAET-LREOWRDNSA-N 378.165 3.916 30 50 GHEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N 13154434 XJNIDPXCCOSCQA-WDSOQIARSA-N 397.573 3.785 30 50 GHEA CSc1ccc(CN(CCO)Cc2ccc(C#CC(C)(C)O)s2)cc1 55392797 SMNYYFKHOHCIOV-UHFFFAOYSA-N 375.559 3.587 30 50 GHEA Cn1cc(CN2CC3(CCOCC3)[C@@H]3CCC[C@@H]32)c(-c2ccc(C#N)cc2)n1 333495888 BZFKAVBHINPCIB-RTWAWAEBSA-N 376.504 3.740 30 50 GHEA CC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2c(C)nc(S)c(C#N)c2C[C@@]1(C)O 1857795506 RACNQDPTUCTMMR-QWFCFKBJSA-N 386.904 3.848 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2ccccc2c1=O 808317 IASHHDAZCXYSQU-UHFFFAOYSA-N 395.484 3.630 30 50 GHEA COc1ccc(Br)cc1[C@@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 4912427 ZQVDRYHXBKXFAR-LBPRGKRZSA-N 378.266 3.704 30 50 GHEA C=CCOc1cccc(C(=O)N2CC[C@]3(OC)CC[C@H](OCC4CC4)C[C@H]23)c1 426431130 SZLKKTYVMVKYBM-QNWVGRARSA-N 385.504 3.830 30 50 GHEA Cc1ccc([C@@]23C[C@@H]2CN(Cc2cn(CCC#N)nc2-c2ccncc2)C3)cc1 2325779504 KLTJJMSUTHNLFB-VWNXMTODSA-N 383.499 3.941 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 4065972 NUMVQQDOQISCKI-OAQYLSRUSA-N 383.488 3.797 30 50 GHEA COc1cccc(NC(=O)CCC2CCN(C(=O)C#Cc3ccccc3)CC2)c1 14957118 FTZSRTPPVYTNHE-UHFFFAOYSA-N 390.483 3.704 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(Oc3ccnc(C(=O)O)c3)cc2)N=N1 952876137 BPMZUHYQUHIBHD-UHFFFAOYSA-N 378.388 3.866 30 50 GHEA N=C(O)c1cnn2c1C[C@H](C/N=C(/O)CCc1ccc(C(F)(F)F)cc1)CC2 328602308 BAKPPUWEIIAZCL-CYBMUJFWSA-N 394.397 3.937 30 50 GHEA C[C@@]1(c2ccccc2)CCCN(/C(O)=N/C2CCN(c3cccnn3)CC2)CC1 329536026 LSAYBVQLCJQMSQ-HSZRJFAPSA-N 393.535 3.803 30 50 GHEA C=C(C)[C@@H]1CC=C(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)CC1 95523796 CWQBVIAJNRWEGW-LJQANCHMSA-N 394.563 3.798 30 50 GHEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1cccs1 95011323 RZPCAEILZXDTRZ-SFHVURJKSA-N 393.468 3.613 30 50 GHEA C=CCNC(=O)Cc1c(-c2ccccc2)oc2cc(OC)c(OC)c(OC)c12 1848444227 YRAJZGTUYFCVIO-UHFFFAOYSA-N 381.428 3.970 30 50 GHEA COC(=O)c1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 19772538 JZRPPMITYVXJFA-HXUWFJFHSA-N 397.471 3.640 30 50 GHEA O=C(O)c1cccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)c1 4255624 AEUFPSGNWFJGKK-UHFFFAOYSA-N 380.425 3.632 30 50 GHEA CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc(O)c1 6001970 KOUADNLKSFBVHX-HNNXBMFYSA-N 397.500 3.788 30 50 GHEA CN1C(=O)C[C@@H](C/N=C(/O)CC2CCC2)[C@@H]1c1cnn(Cc2ccccc2)c1 328604824 LFZBFSLUBCSJQR-PGRDOPGGSA-N 380.492 3.598 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 3211728 XVECVAGBDHULHI-JTSKRJEESA-N 389.451 3.927 30 50 GHEA Cc1nn([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCC3)cc1Br 2778988 WYQNTBMOMNRZTC-VIFPVBQESA-N 379.283 3.576 30 50 GHEA C=CCN[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 15069810 JXBILHUJKNWVBU-KRWDZBQOSA-N 379.529 3.724 30 50 GHEA O=C(O)c1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1 5156284 GUHNZPXOMUIUMH-XCVCLJGOSA-N 378.165 3.886 30 50 GHEA Cc1nsc(N2CC[C@@H]3[C@H](CCCN3C(=O)c3cccc(F)c3C)C2)c1C#N 1775998255 UDTCTWKYFPKXHC-DNVCBOLYSA-N 398.507 3.902 30 50 GHEA COc1ccc(-c2nc(C#N)c(NC[C@H]3CCCN4CCCC[C@H]34)o2)cc1OC 1857799471 DXSCBYFTHOQVAG-SJLPKXTDSA-N 396.491 3.907 30 50 GHEA C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1ccc(NC(=O)COC)c2C 65528026 YKIRUVOXYYAAJW-QGZVFWFLSA-N 380.444 3.619 30 50 GHEA CCOc1ccc(N(CC)C(O)=Nc2ccccc2N(C)S(C)(=O)=O)cc1 328596744 XWGYJUDWIJTEOK-UHFFFAOYSA-N 391.493 3.553 30 50 GHEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)CCc1nnc(CCc2ccccc2OC)o1 214945525 WPXBKYYPKLPDNE-HKUYNNGSSA-N 395.503 3.918 30 50 GHEA C=CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccccn1 2865782 YBWJJEJDYVRCKJ-UHFFFAOYSA-N 396.472 3.518 30 50 GHEA Cc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(C)c1 4478032 XGOYGPFAVUMFIH-XQNSMLJCSA-N 393.539 3.915 30 50 GHEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(O)c(OC)c2)C1=O 5060624 HYWJEEZWCUIWJN-ATVHPVEESA-N 397.452 3.944 30 50 GHEA C[C@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1ccnc(C#N)c1 292469077 UVJMAFJVVUUUTG-YVEFUNNKSA-N 375.350 3.574 30 50 GHEA CC1(C)C[C@@]2(C[C@@H]2/C(O)=N/CCc2nnc3n2CCCC3)c2ccccc2O1 328604115 IOJNYJVHZUGCKN-ZHRRBRCNSA-N 380.492 3.632 30 50 GHEA C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(Cl)cc3)c2c1=O 1100418 OGLXXMJUYJDMPY-UHFFFAOYSA-N 391.905 3.542 30 50 GHEA CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/c3ccccc3)S2)cc1 5694945 CDXNTSWLRYRRJL-QGZVFWFLSA-N 383.473 3.723 30 50 GHEA C=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 95681769 UMWCHHTXFDYJDZ-RXMQYKEDSA-N 398.168 3.570 30 50 GHEA O=C1N/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1cccc(Cl)c1Cl 12843853 YEXLYAOBQPXVBP-UMXKZIAQSA-N 394.283 3.863 30 50 GHEA CCN(CC)C(=O)c1sc(NC(=O)[C@]2(C)CC2(Cl)Cl)c(C#N)c1C 3613232 BPZMQUMZBQUUDC-HNNXBMFYSA-N 388.320 3.933 30 50 GHEA C[C@@H](C(O)=Nc1sc2c(c1C#N)CCC2)N1CC[C@@H](c2nc(C3CC3)no2)C1 328952647 CZUSUAQBZOAMIS-WCQYABFASA-N 397.504 3.835 30 50 GHEA CCOc1cccc(N2CCN(CCCCNC3=CC(=O)CC(C)(C)C3)CC2)c1 33641053 CBLMDPUGHGWHDY-UHFFFAOYSA-N 399.579 3.850 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 626924 WWYLIGKOQMINEY-IBGZPJMESA-N 385.460 3.568 30 50 GHEA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CC#N 673508 ZRPGNTJPVKBVRX-UHFFFAOYSA-N 379.235 3.816 30 50 GHEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(F)c1 998099 VPHUUKDRXIHVLP-UHFFFAOYSA-N 398.463 3.913 30 50 GHEA Cc1cc2c(cc1C)[C@]1(CCO2)C[C@H]1/C(O)=N/C(C)(C)CCN1CCN(C)CC1 328606497 RUSSYDSMWVBKMD-RDPSFJRHSA-N 399.579 3.716 30 50 GHEA CC[C@@H](C)CCCCC(=O)NC1(C2CCN(C(=O)CSCC#N)CC2)CC1 1775989981 BEEFKVJRXPQJOR-QGZVFWFLSA-N 393.597 3.737 30 50 GHEA O=C(O)CC1=C(c2ccc(-c3ccc([C@H]4CNC(=O)C4)cc3)cc2)CCC1=O 1875249686 PQCSGOWRARSYTK-GOSISDBHSA-N 375.424 3.548 30 50 GHEA CC[C@H](C)C(=O)N1CCC([C@H]2CCCN(c3ncc(C#N)cc3F)CC2)CC1 1775990821 HMPAVZRGCHYTPC-WMZOPIPTSA-N 386.515 3.984 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1O 2853145 OKYKVMCYUUFCFD-UHFFFAOYSA-N 380.473 3.876 30 50 GHEA Cc1ccc(C#N)c(N2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)n1 71589442 COIMVYRKZWOURC-FQEVSTJZSA-N 380.467 3.664 30 50 GHEA C=CCc1cc(CN2CCC([C@@H](O)c3nccn3C)CC2)ccc1OC(C)C 820505586 DHMHRINMPNYSPQ-JOCHJYFZSA-N 383.536 3.881 30 50 GHEA Cc1ccc(N2CCC[C@]3(CCCN3C(=O)c3cc(F)cc(C#N)c3)C2=O)cc1 2356163595 KCCBSIRGCIHVMG-QHCPKHFHSA-N 391.446 3.808 30 50 GHEA CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1 4846029 ZAVWHGPFHGNZNN-IBGZPJMESA-N 399.443 3.602 30 50 GHEA CC(C)(O)C#Cc1ccccc1/C(O)=N/[C@H](CSCc1ccccc1)C(=O)O 82067931 LGCGKVYOFMVBLF-LJQANCHMSA-N 397.496 3.500 30 50 GHEA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5nc(O)c(C#N)c(C#N)c5C[C@@]43C)[C@H]1CC[C@H]2O 252441346 RONRYQJFHZPPMI-DBGQIRIUSA-N 391.515 3.849 30 50 GHEA biogenic CC(F)(F)C1(C(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)CCOCC1 1776003083 URONIPSDNOCHLY-JLTOFOAXSA-N 399.287 3.523 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccco1 1129818 AMKHSLABELVSIU-QKKBWIMNSA-N 381.403 3.953 30 50 GHEA CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 5062181 YLELBMYXJSIHKE-SFHVURJKSA-N 380.400 3.973 30 50 GHEA O=C1N[C@H](c2ccccc2Cl)C(C(=O)c2ccc(Br)cc2)=C1O 5483262 UVBUXCMJCHFVSZ-CQSZACIVSA-N 392.636 3.968 30 50 GHEA COC(=O)c1ccc(CNc2ncc(C#N)cc2Cl)c(Br)c1 785850242 JRMTWDGSGVPWAG-UHFFFAOYSA-N 380.629 3.768 30 50 GHEA OCC#Cc1ccc(CN2CC[C@]3(CCCN(Cc4ccc(F)cc4)C3)C2)s1 20203106 MXYGCKDNXIBMTQ-QHCPKHFHSA-N 398.547 3.719 30 50 GHEA C[C@@H](Cn1cc(Br)cn1)C(=O)Nc1sc2c(c1C#N)CCCC2 2791464 KKZIVMQXCKWIDS-JTQLQIEISA-N 393.310 3.732 30 50 GHEA C=C(C)CNC(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 12440598 KSUAMNLZGWDCLW-SFHVURJKSA-N 376.504 3.541 30 50 GHEA COc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1Br 5016717 XEQPXPHEBIFCLK-VXLYETTFSA-N 384.237 3.756 30 50 GHEA COc1nc(N/N=C/c2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1 5051373 CWKYFXULVBXTQU-VXLYETTFSA-N 381.267 3.623 30 50 GHEA COc1cc(OC)c(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(OC)c1 9329781 VAOGFLGTOVUTKC-YBFXNURJSA-N 376.482 3.896 30 50 GHEA CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1cccc(O)c1 12413032 XROYXVVXHRMOJZ-XLNRJJMWSA-N 377.429 3.706 30 50 GHEA Cc1cc(C)nc(/N=C(\N=C(/O)C2CC2)NCCc2c[nH]c3ccc(F)cc23)n1 18063659 QUEOXTGADAMNDY-UHFFFAOYSA-N 394.454 3.900 30 50 GHEA C=CCOc1ccccc1CN1CCN(Cc2ccc(C)cc2)[C@@H](CCO)C1 23359423 SGDWDRLXGWBWHR-QHCPKHFHSA-N 380.532 3.629 30 50 GHEA 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(-c2ccc(Cl)cc2)o1 245309128 BNGCXIRZEOVYLM-DEOWJFDFSA-N 392.842 3.987 30 50 GHEA COc1cccc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1 253471204 NRUMQCOWAWWCCF-ROUUACIJSA-N 393.233 3.798 30 50 GHEA CC(C)(C(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1)c1ccc(C#N)c(Cl)c1 2325790126 PFAIERSGXZZQCO-SFHVURJKSA-N 395.890 3.520 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1 4372859 ODSOGDDMCVTBSG-PXLXIMEGSA-N 394.452 3.527 30 50 GHEA C[C@@H]1CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C[C@@H](C)O1 934583 YHRSDVQAPUNFPY-VXGBXAGGSA-N 392.253 3.501 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(C)c1 4170795 QVPVPQXVRXVGDH-HXUWFJFHSA-N 383.488 3.789 30 50 GHEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC 19138288 INJHGNGUYPDJMO-FQEVSTJZSA-N 393.439 3.777 30 50 GHEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(F)cc2)cc(OC)c1OC 6004596 YQRPCDUREXLOBD-KEBDBYFISA-N 388.424 3.655 30 50 GHEA O=c1c2c3c(sc2ncn1/N=C/c1ccc(OC(F)F)cc1)CCCC3 943198 DCVUMGLARNMDTG-LSFURLLWSA-N 375.400 3.820 30 50 GHEA NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccccc1Br 958082 RTKYMFYVKLHGNJ-UHFFFAOYSA-N 386.274 3.775 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1 4624826 RXUNVWGMYKDATN-OAHLLOKOSA-N 382.279 3.652 30 50 GHEA CCOC(=O)c1ccc(-c2cc(O)cc(B3OC(C)(C)C(C)(C)O3)c2)cc1F 170008621 HJZRKRXFNGQOOD-UHFFFAOYSA-N 386.228 3.674 30 50 GHEA C=CCc1ccccc1OC[C@@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 252458427 HEQKAKOOQUIYHP-SFTDATJTSA-N 395.499 3.763 30 50 GHEA Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl 66097792 XMBUPPIEVAFYHO-KPZWWZAWSA-N 393.834 3.976 30 50 GHEA biogenic,investigational C=C(C)CN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](C)CC)c1=O 14878848 CCJOSTAASLIJRD-MRXNPFEDSA-N 387.524 3.530 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2cccc(F)c2)cc1 17145905 ODWVEPCSZDREOX-LJQANCHMSA-N 397.402 3.577 30 50 GHEA N#Cc1ccc(C[C@@H](C#N)C(=O)NCC[C@@H](c2ccccc2)N2CCCC2)cc1 1875300371 AUSVUDFGZCUZCB-GOTSBHOMSA-N 386.499 3.584 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 676063 FUGYZJBNZYLCKD-MRXNPFEDSA-N 376.250 3.590 30 50 GHEA C=CCN(c1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1)S(C)(=O)=O 2876805 GWMMYRHVSOXPSG-UHFFFAOYSA-N 394.880 3.553 30 50 GHEA C#CCCCC(=O)N1CCCc2ccc([C@H]3CCN(C(=O)OC(C)(C)C)C3)nc21 864096731 DEGWPOQTCOIRSN-SFHVURJKSA-N 397.519 3.889 30 50 GHEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(OCc3ccccc3)cc1)[C@H]1C=C[C@H]2C12CC2 225348694 BNERDKSSEPDZQJ-DKFGUHLXSA-N 398.462 3.797 30 50 GHEA C#CCOc1cc(C(=O)Nc2ccccc2OC[C@H]2CCCO2)ccc1OC 820375111 GPSYRIWOCHSOFZ-QGZVFWFLSA-N 381.428 3.517 30 50 GHEA C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC(C)C)n1Cc1ccccc1 20210040 YYNGENJLGLJFOT-UHFFFAOYSA-N 387.549 3.535 30 50 GHEA Cc1n[nH]c(-c2ccc(-n3ccnc3-c3ccc(C#CC(C)(C)O)s3)cc2)n1 71419518 HEYKUMLQZPELBI-UHFFFAOYSA-N 389.484 3.817 30 50 GHEA C=CCN1CC2(CCC1=O)CCN(Cc1nc(CCCC)[nH]c1Cl)CC2 91595462 JOEBQEWCCVQHEN-UHFFFAOYSA-N 378.948 3.796 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(NC(=O)CCN3CCCCC3)cc2)N=N1 2325892301 IFDHIWKEYNCCSD-UHFFFAOYSA-N 395.507 3.795 30 50 GHEA COC(=O)c1ccc([C@@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1 5045075 BRWXDMCZGMGPTA-LJQANCHMSA-N 385.419 3.775 30 50 GHEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 5409317 GCEMHKKBNKSHAF-SFHVURJKSA-N 391.814 3.913 30 50 GHEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 19771504 BCVSKGNFSZEPKL-QFIPXVFZSA-N 388.467 3.835 30 50 GHEA C#CCN(C(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1)c1nccs1 225439054 AGJAODHYUPTUQO-UHFFFAOYSA-N 377.256 3.916 30 50 GHEA C=C(C)COc1ccc(NC(=O)N2CCC(c3cc(O)nc(C)n3)CC2)cc1 299761837 ZHXXYSPCFWMMJL-UHFFFAOYSA-N 382.464 3.857 30 50 GHEA COC1(C(F)(F)F)CCN(C(=O)Nc2ccc(CC#N)cc2Cl)CC1 417169974 CGIRJLYLGMVXAR-UHFFFAOYSA-N 375.778 3.981 30 50 GHEA N#Cc1nc(-c2ccc(F)cc2)oc1NC[C@@H](c1ccccc1)N1CCOCC1 1775975115 DVKJPOFXMJETTA-FQEVSTJZSA-N 392.434 3.838 30 50 GHEA C#CCOc1c(Br)cc(CNc2cccc([N+](=O)[O-])c2)cc1OC 4853633 COJMSFOLNLTJSO-UHFFFAOYSA-N 391.221 3.990 30 50 GHEA CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1ccc(S(=O)(=O)NC2CCCC2)cn1 229727204 RYGCVRJDQWDLFB-IZHALTHDSA-N 388.537 3.693 30 50 GHEA N#Cc1ccc2c(n1)CCCN2C(=O)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F 892406481 ZYKWWTSCHNSJCD-LSDHHAIUSA-N 387.361 3.935 30 50 GHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 20064957 QDBQPUAYWGLFIS-HXUWFJFHSA-N 393.439 3.910 30 50 GHEA CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@H]1c1cccc(OC)c1 1080030 ODOVRRLXVHBQDS-UGKGYDQZSA-N 390.439 3.799 30 50 GHEA N#Cc1nc(NC(=O)CC23C[C@@H]4C[C@H](C2)CC(C(F)(F)F)(C4)C3)[nH]c1C#N 371540079 UYBBJDXQNXEOTM-HLASGMPESA-N 377.370 3.631 30 50 GHEA C#CCCC1(CCC(=O)NC[C@@H](O)c2cccc(OCc3ccccc3)c2)N=N1 2325892723 YVEGMRQZLCWLAM-OAQYLSRUSA-N 391.471 3.771 30 50 GHEA N#Cc1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)sc2c1CCCC2 869839 LMBFZZZQIYDGCN-UHFFFAOYSA-N 394.422 3.841 30 50 GHEA C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)=O)c(OC)c2)SC1=S 15016517 JZEDKHPIOKYTPC-JYRVWZFOSA-N 383.878 3.661 30 50 GHEA C=C(C)COc1c(CNCc2cc3ccc(F)cc3[nH]c2=O)cccc1OC 55245202 HVSFKGSXHMUYEI-UHFFFAOYSA-N 382.435 3.921 30 50 GHEA C=CCOc1ccccc1C(=O)N1CCC2(CC1)OCCc1cc(OC)ccc12 1704315713 UJMGVZSKRSXXQU-UHFFFAOYSA-N 393.483 3.964 30 50 GHEA N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 1112191 SPVUTQDZIWSCNY-LJQANCHMSA-N 393.874 3.529 30 50 GHEA COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)C(C)(C)C)N=C1O 4568569 SZLVGGZVHADSFX-VPNURPJOSA-N 376.482 3.874 30 50 GHEA C[C@H](C(=O)Nc1sccc1C#N)N1CCC[C@H]1c1ccc2c(c1)OCCO2 239352216 ABPCOVJZOJIIAR-CJNGLKHVSA-N 383.473 3.555 30 50 GHEA CC[C@H](C)[C@H](/N=C(/O)N1CCCC1)C(=O)N1CC2(CCOCC2)c2ccccc21 330076988 MRTQKEZRHHSTMU-PXNSSMCTSA-N 399.535 3.506 30 50 GHEA CC1(C)OB([C@]23CCN(C(=O)Cc4c[nH]c5cc(F)ccc45)C[C@@H]2C3)OC1(C)C 1875368602 DHRUYBDXRSYOCM-NYHFZMIOSA-N 398.287 3.934 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 6813215 PUNTZEPLPRIWAN-SFHVURJKSA-N 385.847 3.873 30 50 GHEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 5034530 PXGSJUCITVHURS-OAQYLSRUSA-N 399.450 3.931 30 50 GHEA CC1(C)OB(c2ccc(Cl)c(NC(=O)Cc3cccs3)c2)OC1(C)C 404955752 XEPIDSKVFVQYJM-UHFFFAOYSA-N 377.702 3.882 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cccnc1 2378954 YHRVCLFWCJJOOA-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(F)c1 4736318 ZCPPELLQOYVTSB-LLVKDONJSA-N 389.481 3.846 30 50 GHEA COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O 4755523 KTRSJSRFICVLMA-PTNGSMBKSA-N 382.397 3.748 30 50 GHEA CCOc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 5809105 YQLTUSUDXDPTMY-KRWDZBQOSA-N 383.473 3.642 30 50 GHEA C=C(C)CN(CC)C(=O)c1cn(C(C)C)cc(C(=O)N[C@@H](C)c2ccco2)c1=O 15005707 VJXKXGMAWQNKCC-INIZCTEOSA-N 399.491 3.551 30 50 GHEA CCOc1ccc(N/C(N)=N\c2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1 55514591 JCXXBDJIKFKMIS-UHFFFAOYSA-N 393.291 3.971 30 50 GHEA C#CCCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2OC)cc1 11783765 PTVWKWXKRCSCID-OAQYLSRUSA-N 393.483 3.919 30 50 GHEA O/C(=N/[C@@H]1CCOC2(CCC2)C1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F 330247547 YYFWFRYCHQXOLG-GFCCVEGCSA-N 398.360 3.832 30 50 GHEA CCCCCCC[C@]1(C)NC(=O)N(CC(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)C1=O 248379362 MPRLKIZTABBKSB-RSVWRCHESA-N 391.556 3.598 30 50 GHEA Cc1cc(C)nc(N=C(O)N2CCCCC[C@@H]2c2noc(-c3cnn(C)c3)n2)c1 329636214 UXXMWDHJCCMNGZ-MRXNPFEDSA-N 395.467 3.645 30 50 GHEA O=S(=O)(N/N=C\c1cccn1-c1ccccc1)c1ccc2ccccc2c1 32637629 MMXUPWAHEKPSNQ-JWGURIENSA-N 375.453 3.943 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 17080101 QUHFQQMZNUOMMT-YJBOKZPZSA-N 392.411 3.608 30 50 GHEA C=CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC4 2254499 OOZJQUCOVDTVBY-UHFFFAOYSA-N 380.498 3.862 30 50 GHEA Cc1ccc(-c2nc(/C(O)=N/C[C@H]3CCn4ncc(C(=N)O)c4C3)cs2)cc1 328608449 ZAZSYLXIUZTHQM-ZDUSSCGKSA-N 395.488 3.766 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1 4915542 AMZGYIQPXZLPMT-KSSFIOAISA-N 395.430 3.847 30 50 GHEA CCc1ccc(-c2n[nH]cc2/C=N/NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 17081102 QBWUXCBEEZRZDL-YDZHTSKRSA-N 396.516 3.877 30 50 GHEA Fc1ccc(COc2ccc(Br)cc2/C=N/n2cnnc2)cc1 1185236 NELJKLNSRRIRPK-ODCIPOBUSA-N 375.201 3.641 30 50 GHEA NC(=S)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12 2530418 UTWGJAYHWRZFAN-SSDVNMTOSA-N 383.860 3.880 30 50 GHEA COC(=O)[C@@H]1CN(C(=O)Nc2ccc(C#N)cc2C2CC2)Cc2ccccc21 933854265 DLCFMPFPZVQHRB-LJQANCHMSA-N 375.428 3.740 30 50 GHEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O 4561811 JPQILKKBPBXRTK-ATVHPVEESA-N 397.452 3.944 30 50 GHEA COc1cccc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(=O)oc12 5048010 ARMCKZOKUPVMTO-UHFFFAOYSA-N 380.425 3.866 30 50 GHEA CC(=O)Nc1ccc(S(=O)(=O)/N=C(\O)C23CC4CC(CC(C4)C2)C3)cc1 5092576 GRPCQEGBJTVELB-UHFFFAOYSA-N 376.478 3.507 30 50 GHEA CCOc1ccc2nc(/N=C(N)\N=C(\S)Nc3cccc(C)c3)nc(C)c2c1 13110609 KBGZTKOSYAFQGC-UHFFFAOYSA-N 394.504 3.989 30 50 GHEA C[C@@H](c1ccc2c(c1)OCCCO2)n1ccnc1-c1ccc(C#CCO)s1 77302514 YJMANMGZNUZTLE-HNNXBMFYSA-N 380.469 3.726 30 50 GHEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 4914968 LXBUADYSFQVKQU-WMZOPIPTSA-N 393.414 3.617 30 50 GHEA Cc1cnc(-c2ccccc2NC(=O)[C@H]2CCN(c3ccc(C#N)cc3F)C2)[nH]1 367346675 LGWZZNBTGXQLLQ-INIZCTEOSA-N 389.434 3.861 30 50 GHEA C#Cc1cccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1 1023004 AMVNUCYNSZCWMN-UHFFFAOYSA-N 392.370 3.637 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)s1 759007 JWYTUAYKDLDJNJ-INIZCTEOSA-N 375.490 3.801 30 50 GHEA C=CCNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 2677508 TXNJBFRWCJUQFH-UHFFFAOYSA-N 385.445 3.703 30 50 GHEA CCCSc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CC[C@H](C)C3 4810851 BPAPOPKXPYEWIU-JTQLQIEISA-N 384.534 3.958 30 50 GHEA COc1ccc2c(c1)[nH]c1c(=O)n(N=C[C@@H]3[C@@H](C)C=C(C)C[C@@H]3C)c(O)nc12 253532948 HSDNTQVKHHCNKZ-HEHGZKQESA-N 380.448 3.664 30 50 GHEA N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 252515847 OAQPGSCFDRDJSZ-LULLPPNCSA-N 398.466 3.603 30 50 GHEA N#Cc1ccccc1N1CCCN(C(=O)N[C@H]2C[C@@H]2c2cccc(F)c2F)CC1 170644926 AWTCTZWAYJHANM-MJGOQNOKSA-N 396.441 3.614 30 50 GHEA C=CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)SC1=S 1194559 MVMGCBTWAPZASO-UKTHLTGXSA-N 383.336 3.902 30 50 GHEA C=CCOc1ccccc1CN1CCc2nnc(CCc3ccccc3)n2CC1 14963372 QZLJMAFFRHUAOC-UHFFFAOYSA-N 388.515 3.686 30 50 GHEA CCCc1cc(=O)nc(N/C(=N\C(=O)c2ccccc2)Nc2ccc(F)cc2)[nH]1 18249460 HHJXKMBQYMTHEZ-UHFFFAOYSA-N 393.422 3.582 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@H](c3ccc(C)cc3C)C[C@@H]2C(=O)O)N=N1 2325900865 MFIWSHHCKUADPZ-PKOBYXMFSA-N 381.476 3.818 30 50 GHEA C=CCSc1nnc2c(n1)O[C@H](C(=O)c1ccccc1)Nc1ccccc1-2 2878237 WIUGREXUNSHQIV-LJQANCHMSA-N 376.441 3.830 30 50 GHEA Fc1ccccc1COc1ccc(Br)cc1/C=N/n1cnnc1 2970782 NULHBMOWKRYMGA-ODCIPOBUSA-N 375.201 3.641 30 50 GHEA CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3cc(C)ccc3OC)c2C)C1=O 4679363 MRKAISXYINGDGG-LDADJPATSA-N 394.471 3.761 30 50 GHEA COc1cc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)ccc1OC(C)=O 5668875 CYNOKKZYJVQZBK-KEBDBYFISA-N 386.408 3.563 30 50 GHEA C=C(C)CN(CC)[C@H]1CCc2c(c(C(=O)N(C)Cc3ccco3)nn2CC)C1 14542427 LKOCDPJSVQRUHL-KRWDZBQOSA-N 384.524 3.524 30 50 GHEA COc1ccc2c(c1)OCC/C2=N\OC(=O)c1cccc(Br)c1 15745745 SLSDECDKPVQMSZ-XDJHFCHBSA-N 376.206 3.801 30 50 GHEA CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1 43190711 CQSHRJVKEOSSCL-RGVLZGJSSA-N 392.322 3.846 30 50 GHEA COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)OCc1ccccc1 197449151 FSQQEKSNTVYSTM-UHFFFAOYSA-N 383.253 3.743 30 50 GHEA CCN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N/c1cccc(C)c1 1875258188 AYAJMIOPEAJQCX-QCLNCQLRSA-N 381.501 3.653 30 50 GHEA CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc([N+](=O)[O-])cc1 1208899 FABCELLRKBHMHK-INIZCTEOSA-N 395.396 3.694 30 50 GHEA C/C(O)=N/C[C@@H]1CCn2ncc(C(=O)N3CCCC4(CCCCC4)CC3)c2C1 330124331 BAWILNYLXDDQAW-GOSISDBHSA-N 386.540 3.999 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccncc1 860555 FBFHEQBQMRGFHM-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA Cc1nnc(S)n1/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C 5583388 OKJJHKHFTNNXHO-GIJQJNRQSA-N 390.310 3.927 30 50 GHEA O=C(O/N=C(\NCc1ccccc1)c1cccc([N+](=O)[O-])c1)c1ccccc1 22590213 WICPIVWTHTZJAT-UHFFFAOYSA-N 375.384 3.903 30 50 GHEA N#C[C@@H]1C[C@@H](C(=O)c2ccc(Br)cc2)N2N=Cc3ccccc3[C@@H]12 216321921 VADNURDLRWQUJD-JCGIZDLHSA-N 380.245 3.935 30 50 GHEA CCOc1ccc2ccccc2c1C=NN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 243932675 BXROBWWXAGKEMJ-NEEVBFIGSA-N 386.451 3.626 30 50 GHEA CC1(C)OB(c2cccc(NC(=O)NCc3ccccc3Cl)c2)OC1(C)C 1775954696 NFPQXSFNHCRNJU-UHFFFAOYSA-N 386.688 3.961 30 50 GHEA C#CCCC1(CCNC(=O)c2sc(COc3ccc(F)cc3)nc2C)N=N1 2325890920 CZSLFKKFPGVCGE-UHFFFAOYSA-N 386.452 3.865 30 50 GHEA Cc1c(Br)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nn1C 2782177 JHWHFMIOJUSNHD-QMMMGPOBSA-N 393.310 3.801 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)cc1OC 4915442 WOWLOOQOCPXMGG-DLBZAZTESA-N 377.440 3.708 30 50 GHEA Cc1cc(F)ccc1C(=O)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccc(C#N)cc1 888103597 OMWDYXSDPLJLFB-SEJPIABJSA-N 377.463 3.931 30 50 GHEA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1215316 HMTJTBOKYRGAKG-LJQANCHMSA-N 384.432 3.823 30 50 GHEA CC1(C)Cc2c(sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O)O)c2C#N)CO1 4181122 RNRTXPUGQROPJP-GHMZBOCLSA-N 394.880 3.643 30 50 GHEA OC1=NC[C@]2(CCCN(C(O)=Nc3cccc(OCc4cscn4)c3)C2)C1 329812396 CIPUJGDPPJGORO-IBGZPJMESA-N 386.477 3.710 30 50 GHEA C=CCN1C(=O)[C@@H](Cc2ccc(F)cc2)S/C1=N\N=C/c1ccccc1OC 5047107 KTKZSBITXBTYMM-SJRFAYDVSA-N 397.475 3.897 30 50 GHEA N#Cc1cc(CS(=O)(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)cs1 916139622 QYQDVIOKOKLFQJ-KRWDZBQOSA-N 386.502 3.553 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(F)cccc1Cl 625989 NEOINAMIYIETSV-MRXNPFEDSA-N 393.842 3.970 30 50 GHEA Oc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)c(O)c1 1473651 ACKDJCSJMWXJBQ-CNHKJKLMSA-N 381.244 3.834 30 50 GHEA C=CCNC(=S)N/N=C/c1ccc(OC(=O)/C=C/c2ccc(Cl)cc2)cc1 2702074 YKVAGJHKALBCKY-HGQGUNNCSA-N 399.903 3.943 30 50 GHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 13107498 NMQGNOXFVNBMQE-FKIZINRSSA-N 385.460 3.710 30 50 GHEA COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2c1cccc(C#N)n1 77322545 JYUMMDIPHZILEO-FPOVZHCZSA-N 396.450 3.623 30 50 GHEA C=CCSc1nnc([C@@H]2CCCN(Cc3cccc(OCC)c3O)C2)n1C 14982783 VJVIRAPNZQBBDB-MRXNPFEDSA-N 388.537 3.577 30 50 GHEA C#CCCC1(CCC(=O)N[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)OCc2ccccc2)N=N1 2325899383 AFAZPOMXSXTYLF-ZSXPUABSSA-N 393.487 3.616 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(F)cc2)cc1 846417 DCXPDJCFDWGOSV-LJQANCHMSA-N 397.402 3.577 30 50 GHEA C=CCNC(=O)c1cc(C(=O)[C@H](C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1 3105484 VPJCNCRZSGJXSO-SECBINFHSA-N 385.773 3.984 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2ccc(F)cc2)cc1 17057968 SIGOKSIQDVLCCN-INIZCTEOSA-N 395.415 3.769 30 50 GHEA N#C[C@]1(c2ccccn2)CCCN(C(=O)N[C@H](CCc2ccccc2)C(F)F)C1 888100222 XIVADRGYKJUDGW-XMSQKQJNSA-N 398.457 3.915 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 3176588 SWYXCLYZGVYLPX-HNNXBMFYSA-N 375.852 3.830 30 50 GHEA C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)NC1CC1 17078996 BZNBYVYCOPVNMW-UHFFFAOYSA-N 386.565 3.594 30 50 GHEA COc1ccc(OC)c(-c2cs/c(=N\N=C(/C)c3ccc([N+](=O)[O-])cc3)[nH]2)c1 43761306 HJAKQICPHVZCGR-CIAFOILYSA-N 398.444 3.994 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 19314685 AGESBEFFCKOHCJ-GOSISDBHSA-N 384.432 3.762 30 50 GHEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OCc2ccccc2)c1 4177637 YHVLPRRMWGIYNN-FQEVSTJZSA-N 378.428 3.623 30 50 GHEA O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H]1CCCN(Cc2ccccc2)C1 827801450 DDQNZLJQPJKVBD-NRFANRHFSA-N 388.511 3.974 30 50 GHEA C#CCN1C(=O)S/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O 12342699 SFQLLIYPHFQZEX-RVDMUPIBSA-N 387.258 3.909 30 50 GHEA Cc1n[nH]c(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)c1C#N 225700865 GPOKORRBICLRHL-UHFFFAOYSA-N 392.806 3.941 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nc(O)c(CC)c1=O 8828800 NRXLVKJZGZYIER-UHFFFAOYSA-N 395.484 3.581 30 50 GHEA OCCC#Cc1ccc(-c2c(-c3ccccc3)ncn2CCn2ccnc2)cc1 65421915 CZKLBWVQKPCJKM-UHFFFAOYSA-N 382.467 3.848 30 50 GHEA N#Cc1ccc(F)cc1CN1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1 328603788 HFNXGGLTNPGFAA-XMSQKQJNSA-N 389.434 3.696 30 50 GHEA COc1ccc(/C(C)=N\N=C2\NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)cc1 1220095 UPZUALYCABJPEP-SLCIXIPPSA-N 387.892 3.903 30 50 GHEA C=CCc1c(C)nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)[nH]c1=O 17196062 LQFULZWRNJNHQE-UHFFFAOYSA-N 384.288 3.844 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(C)cc2)cc1 19923058 SBTAFGRGXLBBRS-FQEVSTJZSA-N 393.439 3.747 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 2757991 HLPMALILYUAEEE-GOSISDBHSA-N 375.490 3.542 30 50 GHEA C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccc(OC)cc3)nnc12 936087 MKMOREUSUDUARG-UHFFFAOYSA-N 381.461 3.661 30 50 GHEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1)c1cccs1 1464349 DNCQLHXAVROTJT-INIZCTEOSA-N 399.497 3.675 30 50 GHEA N#Cc1c(NC(=O)CN2CCOCC2)oc(-c2ccccc2)c1-c1ccccc1 20500396 CTKWJAQUTWYBLS-UHFFFAOYSA-N 387.439 3.756 30 50 GHEA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]32)C1 254129578 UCLVTARKINLGLA-MWLNGYCZSA-N 388.504 3.992 30 50 GHEA C[C@H](C#N)N(Cc1cccc(C(F)(F)F)c1)CN1C(=O)CC2(CCCC2)C1=O 819900260 NTVCKWWSZYBHGQ-CQSZACIVSA-N 393.409 3.696 30 50 GHEA CC(F)(F)C1(C(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)CCOCC1 1776003084 URONIPSDNOCHLY-VBKZILBWSA-N 399.287 3.523 30 50 GHEA O=C1C=CC(=NOC(=O)c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)C=C1 1184345 MBDRRPNQMBJZSA-AWEZNQCLSA-N 393.239 3.767 30 50 GHEA C=CCN(c1ccc(C(=O)Nc2ccccc2SC)cc1)S(C)(=O)=O 2879475 SXUXGVRTOPDOEM-UHFFFAOYSA-N 376.503 3.613 30 50 GHEA C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2 111971116 MSFKIAMSWGMJFA-SNVBAGLBSA-N 382.272 3.829 30 50 GHEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(SC)cc1 217910431 FMQBOXWZNKMYGD-INIZCTEOSA-N 382.437 3.947 30 50 GHEA biogenic C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 1172913 SXNGGBAZAORSDX-DEDYPNTBSA-N 397.434 3.558 30 50 GHEA CC#CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1 12433167 HZZLMKVIYSAVFY-LJQANCHMSA-N 376.456 3.563 30 50 GHEA CN(C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1cc(C#N)cn1C 95511333 YWLMXSYMZDGVEQ-SFHVURJKSA-N 398.938 3.577 30 50 GHEA CC1(C)CN(C(=O)C2(C#N)CCOCC2)C[C@H](c2cccc(C(F)(F)F)c2)O1 294015457 WETZLQVHJMXFCT-MRXNPFEDSA-N 396.409 3.704 30 50 GHEA N#CCSCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl 192611606 UBNHOMGGYZNSKD-CQSZACIVSA-N 386.304 3.570 30 50 GHEA C/C(=N\n1c(C)nc2sc3c(c2c1=O)CCCC3)c1ccc([N+](=O)[O-])cc1 1228700 NHGCZUIOQAWOTL-SRZZPIQSSA-N 382.445 3.826 30 50 GHEA N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccccc1 4017742 IANLJBWIUKIGDW-LJQANCHMSA-N 392.484 3.659 30 50 GHEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c1 18208475 OJZFYOQNVIPCMN-HXUWFJFHSA-N 396.462 3.582 30 50 GHEA C#CCCC1(CCC(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)N=N1 2325891918 GMRAXXGBXBKWIJ-MRXNPFEDSA-N 395.532 3.857 30 50 GHEA COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C 2998866 KOTKFTWQPUDGNZ-UHFFFAOYSA-N 379.781 3.529 30 50 GHEA Cc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 32575575 LEMOSRKVTKTGON-UCQKPKSFSA-N 396.516 3.995 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)o1 13551524 JLQSOVLQISUCOC-LJQANCHMSA-N 392.386 3.901 30 50 GHEA C#CCCC1(CCC(=O)N[C@H](C)[C@@H](OC2CCOCC2)c2ccccc2)N=N1 2325892552 ROKLJVXKBZDQOC-DYESRHJHSA-N 383.492 3.784 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)cc1 8995839 JCMXJBLZNIDARV-IBGZPJMESA-N 375.424 3.827 30 50 GHEA CC(O)=Nc1ccc(F)c(C(=O)N2C[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]32)c1 328587872 DLOZKPYRITVADG-CXAGYDPISA-N 391.443 3.515 30 50 GHEA C[C@@]12OC(=N)[C@@](C#N)([C@@H]1c1ccccc1)C(C#N)(C#N)[C@H](c1cccc(F)c1)O2 229975742 HYQYXMBFHQUQBX-BAYUQKDNSA-N 386.386 3.948 30 50 GHEA C[C@@H](CN1CCc2ccccc2C1)NC(=O)CC1=C(c2ccccc2)CCC1=O 821294857 XLXIGXMAPUYCNN-SFHVURJKSA-N 388.511 3.756 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)N=N1 2325892602 TZBOMQFCMPXZAW-UHFFFAOYSA-N 388.471 3.953 30 50 GHEA COc1cccc(CNC(=O)CC[C@H]2CCCN(CC#Cc3ccccc3)C2)c1 11933567 KRTKMINUDJVRFF-JOCHJYFZSA-N 390.527 3.855 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(OC)c1 19856879 BIWIUQSKGJADSR-YCRPNKLZSA-N 393.439 3.823 30 50 GHEA N#C[C@@](c1cccs1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20387461 PYOZRJVHDDRPOV-OAHLLOKOSA-N 387.814 3.915 30 50 GHEA N#Cc1ccccc1N1CCCN(C[C@@H](O)c2ccc(C(F)(F)F)cc2)CC1 229505753 JUDPOPMIOZLRGO-HXUWFJFHSA-N 389.421 3.823 30 50 GHEA COC(=O)c1ccc(CN2CCC[C@H](COc3ccc(C#N)cc3OC)C2)cc1 1857712273 HFSCCIUXAGQCHJ-IBGZPJMESA-N 394.471 3.644 30 50 GHEA N#CC1(NC(=O)CNc2c(F)cc(Br)cc2Cl)CCCCC1 225492324 NVVBHYCHTJMNCS-UHFFFAOYSA-N 388.668 3.996 30 50 GHEA N#Cc1cc(C[C@@H]2CCN(C(=O)c3ccc(CN4CCCC4)o3)C2)ccc1F 2325796986 OEPXUBPERGLZIC-KRWDZBQOSA-N 381.451 3.591 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1 1213052 YBWJKNMEAIFMLO-HRAATJIYSA-N 381.472 3.685 30 50 GHEA COc1ccc2nc(/N=C(N)\N=C(/S)Nc3ccc(C)c(C)c3)nc(C)c2c1 13125589 OFWHZKWSCCYPHA-UHFFFAOYSA-N 394.504 3.908 30 50 GHEA COc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)ccc1O 19773088 JXJKDBLVCCKGBI-LFVJCYFKSA-N 375.472 3.706 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1 3563070 SQQKYTVQCDBKMV-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA N#Cc1ccc(N2CCN(C(=O)c3ccc(CN4CCCCC4)cc3)CC2)cc1 826779316 TUOGBZGFJLEAFZ-UHFFFAOYSA-N 388.515 3.507 30 50 GHEA Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)C1CCN(c2oc(C)nc2C#N)CC1 189132156 XIJXIZIHDDSDQL-KRWDZBQOSA-N 396.491 3.802 30 50 GHEA C=CCOc1ccccc1[C@@H]1C[C@H]2CN(Cc3cccnc3)C(=O)[C@]23CCCN13 11938314 KJAXNWHOMBCLLB-PTLVVNQVSA-N 389.499 3.584 30 50 GHEA CO[C@H](C)CN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccccc1 1875264885 SXMVRAXFHKCIEN-AQULVVBMSA-N 397.500 3.682 30 50 GHEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 4602347 NYCCWZDLNQJJTK-FQEVSTJZSA-N 378.428 3.623 30 50 GHEA O=S(=O)(O[C@H]1C[C@@H]2[C@H]3[C@H]4[C@@H]5CC[C@@H]4[C@H]([C@H]52)[C@@H]13)c1ccc(Br)cc1 245482278 BGHXOCMILMODDG-TYBONTIASA-N 395.318 3.691 30 50 GHEA C=CCn1cc([C@H]2C[C@@H](NC(C)=O)C[C@@H](c3ccc(F)c(OC)c3)O2)c(C)n1 1073414408 CVQSCCABABSIIV-FFZOFVMBSA-N 387.455 3.623 30 50 GHEA CN(C)c1cccc(CCC(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)c1 1875368460 SGEOEWIRKWUMLE-MBSDFSHPSA-N 398.356 3.770 30 50 GHEA CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)N(C)C)c1 100857743 GWVDNWURIFPUIO-UHFFFAOYSA-O 376.565 3.713 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)n1 72161525 ZIFJCCSIOHGFQT-NRFANRHFSA-N 393.510 3.500 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3nccn3Cc3cscn3)C2)n1 95507326 GSCSIWMMHUEOOK-MRXNPFEDSA-N 378.505 3.655 30 50 GHEA O=C(CC1=C(c2ccccc2)CCC1=O)NCc1nc(C2CCCCC2)no1 952972436 CQZNMOXDWHEKRV-UHFFFAOYSA-N 379.460 3.940 30 50 GHEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)no1 6412953 XAYCQWZKMLVTIA-INIZCTEOSA-N 384.388 3.967 30 50 GHEA C=C(C)[C@H]1OCC[C@@H]1CNC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1 225495746 VLGGNWAJZSEKJJ-SJKOYZFVSA-N 380.275 3.890 30 50 GHEA CCN1CCN([C@H](C)CNc2oc(-c3cccc4ccccc34)nc2C#N)CC1 170623789 FAXQOGZFTDGONX-QGZVFWFLSA-N 389.503 3.804 30 50 GHEA Cc1nnc(N/N=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)n1N 5093232 GFBMZQMHUGBRLI-NUGSKGIGSA-N 397.845 3.542 30 50 GHEA CC(C)(O)C#Cc1ccc(CN[C@H]2CCCc3c2cnn3-c2ccccn2)cc1 12318005 XNOJOKBJLOZXTH-NRFANRHFSA-N 386.499 3.557 30 50 GHEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 4911879 UWKSOACRIMXRFX-CYBMUJFWSA-N 399.443 3.604 30 50 GHEA CCc1nnc(N=C(O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2OC)s1 328608430 YZGCGXYKALTFQV-SJCJKPOMSA-N 399.476 3.661 30 50 GHEA C#CCOc1cccc(/C=C2/C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)c1 100888364 RARWNTFJZCRAOV-GZTJUZNOSA-N 394.814 3.856 30 50 GHEA CN(Cc1cccc(C#N)c1)S(=O)(=O)c1cc(Cl)ccc1Br 485437625 ZMGFXWSSRJSGSX-UHFFFAOYSA-N 399.697 3.795 30 50 GHEA CCc1ccc(C(=O)C[C@@H]2S/C(=N/c3ccc(C(C)=O)cc3)NC2=O)cc1 238899340 FUUDMIUYBGCMQQ-IBGZPJMESA-N 380.469 3.944 30 50 GHEA C=C(C)[C@@H]1CC=C(CN2CCC(=O)N(Cc3ccc(C(=O)OC)cc3)CC2)CC1 14994997 VWQRWDOOZVDIFL-OAQYLSRUSA-N 396.531 3.810 30 50 GHEA COc1ccccc1/C=C/C(O)=N/C1=NN2C(=NC(C)=C[C@H]2c2ccccc2)N1 1763401 MKDAZBHUQJFYEN-HHNLSAEISA-N 387.443 3.856 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccs1 2381960 GSCVTOUPEGJVMY-UHFFFAOYSA-N 399.545 3.989 30 50 GHEA C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccccc4)on3)cc21 32593396 OFKJBRTWYRTNNQ-UHFFFAOYSA-N 375.384 3.505 30 50 GHEA CCOC(=O)c1cnn(-c2cccc(N=C(O)C34CCCN3CCC4)c2)c1C 328593683 WXPHMXYHKDFRRB-UHFFFAOYSA-N 382.464 3.574 30 50 GHEA COc1ccc(/C(C)=N\N=C2/NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1 1221336 KYVTYBQHGMDNIU-SLCIXIPPSA-N 387.892 3.903 30 50 GHEA OCC#Cc1ccc(CN2CC[C@]3(CCCN(Cc4ccccc4F)C3)C2)s1 15074274 KIJLCXRVDCPMFR-QHCPKHFHSA-N 398.547 3.719 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 19972765 CXKYOYZWGLBDOV-OXJNMPFZSA-N 385.435 3.516 30 50 GHEA biogenic Cn1cnnc1SC/C(O)=N/c1ccc(Br)c2cccnc12 5756590 JPVWDFAZPOVHJF-UHFFFAOYSA-N 378.255 3.506 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(F)c1)c1ccccc1 6813779 CKKCOHXJIBWQCT-PKOBYXMFSA-N 381.403 3.583 30 50 GHEA C=CC[C@@]1(O)C(=O)N2C(=C1C(=O)OCC)c1ccc3ccccc3c1CC2(C)C 1031424 UTUXJAAUEQIECV-DEOSSOPVSA-N 391.467 3.598 30 50 GHEA C=CCn1c(=O)c(C(=O)Nc2ccc(OCCC)cc2)c(O)c2ccccc21 100602478 NNYJXGXNAMZESC-UHFFFAOYSA-N 378.428 3.934 30 50 GHEA COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c1 5445787 FGDSIKNQHHPPNV-FQEVSTJZSA-N 386.407 3.873 30 50 GHEA C=CCOc1ccccc1CN1CCC2(CC[C@H](CNC(=O)C(C)C)O2)CC1 11998571 CWOMVOUKQXOXSS-HXUWFJFHSA-N 386.536 3.537 30 50 GHEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1cc(Cl)nc(Cl)c1 1875365102 JKZKADSJNUBOAH-CYBMUJFWSA-N 389.286 3.607 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F 6786325 HDUZZVOHEGJDPF-KRWDZBQOSA-N 389.810 3.704 30 50 GHEA COc1ccc(-c2nc(-c3cccc(C)c3)nc(N3CCN(C)CC3)c2C#N)cc1 1401432 HITBEPQTWWGIFI-UHFFFAOYSA-N 399.498 3.751 30 50 GHEA Cn1nccc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)Nc1cc(C#N)ccc1OC(F)F 367210950 BDLJQBFTQNSARA-CABCVRRESA-N 399.401 3.745 30 50 GHEA N#C[C@H](NC(=O)c1cccc(N2CCOC2=O)c1)c1c(Cl)cccc1Cl 733259078 QTJGNMMTSLOLBU-HNNXBMFYSA-N 390.226 3.945 30 50 GHEA COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC)nc(=O)c32)cc1 958606 FAYRYOFLEZZUEF-OAHLLOKOSA-N 397.500 3.701 30 50 GHEA CO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(c1nc(C)cc(C)c1C#N)CC2 426739045 MIEBGHWNYGJGSW-ZWCUEREDSA-N 378.476 3.561 30 50 GHEA C=CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(OCCCC)cc1 2905815 NVRPMSBXMNYUPV-HEHNFIMWSA-N 378.472 3.939 30 50 GHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br 4912519 BXSKFMCQJKDMKF-NSHDSACASA-N 378.266 3.704 30 50 GHEA NS(=O)(=O)c1ccc(C/N=C(/S)Nc2ccc(Cl)c(Cl)c2)cc1 13544940 XSPPTHHGMCKAKH-UHFFFAOYSA-N 390.317 3.539 30 50 GHEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(O)c(Cl)c1 217693654 PXXNNVCJBVMQDF-CYBMUJFWSA-N 386.787 3.584 30 50 GHEA biogenic C=CCCOCCNC(=O)N1CCC(c2nccc(-c3cccc(F)c3)n2)CC1 952890527 BUQIZZKVGXRZSZ-UHFFFAOYSA-N 398.482 3.764 30 50 GHEA N#Cc1cccnc1Oc1ccccc1NC(=O)Nc1ccc(-n2cncn2)cc1 1875272814 ZRSPRFFPQIFIKG-UHFFFAOYSA-N 397.398 3.970 30 50 GHEA N#Cc1ccc(N2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)nc1 95502316 VRRQPYJLXPMXLW-UHFFFAOYSA-N 390.487 3.627 30 50 GHEA Cc1cc(-c2cccc(C(=O)NCCN3CCCCCC3)c2)nc(C)c1C#N 584899142 ORTBIBRSMQEHNJ-UHFFFAOYSA-N 376.504 3.843 30 50 GHEA CCN(CC)c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1 2357202 NTURTHMTKXCFBY-KGENOOAVSA-N 381.505 3.874 30 50 GHEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(Cn2c(C)nc3ccccc32)[nH]n1 12302627 FPCKMQGPQOIIKH-CRAIPNDOSA-N 375.476 3.851 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccncc1 4748716 OXBGSQGHJWFFIO-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA COC(=O)c1sc(NC(=O)COc2cc(C)ccc2Cl)c(C#N)c1C 4749847 UECVPXKAWDWXCK-UHFFFAOYSA-N 378.837 3.694 30 50 GHEA C=CCOc1ccccc1CN1CCN(Cc2ccc(C)cc2)[C@H](CCO)C1 104472517 SGDWDRLXGWBWHR-HSZRJFAPSA-N 380.532 3.629 30 50 GHEA N#Cc1ccc(N2CC[C@H](/C(O)=N/[C@@H]3[C@@H]4CCO[C@H]4C34CCCC4)C2)c(F)c1 329373995 KXHUWQFGOMNKPJ-XAMWDVODSA-N 383.467 3.828 30 50 GHEA C[C@H](/N=C(/O)N[C@H]1CCOC2(CCOCC2)C1)C12CC3CC(CC(C3)C1)C2 330203346 ARESEFLFSGWXKL-VJRVKHOTSA-N 376.541 3.823 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc(OC)c1 19856882 BIWIUQSKGJADSR-QVKFZJNVSA-N 393.439 3.823 30 50 GHEA CCN(CC)c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1 100714025 MQZQQRHBECAGMU-HZHRSRAPSA-N 378.476 3.787 30 50 GHEA CN(CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 20202279 IOLIRSBRSFIOTD-RUZDIDTESA-N 376.544 3.559 30 50 GHEA COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 4914057 DJGRBQQGWRFCMK-HUUCEWRRSA-N 381.453 3.539 30 50 GHEA COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1 5563882 HBQDZXIOFDGMKM-OAQYLSRUSA-N 389.455 3.697 30 50 GHEA C=C(C)CN(CC)[C@H]1CCc2c(c(C(=O)N(C)Cc3ccoc3)nn2CC)C1 14532644 WWNWHEZRQLSKMO-SFHVURJKSA-N 384.524 3.524 30 50 GHEA CC1(C)OB([C@@]23CCN(C(=O)C4(c5cccnc5)CCCC4)C[C@@H]2C3)OC1(C)C 1776003122 WGITWOXOVYVCLI-FDDCHVKYSA-N 396.340 3.978 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2)c1 4916327 IIKMVOUGCBXNCD-KSSFIOAISA-N 395.430 3.847 30 50 GHEA COc1cccc([C@@H]2CCN2/C(O)=N/c2nc(CCc3ccccc3)n[nH]2)c1 48187774 PEIZITKTWFUXMM-SFHVURJKSA-N 377.448 3.591 30 50 GHEA COc1ccc2[nH]c3c(=O)n(/N=C/[C@@H]4[C@H](C)C=C(C)C[C@H]4C)c(O)nc3c2c1 252347097 VJKINILCVSZAGY-AQYSRGBPSA-N 380.448 3.664 30 50 GHEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCC[C@H]2CCc2ccc(O)cc2)o1 1506409402 PRIIKUHIBGYLSV-SFHVURJKSA-N 381.472 3.735 30 50 GHEA COc1cc(Cl)c([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC 1127025 PKMQOLYFOZLFNR-LJQANCHMSA-N 386.835 3.711 30 50 GHEA C=CCc1cc(CN2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)ccc1OC 95358466 WUIJIMOSMHTVNG-DENIHFKCSA-N 391.515 3.555 30 50 GHEA CC[C@H]1CN(Cc2ccc(C#CC(C)(C)O)cc2)Cc2cc(OC)ccc2O1 14981814 YJHQIKUNZKWLBA-NRFANRHFSA-N 379.500 3.991 30 50 GHEA C#Cc1ccc(C(=O)N2CC[C@]3(NC(=O)[C@H](CCCC)C(C)C)CCC[C@@H]23)nc1 1775993273 YMBHTBXVOUPPNQ-ZILOHOTNSA-N 395.547 3.779 30 50 GHEA Cc1cc(Cl)c2ncc(C#N)c(N[C@@H]3C[C@H](Cn4ccnc4)C[C@H]3O)c2c1 2325785992 XHCFQEYJVZTYCL-MORSLUCNSA-N 381.867 3.516 30 50 GHEA O/C(=N/CC1(N2CCSCC2)CCCCC1)N[C@@H]1CCCC12CCOCC2 328866581 ZULZUZXXVADKQK-GOSISDBHSA-N 395.613 3.591 30 50 GHEA C#CCCC1(CCC(=O)N2CCO[C@@H](c3ccc(OC(F)F)cc3)C2)N=N1 952879170 ASZAWBDCOBRWQC-MRXNPFEDSA-N 377.391 3.544 30 50 GHEA CC[C@@H](C)C(=O)N1CCC([C@H]2CCCN(c3ncc(C#N)cc3F)CC2)CC1 1775990807 HMPAVZRGCHYTPC-AEFFLSMTSA-N 386.515 3.984 30 50 GHEA Cc1cccc2oc(CCNC(=O)[C@H](Oc3ccccc3C#N)C(C)C)nc12 225426404 NAIOQSWRJIQUMR-OAQYLSRUSA-N 377.444 3.770 30 50 GHEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/Nc2ccc(C(=O)O)cc2)C1=O 12384063 KEVZSCAFUIXKAF-PTNGSMBKSA-N 391.379 3.684 30 50 GHEA CCc1ccc([C@H](C#N)NC(=O)c2cc(Br)c(O)c(OC)c2)cc1 2325884078 GJRLZOUMDONNOA-HNNXBMFYSA-N 389.249 3.720 30 50 GHEA N#Cc1ccc2nc(NC[C@@H](O)COc3cccc(C(F)(F)F)c3)ccc2c1 301985482 TUDOTSHYIMQEDQ-MRXNPFEDSA-N 387.361 3.977 30 50 GHEA N/C(=N\OC(=O)CC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 4906319 RYFHDUVOSILDDW-UHFFFAOYSA-N 389.411 3.981 30 50 GHEA C=CCCC(=O)NCCc1nnc(SCC(=C)Cl)n1-c1ccc(F)cc1 14994852 ALNKIPMDINWYJQ-UHFFFAOYSA-N 394.903 3.876 30 50 GHEA CC[C@@]12COC(=O)N1CCN(CCC(C#N)(c1ccccc1)c1ccccc1)C2 1857689361 BODXKVMAOIITJI-HSZRJFAPSA-N 389.499 3.803 30 50 GHEA CCOc1ccc(C(=O)C[C@@H]2S/C(=N/c3ccc(C(C)=O)cc3)NC2=O)cc1 238937250 URUUFZLQMASNJQ-IBGZPJMESA-N 396.468 3.780 30 50 GHEA C#CCCC1(CCC(=O)NCc2ccc(C(=O)N3CCCCCC3)cc2)N=N1 1875382187 UCOSEYOURBQMNG-UHFFFAOYSA-N 380.492 3.675 30 50 GHEA COc1ccc(OC)c(NC(=O)CCCC(=O)[C@@H](C#N)c2ccccc2C)c1 1614007 VHZUUYUENRFLOW-SFHVURJKSA-N 380.444 3.998 30 50 GHEA C=CCC(O)(CC=C)CNC(=O)c1csc2nc(-c3ccc(F)cc3)cn12 11934356 QZABIJUDWMHGRX-UHFFFAOYSA-N 385.464 3.815 30 50 GHEA C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)C(C)C)n1C 15067154 AVBXHAXSBGLPQO-HNNXBMFYSA-N 378.929 3.716 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1 4286224 YMSWSVPMCCJMOR-UHFFFAOYSA-N 395.444 3.770 30 50 GHEA C=CCN(CC=C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11820576 UFZMODQIHNPZTM-UHFFFAOYSA-N 391.515 3.939 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCC(C)CC1)C2 14537829 KIKHOQOQCPCUGJ-LJQANCHMSA-N 384.568 3.675 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccccc1 18189803 JBEZLEYZBGDNBQ-DNVCBOLYSA-N 381.403 3.583 30 50 GHEA CN(Cc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 19839355 BDQIUKDJOSRTRR-HXUWFJFHSA-N 382.573 3.967 30 50 GHEA C[C@@H]1CN(S(=O)(=O)c2cc(Br)cc(C#N)c2)c2ccccc21 153974841 IKQJHIGAROWPGK-LLVKDONJSA-N 377.263 3.633 30 50 GHEA C[C@@H](NC1(CNc2snc(Cl)c2C#N)CCOCC1)c1ccccc1 301559616 IMGJVJBOBPDNPJ-CYBMUJFWSA-N 376.913 3.980 30 50 GHEA CCc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1 51517577 HXEFJUHPEKDHPM-MTJSOVHGSA-N 388.880 3.605 30 50 GHEA Cn1ncc(/N=C/c2ccc(Br)s2)c1C(=O)NCc1ccco1 2798235 CURJVTNDMNRHGK-CAOOACKPSA-N 393.266 3.518 30 50 GHEA N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(Oc3ccccc3C(N)=O)cc1)C2 1476248310 JBNULHREZYPNQR-UHFFFAOYSA-N 398.422 3.997 30 50 GHEA C#CCN(C(=O)CCc1nnc([C@H](OC)c2ccccc2)o1)C1CCCCC1 12707385 LBGGNXQKGOGNPU-OAQYLSRUSA-N 381.476 3.533 30 50 GHEA CCC[C@@H](C)c1cc(NS(=O)(=O)c2ccc(C#N)c(Br)c2)n[nH]1 432768454 OXVAKGJWUUTGGP-SNVBAGLBSA-N 397.298 3.748 30 50 GHEA Cc1ccc(-c2cc(-c3c(C)nn([C@H](C)CC(=O)O)c3C)nc(N)c2C#N)o1 71416152 FEYYENQJSCJRNZ-SNVBAGLBSA-N 379.420 3.620 30 50 GHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)s1 5818723 NDORBBLSAHHVSA-INIZCTEOSA-N 377.425 3.629 30 50 GHEA C=C(C)CN(CC)C(=O)[C@H]1CCCN(C2CCN(CCc3ccccc3)CC2)C1 12470552 LGGARGCTXAVARW-QHCPKHFHSA-N 397.607 3.830 30 50 GHEA Cc1nn(-c2ccccn2)c2c1C(=O)/C(=C\Nc1ccc([N+](=O)[O-])cc1)CC2 4619070 CYLPFWSAQBRDMN-OWBHPGMISA-N 375.388 3.609 30 50 GHEA C#CCCC1(CCNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccccc2)N=N1 2325891440 GXARPUKMPDAKLS-UFYCRDLUSA-N 392.503 3.542 30 50 GHEA Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21 3861803 OLQIKGSZDTXODA-UHFFFAOYSA-N 382.437 3.725 30 50 GHEA C=CCOc1ccc([C@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 245326481 KSBQVHUJCKXUPQ-XHIHJMKYSA-N 388.427 3.760 30 50 GHEA N#CC1CCN(C(=O)c2ccc(-c3ccc(N4CCOCC4)cc3)cc2)CC1 534675302 NTCWCVSCMJCSLP-UHFFFAOYSA-N 375.472 3.566 30 50 GHEA C=CCN(Cc1ccccc1OC)C(=O)C1(c2ccccc2)CCN(C)CC1 952869682 MZYMGHWMTHTBMK-UHFFFAOYSA-N 378.516 3.873 30 50 GHEA CC(=O)Nc1ccc(N=CC(C#N)=[S@](=O)(O)c2ccc(Cl)cc2)cc1 334158481 QNUHYQBQZAVXPB-UHFFFAOYSA-N 375.837 3.513 30 50 GHEA COc1cccc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1 253471206 NRUMQCOWAWWCCF-ZWKOTPCHSA-N 393.233 3.798 30 50 GHEA O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1cc2ccccc2o1 2259696 ZUCZAINLLDMSCJ-UHFFFAOYSA-N 391.408 3.830 30 50 GHEA C=CCN1C[C@H](c2nc(CCc3ccccc3)nn2-c2ccc(F)cc2)CC1=O 65395654 URUCUWDTAPUPSR-GOSISDBHSA-N 390.462 3.694 30 50 GHEA N#C[C@H](C(=O)CCc1csc2nc(C3CC3)cn12)c1nc2ccccc2[nH]1 2325730645 GZGBGEXEUASROX-CQSZACIVSA-N 375.457 3.959 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccccn1 2522899 LNHPUYNZDNRSIV-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(C#N)cc1F 5063514 ZBEBDZFRNRRVPY-UHFFFAOYSA-N 392.419 3.733 30 50 GHEA C=CCn1c(CN(C)Cc2ccc(O)c(OC)c2)nnc1SCC(=C)Cl 15000282 TUNRJVQFTJOXHR-UHFFFAOYSA-N 394.928 3.655 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 628841 RHTGBSHHSSJXAR-IBGZPJMESA-N 383.444 3.582 30 50 GHEA C#Cc1cccc(NC(=O)CN(C)C(=O)c2cc3cc(Cl)ccc3n2C)c1 2325853203 HRYSVAPDKWYRFX-UHFFFAOYSA-N 379.847 3.524 30 50 GHEA Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1 1464677 UCSJLIKOWGXICD-HNNXBMFYSA-N 381.413 3.531 30 50 GHEA Cc1nn(C)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1Br 2782121 VOFGMAGNUHWGCJ-QMMMGPOBSA-N 393.310 3.801 30 50 GHEA O/C(Cc1c[nH]c2cc(Cl)ccc12)=N/CC1(N2CCCC2)CCOCC1 329089530 IMYDGAIYOCUUIV-UHFFFAOYSA-N 375.900 3.965 30 50 GHEA O/C(=N/[C@@H]1CCc2c(O)cccc21)N1CCC[C@@H]1c1n[nH]c(-c2ccccc2)n1 329353494 VAGGLOAFRBLENU-QZTJIDSGSA-N 389.459 3.916 30 50 GHEA CC1CCN([C@H](C/N=C(/O)N2CC[C@@H](O)C(C)(C)C2)c2cccs2)CC1 329446119 LYBMKWFUDUZVBI-SJLPKXTDSA-N 379.570 3.528 30 50 GHEA O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1 218061256 IUIHTTQDGFSVKW-DUPIZPNJSA-N 385.375 3.844 30 50 GHEA biogenic COc1ccc2[nH]c3c(=O)n(N=C[C@H]4[C@@H](C)C=C(C)C[C@H]4C)c(O)nc3c2c1 253532987 VJKINILCVSZAGY-ZENOOKHLSA-N 380.448 3.664 30 50 GHEA CC(C)(C)c1ccc(CN2CCN(Cc3cc(C#CCO)cs3)CC2)cc1 828644670 WTUGKMNURCOMLB-UHFFFAOYSA-N 382.573 3.707 30 50 GHEA CC(=O)O/N=C1C(=C2\C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1 13559451 MENDIXKFTXYTHJ-TWNGPSNKSA-N 398.216 3.505 30 50 GHEA in-vitro C#CCN(Cc1ccco1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1 13595125 KHOSSDCVKPSWHD-UHFFFAOYSA-N 388.782 3.915 30 50 GHEA NC(=O)C(=NOc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 409420680 KLULDOQZSMDLFI-UHFFFAOYSA-N 378.137 3.676 30 50 GHEA CCC#CCN1C[C@H]2CN(C(=O)c3cnsc3)C[C@]2(CCc2ccccc2)C1 1772708917 KTSPTEUEMJQSSD-GMAHTHKFSA-N 393.556 3.563 30 50 GHEA CC1(C)OB(c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)OC1(C)C 169955922 NOVQIKAFDWZNTL-UHFFFAOYSA-N 383.213 3.538 30 50 GHEA COc1cccc([C@@H]2c3c(C)[nH]c(=S)c(C#N)c3C[C@](C)(O)[C@@H]2C(C)=O)c1 170622438 KQWXTPOCQXAJOE-SBHAEUEKSA-N 382.485 3.577 30 50 GHEA COc1ccc(Br)cc1/C=N/n1c(-c2ccco2)n[nH]c1=S 1299255 XAWYALGIVNBVKS-LZYBPNLTSA-N 379.239 3.854 30 50 GHEA Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 5884251 ACWGEVVBWNDRGI-KRWDZBQOSA-N 391.452 3.938 30 50 GHEA CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1 13124906 SNLIHVVKCAQEBS-GHXNOFRVSA-N 376.162 3.723 30 50 GHEA CCOc1cc(C#N)c(NC(=O)COc2ccc3c(c2)CCC3)cc1OCC 1080813 WJHASMZDTYTDQS-UHFFFAOYSA-N 380.444 3.862 30 50 GHEA CN1CC[C@H](/N=C(/O)c2coc(C3CCOCC3)n2)[C@@H]1c1ccc(F)c(F)c1 329914434 PEKJOZDWKHVVRD-WMZOPIPTSA-N 391.418 3.597 30 50 GHEA N#Cc1ccc2nc(NC[C@H](O)COc3cccc(C(F)(F)F)c3)ccc2c1 301985481 TUDOTSHYIMQEDQ-INIZCTEOSA-N 387.361 3.977 30 50 GHEA C=CCN(Cc1nc(-c2cccc3ccccc23)oc1C)[C@@H]1CCS(=O)(=O)C1 15076225 PRVDLTMHYXFVJX-GOSISDBHSA-N 396.512 3.978 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 4728254 XVECVAGBDHULHI-VGOFRKELSA-N 389.451 3.927 30 50 GHEA C=CCn1c(=N)n(C[C@H](O)COc2ccc(Cl)cc2Cl)c2ccccc21 20351292 RKZQJYXXGJBSNG-AWEZNQCLSA-N 392.286 3.855 30 50 GHEA C=CCn1c(CN(C)Cc2ccc3c(c2)OCO3)nnc1SCC(=C)Cl 12512181 WJMDHAAQLJDVFX-UHFFFAOYSA-N 392.912 3.669 30 50 GHEA COc1cc(-c2nnc(S)n2/N=C/c2sccc2C)cc(OC)c1OC 5603307 DNFIHOBFZRLQLY-GIJQJNRQSA-N 390.490 3.512 30 50 GHEA Cc1cc(N2C[C@@H]3CN(C(=O)C45CC(C(C)(C)C)(C4)C5)C[C@]3(C)C2)c(C#N)cn1 2325794528 FWSVHDMGMZGZFG-VGCOFMIYSA-N 392.547 3.763 30 50 GHEA COC(=O)[C@H]1CN(C(=O)Nc2ccc(C#N)cc2C2CC2)Cc2ccccc21 933854262 DLCFMPFPZVQHRB-IBGZPJMESA-N 375.428 3.740 30 50 GHEA C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1cc2ccccc2o1 10478806 MJSAUCKDUARWHS-UHFFFAOYSA-N 382.489 3.982 30 50 GHEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/Nc2ccccc2C(=O)O)C1=O 4478351 SWSJJOXKLBXUBX-KAMYIIQDSA-N 391.379 3.684 30 50 GHEA C#CCCC1(CCC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)N=N1 952880407 KECNDDOZLFDXDX-UHFFFAOYSA-N 392.425 3.705 30 50 GHEA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 4952473 XNUQHZGUADFLDM-OAQYLSRUSA-N 388.471 3.719 30 50 GHEA O=C(CC1=C(c2ccccc2)CCC1=O)NCCOc1cccc2cccnc12 827801485 KKGYGZYGVBXEGT-UHFFFAOYSA-N 386.451 3.937 30 50 GHEA COc1cccc(CN2CCN(/C(S)=N\Cc3ccc(Cl)cc3)CC2)c1 13519200 ULFSEZIPIRNWAN-UHFFFAOYSA-N 389.952 3.952 30 50 GHEA C#CCCC1(CCC(=O)N2CCC(c3c[nH]c4ccc(C(=O)O)cc34)CC2)N=N1 1775985815 APBRBGCXVOCPOL-UHFFFAOYSA-N 392.459 3.928 30 50 GHEA C=CCn1c(SCC(=O)c2cc(C)n(CC)c2C)nnc1-c1ccncc1 6907598 OBGDBQZZUABOQA-UHFFFAOYSA-N 381.505 3.939 30 50 GHEA Cc1cccc(/C(N)=N/OC(=O)COc2ccc(Br)cc2Cl)c1 4723216 ONTRYXMJUPDZIP-UHFFFAOYSA-N 397.656 3.653 30 50 GHEA COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccccc1C 2860329 JWMJHKBPKHOOPU-FOKLQQMPSA-N 386.839 3.589 30 50 GHEA COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2c2ccc(C)cc2)c(OC)c1 4754977 CCSHTNKUOINPQD-LOVXZMAPSA-N 383.473 3.871 30 50 GHEA Cc1ncnc(N2CCC3(CC2)C[C@H]3c2nnc(-c3cccc(F)c3)o2)c1C#N 2325789407 OBNOJYRKNDCLFT-KRWDZBQOSA-N 390.422 3.620 30 50 GHEA Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1 1464678 UCSJLIKOWGXICD-OAHLLOKOSA-N 381.413 3.531 30 50 GHEA COc1ccc(CNc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[N+](=O)[O-])cc1 170003137 MJUDKNLXMJQPHT-UHFFFAOYSA-N 384.241 3.515 30 50 GHEA N#Cc1cc(Br)c(I)cc1C(F)(F)F 36533261 QGRFPBOWBYBSBU-UHFFFAOYSA-N 375.913 3.944 30 50 GHEA N/C(=N/OC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 18161836 KTPIJEJNSHMALF-UHFFFAOYSA-N 375.384 3.668 30 50 GHEA CC(C)(C)[C@@H](CN1CCCC1)NC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 426690494 ATPGRNKMYUHGPY-OAQYLSRUSA-N 376.504 3.861 30 50 GHEA COc1ccc(/C(N)=N/OC(=O)c2ccccc2-c2ccccc2)cc1OC 5013580 AYZFUDAWOUWNBP-UHFFFAOYSA-N 376.412 3.848 30 50 GHEA Cc1ccc(S(=O)(=O)/N=C(/N=c2/cccc[nH]2)c2ccc(Cl)cc2)cc1 16294388 LZYMNAKCQIFAMN-UHFFFAOYSA-N 385.876 3.713 30 50 GHEA CC(=O)c1c(C)cc(NC(=O)C2CCN(c3oc(C)nc3C#N)CC2)cc1C 882177842 WRCAIJUNQNKFJY-UHFFFAOYSA-N 380.448 3.529 30 50 GHEA COc1cc2nc(Cl)[nH]c(=N[C@H](C)Cc3ccc(C#N)cc3)c2cc1OC 2325824961 XHBPQKLOBIPVMW-GFCCVEGCSA-N 382.851 3.637 30 50 GHEA Cc1cc(Cl)nc(CNC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)c1 286894894 BIFMTCHHGDGHNE-UHFFFAOYSA-N 386.858 3.587 30 50 GHEA C#CCN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C1=O 13895043 NBUJWPPXLSSTQG-MHWRWJLKSA-N 384.369 3.533 30 50 GHEA C[C@@H](c1ccc(C#N)cc1)N1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1 372852805 WIGFBLKLEYPGOX-QXATTWAWSA-N 386.459 3.513 30 50 GHEA Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)CC1(C#N)CCC1 952887318 NMBKZQWBZKGPAT-FQEVSTJZSA-N 392.503 3.532 30 50 GHEA C[C@H](C(O)=Nc1sc2c(c1C#N)CCC2)N1CC[C@H](c2nc(C3CC3)no2)C1 328952649 CZUSUAQBZOAMIS-YPMHNXCESA-N 397.504 3.835 30 50 GHEA CCOc1ccccc1/C=N/n1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S 1300690 RCICUDQNUNKNKW-UDWIEESQSA-N 384.461 3.906 30 50 GHEA C=CCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccc3)cc2)CC1 12023784 AWIVJOWEVOGUEZ-UHFFFAOYSA-N 392.499 3.605 30 50 GHEA CCOC(=O)c1sc(NC(=O)COc2ccc(OCC)cc2)c(C#N)c1C 957103 ZYZMSMPEMMFBGG-UHFFFAOYSA-N 388.445 3.521 30 50 GHEA COC(=O)c1ccc(/C=C/C(=O)[C@@H](C#N)c2nc(-c3ccncc3)cs2)cc1 114619638 YVJNUYAKBWSMSL-BBOMDTFKSA-N 389.436 3.881 30 50 GHEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)C(=O)NC1=S 1178606 OIGGOLINSAQLFP-LICLKQGHSA-N 399.903 3.560 30 50 GHEA C=CCn1c(=O)c(CNCCCn2nc(C)cc2C)cc2cc3c(cc21)CCC3 15001432 YUVMIHMGNCSGLD-UHFFFAOYSA-N 390.531 3.669 30 50 GHEA Cc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)cc2Cl)cc1 4689890 SWSYXGYBHIHGJJ-UHFFFAOYSA-N 397.656 3.653 30 50 GHEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(Cc2ccon2)C1 328608095 XYIPRZHKZUQNNV-MRXNPFEDSA-N 379.464 3.564 30 50 GHEA COc1cc(OC)c(OC)cc1C=NN1CCN(c2ccc(Cl)cc2)CC1 244715997 LGNSNTFKQUBFOR-UHFFFAOYSA-N 389.883 3.522 30 50 GHEA C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccncc1 7171896 UEPIZMBFHIYELD-CQSZACIVSA-N 395.488 3.654 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2)cc1OC 4914318 OTXJSSIFTANOPH-RDJZCZTQSA-N 395.430 3.847 30 50 GHEA C[C@H](C(O)=Nc1ccc2c(c1)OCCCO2)N1CC2(CCC2)[C@H]1[C@H]1CCCO1 329776486 JYKCXXBUROQEDX-XFQXTVEOSA-N 386.492 3.858 30 50 GHEA O=C1CCCC2=C1[C@@H](c1cccnc1)N=C(Nc1nc3ccccc3s1)N2 19890761 FWCFVSABIOTGAM-GOSISDBHSA-N 375.457 3.811 30 50 GHEA C=CCOC(=O)COc1cc2c(C(=O)OCC)c(C)oc2cc1Br 2206506 XGLCPWGCGPBIHK-UHFFFAOYSA-N 397.221 3.788 30 50 GHEA biogenic CCc1ccc2[nH]c3nc(N/N=C/c4cc(OC)ccc4OC)nnc3c2c1 5031165 VKMGHUOPCFGYRR-SRZZPIQSSA-N 376.420 3.532 30 50 GHEA C=CCn1c(SCC(=O)c2ccc(OC)c(C)c2)nnc1-c1ccncc1 5050756 GRBVWGHFDSCPGB-UHFFFAOYSA-N 380.473 3.818 30 50 GHEA C=CCn1c(=O)c(C(=O)Nc2cc(Cl)ccc2OC)c(O)c2ccccc21 100680459 RHTAVLDBKOYVHM-UHFFFAOYSA-N 384.819 3.807 30 50 GHEA CC(=O)NC1CCN(C(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)CC1 426432136 XCMVRKJNNGUVPA-UHFFFAOYSA-N 381.863 3.619 30 50 GHEA C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccn1 2415419 FJCHXOFZOQWGMY-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA Cc1c(Br)cnn1[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCC2 2802728 LBZKQBDVXUZENW-SNVBAGLBSA-N 393.310 3.966 30 50 GHEA N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226921595 HJIGPBHCAOPVGF-BHDDXSALSA-N 395.418 3.609 30 50 GHEA Cn1c(CCCNC(=O)CC2=C(c3ccccc3)CCC2=O)nc2ccccc21 952987046 IUZJXPVJCGBDPL-UHFFFAOYSA-N 387.483 3.829 30 50 GHEA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC(=O)c1ccccc1 8254294 JMQYKTSQDQYZLP-HXUWFJFHSA-N 394.427 3.521 30 50 GHEA C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccco1 9483224 QOPSXXPPOIGDMS-HNNXBMFYSA-N 393.487 3.860 30 50 GHEA CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 62624861 FAZBDRGXCKPVJU-MRXNPFEDSA-N 382.434 3.701 30 50 GHEA in-vitro,metabolite CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 1215319 HMTJTBOKYRGAKG-IBGZPJMESA-N 384.432 3.823 30 50 GHEA CCn1c(N=C(O)c2cnn3c2C[C@@H](C/N=C(/C)O)CC3)nc2cc(F)ccc21 328602945 DGZRZQSTDQJRLJ-ZDUSSCGKSA-N 398.442 3.567 30 50 GHEA CC[S@](=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N 21298373 FNELVJVBIYMIMC-XMMPIXPASA-N 397.209 3.779 30 50 GHEA biogenic,in-vitro C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC(C)C)n1Cc1ccccc1 55153609 RKXVUBMYWUGESQ-UHFFFAOYSA-N 389.565 3.759 30 50 GHEA CC(C)c1nc([C@H]2CCCN(/C(O)=N/C3CCN(C4CCCC4)CC3)C2)no1 330132539 QLTIZIBSJNCPMM-INIZCTEOSA-N 389.544 3.693 30 50 GHEA C[C@H](C(=O)O)n1cc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c2ccccc21 71763208 CPIVQXBVJRYTOA-CYBMUJFWSA-N 383.411 3.865 30 50 GHEA Cc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1 32575598 ZBIMTDGGZGKQOY-UCQKPKSFSA-N 396.516 3.896 30 50 GHEA CCc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)cc1 32575583 KBJNFCJIECYQQW-MTJSOVHGSA-N 388.880 3.605 30 50 GHEA CC(C)(C)c1nn2cnnc2n(/N=C/c2c3ccccc3cc3ccccc23)c1=O 4279713 ABJYAACAJZVFFF-DHRITJCHSA-N 396.454 3.772 30 50 GHEA COc1cc(NC(/N=C(/C)O)=N\c2nc(C)cc(C)n2)c(OC)cc1Cl 17180488 FHMXUNDLVLVVIA-UHFFFAOYSA-N 377.832 3.840 30 50 GHEA COc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccc(C(C)(C)C)cc1 2958523 GUEIACWLGRBCAQ-AFUMVMLFSA-N 394.475 3.924 30 50 GHEA COc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 4724670 WJIWECQNIVGPGY-MEGCXXLRSA-N 397.500 3.647 30 50 GHEA C=CCOc1ccccc1CN(CC)C(=O)c1cc(-c2cnn(C)c2C)on1 55344611 RODDLLDJLKFABT-UHFFFAOYSA-N 380.448 3.611 30 50 GHEA CC[C@@H](C)c1ccccc1OCC(=O)N1CCN(c2ccccc2C#N)CC1 505709412 PJWGHIPSCVEUOL-GOSISDBHSA-N 377.488 3.799 30 50 GHEA CCn1c(SCC#CCO)nc2sc(C)c(-c3ccc(F)cc3)c2c1=O 2325875426 RGLIQQQCCLUSQQ-UHFFFAOYSA-N 388.489 3.680 30 50 GHEA O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccc([N+](=O)[O-])c1 2377868 INCCLWQMCMKDSF-UHFFFAOYSA-N 395.396 3.597 30 50 GHEA Cc1cccc(/N=C2/NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)n1 9009631 LXVSOJRCRJVFND-CYBMUJFWSA-N 376.279 3.614 30 50 GHEA COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1Cn1cc(Cl)cn1 6827978 WNUIRFOBWCTPFI-HWKANZROSA-N 391.258 3.876 30 50 GHEA Cc1nc(N=C(O)N2C[C@H](C)O[C@]3(CCO[C@H]3C)C2)ccc1-c1ccccc1 329768385 DRHYYRPFLSGXBJ-GIMINZRKSA-N 381.476 3.871 30 50 GHEA COc1ccc([C@@H]2O[C@@]34CCCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 245310420 JERHUPHLSFJQFB-IDPBPBMLSA-N 376.416 3.594 30 50 GHEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C1=O 981581 RYVDHMUODGIOSU-LDADJPATSA-N 394.452 3.550 30 50 GHEA CC1(C)OB(c2cc(OC[C@@H]3CCCCO3)cc(C(F)(F)F)c2)OC1(C)C 169936557 BMZHYBAXJQFTLD-HNNXBMFYSA-N 386.219 3.953 30 50 GHEA CC1(C)OB([C@@]23CCN(Cc4ccccc4N4CCOCC4)C[C@H]2C3)OC1(C)C 1776002980 OYKSTHPWYYJLTM-AUSIDOKSSA-N 398.356 3.581 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccnc1 1075138 RIBXXEUHEHBSNU-UHFFFAOYSA-N 387.415 3.535 30 50 GHEA Cc1c(NS(=O)(=O)c2cnc(C3CC3)s2)ccc(Br)c1C#N 2325756743 CLHGPDVSZQEWIN-UHFFFAOYSA-N 398.307 3.764 30 50 GHEA Cc1noc([C@@H]2CCN(c3oc([C@H]4C[C@@H]4c4cccc(F)c4)nc3C#N)C2)n1 1857798862 DGAVMQFIQHCRFO-BMFZPTHFSA-N 379.395 3.642 30 50 GHEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(F)c1 2885281 YQGXTWIPSZCLLF-UHFFFAOYSA-N 382.464 3.925 30 50 GHEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccccc1F)c1cccs1 8996275 YYDPPCFHBJUJMY-ZDUSSCGKSA-N 387.417 3.522 30 50 GHEA COC(=O)/C(=C/C(=O)c1ccc(Br)cc1)Nc1ccc(OC)cc1 100274415 RAQMXOQWRYJWEH-WJDWOHSUSA-N 390.233 3.809 30 50 GHEA N#Cc1ccc(F)cc1CN1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 468971866 NVLYSJGIUSRGDB-UHFFFAOYSA-N 392.261 3.962 30 50 GHEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(Cc2ccon2)C1 328607994 XYIPRZHKZUQNNV-INIZCTEOSA-N 379.464 3.564 30 50 GHEA N#Cc1cnc(Cl)c(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1 170601473 RUIQLFQYFCTVMQ-UHFFFAOYSA-N 388.814 3.713 30 50 GHEA Cc1cccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(C#CC(C)(C)O)o2)c1 1506398283 BBWNZNYVQAPPID-FQEVSTJZSA-N 381.472 3.532 30 50 GHEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1O 217664318 LJLZVCYPXBRPLP-CYBMUJFWSA-N 396.395 3.719 30 50 GHEA biogenic C/C(=N\N=c1\[nH]c(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc([N+](=O)[O-])c1 35653436 QQHLASDIWSZZSP-YBFXNURJSA-N 383.389 3.885 30 50 GHEA N#Cc1ccccc1CS(=O)(=O)c1oc(-c2ccc(Cl)cc2)nc1C#N 227155275 CGAHBCQBEHIWAI-UHFFFAOYSA-N 383.816 3.712 30 50 GHEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 241776904 RTLGDWBESDTLFE-MDYRTPRTSA-N 387.480 3.542 30 50 GHEA C=CCN(CC=C)c1ccc(-c2nc(-c3cccc(OC)c3OC)no2)cn1 12713429 KXXFCLTYBACCLF-UHFFFAOYSA-N 378.432 3.994 30 50 GHEA C=CCN(C(=O)NCCn1c(O)nc2ccccc21)[C@H]1CCc2ccccc21 2325745661 NTHAKUJDQFMJOQ-IBGZPJMESA-N 376.460 3.627 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@@]3(CCCN(Cc4ccccc4)C3)C2)N=N1 2325892521 QEQYVXDJGFWGAZ-JOCHJYFZSA-N 378.520 3.857 30 50 GHEA C#CCCC1(CCC(=O)Nc2nc3ccccc3n2CCN(CC)CC)N=N1 2325894616 CPUKOZPRTJPIHW-UHFFFAOYSA-N 380.496 3.672 30 50 GHEA CN(CCN(C)/N=C/c1cc(Cl)ccc1O)/N=C/c1cc(Cl)ccc1O 2901199 RYIZKVFEQNDYQA-XHQRYOPUSA-N 395.290 3.636 30 50 GHEA CCN(CC)c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)c(O)c1 4872925 HBXPTBFGQWUKLC-FYJGNVAPSA-N 397.504 3.580 30 50 GHEA C/C(=N/Nc1ccc(F)cc1)c1ccc(N2CCN(CCC#N)CC2)c(F)c1 22078816 BMSPKMXLTCNRRD-XYGWBWBKSA-N 383.446 3.837 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 4987510 UVIJFKXVUDECGM-MAUKXSAKSA-N 377.440 3.708 30 50 GHEA CCOc1ccc(NC(=O)N2CCC(OCc3cccnc3)CC2)cc1C#N 299784306 HNZMSGKPBLCJRU-UHFFFAOYSA-N 380.448 3.565 30 50 GHEA Cc1nc2ccccc2n1/N=C/c1cc(C(F)(F)F)ccc1N(C)CC(=O)O 170692361 DEDDTEXCBLFYHR-AUEPDCJTSA-N 390.365 3.767 30 50 GHEA C#CCNC(=O)c1cccc(-c2noc(-c3cnn(CC(C)C)c3C(F)F)n2)c1 761799010 TWEUHHGCMQYELI-UHFFFAOYSA-N 399.401 3.557 30 50 GHEA COc1cc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc(OC)c1OC 1288697 AIWNWGILBNZOKU-YBFXNURJSA-N 376.482 3.896 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 13285561 ATOCIHLBILOHPL-MRXNPFEDSA-N 376.250 3.590 30 50 GHEA N#Cc1ccnc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2[C@H]3Cc2ccccc2)c1 2356133765 CDHNVOQXYZPOMI-URVUXULASA-N 382.467 3.522 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)C)cc1 6813285 WLTHUQMGCJTGJV-LJQANCHMSA-N 383.444 3.936 30 50 GHEA O/C(COc1ccc(Oc2ccccn2)cc1)=N/Cc1noc(C(F)(F)F)n1 328594578 VQHNRELCKYSDBB-UHFFFAOYSA-N 394.309 3.811 30 50 GHEA N#Cc1cccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cccs3)C2)c1 72425320 VYHHFJPQAUXNAO-PZJWPPBQSA-N 379.529 3.675 30 50 GHEA Cn1cc(C(O)=Nc2ncc(C34CC5CC(CC(C5)C3)C4)[nH]2)c([C@H]2CCOC2)n1 329499622 KBKPLCOEJAZEES-IGMNZBQBSA-N 395.507 3.751 30 50 GHEA C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(CCOC)C2=O)cc1OC 2984568 WDFNKXLQEYFQGS-UVTDQMKNSA-N 399.921 3.761 30 50 GHEA C/C(O)=N/[C@@H]1CC[C@@H](C(F)(F)F)N(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1 328591145 YZTCAPCHHMTNPD-JGOVJGDKSA-N 385.342 3.506 30 50 GHEA O=C(O)c1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1 6198846 HQHAJXHJGQYBJB-UHFFFAOYSA-N 380.425 3.632 30 50 GHEA C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(Cl)nn1 65363692 ZQXIOTTXZNHOAJ-AWEZNQCLSA-N 395.850 3.663 30 50 GHEA Cc1ccc2[nH]c3nc(N/N=C/c4cc5c(cc4Cl)OCO5)nnc3c2c1 5008836 OXMUBDGHBCJYDL-IFRROFPPSA-N 380.795 3.643 30 50 GHEA COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1 5645105 YXPNKGAUKZYHSX-NRFANRHFSA-N 389.455 3.697 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Cl)c1 9271505 FKRGEJFRVZORKI-HNNXBMFYSA-N 377.849 3.626 30 50 GHEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1 19880458 ZXLASMGAMDNLNY-OAQYLSRUSA-N 392.499 3.950 30 50 GHEA OCC#Cc1ccc(CN2CC[C@@]3(CCCN(Cc4ccc(F)cc4)C3)C2)s1 20203103 MXYGCKDNXIBMTQ-HSZRJFAPSA-N 398.547 3.719 30 50 GHEA C=CCn1cc(-c2c(-c3ccccc3)ncn2CCSc2cnn[nH]2)cn1 65384196 SSEQJXVAINFUPC-UHFFFAOYSA-N 377.477 3.510 30 50 GHEA N#Cc1nc(-c2ccc(F)cc2)oc1NC[C@H](c1ccccc1)N1CCOCC1 1775975116 DVKJPOFXMJETTA-HXUWFJFHSA-N 392.434 3.838 30 50 GHEA N/C(=N\c1ccccc1)S[C@@H]1CC(=O)N(c2cccc3ccccc23)C1=O 18181480 NVQSZIVJOBGPBU-GOSISDBHSA-N 375.453 3.851 30 50 GHEA CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(C)cc1 3859507 DIZMTCQKBOCTSY-MRXNPFEDSA-N 387.233 3.642 30 50 GHEA CN(CCCN1CCCCCC1)C(=O)c1ccc(-c2cccc(C#N)n2)cc1 426623244 OVPAQHYRLRFIJX-UHFFFAOYSA-N 376.504 3.958 30 50 GHEA 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(-c2ccc(Cl)cc2)o1 245309129 BNGCXIRZEOVYLM-HBJARIJESA-N 392.842 3.987 30 50 GHEA O=C1[C@H]2[C@H]3C(=C4CCCC4)[C@H]([C@H]2C(=O)N1c1ccccc1)[C@@]12O[C@@]31[C@H]1CC[C@H]2C1 257355428 APVQSBZTKUBIGU-BQVSOVAOSA-N 387.479 3.860 30 50 GHEA N#CC1(CCCN2CCc3ccc(Br)cc3CC2)CCOCC1 2325779237 QSXCTDHUEDHTTE-UHFFFAOYSA-N 377.326 3.950 30 50 GHEA C#CCCC1(CCC(=O)N2CCN(Cc3ccccc3)[C@@](C)(C3CC3)C2)N=N1 2325886914 NTTGWLIKOUDZDM-JOCHJYFZSA-N 378.520 3.855 30 50 GHEA Cc1ccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c(Br)c1 4690137 VOGMBCLMOPECSF-UHFFFAOYSA-N 397.656 3.653 30 50 GHEA CO[C@H]1CCCCC[C@@H]1NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1 1776007495 GVRXTNXJHIVIGV-IRXDYDNUSA-N 380.338 3.602 30 50 GHEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cccc3c2COC3)C1 2100478109 RZJBSRNMIZRQGD-KRWDZBQOSA-N 392.455 3.528 30 50 GHEA CCN(CC)CCOC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2C)c1 328591580 VIWDMXGIDSTBMG-UHFFFAOYSA-N 379.460 3.618 30 50 GHEA C=CCOc1cc(Cl)c(CN2CCCC[C@H]2CCNC(C)=O)cc1OC 952961226 AJCQWOKSDJPVBV-KRWDZBQOSA-N 380.916 3.794 30 50 GHEA N#Cc1cc(N2CCC(F)(F)CC2)cc(N2CCC(F)(F)CC2)c1[N+](=O)[O-] 795272208 OTOQPACMAMUHBH-UHFFFAOYSA-N 386.349 3.937 30 50 GHEA CCN/C(=N\c1ccccc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 6240619 FTCFZEHIRWFPEI-GOSISDBHSA-N 397.500 3.748 30 50 GHEA N#Cc1cc(C[C@H]2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)C2)ccc1F 2325792752 KHVWAUXMLZNOGI-QGZVFWFLSA-N 391.446 3.529 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1-c1ccncc1 10677195 DDNGFOUZWSKQEU-UHFFFAOYSA-N 383.452 3.704 30 50 GHEA O=C1N/C(=N/N=C/c2cccs2)S[C@H]1Cc1ccc(Br)cc1 9108642 WXBLETVCMNYDOC-YRUBURHZSA-N 394.319 3.675 30 50 GHEA C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2[C@H](C)c2nnc(O)[nH]2)c1C 67820242 UIJGXSDJUXYJEF-OAHLLOKOSA-N 389.463 3.649 30 50 GHEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccc3C)nc21 334160350 BOMZJHNOEXSYMN-UHFFFAOYSA-N 390.472 3.600 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(F)F)cc1 19901563 AQJILXZVAAAFGC-KRWDZBQOSA-N 377.387 3.819 30 50 GHEA C#CCCC1(CCC(=O)N2C[C@H](CC(=O)N(C)C)c3cc(Cl)ccc32)N=N1 952879610 FUVAKNCXWZAOMD-AWEZNQCLSA-N 386.883 3.604 30 50 GHEA COc1ccc(CCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 170179059 OJRNFGPVBMYSQR-UHFFFAOYSA-N 391.496 3.573 30 50 GHEA O=S(=O)(/N=C(\Nc1ccncc1)C(Cl)(Cl)Cl)c1ccccc1 6244613 OFFVJKIMRHTROA-UHFFFAOYSA-N 378.668 3.651 30 50 GHEA N#CCCn1cc(/C=C2\N=C(c3ccccc3)OC2=O)c(-c2ccc(F)cc2)n1 5576516 GVEXGZQSTWPMHQ-UYRXBGFRSA-N 386.386 3.947 30 50 GHEA CC(C)Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1 6563893 SQABRNURTPWLQC-KEBDBYFISA-N 394.880 3.580 30 50 GHEA O/C(=N/[C@H]1CCOC2(CCC2)C1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F 330247549 YYFWFRYCHQXOLG-LBPRGKRZSA-N 398.360 3.832 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)cc1F 5932035 RQPKMIGITFUHAM-IBGZPJMESA-N 392.386 3.901 30 50 GHEA C=CCC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 12370878 WRSRYPVHNSMIQR-UHFFFAOYSA-N 376.456 3.656 30 50 GHEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 19852390 WAMOEQDUWKBPRG-HXUWFJFHSA-N 377.419 3.827 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(F)c2)nc2sc(C)cc2c1=O 784840 JIYXQTMXSZONRS-UHFFFAOYSA-N 389.477 3.822 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br 19772557 ONDGPJIPBLZDKC-INIZCTEOSA-N 376.250 3.590 30 50 GHEA C=C(Cl)CN(CC[C@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 3053596 OVZAOFHDHHYMPN-IBGZPJMESA-N 379.909 3.862 30 50 GHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 4820027 FAPLLIUMSCZXAJ-KRWDZBQOSA-N 391.814 3.913 30 50 GHEA CCCCCCCCCCn1c(N[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 100664503 JMBYYQXNCKLDAP-HNNXBMFYSA-N 377.533 3.774 30 50 GHEA CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1 13569195 WXHXONKELNVFCV-IBGZPJMESA-N 382.460 3.543 30 50 GHEA C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 170629591 DQFCDSFMHQJUJW-APPDUMDISA-N 378.354 3.958 30 50 GHEA C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC 5073397 FYEWAFSUJLWJJD-WQRHYEAKSA-N 392.411 3.764 30 50 GHEA CCN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N/c1cccc(C)c1 1875258187 AYAJMIOPEAJQCX-MLSMKVKPSA-N 381.501 3.653 30 50 GHEA N#Cc1c(N)sc2c1CCN(c1cncc(OCc3cccc(Cl)c3)n1)C2 170658281 GBXCKNBNTQDMOZ-UHFFFAOYSA-N 397.891 3.787 30 50 GHEA O=[N+]([O-])c1ccc(-n2cccc2/C=N/n2c(S)nnc2-c2ccccc2)cc1 5428554 KKLPXLVOICMMJQ-DEDYPNTBSA-N 390.428 3.815 30 50 GHEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@@H](O)c4cccc(O)c4)[C@H]3C[C@@H]12 252695163 VUCLZXQOYVRHRE-DTRVVKHVSA-N 399.531 3.672 30 50 GHEA biogenic C=C(C)Cn1c(Sc2ncncc2Br)nnc1-c1ccncc1 152032297 AUNPLTOJRMNSLN-UHFFFAOYSA-N 389.282 3.620 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccs2)cc1OC 4986756 AFBQJBAHWZPCMU-ZIAGYGMSSA-N 383.469 3.770 30 50 GHEA Cc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C 17081052 IBJCDXKRRNMNMA-YCYFYPMKSA-N 396.491 3.945 30 50 GHEA CC1(C)[C@@H]2C[C@@H]1CC=C2[C@@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 252694813 QKOHRCZMOIYJBF-SCHCWJJYSA-N 376.460 3.815 30 50 GHEA biogenic C=CCOc1cc(Br)c(/C=C2\SC(=O)NC2=O)cc1OCC 13915134 YOFSJDFKHLWKHM-QPEQYQDCSA-N 384.251 3.737 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccccc1 18008927 IGODXXOUXQMNSQ-FQEVSTJZSA-N 388.398 3.999 30 50 GHEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1O 217664228 LJLZVCYPXBRPLP-ZDUSSCGKSA-N 396.395 3.719 30 50 GHEA biogenic COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccs2)cc1OC 4986755 AFBQJBAHWZPCMU-KBPBESRZSA-N 383.469 3.770 30 50 GHEA C=CCc1ccc(OCC(=O)N2CCC[C@H](N3[C@H](C)CC[C@H]3C)C2)c(OC)c1 241121892 JEPBPCIQSFCMSC-GGPKGHCWSA-N 386.536 3.666 30 50 GHEA COc1ccc(-c2nnc(S)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1 252429415 LWFDYGDSYZJJJL-UHFFFAOYSA-N 389.824 3.686 30 50 GHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C[C@@H](C)c3ccccc3)CC2)C1=O 11966932 FCVHECJQEWSRPM-JPYJTQIMSA-N 383.536 3.779 30 50 GHEA C=CCC1(OCc2ccccc2)CCN(C(=O)N[C@@H](C)Cn2cccn2)CC1 426358316 NANCHBSQLKCBCO-IBGZPJMESA-N 382.508 3.609 30 50 GHEA Cc1c([C@H](C)NCc2ccc(C#CCCO)cc2)cnn1-c1cccc(F)c1 12195266 QCJVTWHWDBYBRX-KRWDZBQOSA-N 377.463 3.905 30 50 GHEA COC(=O)[C@H]1C(=O)C=C(Nc2ccc(F)cc2F)C[C@H]1c1ccc(OC)cc1 1079995 RAJVALZDSQTAET-OXJNMPFZSA-N 387.382 3.815 30 50 GHEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccccc1I 4913080 BYGHOEOCACOAIB-LLVKDONJSA-N 395.240 3.538 30 50 GHEA N#Cc1cccnc1N1CCC2(CC1)CC(=O)N(Cc1ccc(Cl)cc1)C2 77517596 PGDXIUINBYEXHJ-UHFFFAOYSA-N 380.879 3.626 30 50 GHEA C=C(C)CC[C@H](C)N1CCC(N2CCC(C(=O)NCc3cccnc3)CC2)CC1 12307818 RIQFAJAAVDRRQX-FQEVSTJZSA-N 398.595 3.619 30 50 GHEA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NCC)cc2)cc1 2521714 ZMEKVSDCYIUXJY-HZHRSRAPSA-N 399.516 3.903 30 50 GHEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)cc1 229903217 YPNVUYNTXIEDTP-WEJKZJQNSA-N 386.451 3.797 30 50 GHEA N#C[C@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1F 170623251 QWKVNDZWOTUTCQ-AWEZNQCLSA-N 390.296 3.889 30 50 GHEA CCC#CCN1C[C@@H]2CN(C(=O)c3cnsc3)C[C@]2(CCc2ccccc2)C1 1772708911 KTSPTEUEMJQSSD-GGAORHGYSA-N 393.556 3.563 30 50 GHEA COc1cc(/C=N/NC(N)=S)ccc1OCCSc1ccc(Cl)cc1 2971109 XCURJIUCLVRVMH-RGVLZGJSSA-N 395.937 3.687 30 50 GHEA Cc1nnsc1CN(C)Cc1ccc(C(=O)Nc2sccc2C#N)cc1 65456596 QZIXDWHGWJFYMI-UHFFFAOYSA-N 383.502 3.664 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3cc(N4CCCC4)nc(C)n3)C2)n1 72462492 AJIJWWCXDZUUGC-GOSISDBHSA-N 376.508 3.653 30 50 GHEA Cc1ccc(N/C(N)=N\c2nc(=O)cc(CSc3ccc(C)cc3)[nH]2)cc1 18059406 BKMHJEIFWUNNEE-UHFFFAOYSA-N 379.489 3.737 30 50 GHEA aggregator N#Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1 8748427 SRIONNAXOXNXRF-UHFFFAOYSA-N 375.457 3.700 30 50 GHEA Cc1[nH]c(=NCC2(c3cccc(Br)c3)CCOCC2)ccc1C#N 488072340 FAOXJRKUKHBFDL-UHFFFAOYSA-N 386.293 3.606 30 50 GHEA C=CCn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21 245227036 XJEYIBOJDACAPL-IMJPHPDISA-N 385.467 3.523 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C)S1)C1CCCCC1 5101315 DBQBZCNXCHCESP-QIWJOQEQSA-N 386.521 3.867 30 50 GHEA CC(C)Cc1ccc(CN2CCC[C@H](NC(=O)C3=CC(=O)CC(C)(C)O3)C2)cc1 11754022 LMZZMFSUYSJSCU-FQEVSTJZSA-N 398.547 3.618 30 50 GHEA N#Cc1cc(-c2ccccc2)c(-c2ccccc2)nc1N1C[C@H](CO)C2(COC2)C1 1875288031 KYKJRBKIUIIHNV-OAQYLSRUSA-N 397.478 3.732 30 50 GHEA C#CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1 15083369 WRUYHICJCBYDKL-OAHLLOKOSA-N 393.834 3.760 30 50 GHEA N#Cc1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CCCC2 689419 AKNJWENBBGECNR-MRXNPFEDSA-N 383.498 3.940 30 50 GHEA CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C 8398297 SHISRMWAJZOLSO-UHFFFAOYSA-N 380.558 3.973 30 50 GHEA O=C1[C@H]2[C@H]3C(=C4CCCC4)[C@H]([C@H]2C(=O)N1c1ccccc1)[C@]12O[C@]31[C@H]1CC[C@H]2C1 257355429 APVQSBZTKUBIGU-MXKNGFQMSA-N 387.479 3.860 30 50 GHEA Cc1noc([C@@H]2CCN(c3oc([C@@H]4C[C@H]4c4cccc(F)c4)nc3C#N)C2)n1 1857798865 DGAVMQFIQHCRFO-VNQPRFMTSA-N 379.395 3.642 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC(Oc2cccnc2)CC1 827913503 QLTZUIKHLKHIOS-UHFFFAOYSA-N 376.456 3.658 30 50 GHEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@]12C#N 169299464 XJNIDPXCCOSCQA-UHOSZYNNSA-N 397.573 3.785 30 50 GHEA N#C[C@H](NC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)c1ccccc1 1875365046 FYGXKNYRPAZLRY-KRWDZBQOSA-N 381.233 3.834 30 50 GHEA CN/C(=N\c1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O 4749003 YSWFTCJAYKCNSU-OAHLLOKOSA-N 391.855 3.751 30 50 GHEA N#Cc1ccc(F)c(CNC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)c1 464055046 WCMJSKVPSQUDRQ-UHFFFAOYSA-N 399.223 3.780 30 50 GHEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2ccccc2C(F)(F)F)ccc1F 286143826 ZBINFIMDOWOJRE-GUYCJALGSA-N 378.325 3.664 30 50 GHEA Oc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1 239030627 CDGPPGCEYYZDBQ-UHFFFAOYSA-N 385.467 3.819 30 50 GHEA C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccccn1 6727207 CTCDNDNXBULQEI-UHFFFAOYSA-N 399.907 3.588 30 50 GHEA C=CCN(Cn1c(=O)sc2ccccc21)Cn1c(=O)sc2ccccc21 25558485 IOOCAMFUKSCXIX-UHFFFAOYSA-N 383.498 3.543 30 50 GHEA Cc1ccc(S(=O)(=O)OC2CCN(C(=O)OCc3ccccc3)CC2)cc1 1574024 QTGVXQVMKCJZTR-UHFFFAOYSA-N 389.473 3.502 30 50 GHEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1 1857721997 BNHBNWSMFZBSCK-LJQANCHMSA-N 394.471 3.629 30 50 GHEA Cc1cncn1C1CCN(C(=O)c2cn(CCCC#N)c3ccccc23)CC1 369079793 XYFNFUYABXZNKX-UHFFFAOYSA-N 375.476 3.927 30 50 GHEA NC(=O)SC/C(=N/S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 18029452 KLGOSFGFMNKWQX-UHFFFAOYSA-N 399.497 3.851 30 50 GHEA COc1ccccc1[C@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CCC2 20068983 ZJRJUQXBSFSDFV-NRFANRHFSA-N 389.455 3.697 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2)c1 4916340 IIKMVOUGCBXNCD-KBXCAEBGSA-N 395.430 3.847 30 50 GHEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc4c(c2)OCCO4)CC(=O)O3)C1=O 217766266 UNUFQDGWOQENGC-CQSZACIVSA-N 378.380 3.768 30 50 GHEA biogenic CCOc1ccc(NC(=O)N2CCC[C@H](OCc3cccnc3)C2)cc1C#N 96133029 IMKMKHPLLDKNAP-IBGZPJMESA-N 380.448 3.565 30 50 GHEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1 16713104 DZQSVHGCPHUKCU-RHLNUJDMSA-N 386.908 3.570 30 50 GHEA C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1O 2856794 RSXAIOFLAASSJP-UHFFFAOYSA-N 381.457 3.916 30 50 GHEA N#Cc1ccc2[nH]c(-c3ccccc3OCCCCN3CCOCC3)nc2c1 55072371 SCNQLLXFGATEFE-UHFFFAOYSA-N 376.460 3.593 30 50 GHEA Cc1ccn(-c2ccccc2N=C(O)N2CCCN3c4ccccc4C[C@H]3C2)n1 329462734 SZYLNVBHEMYLMG-IBGZPJMESA-N 387.487 3.863 30 50 GHEA CCNC(=O)c1cccc(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1 299760549 WIDAMIDZNMXBCJ-UHFFFAOYSA-N 376.460 3.526 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(C)cc2)cc1 19923061 SBTAFGRGXLBBRS-HXUWFJFHSA-N 393.439 3.747 30 50 GHEA C[C@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1 1875254982 DXKKYXRSSLAAHW-ZDUSSCGKSA-N 386.858 3.840 30 50 GHEA Cc1ccc(N2N=C(c3ccccc3)/C(=N\Nc3ccc(C(=O)O)cc3)C2=O)cc1 2050024832 BWKYAUXADLKSFX-NJNXFGOHSA-N 398.422 3.912 30 50 GHEA Cc1cc(C)c(C#N)c(-c2cccc(C(=O)N[C@H](C)c3nc(C4CC4)no3)c2)n1 426381463 NYFXFLCRGKICAV-CQSZACIVSA-N 387.443 3.989 30 50 GHEA O=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@H](c1cccnc1)n1ncnc1N2 18219453 YUDHMRPYNIRIDX-KUHUBIRLSA-N 377.835 3.742 30 50 GHEA C=CCn1cc(CN2CCC(O)(Cc3cc(-c4ccccc4)no3)CC2)c(C)n1 12023685 ZGYROPZGUNKZPQ-UHFFFAOYSA-N 392.503 3.602 30 50 GHEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c1 18159268 OJZFYOQNVIPCMN-FQEVSTJZSA-N 396.462 3.582 30 50 GHEA CC1=C(C(=O)OCCC#N)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 4189351 ZICPYIGNFGQQGJ-IBGZPJMESA-N 377.400 3.564 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccco1 2379808 PBUWWVKIYBRTLK-UHFFFAOYSA-N 384.461 3.854 30 50 GHEA CCOC(=O)N1CCC(Nc2cc(C)c(C#N)c3nc4ccccc4n23)CC1 4386649 NXTTUSNJXLYISC-UHFFFAOYSA-N 377.448 3.700 30 50 GHEA O=C(CC/C(O)=N/CC1CCN(C2CC2)CC1)N1CCSc2ccccc21 329957969 PRJQAEJMBWKBPA-UHFFFAOYSA-N 387.549 3.736 30 50 GHEA N#Cc1cc(CN2CCC3(CCc4c(O)nc(-c5ccccc5)nc43)CC2)c[nH]1 2100540621 NNUIRAIVYCBVOZ-UHFFFAOYSA-N 385.471 3.529 30 50 GHEA C=CCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21 1186530 YZPRNTJVQNVQOF-UHFFFAOYSA-N 390.399 3.793 30 50 GHEA CCOc1cc(NCc2ccccc2)c([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003563 LVDNQCDBGVGXOS-UHFFFAOYSA-N 398.268 3.905 30 50 GHEA CCn1cc(Br)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n1 6635981 LAQFUBICZAKIKN-VOTSOKGWSA-N 395.253 3.587 30 50 GHEA N#Cc1cccnc1N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C1CC1)C2 96152367 XZLFZKOSFNTSGZ-NRFANRHFSA-N 386.499 3.718 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 2757992 HLPMALILYUAEEE-SFHVURJKSA-N 375.490 3.542 30 50 GHEA C#CCCC1(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)N=N1 2325891201 XTBMIYCIGLUIEN-UHFFFAOYSA-N 393.344 3.726 30 50 GHEA N#CCCn1cc(C(=O)n2nnc3ccccc32)c(-c2cc3ccccc3o2)n1 3372272 WPJPZSLNPQQIBS-UHFFFAOYSA-N 382.383 3.643 30 50 GHEA C[C@@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1nncn1C1CCCC1 299768969 HOGWAVHYHIGUPT-OAHLLOKOSA-N 378.476 3.777 30 50 GHEA CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C12CC2 105207430 SGPVVBWVNFGGGK-UFUAYUADSA-N 386.451 3.770 30 50 GHEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)c1cc(Cl)ccc1O)CC2 328607539 WGYFGRHGSSPWSK-GFCCVEGCSA-N 390.871 3.522 30 50 GHEA COC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)CCCCC2 664235 ODYSAGRXBNIONT-UHFFFAOYSA-N 395.484 3.740 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(OC)c1 1197564 RXGGSEUHWTXBGV-FQEVSTJZSA-N 385.460 3.625 30 50 GHEA C=CCn1c(SCC(=O)N(CC)c2ccccc2)nnc1-c1ccncc1 6702958 ANRPMKUGFDJSJU-UHFFFAOYSA-N 379.489 3.671 30 50 GHEA CN/C(=N\c1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O 100578546 YSWFTCJAYKCNSU-HNNXBMFYSA-N 391.855 3.751 30 50 GHEA Cc1cc(Cl)ccc1NC(=O)CCCC(=O)[C@@H]1C/C(=N/O)CC/C1=N/O 102308863 BNIJLZFNDIVPNP-SYEUZCDSSA-N 379.844 3.787 30 50 GHEA CN(C)CCOc1ccccc1-c1ccc(C(=O)N2CCC[C@@H](C#N)C2)cc1 426403552 QWMHJJYEOUCYAH-SFHVURJKSA-N 377.488 3.670 30 50 GHEA C=CCSC1=N/C(=C\c2cc(OC)c(OC(C)=O)c(OC)c2)C(=O)S1 3001792 OHVWHCNCNCJHQJ-GHXNOFRVSA-N 379.459 3.519 30 50 GHEA COc1cc(NC(=O)c2ccco2)c(C(=O)Nc2ccc(C#N)cc2)cc1OC 1875390366 OHENDZHMDYWFQG-UHFFFAOYSA-N 391.383 3.673 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccn1 2349069 ZWGABKAPGVAZJI-UHFFFAOYSA-N 395.488 3.656 30 50 GHEA COc1ccc(/C(N)=N/OC(=O)c2cc(Br)ccc2Cl)cc1 5059723 GMPYNGJLQRNEFI-UHFFFAOYSA-N 383.629 3.588 30 50 GHEA CC(C)Cc1ccc(CN2CCC[C@@H](NC(=O)C3=CC(=O)CC(C)(C)O3)C2)cc1 11754021 LMZZMFSUYSJSCU-HXUWFJFHSA-N 398.547 3.618 30 50 GHEA COc1cc(/C=N/N=c2\sc3ccccc3n2C)cc(Br)c1O 12571873 UNKGMNJMCVRIIY-RQBLTKDGSA-N 392.278 3.651 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccoc1C 3352608 NIYBRUWQTRPWCF-UHFFFAOYSA-N 389.868 3.812 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1ccccc1C)C2 14755179 LLDVEPDAVUZDDD-HXUWFJFHSA-N 392.547 3.651 30 50 GHEA O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2COc2ccccc2)c1 15988023 YCNHWPFRELPOSP-GIJQJNRQSA-N 389.824 3.590 30 50 GHEA COC(=O)[C@H]1C(=O)C=C(Nc2ccc(F)cc2F)C[C@@H]1c1ccc(OC)cc1 1079994 RAJVALZDSQTAET-OXQOHEQNSA-N 387.382 3.815 30 50 GHEA Cc1cccc(-c2n[nH]c(/N=C(\O)N3CCC(CCn4ccnc4C)CC3)n2)c1 63855319 BPXXEVAMPUVQFO-UHFFFAOYSA-N 393.495 3.633 30 50 GHEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 6856314 HFLBYLFZKSZFIK-HXUWFJFHSA-N 388.471 3.719 30 50 GHEA Cc1nc(N=C(O)N2C[C@H](C)O[C@]3(CCO[C@@H]3C)C2)ccc1-c1ccccc1 329768387 DRHYYRPFLSGXBJ-LBUQITIBSA-N 381.476 3.871 30 50 GHEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)c(OC)c1 5445506 FYKKKRMJSVFQLW-QGZVFWFLSA-N 387.819 3.565 30 50 GHEA COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1 5563854 HBQDZXIOFDGMKM-NRFANRHFSA-N 389.455 3.697 30 50 GHEA C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O 13546566 QMFCVNPYUKIUJI-BOPFTXTBSA-N 381.413 3.672 30 50 GHEA O=C(COC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)F 1857533544 MJOXRNVCIOKBQV-UHFFFAOYSA-N 390.120 3.575 30 50 GHEA C[C@@H](NCc1[nH]cc2c1CCS2(=O)=O)c1ccc(-c2cccc(C#N)c2)cc1 2325859829 LZENKAXZVLNBKP-OAHLLOKOSA-N 391.496 3.734 30 50 GHEA C#CCCC1(CCNC(=O)c2cccc(OCc3cn4ccccc4n3)c2)N=N1 2325890957 HUDGPGBZXZSJHQ-UHFFFAOYSA-N 387.443 3.609 30 50 GHEA O=S1(=O)CC[C@@H](N(/N=C/c2c(O)ccc3ccccc23)c2ccccc2)C1 4760446 PQCBRARPDVONEU-SDLXJUDFSA-N 380.469 3.573 30 50 GHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC 4913928 JKWAXWZCSSPBMH-UONOGXRCSA-N 383.469 3.770 30 50 GHEA N#Cc1ccc(N2CC[C@H](/C(O)=N/[C@@H]3[C@@H]4CCO[C@@H]4C34CCCC4)C2)c(F)c1 329373994 KXHUWQFGOMNKPJ-FEHORTKBSA-N 383.467 3.828 30 50 GHEA C[C@](N)(C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1)c1ccccc1 2325879830 JDTNBRUMIGLFDG-HSZRJFAPSA-N 384.439 3.623 30 50 GHEA COc1ccc(-c2nnc(S)n2/N=C/c2ccc(Br)s2)cc1 6007010 QTLZFYIJFBZTOW-LZYBPNLTSA-N 395.307 3.949 30 50 GHEA Cn1nccc1N1CCC[C@H](/N=C(/O)C2(c3ccc(F)cc3)CCCCC2)C1=O 330119704 ATQRXGZJZKFDGC-SFHVURJKSA-N 398.482 3.913 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)c1 4916376 NUUVYWIQEFFOFO-YJBOKZPZSA-N 377.440 3.708 30 50 GHEA CCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@H](O)c1ccccc1 29747238 UYNCFCUHRNOSCN-JTHBVZDNSA-N 390.568 3.678 30 50 GHEA biogenic,in-vitro C#CCOc1cc(C(=O)Nc2ccccc2OC[C@@H]2CCCO2)ccc1OC 820375110 GPSYRIWOCHSOFZ-KRWDZBQOSA-N 381.428 3.517 30 50 GHEA C=C(C)COc1ccc(CN2CCOc3ccc(CO)cc3C2)cc1OCC 823364561 VXXVOCLZDQDURI-UHFFFAOYSA-N 383.488 3.927 30 50 GHEA Cc1nn(CCF)cc1NC(=O)c1ccc(C(F)(F)F)nc1C(F)(F)F 1875302539 VGCDPEZZRQMDHI-UHFFFAOYSA-N 384.255 3.846 30 50 GHEA Cc1nccn1CCCN(C)c1nc2ccc(Br)cc2cc1C#N 2325858037 ZLKZEXJDIVNANN-UHFFFAOYSA-N 384.281 3.900 30 50 GHEA Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1 8996917 JHWLZFCJKWRFNJ-AWEZNQCLSA-N 383.454 3.691 30 50 GHEA CCc1nc(SCCC(C#N)(c2ccccc2)c2ccccc2)[nH]c(=N)n1 434649478 YYVNKLNZWONXHO-UHFFFAOYSA-N 375.501 3.839 30 50 GHEA CC(C)CC/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1 328608569 ZRBZAPYFJAXHFS-YCRPNKLZSA-N 386.471 3.924 30 50 GHEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC(Oc3cccc(F)c3)CC2)cc1 244900299 ZZQXYGCGFPKQBU-UHFFFAOYSA-N 381.447 3.632 30 50 GHEA COCCCC(=O)N1CCC([C@@H]2CCCN(c3ccc(C#N)c(C)n3)CC2)CC1 1775993313 ZBKQMQNLRWZIOJ-LJQANCHMSA-N 398.551 3.533 30 50 GHEA C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1ccccc1O 2854592 AZVNEBMZABFDAB-ZBFHGGJFSA-N 386.521 3.624 30 50 GHEA CCCCn1c(N)[n+](CC(=O)c2ccc(Br)cc2)c2ccccc21 2899057 GVSYWFRQLYFWEJ-UHFFFAOYSA-O 387.301 3.957 30 50 GHEA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC(=O)c1ccccc1 8254298 JMQYKTSQDQYZLP-FQEVSTJZSA-N 394.427 3.521 30 50 GHEA O=C(O)c1cccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1 4406267 WLFXAGRTLONPKM-UHFFFAOYSA-N 376.412 3.573 30 50 GHEA COC(=O)c1ccc(NC2(C#N)CCN(C(=O)OCc3ccccc3)CC2)cc1 1565504674 GULAPZOSJUUDKG-UHFFFAOYSA-N 393.443 3.580 30 50 GHEA C=CCn1c(=O)c(C(=O)Nc2ccc(Br)cc2)c(O)c2ccccc21 5817025 PNKRROYPANBQJY-UHFFFAOYSA-N 399.244 3.908 30 50 GHEA CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1208905 FABCELLRKBHMHK-MRXNPFEDSA-N 395.396 3.694 30 50 GHEA CCNC(=S)N/N=C/c1ccccc1OCc1ccc(Br)cc1 2521697 WPPIYOQTUIKQNT-RGVLZGJSSA-N 392.322 3.846 30 50 GHEA CCN(CC1CCN(CCc2ccccc2C)CC1)C(=O)c1cc(C#N)cn1C 95531544 CCJRFPUFBINOPF-UHFFFAOYSA-N 392.547 3.622 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc3nc(CN4CCCCC4)[nH]c3c2)N=N1 2325892275 HFJXUIZUDHPFNW-UHFFFAOYSA-N 378.480 3.843 30 50 GHEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 3970322 SIPQZILUKLFGTG-FQEVSTJZSA-N 377.419 3.827 30 50 GHEA CCOC(=O)/C(=N\Nc1ccccc1OC)C(=O)CSc1ccc(C)cc1 100298864 YCXOJYAMFZRHKM-QOCHGBHMSA-N 386.473 3.696 30 50 GHEA Nc1oc2ccc(C#Cc3ccccc3)cc2c(=O)c1C(=O)NCc1ccccc1 253424878 QUMPUROSBDTYJA-UHFFFAOYSA-N 394.430 3.705 30 50 GHEA COc1ccc2c(c1)[nH]c1c(=O)n(N=C[C@H]3[C@@H](C)CC(C)=C[C@H]3C)c(O)nc12 253532946 HSDNTQVKHHCNKZ-DVOMOZLQSA-N 380.448 3.664 30 50 GHEA C=CCOc1cc(Cl)c(CN2CCN(Cc3ccco3)CC2)cc1OC 820491551 IMRASKUNASKXBG-UHFFFAOYSA-N 376.884 3.824 30 50 GHEA COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)cc2OC)C1=O 1149502 JTUGQEYKLFUISF-BOPFTXTBSA-N 397.452 3.857 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 19314688 AGESBEFFCKOHCJ-SFHVURJKSA-N 384.432 3.762 30 50 GHEA CN(C)c1cccc(CCC(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)c1 1875368461 SGEOEWIRKWUMLE-WZONZLPQSA-N 398.356 3.770 30 50 GHEA COc1ccc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)cn1 328603111 DTXWPBMQLRVKRD-AZUAARDMSA-N 378.432 3.701 30 50 GHEA N#Cc1ccc(NC(=O)N2CCN(C3CCCCC3)C(=O)C2)c2ccccc12 96139091 IDUDJXCLDRADMM-UHFFFAOYSA-N 376.460 3.720 30 50 GHEA O=C1C[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4915597 SXPOTTPDMWJTHD-GDBMZVCRSA-N 379.387 3.559 30 50 GHEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(=O)OC)cc2)c1 5408635 XKMXLJPKUZIOTC-UDWIEESQSA-N 382.445 3.675 30 50 GHEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)cc1 2055437 ZSTVRHCZBHIHTR-NRFANRHFSA-N 397.471 3.923 30 50 GHEA C[C@@H](C1CC1)n1cc(N=C(O)N2CCC[C@@H](c3ncc4n3CCCC4)C2)cn1 328659677 TZRFCIODSHRDEL-DOTOQJQBSA-N 382.512 3.812 30 50 GHEA C=CCOc1ccccc1NC(=O)NC[C@@H](c1cccnc1)N1CCCCC1 97568841 VSHJHGZEMQCZKX-FQEVSTJZSA-N 380.492 3.995 30 50 GHEA C[C@@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1ccnc(C#N)c1 292469076 UVJMAFJVVUUUTG-SJKOYZFVSA-N 375.350 3.574 30 50 GHEA COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95682037 JHROQORAJUWVCD-UHFFFAOYSA-N 378.084 3.898 30 50 GHEA in-vitro CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 19972768 CXKYOYZWGLBDOV-UZLBHIALSA-N 385.435 3.516 30 50 GHEA biogenic CC(C)c1noc([C@@H](/N=C(/O)c2scnc2C2CC2)C2CCOCC2)n1 330276788 NKFDCMWCGAIQNW-AWEZNQCLSA-N 376.482 3.999 30 50 GHEA C#CCCC1(CCC(=O)N2CCC[C@H]2[C@H]2CCCN2Cc2ccccc2)N=N1 2325892558 RPRPMSDZIDAEHP-RTWAWAEBSA-N 378.520 3.998 30 50 GHEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1 2948175 DIQFQVPUOVEQJT-CPNJWEJPSA-N 376.412 3.535 30 50 GHEA CCCN(CCC)C1=C(C(=O)c2ccccc2)NS(=O)(=O)c2ccccc21 4817075 BHONHGMXMVGPJG-UHFFFAOYSA-N 384.501 3.652 30 50 GHEA CC1=CC(=O)C=C/C1=C(/c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O 5212268 APQRURLENAYZRH-DYTRJAOYSA-N 382.437 3.834 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NC1CCCCCC1)C2 14755811 UOGQBIRUSILMJH-LJQANCHMSA-N 384.568 3.865 30 50 GHEA N#Cc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169754020 ILXBLHKQOTWNDN-SFHVURJKSA-N 391.862 3.610 30 50 GHEA COc1ccc(C(=O)OCCc2sc[n+](CC(=O)c3ccccc3)c2C)cc1 2947803 JUWYSQOAMVKOSB-UHFFFAOYSA-N 396.488 3.635 30 50 GHEA COc1ccc(CNc2cccc(B3OC(C)(C)C(C)(C)O3)c2[N+](=O)[O-])cc1 170003176 KATIJKBUQITQHS-UHFFFAOYSA-N 384.241 3.515 30 50 GHEA CC1(C)Oc2cc(C(=O)N[C@H](CCCC#N)c3ccccc3)ccc2NC1=O 2325780055 DNIILHMMUCYFGB-QGZVFWFLSA-N 377.444 3.961 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1)c1ccccc1 6813725 BZQRGOLKGYMUMS-FQEVSTJZSA-N 388.398 3.999 30 50 GHEA O=C1CSC(=S)N1/N=C/c1ccc(COc2ccc(F)c(Cl)c2)o1 8782675 XRRZBVMHYLMXQX-NGYBGAFCSA-N 384.841 3.845 30 50 GHEA C=CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC 13518581 ARJQWGDGOORFME-OAQYLSRUSA-N 394.496 3.779 30 50 GHEA O=c1c(/C=N/NC(=S)Nc2ccc(F)cc2)coc2ccc(Cl)cc12 2506492 YQEFWDMQIANNGS-DNTJNYDQSA-N 375.812 3.906 30 50 GHEA C=C(C)CN(CC)[C@@H]1CCc2c(c(C(=O)N(C)Cc3ccco3)nn2CC)C1 14542426 LKOCDPJSVQRUHL-QGZVFWFLSA-N 384.524 3.524 30 50 GHEA N#Cc1ccccc1COc1cccc(C(=O)NC23CCC(O)(CC2)CC3)c1 2325792690 DYZZALMTQGJSDR-UHFFFAOYSA-N 376.456 3.705 30 50 GHEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2CNC(=O)Nc2ccccc2)N=N1 2325891967 QUQYNEBXORYXOF-GOSISDBHSA-N 381.480 3.545 30 50 GHEA N#Cc1cccc(CN2C[C@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)c1 71662076 SNLHOFAWDNXKTI-UEVCKROQSA-N 379.454 3.899 30 50 GHEA C=CCC(O)(CC=C)CNC(=O)c1csc2nc(-c3cccc(OC)c3)cn12 12432352 NAPMWDVNYSCCNT-UHFFFAOYSA-N 397.500 3.685 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(F)cc2)cc1 846416 DCXPDJCFDWGOSV-IBGZPJMESA-N 397.402 3.577 30 50 GHEA C[C@H](/N=C(/O)CC1CCCCC1)C(=O)N1CCC([C@H]2N=C(O)C2(C)C)CC1 329331704 MNURGZZYTKHMQI-KBXCAEBGSA-N 377.529 3.905 30 50 GHEA CN(C)CC1(/N=C(/O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)CCC1 328591466 CRKXCNODENBUFQ-CQSZACIVSA-N 384.446 3.758 30 50 GHEA COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1C(O)=Nc1cnc2c(c1)c(C)nn2C 328603567 GOJDLMMPNUETBI-DYESRHJHSA-N 378.432 3.614 30 50 GHEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2cc4ccccc4[nH]c2=O)CC(=O)O3)C1=O 217667805 WAWDOPWHBAMFRP-CQSZACIVSA-N 387.391 3.838 30 50 GHEA biogenic O=S(=O)(/N=C(\c1ccccc1Cl)n1nnc2ccccc21)c1ccccc1 2709254 YCSNERVRPWHHTE-ZBJSNUHESA-N 396.859 3.769 30 50 GHEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc4c(c2)OCCO4)CC(=O)O3)C1=O 217766191 UNUFQDGWOQENGC-AWEZNQCLSA-N 378.380 3.768 30 50 GHEA biogenic C=CCOc1cccc(CN(C)Cc2cn(CCC(N)=O)c3ccccc23)c1 55309232 APAYCDINQXQIEZ-UHFFFAOYSA-N 377.488 3.714 30 50 GHEA Cc1ccc(-c2cc(-c3c(C)nn([C@@H](C)CC(=O)O)c3C)nc(N)c2C#N)o1 71416151 FEYYENQJSCJRNZ-JTQLQIEISA-N 379.420 3.620 30 50 GHEA C=CCn1cc(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)O)CC2)cn1 82147037 PIKUTUSAGONHQY-UHFFFAOYSA-N 391.471 3.721 30 50 GHEA COc1cc(CNc2ccc(Cl)c(C#N)c2)ccc1OCC(=O)N1CCCC1 170607168 GSQKGDTVBFIJRS-UHFFFAOYSA-N 399.878 3.834 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC[C@@H](OCc2ccccn2)C1 1506397995 YYIWPRAVHNWSOY-HXUWFJFHSA-N 390.483 3.796 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cccnc1 1417367 CNQRGRVNFCZUOY-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA CCC(=O)N1CC[C@H]2[C@@H]1CCN2CCC(C#N)(c1ccccc1)c1ccccc1 2356148324 RBVYOLGGBDZSJA-GOTSBHOMSA-N 387.527 3.972 30 50 GHEA Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 6622069 ACWGEVVBWNDRGI-QGZVFWFLSA-N 391.452 3.938 30 50 GHEA Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1 224171762 BFNHXYBUOCXLSH-UHFFFAOYSA-N 378.297 3.991 30 50 GHEA Cc1ccc(/C(N)=N/OC(=O)COc2ccc(Cl)cc2Br)cc1 5034847 NEIYSBBWLZUCSJ-UHFFFAOYSA-N 397.656 3.653 30 50 GHEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(O)c(O)c1)Nc1ccccc1-2 2977480 PZIXHZICNOFPOX-QGZVFWFLSA-N 380.429 3.731 30 50 GHEA CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F 43170189 JVCPIJKPAKAIIP-UHFFFAOYSA-N 377.447 3.669 30 50 GHEA in-man CN/C(=N\c1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O 95531871 PCAUXBZNWMSUIW-KRWDZBQOSA-N 385.464 3.715 30 50 GHEA O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 17920463 GCEMHKKBNKSHAF-GOSISDBHSA-N 391.814 3.913 30 50 GHEA CCCC(=O)C1=C(Nc2cccc(C(C)=O)c2)CC(C)(C)[C@@H](C(=O)OC)C1=O 805851 NWJSIIDPFHJBRU-LJQANCHMSA-N 385.460 3.713 30 50 GHEA C=CCOc1ccccc1CN(CC)C(=O)[C@H]1CC(=O)Nc2ccc(OC)cc21 55576388 VUCPXVPAVDURHO-IBGZPJMESA-N 394.471 3.735 30 50 GHEA C=CCn1c(=N)n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c2ccccc21 20351290 RKZQJYXXGJBSNG-CQSZACIVSA-N 392.286 3.855 30 50 GHEA Cc1cccc(C)c1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N 4945449 OKTNRFOJCGAFCP-UHFFFAOYSA-N 385.470 3.515 30 50 GHEA COc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003647 SVFHCECBIYQYBJ-UHFFFAOYSA-N 376.262 3.647 30 50 GHEA C[C@@H](C1CC1)n1cc(N=C(O)N2CCC[C@H](c3ncc4n3CCCC4)C2)cn1 328659679 TZRFCIODSHRDEL-RDJZCZTQSA-N 382.512 3.812 30 50 GHEA N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 245239934 HJIGPBHCAOPVGF-VSKRKVRLSA-N 395.418 3.609 30 50 GHEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)c1cc(Cl)nc(Cl)c1 1875365103 JKZKADSJNUBOAH-ZDUSSCGKSA-N 389.286 3.607 30 50 GHEA C=CCc1ccccc1C(=O)N[C@H]1C[C@@H](NC(=O)CCC(=O)c2cccs2)C1 2325825830 DLBYDEHMYGYMGC-CALCHBBNSA-N 396.512 3.517 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2ccccc2c1=O 808311 QJIGTCJECYAATA-UHFFFAOYSA-N 379.485 3.930 30 50 GHEA C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 4686713 UKEJYXUILDSITG-QGZVFWFLSA-N 376.338 3.540 30 50 GHEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1cc(F)c(F)c(F)c1 218451077 DHZWCXAOXWEMPZ-UHFFFAOYSA-N 387.386 3.944 30 50 GHEA N#Cc1ccc(NC(=O)CCN2CCCC[C@@H]2[C@@H]2CCCC[C@@H]2O)cc1Cl 333078828 AJSNQICNJUKORH-SXLOBPIMSA-N 389.927 3.946 30 50 GHEA C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N\N=C/c1ccccc1OC 5048990 GLGNNIXPYHDGAE-HWFNBTOTSA-N 379.485 3.758 30 50 GHEA N#CCc1ccccc1[C@@H](C#N)C(=O)CCC(=O)[C@H](C#N)c1ccccc1CC#N 1613805 MJDHQUIDGLCCOS-FGZHOGPDSA-N 394.434 3.652 30 50 GHEA C=CCN(Cc1ccc(F)cc1)C(=O)c1cn(CC)c2nc(C)ccc2c1=O 55283958 CKSDMGJQZOTYDP-UHFFFAOYSA-N 379.435 3.692 30 50 GHEA C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N 68207132 SRBJWIBAMIKCMV-GFCCVEGCSA-N 382.855 3.622 30 50 GHEA in-vivo O=C1[C@H]2[C@H]3C(=C4CCCC4)[C@H]([C@H]2C(=O)N1c1ccccc1)[C@]12O[C@@]31[C@H]1CC[C@H]2C1 257355430 APVQSBZTKUBIGU-YWBLLZJWSA-N 387.479 3.860 30 50 GHEA CC[C@H](C)N(CC#Cc1ccccc1)C(=O)c1nnn(Cc2ccccc2)c1C 55226801 BSYQBKIFZKUPNZ-IBGZPJMESA-N 386.499 3.927 30 50 GHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 19883474 PYVPESKBCMFLBU-IBGZPJMESA-N 398.890 3.870 30 50 GHEA CC1(C)CN(C(=O)NCC2(CC#N)CC2)[C@@H]1c1nccn1Cc1ccccc1 952891759 HTAGUEGFMNUFTE-GOSISDBHSA-N 377.492 3.718 30 50 GHEA N#CC[C@@H]1CCN(C(=O)c2cc(C(F)(F)F)nn2C2CC2)CCC1(F)F 1875310798 CSRSWLLVCZBQNX-SNVBAGLBSA-N 376.329 3.638 30 50 GHEA CCc1c(C)sc(NC(=O)c2cnn3cc(Br)cnc23)c1C#N 4820643 GAMJKVKQDVDYAO-UHFFFAOYSA-N 390.266 3.548 30 50 GHEA COCCn1cc([C@H]2OCC[C@@H]2C(O)=Nc2ccc3nc(C4CC4)oc3c2)cn1 328644355 ZDTDULGKCHZTSU-QFBILLFUSA-N 396.447 3.914 30 50 GHEA Cn1c(CC/N=C(/O)[C@H]2C[C@@]23CCOc2ccc(F)cc23)nc2ccccc21 328604011 ICLGGYMAHYPGHR-OPAMFIHVSA-N 379.435 3.952 30 50 GHEA N#C[C@](c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20405197 PSVUVGXPYNPSBD-KRWDZBQOSA-N 381.785 3.853 30 50 GHEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@@H]21 253498712 GWEKWJOSBYDYDP-SIUHWTPJSA-N 398.499 3.913 30 50 GHEA O=C1CCCC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 5104848 SSJRBQPNYMQLJB-FQEVSTJZSA-N 379.372 3.909 30 50 GHEA COc1ccc(/C(C)=N\N2CCN(Cc3ccccc3Cl)CC2)cc1OC 19893451 YQBCQHHWQQFJBZ-KQWNVCNZSA-N 387.911 3.899 30 50 GHEA N#Cc1cccc([C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cn3)CCO2)c1 879157530 JHIOPXGHLLNLPC-OAHLLOKOSA-N 376.338 3.577 30 50 GHEA CCC(C)(C)[C@@H]1CCc2nc(N/C(O)=N/[C@H]3CCCS(=O)(=O)C3)sc2C1 329232380 FZQCYIJTRITREV-OLZOCXBDSA-N 399.582 3.587 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Cl)c1)c1ccco1 798982 DWJSXKMCACRZHE-RHSMWYFYSA-N 387.819 3.690 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@H](c3cc(N4CCCC4)nc(C)n3)C2)n1 72462491 AJIJWWCXDZUUGC-SFHVURJKSA-N 376.508 3.653 30 50 GHEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N(C)CC(C)C)nc2c1=O 72456557 ONKFOFARUPQCLI-UHFFFAOYSA-N 398.894 3.730 30 50 GHEA CC(=O)NC[C@@H]1CCCN(CCC(C#N)(c2ccccc2)c2ccccc2)C1 191464502 MXOZOZFVEQEZSS-NRFANRHFSA-N 375.516 3.734 30 50 GHEA Cc1cccc(/N=C2\NC(=O)[C@H](Cc3ccc(Br)cc3)S2)n1 1018730 LXVSOJRCRJVFND-ZDUSSCGKSA-N 376.279 3.614 30 50 GHEA COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1OC 5101896 VNOJXECOCQZTJZ-UHFFFAOYSA-N 397.258 3.611 30 50 GHEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@]12C#N 5549994 XJNIDPXCCOSCQA-QRQLOZEOSA-N 397.573 3.785 30 50 GHEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccn2)C2=C(CCCC2=O)N1 19880696 PCTMJCWBIMNOGY-QHCPKHFHSA-N 388.467 3.835 30 50 GHEA CC(=O)Oc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 626655 ZWCDAGKPFNVXHP-HXUWFJFHSA-N 383.444 3.531 30 50 GHEA C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1C[C@@H](OCC)[C@@]12CCCO2 222304102 ATKYQLOGPJYSHH-ZHALLVOQSA-N 399.409 3.727 30 50 GHEA OCC#Cc1ccc(CN2CCc3onc(-c4ccc(Cl)cc4)c3C2)cc1 67642480 CCHVXROHXRXWAY-UHFFFAOYSA-N 378.859 3.897 30 50 GHEA Cc1c(C(=O)OC(C)C)sc(NC(=O)[C@@H](C)n2ncc(Cl)c2C)c1C#N 2782560 XMIZBDPOPCRMBK-LLVKDONJSA-N 394.884 3.851 30 50 GHEA N#Cc1cccc(N2CCN(C(=O)c3ccccc3-c3ccccc3)CC2=O)c1 82121825 IJGQFUGNFJTHEY-UHFFFAOYSA-N 381.435 3.714 30 50 GHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 5596040 ZNAPYVNPKFEOAF-QGZVFWFLSA-N 393.349 3.538 30 50 GHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 19808880 IYINTHRHBPKBFF-GOSISDBHSA-N 399.830 3.783 30 50 GHEA C[C@@H](NCC(=O)N(CCC#N)c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1 1875270069 QRETUZCHRCTHCI-CYBMUJFWSA-N 394.372 3.837 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 2776292 XNSSOYAMQILRHP-LJQANCHMSA-N 389.517 3.932 30 50 GHEA C[C@H](C(=O)Nc1sccc1C#N)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 252444156 GPBCETUJPBBRPG-PBHICJAKSA-N 397.500 3.945 30 50 GHEA Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 5446332 MOXNJZXPFPKWSM-QUCCMNQESA-N 377.440 3.752 30 50 GHEA O=S(=O)(/N=C(/Nc1nnc(C2CC2)s1)c1ccccc1)c1ccccc1 17016675 FMIDHHHLIOHDMC-UHFFFAOYSA-N 384.486 3.663 30 50 GHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl 19880367 HOSGALFIMZIJHO-GOSISDBHSA-N 399.830 3.783 30 50 GHEA CC1(C)OB([C@@]23CCN(Cc4ccccc4N4CCOCC4)C[C@@H]2C3)OC1(C)C 1776002982 OYKSTHPWYYJLTM-WMZHIEFXSA-N 398.356 3.581 30 50 GHEA COc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)c1 55089073 RVZVJOBVWVHGMI-SFHVURJKSA-N 397.540 3.974 30 50 GHEA C=CCc1cc(CN2CCC3(CC2)C[C@](C)(O)CCO3)cc(OC)c1OCC 1704325618 NRLCNKFVGGWMSF-JOCHJYFZSA-N 389.536 3.718 30 50 GHEA N#Cc1cccc([C@@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cn3)CCO2)c1 879157529 JHIOPXGHLLNLPC-HNNXBMFYSA-N 376.338 3.577 30 50 GHEA Cc1c([C@H]2CCOC(C)(C)C2)nc(N)c(C#N)c1-c1ccccc1OCCO 67472773 GZGYWJYPVXOJTD-HNNXBMFYSA-N 381.476 3.555 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 4987507 UVIJFKXVUDECGM-QAPCUYQASA-N 377.440 3.708 30 50 GHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)c1 4914879 UNONXRNYMUREFK-KSSFIOAISA-N 395.430 3.847 30 50 GHEA Cc1cc(C(=O)OCc2cc3ccccc3nc2O)nn1-c1cccc(C#N)c1 780199007 UVRXYRGDXIYFKO-UHFFFAOYSA-N 384.395 3.663 30 50 GHEA CC#CC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1 12433168 HZZLMKVIYSAVFY-IBGZPJMESA-N 376.456 3.563 30 50 GHEA C#CCCC1(CCNC(=O)c2oc3ccccc3c2CSc2nc[nH]n2)N=N1 2325893638 MKEXQJNSABQALF-UHFFFAOYSA-N 394.460 3.539 30 50 GHEA O=C1C[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4915585 SXPOTTPDMWJTHD-ZBFHGGJFSA-N 379.387 3.559 30 50 GHEA CN(C[C@H](O)COc1cccc(CN2CCC(C)(C#N)CC2)c1)C1CCCCC1 95505598 CMAXZNJSWDXWCU-QFIPXVFZSA-N 399.579 3.816 30 50 GHEA Cc1cccc2nc([C@@H]3CCCN3C(=O)c3ccc(C#CC(C)(C)O)o3)[nH]c12 952970288 SLNIFQFWDQVPCT-KRWDZBQOSA-N 377.444 3.564 30 50 GHEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2c2nnc(CC(F)(F)F)o2)N=N1 1875368684 KQRBWSMJUOZACP-GFCCVEGCSA-N 383.374 3.584 30 50 GHEA C[C@@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1cnccc1C#N 410901396 UPWSZIBEMIVWBS-PXAZEXFGSA-N 375.350 3.574 30 50 GHEA N#Cc1ccccc1CN1CC[C@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1 426503711 VMRMKNQKYSLCEM-HSZRJFAPSA-N 395.453 3.851 30 50 GHEA C=CCN1CC2(CCC1=O)CCN(C(=O)OCc1ccccc1Cl)CC2 91459357 DZSKLQHHWBZEJO-UHFFFAOYSA-N 376.884 3.867 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC[C@H](OCc2cccnc2)C1 827926990 PUNJZVVSGMHMBO-FQEVSTJZSA-N 390.483 3.796 30 50 GHEA C=CCOc1ccccc1CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1SC 15067527 FTAUHUQYLRYEBD-HKUYNNGSSA-N 380.513 3.963 30 50 GHEA O=[N+]([O-])c1ccccc1/C(=N\S(=O)(=O)c1ccccc1)Nc1ccccc1 6190274 JTCKXMMADYTMNB-UHFFFAOYSA-N 381.413 3.842 30 50 GHEA CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 2533895 BDFYTTLGSYXBEF-SRZZPIQSSA-N 377.897 3.746 30 50 GHEA C#CCCC1(CCC(=O)NCc2cccnc2Oc2cccc(OC)c2)N=N1 2325892731 ZLHKTBPQGGYLSD-UHFFFAOYSA-N 378.432 3.854 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 632622 PEDLPMDMVMZDAK-OAHLLOKOSA-N 375.852 3.830 30 50 GHEA CCCCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)OC)c2C#N)cc1 19805683 YRJFXNKRRSLRTN-UHFFFAOYSA-N 396.472 3.518 30 50 GHEA C#CCCC1(CCNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)N=N1 2325891111 RDILUXNDDRSVCF-UHFFFAOYSA-N 389.381 3.895 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccco1 8996599 BYPSQJYNMBUWPY-GOSISDBHSA-N 378.359 3.592 30 50 GHEA CC(C)(O)C#Cc1cccc(C(=O)N(Cc2ccsc2)C[C@H]2CCCO2)c1 952971195 ITKVFFZIOAZJBF-HXUWFJFHSA-N 383.513 3.692 30 50 GHEA Cc1c(C#N)c(N2CC[C@@H](NC(=O)OCc3ccccc3)C2)nc2ccccc12 1857680744 UEIPLCYWNNFSFD-GOSISDBHSA-N 386.455 3.920 30 50 GHEA C=CC(=O)N1CCCc2cc(C(=O)N[C@H](C#N)c3ccccc3Cl)ccc21 1875302836 IUHCRKRIVUVHAQ-GOSISDBHSA-N 379.847 3.800 30 50 GHEA N#C[C@@H]1C[C@H](C(=O)c2ccc(Br)cc2)N2N=Cc3ccccc3[C@H]12 43191217 VADNURDLRWQUJD-QGTPRVQTSA-N 380.245 3.935 30 50 GHEA C=CCn1c(C)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 245227038 XJEYIBOJDACAPL-RGYGJGRTSA-N 385.467 3.523 30 50 GHEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C)cc(C)c3)c2C)C(=O)NC1=S 636298 BGDFXXKUYPRLJD-XDHOZWIPSA-N 393.512 3.524 30 50 GHEA CCc1c(C)sc(NC(=O)[C@H](C)n2ncc(Br)c2C)c1C#N 2802533 WURSWWDSNXGYAQ-VIFPVBQESA-N 381.299 3.958 30 50 GHEA CC(C)=NOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575457 OMAHMPOOMZOKFV-RXMQYKEDSA-N 385.129 3.961 30 50 GHEA biogenic COc1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)c(OC)c1OC 5432863 JWOCCTFXZXIILN-KEBDBYFISA-N 388.424 3.655 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC(C)C 2896825 YJBCHNBXPQLBNN-NRFANRHFSA-N 399.487 3.631 30 50 GHEA COC(=O)c1c(/N=C(\S)Nc2ccc(CC(=O)O)cc2)sc(C)c1C 8683751 GSJCYNPUNCVEOA-UHFFFAOYSA-N 378.475 3.808 30 50 GHEA O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4914762 HQEKYGZCMPZLOV-PBHICJAKSA-N 380.375 3.738 30 50 GHEA C[C@@H](C(=O)Nc1ccnn1-c1ccc(C#N)cc1)[C@@H]1OCCc2sccc21 294880956 UTQUPCBWOMOUCK-YJYMSZOUSA-N 378.457 3.694 30 50 GHEA CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1 29747239 UYNCFCUHRNOSCN-FYYLOGMGSA-N 390.568 3.678 30 50 GHEA biogenic,in-vitro COc1ccccc1N1CCN(/N=C/c2cc(Br)ccc2F)CC1 946821 DWNZSZMQEIFJGW-FYJGNVAPSA-N 392.272 3.753 30 50 GHEA COc1ccc(S(=O)(=O)/N=C2/C=CC=C/C2=C/C=C2C=CN(O)C=C2)cc1 145228819 MYEJOKLXXLVMPR-FRPWTLRRSA-N 382.441 3.536 30 50 GHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Cl)c1 6786132 XJOIIQNOOVYSHZ-INIZCTEOSA-N 375.808 3.548 30 50 GHEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)ccc1O 4987324 FVEDVONQRVSCPX-IAGOWNOFSA-N 377.440 3.714 30 50 GHEA Cc1c(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc(C#N)n1C 72162430 RCISYYMMBNSDKY-UHFFFAOYSA-N 377.410 3.708 30 50 GHEA Cn1cc(C#N)cc1C(=O)N1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 371033253 SOCMJBZFBLJZEZ-INIZCTEOSA-N 395.507 3.812 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 4987508 UVIJFKXVUDECGM-CRAIPNDOSA-N 377.440 3.708 30 50 GHEA O=C(c1ccc(/N=C2\SCC(=O)N2CCc2ccccc2)cc1)N1CCCC1 13960889 QZMWRNWPOCDZIQ-FCQUAONHSA-N 393.512 3.728 30 50 GHEA COc1ccc(NC(=O)c2ccccc2[S@@](=O)c2ccccc2C#N)cc1 4091215 ZCGMIZTTYUXOHF-HHHXNRCGSA-N 376.437 3.986 30 50 GHEA CC(C)Oc1cccc(-c2nnc(S)n2/N=C/c2ccc(C(=O)O)cc2)c1 2234394 ZPCBTEXMJYAHTA-RGVLZGJSSA-N 382.445 3.601 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 6813073 NPMGIUIWYAZFPD-HXUWFJFHSA-N 385.423 3.564 30 50 GHEA CCN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O 100064722 FTCFZEHIRWFPEI-SFHVURJKSA-N 397.500 3.748 30 50 GHEA C[C@@H]1C[C@@H]1C(O)=Nc1cccc(C(=O)N2CCC[C@]3(CCCCO3)[C@@H]2C#N)c1 328588102 TXGGNGFWQKAUAN-JHGBEIFQSA-N 381.476 3.998 30 50 GHEA OC(=Nc1ccc(F)cc1-c1nc(C2CC2)no1)N1CCN(C2CCCC2)CC1 329949475 LYLIJXLQPKTNJK-UHFFFAOYSA-N 399.470 3.859 30 50 GHEA CCc1ccc2[nH]c3nc(N/N=C/c4cccc(OC)c4OC)nnc3c2c1 5029206 NZEZCNJCSKXQER-SRZZPIQSSA-N 376.420 3.532 30 50 GHEA C=CCNC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccc(OC)cc1 12470747 MGLNZZSIWSUYRD-FQEVSTJZSA-N 379.460 3.661 30 50 GHEA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 19790748 BNQSZAHVDHDSBP-HXUWFJFHSA-N 385.460 3.623 30 50 GHEA COc1ccc(-c2ccnc(C3CCN(C(=O)C4(C#N)CC(C)C4)CC3)n2)cc1 952892171 KYOBUEIDZGMTQD-UHFFFAOYSA-N 390.487 3.798 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 4914028 KTZYEMSZQAOTPZ-IUODEOHRSA-N 383.469 3.770 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2SC)nnc1-c1ccncc1 6908523 YMWWYXSRFQKGAY-UHFFFAOYSA-N 397.529 3.979 30 50 GHEA N#Cc1cccc(-c2n[nH]c3c2CN(C(=O)c2ccnc4ccccc24)CC3)c1 23153645 RLWOMYSTQHULDL-UHFFFAOYSA-N 379.423 3.695 30 50 GHEA C=CCN1C(=O)S/C(=C/c2cc(Br)cc(OC)c2OC)C1=O 1133239 UHANYCNAWLKFPA-KPKJPENVSA-N 384.251 3.689 30 50 GHEA O=C1CS/C(=N\N=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N1 16121849 XHLFOOYFOCKDJQ-ZVBGSRNCSA-N 382.876 3.896 30 50 GHEA CCOc1cc(C#N)c(NC(=O)Cc2ccc(OC)c(OC)c2)cc1OCC 1080806 HXJWJIJRESGIFL-UHFFFAOYSA-N 384.432 3.554 30 50 GHEA COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc([N+](=O)[O-])cc2)cc1 3372206 DWYOMTVECNLOTD-UHFFFAOYSA-N 391.387 3.633 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)n1 67676278 GTOIQHXTJTUBCE-UHFFFAOYSA-N 380.496 3.593 30 50 GHEA C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2[C@@H](C)c2nnc(O)[nH]2)c1C 67820241 UIJGXSDJUXYJEF-HNNXBMFYSA-N 389.463 3.649 30 50 GHEA N=C(O)c1cnn2c1C[C@@H](C/N=C(/O)CCc1ccc(C(F)(F)F)cc1)CC2 328602309 BAKPPUWEIIAZCL-ZDUSSCGKSA-N 394.397 3.937 30 50 GHEA C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccccc4)c(CC)nn23)CC1 5246933 WJKUDJDUOAGGBQ-UHFFFAOYSA-N 375.520 3.965 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1)c1ccc(F)cc1 18158929 PMHTVKYQOGZQCC-HXUWFJFHSA-N 388.398 3.999 30 50 GHEA COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c1OC 19638032 VDEPIZDFXCXMCI-IBGZPJMESA-N 385.460 3.623 30 50 GHEA CCOCCCn1c(-c2ccc(C#N)cc2)cs/c1=N\c1cnn(CC)c1 1875252704 UOAFHOBZFSADKU-ATJXCDBQSA-N 381.505 3.964 30 50 GHEA C#CCCC1(CCC(=O)N[C@@H](C)[C@H](OC2CCOCC2)c2ccccc2)N=N1 2325892555 ROKLJVXKBZDQOC-UWJYYQICSA-N 383.492 3.784 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)Nc1cccc(OC)c1 7781848 AYVNKXSQWMVBPW-UHFFFAOYSA-N 394.431 3.974 30 50 GHEA COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2c1ncccc1C#N 77454917 ZJMLYDISISJGRT-FPOVZHCZSA-N 396.450 3.623 30 50 GHEA CCc1ccc(CN2CCc3c(C(=O)N4CCC[C@@H](C#N)C4)csc3C2)nc1 426593889 XKCLAQYYZUTEQR-KRWDZBQOSA-N 394.544 3.640 30 50 GHEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cn(CC)nc3C)nc21 20604808 RKTAJJLJLKRIRL-UHFFFAOYSA-N 377.420 3.770 30 50 GHEA N#Cc1cccnc1N1CCC[C@H](CCC(=O)NCc2ccccc2Cl)C1 95507716 BAEUBFYRANJRGR-MRXNPFEDSA-N 382.895 3.920 30 50 GHEA CN(c1oc(-c2ccc(Cl)cc2)nc1C#N)S(=O)(=O)c1ccccc1F 1857798541 MJANGHVTDYOUKW-UHFFFAOYSA-N 391.811 3.831 30 50 GHEA N#CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 4809122 FESHQOAFODVCMW-UHFFFAOYSA-N 391.452 3.806 30 50 GHEA O=C1N/C(=N/N=C\c2ccco2)S[C@H]1Cc1ccc(SC(F)F)cc1 5051188 VYGYEEQIPVFYID-ATDWHHCWSA-N 381.429 3.759 30 50 GHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)o1 2190625 UOZNIPKLLFWIDY-LJQANCHMSA-N 375.490 3.852 30 50 GHEA COc1ccc(-c2nc(C#N)c(NC[C@@H]3CCCN4CCCC[C@@H]34)o2)cc1OC 1857799472 DXSCBYFTHOQVAG-WMZOPIPTSA-N 396.491 3.907 30 50 GHEA C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccccc1O 818420 GCDYHMMSYJOYNS-UHFFFAOYSA-N 392.484 3.518 30 50 GHEA C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 12342694 WDMMKAUTFOTIKL-LDADJPATSA-N 393.420 3.633 30 50 GHEA C[C@H]1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)O)c1ccccc1 252678877 GZBLEGZPSIEDSO-HXPMCKFVSA-N 398.375 3.723 30 50 GHEA Cc1cccc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)n1 328603373 FXUNMNXCBXGOIF-FPOVZHCZSA-N 376.460 3.869 30 50 GHEA N#Cc1ccc2c(n1)CCCN2C(=O)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F 892406479 ZYKWWTSCHNSJCD-GJZGRUSLSA-N 387.361 3.935 30 50 GHEA Cc1cc(C)cc(OCCCN(C)C(=O)c2ccc(C#CC(C)(C)O)cc2)c1 952979400 YCKOUDJMZJMLNO-UHFFFAOYSA-N 379.500 3.967 30 50 GHEA C=C(C)CN(CC)C(=O)[C@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1 15064104 XJSXDYGFPWHAGI-QFIPXVFZSA-N 383.580 3.788 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)N=N1 1875382123 RLUKURLHNAHUMK-UHFFFAOYSA-N 376.464 3.966 30 50 GHEA CCOc1ccc([C@H](C)NC(=O)N2CCc3c(CC#N)cccc3C2)cc1OC 888100012 TVUUWCISEBMDDT-INIZCTEOSA-N 393.487 3.989 30 50 GHEA Cc1cc(Nc2ccc3c(c2)n(C)c(=O)n3C)n2c(nc3ccccc32)c1C#N 1203764 ZCYSRLCNUFIGKK-UHFFFAOYSA-N 382.427 3.602 30 50 GHEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 25761323 BGAOLMZDTXASBZ-FQEVSTJZSA-N 388.471 3.719 30 50 GHEA Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc2sc(C(N)=O)c(N)c12 2534303 WECPKZKTCXTBDS-UHFFFAOYSA-N 375.269 3.575 30 50 GHEA COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cccc(C)c1C#N 181149332 MLNOGMUMHJURDB-UHFFFAOYSA-N 386.454 3.669 30 50 GHEA COc1cccc(CNC(=O)CC[C@@H]2CCCN(CC#Cc3ccccc3)C2)c1 11933566 KRTKMINUDJVRFF-QFIPXVFZSA-N 390.527 3.855 30 50 GHEA COc1cc(C#N)ccc1OC[C@H]1CCCN(Cc2ccnc(C(C)C)n2)C1 1857736110 LBJBIFNAVSMTKM-SFHVURJKSA-N 380.492 3.771 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)nc(C)n3C2(CO)CCC2)N=N1 1875382041 OSGRXKBUUNSQJC-UHFFFAOYSA-N 379.464 3.510 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 883227 CXJRVAFVHSKABE-YCRPNKLZSA-N 399.487 3.914 30 50 GHEA C#CCCC1(CCC(=O)NCc2ccnc(Oc3ccc(OC)cc3)c2)N=N1 2325892183 DCUXNGKQPQIFEW-UHFFFAOYSA-N 378.432 3.854 30 50 GHEA N/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2cccc3ccccc23)C1=O 100047651 NVQSZIVJOBGPBU-SFHVURJKSA-N 375.453 3.851 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)cc1 17080096 FRPNJDBGQARFLL-QAPCUYQASA-N 392.411 3.608 30 50 GHEA 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(OCc2ccccc2)cc1 245310768 KNCBQTFWQZHXCK-WFVASHFTSA-N 398.462 3.653 30 50 GHEA 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(-c2ccc(Cl)cc2)o1 245309130 BNGCXIRZEOVYLM-SVPHIWEVSA-N 392.842 3.987 30 50 GHEA N#Cc1ccccc1N1CCN(C(=O)c2ccc(N3CCCC3)c(Cl)c2)CC1 826797210 LTKTXZIDHFUYJJ-UHFFFAOYSA-N 394.906 3.774 30 50 GHEA C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O 12343697 IQFQXGCGMTWADD-LCYFTJDESA-N 391.210 3.901 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccco1 4312327 WBUKVYJZBVYBOL-GOSISDBHSA-N 378.359 3.592 30 50 GHEA C=C(C)Cn1nc(C)c(CCC(=O)N(C)C[C@@H]2CCCN3CCCC[C@H]23)c1C 253400689 FCSPNRIJBMXIIB-RBBKRZOGSA-N 386.584 3.732 30 50 GHEA biogenic COc1cc(C#N)ccc1OC[C@H]1CCCN(CC(C)(C)CN2CCCC2)C1 1857723250 XFDOINDENCEJSK-FQEVSTJZSA-N 385.552 3.780 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc2c(c1)OCO2 8995690 JOOMRLYLEWGWID-IBGZPJMESA-N 389.407 3.547 30 50 GHEA Cc1c(Br)cnn1[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCC2 2802727 LBZKQBDVXUZENW-JTQLQIEISA-N 393.310 3.966 30 50 GHEA COc1ccc(-c2nnc(S)n2N=Cc2cc([N+](=O)[O-])ccc2Cl)cc1 239175784 QQEBJMPRMMYWCL-UHFFFAOYSA-N 389.824 3.686 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1 1213053 YBWJKNMEAIFMLO-KKSFZXQISA-N 381.472 3.685 30 50 GHEA COc1cc(OC)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Br 4739349 KFRTVPURLOTNNM-RQZCQDPDSA-N 380.198 3.821 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1 4943465 PZYLFRULVGZLGJ-UHFFFAOYSA-N 379.416 3.582 30 50 GHEA O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccc(Cl)cc1 2219610 ZZYWWPXAXGGLRF-UHFFFAOYSA-N 385.832 3.738 30 50 GHEA CC1(C)OB(c2cc([N+](=O)[O-])c(NC3CCCCC3)c(F)c2F)OC1(C)C 170003619 OUUGENYWRURKDI-UHFFFAOYSA-N 382.216 3.917 30 50 GHEA C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 1530836 JUVIOZPCNVVQFO-ORYQWCPZSA-N 394.423 3.703 30 50 GHEA biogenic,in-vitro Cc1cnccc1C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1 328604654 KRNBEKWXUTXQSZ-LEWJYISDSA-N 376.460 3.869 30 50 GHEA CCCCn1c(S[C@H](C/N=C(/O)c2ccccc2)C(=O)OC)nc(C)c1C 328594228 APIMTMWLYOVNIA-QGZVFWFLSA-N 389.521 3.939 30 50 GHEA C=CCOCCCC(=O)N[C@H]1CCCCCN(C(=O)c2ccc(C)s2)C1 1775991825 NOMHIMVPHMPHTG-KRWDZBQOSA-N 378.538 3.540 30 50 GHEA N#Cc1nc(C2CC2)oc1N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1 2050024924 IGUKMGOYSISQAL-UHFFFAOYSA-N 379.395 3.997 30 50 GHEA C=CCc1ccc(OCCOCCOc2ccc(C(=O)OC)cc2)c(OC)c1 4701907 MUJUVGLXCDTWCC-UHFFFAOYSA-N 386.444 3.685 30 50 GHEA Cc1sc(N=C(O)Cn2nc([C@H]3OCC[C@H]3C)n(C(C)C)c2=O)c(C)c1C 328631366 KKYVIEWAFXEFJD-BZNIZROVSA-N 392.525 3.998 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(CCCC2=O)N1 19761562 YLJRBQBIFBEZFN-JLTOFOAXSA-N 385.435 3.516 30 50 GHEA N#CCCn1cc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccc(F)cc2)n1 3372293 MPSWVYUGNOAHAS-UHFFFAOYSA-N 378.363 3.553 30 50 GHEA Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccccc3)cc2)c1C 100803535 QXWOAAQNVAYERE-SEYXRHQNSA-N 397.456 3.901 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1 4915530 AMZGYIQPXZLPMT-KDOFPFPSSA-N 395.430 3.847 30 50 GHEA Cc1ccc(-c2nc(/C(O)=N/C[C@@H]3CCn4ncc(C(=N)O)c4C3)cs2)cc1 328608448 ZAZSYLXIUZTHQM-CYBMUJFWSA-N 395.488 3.766 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccccc1 5101277 ZSIPSJISGKZMDL-WORIPGKHSA-N 394.500 3.644 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 628844 RHTGBSHHSSJXAR-LJQANCHMSA-N 383.444 3.582 30 50 GHEA C#CCCC1(CCNC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)N=N1 2325891172 VGGMGPCHRQBOKL-UHFFFAOYSA-N 375.354 3.587 30 50 GHEA CCOc1ccc(/C=N/Nn2c(S)nnc2-c2ccc(OCC)cc2)cc1 6892432 HBXMSIVTDNVQDJ-DEDYPNTBSA-N 383.477 3.609 30 50 GHEA Cc1ccc(C2CCN(/C(O)=N/C3CCN(c4nccs4)CC3)CC2)cn1 329821554 YPYVPEMVDTVNFW-UHFFFAOYSA-N 385.537 3.609 30 50 GHEA C[C@H](Oc1ccc(Br)cc1)C(=O)O/N=C(\N)c1ccc(Cl)cc1 5059948 PQIPTIUZYLTGQH-JTQLQIEISA-N 397.656 3.734 30 50 GHEA O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2-c2ccc(F)cc2)c1 5763678 NSIAPQDSOAGHSY-QGMBQPNBSA-N 377.788 3.817 30 50 GHEA C/C(=N/OC[C@H]1CCOC1)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 1875252974 IMEOOFCQAAHXRU-TYYMKKSVSA-N 388.489 3.573 30 50 GHEA N#Cc1ccccc1COc1cccc(C(=O)N2CCC(O)(C3CCC3)CC2)c1 884988188 MEBPAMGEAMSGLG-UHFFFAOYSA-N 390.483 3.904 30 50 GHEA COc1cccc([C@@H]2c3c(C)[nH]c(=S)c(C#N)c3C[C@@](C)(O)[C@H]2C(C)=O)c1 223883257 KQWXTPOCQXAJOE-SVFBPWRDSA-N 382.485 3.577 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(OCC[C@H]3CCCN3C)cc2OC)N=N1 2325899906 DFBUUPJOUZMIIP-QGZVFWFLSA-N 398.507 3.853 30 50 GHEA Cc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 4725283 DEBCXPGIVDAOGK-PPRFWAEMSA-N 381.501 3.946 30 50 GHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccsc1 14944772 FKCXGFICNWZYQF-QINHECLXSA-N 395.480 3.542 30 50 GHEA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1 5065516 XNQYDZNMPXNIPZ-CYBMUJFWSA-N 385.420 3.523 30 50 GHEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)c(OC)c1 5445541 FYKKKRMJSVFQLW-KRWDZBQOSA-N 387.819 3.565 30 50 GHEA COc1ccc(OC)c(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)c1 5810148 BXYOIBARHNNKHU-UDWIEESQSA-N 383.477 3.573 30 50 GHEA C#CCN(C(=O)c1cn(Cc2ccccc2C(F)(F)F)nn1)C1CCCCC1 12701483 IWIZYGDJJIKCLU-UHFFFAOYSA-N 390.409 3.753 30 50 GHEA Cc1ccc([C@@]23C[C@H]2CN(Cc2cn(CCC#N)nc2-c2ccncc2)C3)cc1 2325779503 KLTJJMSUTHNLFB-UPVQGACJSA-N 383.499 3.941 30 50 GHEA O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])cc1 2827428 DXXNLIGBDXLJPO-UHFFFAOYSA-N 395.396 3.597 30 50 GHEA C=CCOc1ccc([C@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 137279452 KSBQVHUJCKXUPQ-MCEIDBOGSA-N 388.427 3.760 30 50 GHEA COc1cc(OC)c(OC)cc1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S 6055662 FUKKBHDOYWOVEB-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 720271 GPFPABFAUMUONF-CQSZACIVSA-N 382.243 3.848 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(F)c1)c1ccccc1 17180814 CKKCOHXJIBWQCT-MJGOQNOKSA-N 381.403 3.583 30 50 GHEA COC(=O)C1(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)CC1 205567813 PVHOYFDBKKNFBQ-UHFFFAOYSA-N 378.277 3.857 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1 2532861 GJQXSILNFLNLPP-UHFFFAOYSA-N 380.473 3.871 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Cl)c1 6786303 FKRGEJFRVZORKI-OAHLLOKOSA-N 377.849 3.626 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccccc1 51517594 GRMUDTVIBAXRRZ-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA N#Cc1ccc(N2CCOc3c(O)cc(-c4ccc(Cl)cn4)cc3C2)nc1 67822004 DZMOEPZGZRDUCO-UHFFFAOYSA-N 378.819 3.773 30 50 GHEA COc1ccc2[nH]c(-c3nc([C@@H]4CCOC4)nn3-c3ccc(C#N)cc3)cc2c1 96140868 YDSRBVGWSYRMKP-OAHLLOKOSA-N 385.427 3.800 30 50 GHEA COc1ccccc1-c1cc[n+](CC(=O)c2ccc(Br)cc2)cn1 5676514 RBBLYWXESFLQDA-UHFFFAOYSA-N 384.253 3.690 30 50 GHEA Cc1c(C(=O)N2CC(Oc3cccc(C#N)c3)C2)cnn1-c1cccc(Cl)c1 1875315068 GQYTXQLZGLBVAD-UHFFFAOYSA-N 392.846 3.609 30 50 GHEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN1CCOCC1 20057645 KWEMNWZOOGFPLJ-UHFFFAOYSA-N 391.519 3.754 30 50 GHEA Cc1ccc([C@]23C[C@H]2CN(C(=O)CCCC(=O)Nc2ccccc2C#N)C3)cc1 2325782868 LFMDENHJSZZGIP-GBXCKJPGSA-N 387.483 3.776 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccccc1 3291494 BHJRETBFXOJIKV-UHFFFAOYSA-N 393.516 3.928 30 50 GHEA CN(CCc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 23374857 NUEHCNBWGRBQTE-VWLOTQADSA-N 390.571 3.948 30 50 GHEA COC(=O)c1ccc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1 13281993 BRWXDMCZGMGPTA-IBGZPJMESA-N 385.419 3.775 30 50 GHEA C=C(C)CN(CC)C(=O)c1cn(C(C)C)cc(C(=O)N[C@H](C)c2ccco2)c1=O 15005709 VJXKXGMAWQNKCC-MRXNPFEDSA-N 399.491 3.551 30 50 GHEA O=C1N/C(=N/N=C/c2ccccc2)S[C@H]1Cc1ccc(Br)cc1 5214271 ZAOHHVHOCJBAGZ-BKQORJHRSA-N 388.290 3.613 30 50 GHEA C[C@@H](C(=O)Nc1sccc1C#N)N1CCC[C@H]1c1ccc2c(c1)OCCO2 239352214 ABPCOVJZOJIIAR-BBRMVZONSA-N 383.473 3.555 30 50 GHEA Cc1[nH]c(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)O)CC2)cc1C#N 82097469 PZWNUYZWOVGVCF-UHFFFAOYSA-N 389.455 3.846 30 50 GHEA Oc1ccc(Br)c(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1 5571732 GXIBIDMPQOWKRE-UDWIEESQSA-N 394.700 3.964 30 50 GHEA Cc1cccc(/N=C2\SCC(=O)N2C(=N)Nc2nc(C)c3ccccc3n2)c1 253495844 SNVGCKBYIUYWBQ-ATJXCDBQSA-N 390.472 3.856 30 50 GHEA COc1cc(/C=N/n2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)ccc1O 2397644 XKQJWBUURJCZIH-RGVLZGJSSA-N 384.461 3.991 30 50 GHEA C=CCN(CC=C)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C 19840271 QOHKHDAWJZIJTP-UHFFFAOYSA-N 387.549 3.687 30 50 GHEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc(F)cc2OC)C1 1857717545 OWIDWZMCWNTDHS-INIZCTEOSA-N 398.434 3.646 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2)cc1 6819572 NZTJOYZPOWEGPD-APWZRJJASA-N 377.440 3.708 30 50 GHEA O=C(Cc1ccccc1)N1CCC[C@@H]1/C(O)=N/CCc1nc2ccccc2o1 328591808 NYTWFWKGEZOXEE-GOSISDBHSA-N 377.444 3.561 30 50 GHEA CCCn1cnnc1[C@H](C)NC(=O)c1cccc(-c2cc(C)c(C#N)c(C)n2)c1 584884624 WFPHHMRJYYDDLD-INIZCTEOSA-N 388.475 3.730 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC 628768 WOUPGMNLELSCAM-LJQANCHMSA-N 399.487 3.871 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 2896523 UOJPPSKUWZXYET-IBGZPJMESA-N 387.451 3.619 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC([C@H](O)c2ccccn2)CC1 827908318 DXDWCGFWOBFFGH-DEOSSOPVSA-N 390.483 3.560 30 50 GHEA CC[C@@H](C)C(=O)N1CCC([C@@H]2CCCN(c3ncc(C#N)cc3F)CC2)CC1 1775990817 HMPAVZRGCHYTPC-SJLPKXTDSA-N 386.515 3.984 30 50 GHEA C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 2832561 PJCSNQPHHZEAMJ-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1 828327424 SICOHDVEBSUDAR-BJRSVTDJSA-N 375.384 3.512 30 50 GHEA CC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C(C(C)C)=C(Br)C1=O 947570 HUVBNVJOLSMPNE-XMHGGMMESA-N 396.306 3.959 30 50 GHEA O=C1N/C(=N/N=C/c2cccs2)S[C@@H]1Cc1ccc(Br)cc1 9108643 WXBLETVCMNYDOC-LFMVTYOGSA-N 394.319 3.675 30 50 GHEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(O)c(Cl)c1 217693744 PXXNNVCJBVMQDF-ZDUSSCGKSA-N 386.787 3.584 30 50 GHEA biogenic C#Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 3150484 CZNUBXQLUQGYMI-UHFFFAOYSA-N 396.358 3.608 30 50 GHEA COc1cccc([C@@H]2C[C@H](C)CN2/C(O)=N/[C@@H]2CCOC3(CCOCC3)C2)c1 329757411 MXPVERONMARHOC-HQRMLTQVSA-N 388.508 3.720 30 50 GHEA N#Cc1cccc(-c2n[nH]c3c2CN(Cc2cccn2-c2nccs2)CC3)c1 19840026 SYAKPPOLZVYRDS-UHFFFAOYSA-N 386.484 3.754 30 50 GHEA COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C/c2cccn2C)C3=O)o1 217960942 SXYBAADOOAYZCP-VXLYETTFSA-N 379.368 3.600 30 50 GHEA biogenic CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 252428393 BXROBWWXAGKEMJ-RGYGJGRTSA-N 386.451 3.626 30 50 GHEA CCOc1ccc(C[C@H]2S/C(=N\N=C\c3ccccc3Cl)NC2=O)cc1 4075932 QKOBZCUICWCPNW-KKJJZKEWSA-N 387.892 3.903 30 50 GHEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)cc2)cc(OC)c1OC 6009096 BGIDECJWJQAUNJ-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O 6973911 STWJYNYXURQLAC-GFGFRRNGSA-N 392.484 3.610 30 50 GHEA C=CCc1cc([C@@H]2CC(=O)Nc3c2c(C2CC2)nn3C)cc(OCC)c1OC 65465054 XMBYBXUOYKMBAD-INIZCTEOSA-N 381.476 3.907 30 50 GHEA Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 2565306 ACPMGBQCNGPAAY-UHFFFAOYSA-N 386.260 3.871 30 50 GHEA in-vitro C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1ccccc1O 2854591 AZVNEBMZABFDAB-HOCLYGCPSA-N 386.521 3.624 30 50 GHEA N#Cc1cccc(-c2c(-c3ccccc3)ncn2CCCN2CCC(O)CC2)c1 65428105 UOAVKBSIDVTCPJ-UHFFFAOYSA-N 386.499 3.936 30 50 GHEA C=CCOc1c(Br)cc(CN2C[C@@H](C(=O)O)CC[C@H]2C)cc1OC 263344460 OFQQTXKXHXCRKE-OCCSQVGLSA-N 398.297 3.708 30 50 GHEA C=CCOc1ccc([C@@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 137279329 KSBQVHUJCKXUPQ-GMQQQROESA-N 388.427 3.760 30 50 GHEA CCOC(=O)c1ccc(NC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)cc1 1211945 AVZHVKOAKFTMJP-UHFFFAOYSA-N 393.439 3.884 30 50 GHEA C[C@H](/N=C(/O)CC1CCCCC1)C(=O)N1CCC([C@@H]2N=C(O)C2(C)C)CC1 329331705 MNURGZZYTKHMQI-KSSFIOAISA-N 377.529 3.905 30 50 GHEA NC(=S)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1 4229628 XERRSYRQVUUVHQ-AWQFTUOYSA-N 389.889 3.941 30 50 GHEA COC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1 6199400 SANFDRBLQZKLPS-UHFFFAOYSA-N 394.452 3.721 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)cc1 8996171 JCMXJBLZNIDARV-LJQANCHMSA-N 375.424 3.827 30 50 GHEA C=CCc1ccccc1OC[C@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 252458426 HEQKAKOOQUIYHP-RTWAWAEBSA-N 395.499 3.763 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)cc1 6819715 OQTSJHSNKBSIBP-CRAIPNDOSA-N 377.440 3.708 30 50 GHEA COc1ccc(-c2nnc(S)n2N=Cc2cccc(Br)c2)cc1 239038554 DKOVRJBLXCUCGF-UHFFFAOYSA-N 389.278 3.887 30 50 GHEA C=CCn1c(CN(C)Cc2ccncc2)nnc1SCc1cccc(F)c1 15071283 RDYWILGPCBUFJS-UHFFFAOYSA-N 383.496 3.923 30 50 GHEA C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC 19138293 INJHGNGUYPDJMO-HXUWFJFHSA-N 393.439 3.777 30 50 GHEA C=CCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 11951681 RQRSERCZBIMNIO-UHFFFAOYSA-N 390.911 3.958 30 50 GHEA C=CCCC(=O)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 14997409 PVAAXEXNBCWHAN-UHFFFAOYSA-N 393.516 3.596 30 50 GHEA N#Cc1ccnc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1 67689077 GXJZSICRKUJYLF-UHFFFAOYSA-N 375.394 3.794 30 50 GHEA CC(C)CNC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575323 AHFNPDNPRWKYLB-LURJTMIESA-N 385.173 3.794 30 50 GHEA biogenic COc1cc(/C=C2\Oc3c(Br)cccc3C2=O)cc([N+](=O)[O-])c1O 299738283 QPUDYRDLYRACBW-QPEQYQDCSA-N 392.161 3.688 30 50 GHEA C#CCOc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1OCC 13881002 SATVLSIXYUALPI-LCYFTJDESA-N 396.262 3.526 30 50 GHEA C=CCN[C@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 14996280 TUVVZBIQRVVWDG-HNNXBMFYSA-N 399.947 3.987 30 50 GHEA C=C(C)CN(CC)C(=O)[C@@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1 15064103 XJSXDYGFPWHAGI-JOCHJYFZSA-N 383.580 3.788 30 50 GHEA C=CCOC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1 4656267 QTGRFXKCKICBQW-RVDMUPIBSA-N 376.206 3.542 30 50 GHEA C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N\N=C/c1ccccc1OC 5048996 GLGNNIXPYHDGAE-LQLOFUAXSA-N 379.485 3.758 30 50 GHEA CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 5062180 YLELBMYXJSIHKE-GOSISDBHSA-N 380.400 3.973 30 50 GHEA CC1=CC(=O)C=C/C1=C(\c1ccc(O)cc1C)c1ccccc1S(=O)(=O)O 12405067 APQRURLENAYZRH-UZYVYHOESA-N 382.437 3.834 30 50 GHEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC 19315154 GWXKVZDGZOFZDJ-LJQANCHMSA-N 385.460 3.625 30 50 GHEA COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1O 19772532 FIHYEOOPYQDQAR-OAQYLSRUSA-N 397.471 3.855 30 50 GHEA Cc1ccc([C@]23C[C@@H]2CN(Cc2cn(CCC#N)nc2-c2ccncc2)C3)cc1 2325779501 KLTJJMSUTHNLFB-ISKFKSNPSA-N 383.499 3.941 30 50 GHEA O=C1c2ccccc2C(=O)N1Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F 2049934 KAVPWCXTMRGNBH-UHFFFAOYSA-N 379.187 3.852 30 50 GHEA biogenic CC[S@@](=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N 21298368 FNELVJVBIYMIMC-DEOSSOPVSA-N 397.209 3.779 30 50 GHEA biogenic,in-vitro C=C(C)CN1CCN(c2cc(CCC)nc3c4c(C)cc(C)nc4nn23)CC1 5348818 RWPYAXKNCRKOAU-UHFFFAOYSA-N 378.524 3.545 30 50 GHEA C=CCn1c(CNC(=O)c2csc(C)n2)nnc1SCc1cccc(C)c1 11783467 MZZMSGHXTUQDDK-UHFFFAOYSA-N 399.545 3.760 30 50 GHEA Oc1cccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)c1 6059936 GMSMFZAHESUCIL-RQZCQDPDSA-N 375.251 3.958 30 50 GHEA CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C 871323 TXULQXRZUDMCAT-UHFFFAOYSA-N 386.433 3.571 30 50 GHEA Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@@H](NC(=O)OC(C)(C)C)CC2)cc1 146073998 QKORMZDTAQDQQF-WKILWMFISA-N 383.510 3.784 30 50 GHEA N#Cc1c(N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 1446742 KDRHGVBSEFDLIQ-LBPRGKRZSA-N 384.691 3.692 30 50 GHEA Cc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 4725284 DEBCXPGIVDAOGK-MEGCXXLRSA-N 381.501 3.946 30 50 GHEA N#CCSc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2O)n1 436854100 MHXNNFGBKJGFDS-UHFFFAOYSA-N 397.485 3.524 30 50 GHEA CCc1ccc(CN2CCc3c(C(=O)N4CCC(C#N)CC4)csc3C2)nc1 426381840 YQNUEKMQDMVACG-UHFFFAOYSA-N 394.544 3.640 30 50 GHEA COc1cccc(-c2cc(C(C)C)nc(N)c2C#N)c1OCCn1ccnc1 67954720 HFHLTGNTUDFMKF-UHFFFAOYSA-N 377.448 3.610 30 50 GHEA C=C[C@](C)(CC)C(=O)N1CCC[C@@H](C2(NC(=O)COc3ccccc3)CC2)C1 1775998053 ZBFGWOPMZCUBIC-XMSQKQJNSA-N 384.520 3.555 30 50 GHEA C#CCn1c(C(=O)NC(C)(C)c2cc(C(F)(F)F)on2)cc2ccccc21 2325827807 QWQOABNBVWPTFW-UHFFFAOYSA-N 375.350 3.946 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)o1 2775208 LYQHEWQPCITPMR-FQEVSTJZSA-N 387.476 3.772 30 50 GHEA CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccnc1 5923731 XZDULZDJCUGEQR-OAHLLOKOSA-N 396.516 3.868 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2SC)nnc1-c1cccnc1 8471327 KUGYVKXIZMLOAO-UHFFFAOYSA-N 397.529 3.979 30 50 GHEA O=S(=O)(Nc1cccc(N=C(O)c2conc2C2CC2)c1)c1ccccc1 328592770 DWSTWFHQVVXWAG-UHFFFAOYSA-N 383.429 3.989 30 50 GHEA CS(=O)(=O)c1ccc(-c2nc(CS/C(N)=N/C3CCCC3)cs2)cc1 225539686 JCUALFCXEUJCSD-UHFFFAOYSA-N 395.575 3.704 30 50 GHEA CC(C)(O)C#Cc1ccc(CN2CCCN(C3Cc4ccccc4C3)CC2)s1 670456941 POZFUKFXTUIUBD-UHFFFAOYSA-N 394.584 3.546 30 50 GHEA COc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)c2cccc(F)c2)cc1 2318034 SQHFTSXSUJVWMM-UHFFFAOYSA-N 393.422 3.771 30 50 GHEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 19582730 ZSECYHVYHGTFEL-INIZCTEOSA-N 390.892 3.541 30 50 GHEA C=CCn1c(SCC(=O)OCC)nnc1-c1ccc(Br)cc1 2861119 DFFCMSBTRYDXPY-UHFFFAOYSA-N 382.283 3.549 30 50 GHEA C=C(C)CN(CC)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C 55054235 GBHPAUJSTXEBTI-UHFFFAOYSA-N 389.565 3.911 30 50 GHEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 689205 HFLBYLFZKSZFIK-FQEVSTJZSA-N 388.471 3.719 30 50 GHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)c1 4914884 UNONXRNYMUREFK-KBXCAEBGSA-N 395.430 3.847 30 50 GHEA CC(=O)O[C@H]1CC[C@H]2[C@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 254129580 UCLVTARKINLGLA-WXLIAARGSA-N 388.504 3.992 30 50 GHEA C=C(C)CN(CC)[C@H]1CCc2c(sc3ncn(Cc4ccncc4)c(=O)c23)C1 12190187 XLSUPYVCZYFVHM-KRWDZBQOSA-N 394.544 3.657 30 50 GHEA CCCCc1ccc(N/C(S)=N\CCc2ccc(S(N)(=O)=O)cc2)cc1 13496791 VSULVQPQJGRKBA-UHFFFAOYSA-N 391.562 3.617 30 50 GHEA O=C1C=CC(=O)[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169351219 NLQWHIOPRSWUAS-DWAQLAQLSA-N 380.869 3.772 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1)c1ccco1 795010 XGPXKLAAAKMNHM-PBHICJAKSA-N 387.819 3.690 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 8742601 IAUGSUDSPPFIBD-OAHLLOKOSA-N 377.849 3.626 30 50 GHEA N#Cc1cc(Br)cc(Br)c1I 36532906 ZRPYLDMYOWVSPD-UHFFFAOYSA-N 386.812 3.688 30 50 GHEA Cc1cc(C)n(-c2cc(N/N=C\c3ccc(Br)cc3)nc(C)n2)n1 32492049 KVDYXWFJDKOVDY-GRSHGNNSSA-N 385.269 3.796 30 50 GHEA C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 2548962 JUVIOZPCNVVQFO-NDXORKPFSA-N 394.423 3.703 30 50 GHEA biogenic,in-vitro C=CCNC(=O)c1ccc([C@@H]2CN(Cc3ccccc3)C(=O)c3ccccc32)o1 334163654 ZVTKCCKQAJYCFP-HXUWFJFHSA-N 386.451 3.983 30 50 GHEA CC#CC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2F)cc1 15064377 DTINPXIBVOVMEF-IBGZPJMESA-N 380.419 3.961 30 50 GHEA Cc1nsc(N2CCC([C@@H](C)NC(=O)[C@@H](C)CC(F)(F)F)CC2)c1C#N 1775992529 QWMIKRQAZKMRFI-WDEREUQCSA-N 388.459 3.633 30 50 GHEA C#CCCC1(CCC(=O)NCCCc2cc3c(OC)cc(OC)cc3[nH]2)N=N1 2325886058 HFBPBMKZYBAPCM-UHFFFAOYSA-N 382.464 3.590 30 50 GHEA N#Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)sc2c1CCCC2 1076478 BUIROJFEMNRAKQ-UHFFFAOYSA-N 383.864 3.985 30 50 GHEA O=S1(=O)CC[C@H](/C(O)=N/[C@H]2CCOC3(CCCCC3)C2)c2ccccc21 328865621 GKYINYWZWLYEFG-RDJZCZTQSA-N 377.506 3.786 30 50 GHEA Cc1c([C@@H](C)NCc2ccc(C#CCCO)cc2)cnn1-c1cccc(F)c1 12195259 QCJVTWHWDBYBRX-QGZVFWFLSA-N 377.463 3.905 30 50 GHEA COc1ccc(OC)c(NC(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1 169955959 VLBGHTBVSAUJSG-UHFFFAOYSA-N 398.268 3.647 30 50 GHEA C=C(C)COc1ccccc1NC(=O)NC1CCN(Cc2ccccn2)CC1 96136723 DOLQXZCQZIXVDJ-UHFFFAOYSA-N 380.492 3.823 30 50 GHEA 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(-c2ccc(Cl)cc2)o1 239025399 BNGCXIRZEOVYLM-FKAIMOKRSA-N 392.842 3.987 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2cccc(F)c2)cc1 17145909 ODWVEPCSZDREOX-IBGZPJMESA-N 397.402 3.577 30 50 GHEA OCCN(CC#CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1 55470065 DVSUTGOTFRQZRE-UHFFFAOYSA-N 385.507 3.811 30 50 GHEA C=CCC1(OCc2ccccc2)CCN(C(=O)N[C@H](C)Cn2cccn2)CC1 426358317 NANCHBSQLKCBCO-LJQANCHMSA-N 382.508 3.609 30 50 GHEA CCc1ccc(C(=O)C[C@H]2S/C(=N/c3ccc(C(C)=O)cc3)NC2=O)cc1 238899341 FUUDMIUYBGCMQQ-LJQANCHMSA-N 380.469 3.944 30 50 GHEA C[C@H]1CCC[C@](C#N)(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 170629594 DQFCDSFMHQJUJW-GTNSWQLSSA-N 378.354 3.958 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1)c1ccccc1 18155801 BZQRGOLKGYMUMS-HXUWFJFHSA-N 388.398 3.999 30 50 GHEA CC1(C)CC(=O)C2=C(C1)NC(=O)[C@H](CC(=O)Nc1ccc(F)c(Cl)c1)C2 1857526117 NQFLTOICOCGYRL-JTQLQIEISA-N 378.831 3.587 30 50 GHEA COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(F)cc2F)C[C@@H]1c1ccc(OC)cc1 1079992 RAJVALZDSQTAET-UZLBHIALSA-N 387.382 3.815 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccs2)cc1OC 4986758 AFBQJBAHWZPCMU-UONOGXRCSA-N 383.469 3.770 30 50 GHEA Oc1ccccc1/C=N/n1c(-c2ccccc2Br)n[nH]c1=S 6059540 PWZZGGXRJQJYAN-RQZCQDPDSA-N 375.251 3.958 30 50 GHEA CCn1c(CNc2cccc(C#N)c2)nc(Br)c1Br 1474086427 ZHBNAAJBRHCUHP-UHFFFAOYSA-N 384.075 3.912 30 50 GHEA Cc1cc(OCC(=O)ONC(=O)c2ccc(Cl)cc2)ccc1Br 5925307 CLNVBNXSUNXCLE-UHFFFAOYSA-N 398.640 3.678 30 50 GHEA CCCCCCCCCCn1c(NCCCC)nc2c1c(=O)[nH]c(=O)n2C 100664500 UEBUBBLBXKQLLG-UHFFFAOYSA-N 377.533 3.776 30 50 GHEA COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C(C)C)cc2)cc1 17081527 ARXBMEFYJFGGBA-XKZIYDEJSA-N 398.488 3.521 30 50 GHEA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)o1 15685847 GDPMRRFZJKEICX-GRSHGNNSSA-N 383.320 3.613 30 50 GHEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 17861173 SLWCQZCVYSATKX-LJQANCHMSA-N 397.471 3.973 30 50 GHEA Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1I 2826070 YQTMMWMICYWVCZ-LZYBPNLTSA-N 382.157 3.964 30 50 GHEA N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1N1CCOCC1 1857800130 HZVAKAAFXZGPRU-UHFFFAOYSA-N 399.406 3.823 30 50 GHEA COc1cccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1O 19773016 MVRFNWWEHMMPNK-LFVJCYFKSA-N 375.472 3.706 30 50 GHEA CC(C)c1ccc(-n2cc(O)c(C(=O)N(C)CCc3cccc(C#N)c3)n2)cc1 863435939 KCBWDBDREXHDQB-UHFFFAOYSA-N 388.471 3.888 30 50 GHEA Cc1ccc(C(=O)OCC#CCS(=O)(=O)c2ccc3ccccc3c2)cc1 2905780 SPRHQXBCQBSYBN-UHFFFAOYSA-N 378.449 3.782 30 50 GHEA COc1ccc(C)cc1N=C(O)[C@@H]1CCCN1S(=O)(=O)CC1CCCC1 330088034 UISOBXCPKRPRAV-KRWDZBQOSA-N 380.510 3.576 30 50 GHEA C=C[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 33754103 JGZKIGWXPPFMRG-CYSPOEIOSA-N 396.487 3.601 30 50 GHEA in-vitro Cc1sc2nc([C@]3(C#N)Cc4ccccc4N4CCC[C@H]43)[nH]c(=O)c2c1C 229989165 HJMLXKFSFDRMEZ-KKSFZXQISA-N 376.485 3.588 30 50 GHEA C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@]3(Br)C(=O)C[C@@]21C 257357659 PFQNFOUXMWTIHZ-XVMGYKCHSA-N 395.337 3.966 30 50 GHEA C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 5725829 RRVZGKABKUXLEJ-KQHGIQCESA-N 394.456 3.657 30 50 GHEA CN(Cc1ccc(C#CCO)s1)[C@@H]1CCCN(CCCc2ccccc2)C1 19635416 KUOUITQZWORBSQ-OAQYLSRUSA-N 382.573 3.621 30 50 GHEA N#Cc1cccc(S(=O)(=O)NC(=O)c2cc3c(Cl)cccc3s2)c1 916809555 FCNUQTKTWVYBTQ-UHFFFAOYSA-N 376.846 3.545 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccccc1F 2843813 SHPJEAWNLKKNJO-ZUOKHONESA-N 381.403 3.953 30 50 GHEA C=CCN1C(=O)/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C(=O)NC1=S 13810374 BCLGTIOBQIBUFT-PTNGSMBKSA-N 384.482 3.552 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)cc(OC)c1 629570 NEAQOPCIYLFFFQ-HXUWFJFHSA-N 399.487 3.871 30 50 GHEA CN1CCC[C@@H](CN(CCc2ccccc2)Cc2ccc(C#CCCO)cc2)C1 11815680 DJDBCODKAZHSBU-AREMUKBSSA-N 390.571 3.807 30 50 GHEA CC(=O)N(Cc1ccsc1)[C@@H]1CC12CCN(c1c(C#N)cccc1C#N)CC2 368938895 PNIOUGGJCAAVLV-HXUWFJFHSA-N 390.512 3.899 30 50 GHEA C/C(=C\c1ccc(I)cc1)C(=O)c1c(C)cc(C)[nH]c1=O 4631312 YJEDHDYTXIBKAD-PKNBQFBNSA-N 393.224 3.883 30 50 GHEA O=C(NC1=NC(=O)[C@](F)(C(F)(F)F)S1)Nc1cccc(C(F)(F)F)c1 2872006 ZJEUMCUVWHWNLF-SNVBAGLBSA-N 389.252 3.684 30 50 GHEA Cc1cc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCC3)no1 663436 XXLKVGMFWLLNDZ-UHFFFAOYSA-N 391.456 3.531 30 50 GHEA Clc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccccc1 2970597 JUMDUQOWDXSOHN-LSHDLFTRSA-N 377.231 3.925 30 50 GHEA CC1(C)CC(NCCc2ccccc2)=CC(=O)[C@H]1C(=O)NCCc1ccccc1 3081007 FBETWEQAMXPHTR-QHCPKHFHSA-N 390.527 3.677 30 50 GHEA CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccc(Br)cc1)O2 229968626 PJDMWSIYHHJOAQ-MNKNLDABSA-N 399.248 3.814 30 50 GHEA C[C@H](NC(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)c1cncc(F)c1 459177785 UVUOSSYKSCPAHR-ZDUSSCGKSA-N 386.402 3.545 30 50 GHEA N#Cc1cc(C[C@@H]2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)C2)ccc1F 2325792751 KHVWAUXMLZNOGI-KRWDZBQOSA-N 391.446 3.529 30 50 GHEA C=CCOn1c(=O)c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc21 1815321 RTXKSBPDRHUFDJ-UHFFFAOYSA-N 386.407 3.709 30 50 GHEA 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(OCc2ccccc2)cc1 239331356 KNCBQTFWQZHXCK-BECHRVIWSA-N 398.462 3.653 30 50 GHEA C#CCCC1(CCC(=O)N2CC3(CCOCC3)[C@H]2c2cnn(CC(C)C)c2)N=N1 1875368748 NOHDJNKISVUSRX-HXUWFJFHSA-N 397.523 3.575 30 50 GHEA Cc1c(C(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)[nH]c2c1C(=O)CCC2 1776002946 ODLUZTHCWNJJHY-JLCFBVMHSA-N 398.312 3.541 30 50 GHEA C=CCn1c(CN(C)C/C=C/c2ccccc2)nnc1SC[C@H]1CCCO1 14978968 SRFZCZGEKSESHW-BQHJZSHBSA-N 384.549 3.880 30 50 GHEA COCc1cc(C)nc(SCC(=O)Nc2ccccc2OC(F)F)c1C#N 4865914 CHNURVPNSHSWDW-UHFFFAOYSA-N 393.415 3.740 30 50 GHEA N#Cc1ccnc(N2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)c1 95502493 AKLXWPZQFWUGSS-UHFFFAOYSA-N 382.895 3.920 30 50 GHEA CCOc1cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OC)C2=O)ccc1O 16115657 ROLUZCKYOMZRGU-ATVHPVEESA-N 397.452 3.944 30 50 GHEA CCNC(=S)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12 2521680 JEMWMMBEPVXXSH-OEAKJJBVSA-N 377.469 3.877 30 50 GHEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1 4846028 ZAVWHGPFHGNZNN-LJQANCHMSA-N 399.443 3.602 30 50 GHEA COc1ccc2c(c1)[nH]c1c(=O)n(N=C[C@@H]3[C@H](C)C=C(C)C[C@H]3C)c(O)nc12 253532953 HSDNTQVKHHCNKZ-XJKCOSOUSA-N 380.448 3.664 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cccnc1 5047454 XYAHCVYPIFMBSG-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA C=CCOc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1OC 22135434 QBLCWNCTCQVMGP-YBEGLDIGSA-N 398.846 3.683 30 50 GHEA Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1 8654651 RKPQYDMHHLLSIZ-UHFFFAOYSA-N 390.468 3.656 30 50 GHEA CC(C)CCOc1ccc([C@@H](C)NCc2cc(O)n3ncc(C#N)c3n2)cc1 2325850421 YBKDXXPKLBITJB-OAHLLOKOSA-N 379.464 3.582 30 50 GHEA CCN(CC)c1ccc(/C=N/Nc2nc(SCc3ccccn3)n[nH]2)cc1 6869643 DSLGWMYUNBIDFI-FYJGNVAPSA-N 381.509 3.784 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccccc1 18117749 IGODXXOUXQMNSQ-HXUWFJFHSA-N 388.398 3.999 30 50 GHEA C[C@]1(c2ccc(C#N)cc2)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21 253432579 LJJDQLQSCBHLLM-DEOSSOPVSA-N 391.434 3.990 30 50 GHEA N#C[C@@]1(c2ccccn2)CCCN(C(=O)N[C@@H](CCc2ccccc2)C(F)F)C1 888100218 XIVADRGYKJUDGW-AVRDEDQJSA-N 398.457 3.915 30 50 GHEA C[C@@H](NCc1cn(C)c2c(C#N)cnn12)c1cccc(NC(=O)c2ccccc2)c1 2325879785 ICNHWCKCHHDNGV-MRXNPFEDSA-N 398.470 3.648 30 50 GHEA COc1cccc(CN2CCC[C@H](NCc3ccc(C#CC(C)(C)O)s3)C2)c1 20601325 UNFINOWIPMWERF-IBGZPJMESA-N 398.572 3.633 30 50 GHEA Cc1ccc(N2CCOC2=O)c(-c2cccc(C(=O)N3CCC[C@H](C#N)C3)c2)c1 534660430 SSQWNHCARGRLAX-QGZVFWFLSA-N 389.455 3.994 30 50 GHEA C#CCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O 12342682 BFEDZBITJOETJI-OQLLNIDSSA-N 387.800 3.968 30 50 GHEA Cc1noc(NS(=O)(=O)c2ccc(N/C=C3/CCCCC3=O)cc2)c1C 12372691 XCTGZOWQJLUABL-KAMYIIQDSA-N 375.450 3.531 30 50 GHEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 4914064 DJGRBQQGWRFCMK-GJZGRUSLSA-N 381.453 3.539 30 50 GHEA Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)c([N+](=O)[O-])c1 5050496 YZDFDQNOUWVLBX-UHFFFAOYSA-N 381.417 3.994 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(C)Cc1ccco1)C2 14749958 HWVPCARGCCTDTH-SFHVURJKSA-N 396.535 3.668 30 50 GHEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc(F)cc2OC)C1 1857717548 OWIDWZMCWNTDHS-MRXNPFEDSA-N 398.434 3.646 30 50 GHEA C/C(=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc2ccccc2c1O 4953677 GZKFQRNZKATKMT-JAIQZWGSSA-N 395.327 3.943 30 50 GHEA COc1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c(OC)c1 9420835 RIELKKJORKIHJQ-UHFFFAOYSA-N 393.468 3.544 30 50 GHEA O=C1N/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1ccc(Cl)cc1Cl 15746420 KEYYVAMSUHBOLC-FULVDIRDSA-N 394.283 3.863 30 50 GHEA CCc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)[nH]c(=O)c1C#N 5238921 DUFGXSJEPXCMOQ-UHFFFAOYSA-N 390.468 3.661 30 50 GHEA C[C@H](c1ccccc1)N1C[C@@H](C(=O)NC2(c3cccc(C#N)c3)CCC2)CC1=O 2325755683 ZAMSQXZOMVKKJT-XLIONFOSSA-N 387.483 3.663 30 50 GHEA Cc1cc(Br)ccc1OCC(=O)O/N=C(\N)c1ccccc1Cl 4845218 XSGJRMKXLXENLH-UHFFFAOYSA-N 397.656 3.653 30 50 GHEA C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1 6760650 GIGFGHGXQWHVGH-UHFFFAOYSA-N 389.864 3.767 30 50 GHEA COc1cccc([C@@H]2c3c(C)[nH]c(=S)c(C#N)c3C[C@@](C)(O)[C@@H]2C(C)=O)c1 170622435 KQWXTPOCQXAJOE-SFHLNBCPSA-N 382.485 3.577 30 50 GHEA COc1ccc(N/C=C2\C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)cc1 13426991 VTRSVQUZULEYFH-VBKFSLOCSA-N 377.396 3.995 30 50 GHEA CCC(C)(C)[C@@H]1CCc2nc(N/C(O)=N/[C@@H]3CCCS(=O)(=O)C3)sc2C1 329232379 FZQCYIJTRITREV-CHWSQXEVSA-N 399.582 3.587 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1 1424629 INJHYEGCOYHNFE-UHFFFAOYSA-N 387.415 3.535 30 50 GHEA COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccc(OC)c(OC)c1 2342780 OHHMOJNMSOBVQH-QCDJPJHBSA-N 396.472 3.807 30 50 GHEA COc1ccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)c(OC)c1OC 244795668 RLJBVFPNYIGGEH-UHFFFAOYSA-N 389.883 3.522 30 50 GHEA COc1cccc(CC/C(O)=N/C[C@@H]2CCn3ncc(/C(O)=N/C(C)C)c3C2)c1 328604173 IRJZHKVIYYOCMG-QGZVFWFLSA-N 398.507 3.756 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 2776291 XNSSOYAMQILRHP-IBGZPJMESA-N 389.517 3.932 30 50 GHEA N#Cc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1 1099707 JDDSTBKJFYWBTA-SFHVURJKSA-N 381.435 3.802 30 50 GHEA O=[N+]([O-])c1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)c(Cl)c2)cc1 44123874 ABYBLUFGBBBGOG-UHFFFAOYSA-N 390.204 3.616 30 50 GHEA C#CCCC1(CCC(=O)N2C[C@@]34CCC[C@@]3(CN(Cc3ccccc3)C4)C2)N=N1 2325887015 QJCHDGAJAATYTQ-ZRZAMGCNSA-N 390.531 3.857 30 50 GHEA N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2 1113360 URRMPWMUUOMBLF-UHFFFAOYSA-N 395.513 3.810 30 50 GHEA aggregator C[C@H](C1CC1)n1cc(N=C(O)N2CCC[C@@H](c3ncc4n3CCCC4)C2)cn1 328659678 TZRFCIODSHRDEL-NVXWUHKLSA-N 382.512 3.812 30 50 GHEA C[C@H]1C[C@@H](C)Cc2c1sc(NC(=O)c1cn(C)nc1OCC(F)F)c2C#N 1875312891 JHZGIBVAQOSVRN-ZJUUUORDSA-N 394.447 3.935 30 50 GHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC 4987310 KEHSQXPVQWPXFL-IAGOWNOFSA-N 377.440 3.708 30 50 GHEA COc1cc(C#N)ccc1OC[C@H]1CCCN(c2nc(C)cc(C)c2C#N)C1 1875245978 VKEATZGBTNERCE-SFHVURJKSA-N 376.460 3.746 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(Cl)cc2c1=O 19720114 JTZKILTYPNEPCS-GOSISDBHSA-N 399.830 3.587 30 50 GHEA biogenic,in-vitro COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1 861514 VFRXBCYJTPBJHI-HTAPYJJXSA-N 389.451 3.927 30 50 GHEA CSc1ccc([C@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 252383378 QQYWKURLGIEHEL-ACZWYYKOSA-N 378.457 3.917 30 50 GHEA C=CCO[C@H](C)CNC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1 1875256884 BCDPVLLHIVVINV-OAHLLOKOSA-N 375.900 3.525 30 50 GHEA Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2nc3ccccc3s2)n1 1145961 XMKRPODAKCRUFA-UHFFFAOYSA-N 389.527 3.746 30 50 GHEA C#CCCC1(CCC(=O)N2CCO[C@H](c3cccc(C(F)(F)F)c3)C2)N=N1 952880832 MBMOBXXOZQSPKA-INIZCTEOSA-N 379.382 3.961 30 50 GHEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(F)c2)cc(OC)c1OC 6004625 LJUJAADSWUPDOZ-KEBDBYFISA-N 388.424 3.655 30 50 GHEA N#Cc1ncn(-c2ccccc2N=C(O)c2ccc3c(c2)C(=O)c2ccccc2-3)n1 328594112 QSIPZQCJZGKQRU-UHFFFAOYSA-N 391.390 3.987 30 50 GHEA N#C[C@@H](NC(=O)c1ccn(-c2cccc(F)c2)n1)c1cccc(Br)c1 127645189 IPYSFCNAXUPWOM-QGZVFWFLSA-N 399.223 3.769 30 50 GHEA N#Cc1ccc(CN2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)cc1 95358307 VTKWMJPMLVYYRW-WWPVKYPJSA-N 379.454 3.899 30 50 GHEA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccncc2)C2=C(CCCC2=O)N1 19775015 QQHIPXOLOFSKPQ-QFIPXVFZSA-N 388.467 3.835 30 50 GHEA C=CCn1c(S)nnc1-c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1 3052098 ORIKPELRSOEKPM-UHFFFAOYSA-N 393.299 3.937 30 50 GHEA C#CCN(C(=O)CCc1nnc([C@@H](OC)c2ccccc2)o1)C1CCCCC1 12707380 LBGGNXQKGOGNPU-NRFANRHFSA-N 381.476 3.533 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(C)Cc1ccco1)C2 14749957 HWVPCARGCCTDTH-GOSISDBHSA-N 396.535 3.668 30 50 GHEA C=C(CN1CC[C@@H](c2ccc(F)cc2)C1)C(=O)N(Cc1ccccc1)[C@@H](C)CO 2325825931 ICQZTAKHYKECIH-SIKLNZKXSA-N 396.506 3.581 30 50 GHEA CC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)c2c(C)nc(S)c(C#N)c2C[C@]1(C)O 1857795505 RACNQDPTUCTMMR-NSHGMRRFSA-N 386.904 3.848 30 50 GHEA C=CCc1cc(/C=C2/SC(=S)N=C2O)cc(OCC)c1OCC(=O)O 20168733 LFNPJONSXHBYAU-MDWZMJQESA-N 379.459 3.606 30 50 GHEA CN(C)CCN(Cc1ccco1)C(=O)Nc1cc(Br)ccc1C#N 225389320 BIWJBGSZFQXJNX-UHFFFAOYSA-N 391.269 3.509 30 50 GHEA COc1ccc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1 253471797 ZWHCNFUCNWRONH-ZWKOTPCHSA-N 393.233 3.798 30 50 GHEA Cc1ccc(SCC(=O)O/N=C(\N)c2ccc(Br)cc2)cc1 5047617 ILIGCHYDFMGFJU-UHFFFAOYSA-N 379.279 3.713 30 50 GHEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 5818994 RLXOITMWCFZYLU-OAHLLOKOSA-N 399.378 3.599 30 50 GHEA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc(O)c1 13153755 LNKGIOGBYYJFHT-HHIGOXTDSA-N 394.430 3.618 30 50 GHEA N#Cc1cccc(-n2nc(-c3ccc(F)c(Cl)c3)nc2C[C@H]2CCOC2=O)c1 1875341171 JIBKOTXJBPACJW-CQSZACIVSA-N 396.809 3.704 30 50 GHEA CC1(C)CC[C@H]2C[C@H](Nc3ccc(S(N)(=O)=O)cc3C#N)c3cccc1c32 2325725710 BMOLGIWLDJAXOW-DJJJIMSYSA-N 381.501 3.918 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 2801312 MZSNPNZXLSFZHK-FQEVSTJZSA-N 399.487 3.576 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)cc(OC)c1 629566 NEAQOPCIYLFFFQ-FQEVSTJZSA-N 399.487 3.871 30 50 GHEA OCCC#Cc1ccc(CN2CCc3[nH]nc(-c4cccc(F)c4)c3C2)cc1 23129055 LHUJFMOOCXYFSG-UHFFFAOYSA-N 375.447 3.508 30 50 GHEA CN/C(=N\c1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O 5034703 TWGXDJIQAJPNNO-HNNXBMFYSA-N 391.855 3.751 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NC1CCCCC1)C2 14747628 HSCMSMJRFNNIFQ-LJQANCHMSA-N 384.568 3.865 30 50 GHEA COC(=O)c1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 15685681 IDJDMCWJOQEZFW-JJFYIABZSA-N 393.403 3.630 30 50 GHEA O=C1C=CC(=NOC(=O)c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)C=C1 1184344 MBDRRPNQMBJZSA-CQSZACIVSA-N 393.239 3.767 30 50 GHEA N#CC(CCc1ccccc1S(N)(=O)=O)(c1ccccc1)c1ccccc1 77489497 QGSFGTPJRFRDFT-UHFFFAOYSA-N 376.481 3.776 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 626929 WWYLIGKOQMINEY-LJQANCHMSA-N 385.460 3.568 30 50 GHEA CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(C)cc1 3859506 DIZMTCQKBOCTSY-INIZCTEOSA-N 387.233 3.642 30 50 GHEA Cc1c(NCc2ncc(-c3ccc(C#N)cc3)o2)cccc1N1C(=O)CCC1=O 225435025 JRBXEFTYBDRFGD-UHFFFAOYSA-N 386.411 3.787 30 50 GHEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)o1 20135740 KRJBQGVPNOFTMJ-HXUWFJFHSA-N 396.487 3.898 30 50 GHEA COc1cccc([C@H]2CCN2/C(O)=N/c2nc(CCc3ccccc3)n[nH]2)c1 48187777 PEIZITKTWFUXMM-GOSISDBHSA-N 377.448 3.591 30 50 GHEA COc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc(Br)c1O 1478515 BFZYYEPMYYRRTE-FRKPEAEDSA-N 395.238 3.560 30 50 GHEA C=CCc1cc(CN2CCC(C(=O)N3CCCC3)CC2)cc(OC)c1OCC 952961388 WHYQSJYXUCDFTB-UHFFFAOYSA-N 386.536 3.657 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(F)cc1)c1ccccc1 18176977 JPTOJUQUOPDZRR-MJGOQNOKSA-N 381.403 3.583 30 50 GHEA N#Cc1cnc2ccc(Cl)cc2c1NCc1ccnc(N2CCOCC2)c1 266071171 IMOPHDZOMHOWMO-UHFFFAOYSA-N 379.851 3.604 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccccc2F)cc1 4427213 VZYDVEJHTJUOQC-IBGZPJMESA-N 397.402 3.577 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 4987509 UVIJFKXVUDECGM-YJBOKZPZSA-N 377.440 3.708 30 50 GHEA COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC 214079559 FJGZAPWATMCVRC-UHFFFAOYSA-N 395.850 3.880 30 50 GHEA O=C[C@@H]1C[C@@H]2[C@@H]3[C@@H]1[C@@]1(Cl)C(Cl)(Cl)[C@@]3(Cl)[C@]3(Cl)[C@@H]2[C@]13Cl 256498958 HCTWZIFNBBCVGM-IOVUXDLHSA-N 380.913 3.809 30 50 GHEA CC1(C)OB([C@@]23CCN(C(=O)Cc4c[nH]c5ccc(F)cc45)C[C@@H]2C3)OC1(C)C 1776003270 YVQCHGILCHTXTG-OYHNWAKOSA-N 398.287 3.934 30 50 GHEA CCOc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OC 715170 CWNQJFJNMTWMJH-UHFFFAOYSA-N 383.411 3.887 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(CC(=O)Nc3nc(C)cs3)cc2)N=N1 2325892131 ALODMJAJLWQIRA-UHFFFAOYSA-N 395.488 3.927 30 50 GHEA C#CCCC1(CCC(=O)N[C@H](C)[C@H](OC2CCOCC2)c2ccccc2)N=N1 2325892554 ROKLJVXKBZDQOC-UTKZUKDTSA-N 383.492 3.784 30 50 GHEA COc1ccc(C2CC(=O)C(=CNc3ccc(OC)c(OC)c3)C(=O)C2)cc1 100580207 CZGFMQUXPUQBNS-UHFFFAOYSA-N 381.428 3.724 30 50 GHEA Cn1c(N2CCN(CCCc3cccc4ccccc34)CC2)nc(Cl)c1C#N 2325856272 ILNPUENILWAECS-UHFFFAOYSA-N 393.922 3.853 30 50 GHEA O=C(O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2cccs2)cc1 1857800883 ZMUAJGHQSOXOFY-PYCFMQQDSA-N 390.424 3.665 30 50 GHEA C=CCN(C(=O)c1ccc2nc(N3C(=O)CCC3=O)sc2c1)c1ccccc1 6303575 HZGITWOESKYNHT-UHFFFAOYSA-N 391.452 3.783 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 17080102 QUHFQQMZNUOMMT-QAPCUYQASA-N 392.411 3.608 30 50 GHEA Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccc(Cl)c1 17079566 INJXUBFMRUEILO-UHFFFAOYSA-N 389.893 3.799 30 50 GHEA COc1cccc(/C=N/n2c(-c3cccc(OC)c3)nc3ccccc3c2=O)c1 726810 DHCPPIWBJNTMTQ-BUVRLJJBSA-N 385.423 3.963 30 50 GHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1 17147259 VFSYQJGVELMWPH-LJQANCHMSA-N 383.419 3.749 30 50 GHEA CCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCCC#N)c3ccccc32)cc1 2880651 XHLMYWYBWPRKLG-QHCPKHFHSA-N 376.456 3.750 30 50 GHEA CN(CCOc1ccccc1C#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 252511657 JCOGFZTXCVNGBR-IEBWSBKVSA-N 377.271 3.834 30 50 GHEA COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c1OC 19638028 VDEPIZDFXCXMCI-LJQANCHMSA-N 385.460 3.623 30 50 GHEA Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(O)n2c(nc3ccccc32)c1C#N 4946915 IXLSKLXFOXWIJE-SSDVNMTOSA-N 386.371 3.727 30 50 GHEA COCc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC 2769606 ZBZNJNLBHBNIKM-HXUWFJFHSA-N 399.487 3.619 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc1 1215681 WMLVJOLHPPRELB-UDWIEESQSA-N 399.428 3.784 30 50 GHEA CC1(C)OB([C@H]2CCN(C(=O)Cc3ccc(OC(F)F)cc3)C2)OC1(C)C 1776007458 DSUQFVQTACTASM-AWEZNQCLSA-N 381.228 3.525 30 50 GHEA CCCC(=O)C1=C(Nc2cccc(C(C)=O)c2)CC(C)(C)[C@H](C(=O)OC)C1=O 805852 NWJSIIDPFHJBRU-IBGZPJMESA-N 385.460 3.713 30 50 GHEA COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)c(Cl)cc1O 794806 NTNSIYAOUSYRBP-UHFFFAOYSA-N 389.802 3.848 30 50 GHEA CCN(CCN1CCCCCC1)C(=O)c1cccc(-c2ccc(C#N)nc2)c1 426513794 YPICEBRVDQYMEW-UHFFFAOYSA-N 376.504 3.958 30 50 GHEA Cc1cccc(-n2ncc3c2CCC[C@@H]3NC(=O)C2=CC(=O)CC(C)(C)O2)c1C 12050929 ASUISYYBZOLSAY-SFHVURJKSA-N 393.487 3.635 30 50 GHEA CC1(C)OB([C@]23CCN(C(=O)CCc4ccc5c(c4)CCO5)C[C@@H]2C3)OC1(C)C 1776002909 LMRAPOBZRNFJRV-MBSDFSHPSA-N 397.324 3.639 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccco1 2263389 IGBXTPWQQQXHRW-UHFFFAOYSA-N 384.461 3.772 30 50 GHEA C=CCN(Cc1ccccc1OC)Cc1c(C)n(CC(N)=O)c2ccccc12 55060565 YPTNDXKJAAHKEF-UHFFFAOYSA-N 377.488 3.632 30 50 GHEA C[C@H](C#N)Oc1ccc(CNCc2ccccc2CN2C[C@@H](C)O[C@H](C)C2)cc1 408512835 CTPDYSKTKRYXHO-VAMGGRTRSA-N 393.531 3.876 30 50 GHEA CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 98050610 YTRRORZDBYNXAN-SFHVURJKSA-N 376.453 3.542 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc(OC)cc1 7720546 ZKXBBYOZLVFDNI-UHFFFAOYSA-N 379.416 3.582 30 50 GHEA Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1ccc(C(C)(C)C)cc1 1391329 HSPTWVOOMIYZMG-UHFFFAOYSA-N 385.411 3.582 30 50 GHEA Cc1sc(-c2ccco2)nc1/C(O)=N/Cc1cnc(N2CCOCC2)s1 328591287 NACMRENYOPCQPL-UHFFFAOYSA-N 390.490 3.509 30 50 GHEA C[C@@H]1CCC[C@@](C#N)(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 170629590 DQFCDSFMHQJUJW-PIGZYNQJSA-N 378.354 3.958 30 50 GHEA C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1 5103086 VONAOLQGOZPIDD-XQNSMLJCSA-N 393.468 3.641 30 50 GHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O 11964042 XUIKTIMBPZFGFW-QHCPKHFHSA-N 383.536 3.792 30 50 GHEA CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2S(=O)(=O)O)C=CC1=O 12358638 DYXFNDRXWAWZBN-PGMHBOJBSA-N 382.437 3.834 30 50 GHEA O=C(NC(=Nc1nc2ccccc2o1)NC(=O)c1ccccc1)c1ccccc1 13140578 IPXCLVGMBFZCFD-UHFFFAOYSA-N 384.395 3.675 30 50 GHEA C#Cc1ccc(C(=O)N2CC[C@]3(NC(=O)[C@@H](CCCC)C(C)C)CCC[C@H]23)nc1 1775993271 YMBHTBXVOUPPNQ-ZCVJKFOLSA-N 395.547 3.779 30 50 GHEA C=CCCC(=O)N(Cc1cccnc1)Cc1ccc(O[C@@H]2CCOC2)c(OC)c1 15007048 MORVBQUUCZEGPN-HXUWFJFHSA-N 396.487 3.753 30 50 GHEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)ccc1O 4987321 FVEDVONQRVSCPX-SJORKVTESA-N 377.440 3.714 30 50 GHEA COc1cccc(C=C2CCc3c2nc2ccccc2c3C(=O)NCC#N)c1OC 1857532277 VCRULFOVAHNPBI-UHFFFAOYSA-N 399.450 3.992 30 50 GHEA COCc1ccc(Cc2noc([C@@H]3CCN(c4ccc(C#N)cc4F)C3)n2)cc1 1875306195 WYZGCBDWZKDKDQ-GOSISDBHSA-N 392.434 3.811 30 50 GHEA O=C1N[C@@H](c2ccccc2Cl)C(C(=O)c2ccc(Br)cc2)=C1O 5483284 UVBUXCMJCHFVSZ-AWEZNQCLSA-N 392.636 3.968 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 19811009 GBTNKDATEZWSON-VBKZILBWSA-N 395.480 3.988 30 50 GHEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccccc1OC 4943665 KTLMXXSVENVIQV-UHFFFAOYSA-N 393.443 3.647 30 50 GHEA C=CCc1cc([C@H]2CC(=O)Nc3c2c(C2CC2)nn3C)cc(OCC)c1OC 65465058 XMBYBXUOYKMBAD-MRXNPFEDSA-N 381.476 3.907 30 50 GHEA OCCC#Cc1ccc(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1 12299384 CFVIQXSBNAXQNY-HXUWFJFHSA-N 391.540 3.789 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@H](c3nccn3Cc3cscn3)C2)n1 95507325 GSCSIWMMHUEOOK-INIZCTEOSA-N 378.505 3.655 30 50 GHEA C=C(C)CC[C@H](C)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1 11938636 WPLBDFLWSRYDLC-FQEVSTJZSA-N 398.595 3.619 30 50 GHEA N#Cc1cc(F)cc(C(=O)N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)c1 1857711139 JHXVJUFPSVXEPS-LEWJYISDSA-N 394.446 3.585 30 50 GHEA CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)SCCOC)[C@H]1CC 100086534 DMVMFYWYJCPZGS-MRXNPFEDSA-N 389.517 3.770 30 50 GHEA in-vitro CC(C)CN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 218595116 ZFHCDIJKRCESBE-UHFFFAOYSA-N 392.322 3.741 30 50 GHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O 11964044 XUIKTIMBPZFGFW-HSZRJFAPSA-N 383.536 3.792 30 50 GHEA C=CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(O)=NC1=S 17122433 NONVXVUKTCSOGG-GDNBJRDFSA-N 397.412 3.816 30 50 GHEA COc1ccc2c(c1)[C@H](C)CN(C(=O)/C=C/c1ccc(OCC#N)cc1)CC2 2325700275 ICNQNOPSXSKUDA-JSNVTFDYSA-N 376.456 3.799 30 50 GHEA CC(C)(CN)CC1CN(C(=O)c2cccc(COc3cccc(C#N)c3)c2)C1 2325813088 KHESHDIEZBRQAQ-UHFFFAOYSA-N 377.488 3.584 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 100555613 NMCYKJNQQMGXSK-UWJYYQICSA-N 381.472 3.685 30 50 GHEA O/C(=N/[C@@H]1COc2ccccc2C1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 328603470 GCSUBAQFHCWAMQ-RCZSKKKRSA-N 389.455 3.910 30 50 GHEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 241776906 RTLGDWBESDTLFE-VPWXQRGCSA-N 387.480 3.542 30 50 GHEA CN(C)CCOc1ccccc1-c1ccc(C(=O)N2CCC[C@H](C#N)C2)cc1 426403547 QWMHJJYEOUCYAH-GOSISDBHSA-N 377.488 3.670 30 50 GHEA C=CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)[C@H]1c1ccc(C(C)(C)C)cc1 4865611 PLLIAGSUGJMERQ-SFHVURJKSA-N 386.517 3.765 30 50 GHEA Cc1csc(C2=C(N)N(CC(c3ccccc3)c3ccccc3)CC2=O)n1 13689187 MVZNVGWLTFGBPS-UHFFFAOYSA-N 375.497 3.796 30 50 GHEA N#Cc1cccc2c1CCN(C(=O)NC[C@H]1CCN(c3ccc(Cl)cc3)C1)C2 2325744087 CMVQKOAPVRNZFE-MRXNPFEDSA-N 394.906 3.806 30 50 GHEA CC(C)/N=C(/O)c1cnn2c1C[C@H](CNCc1cccc(C(F)(F)F)c1)CC2 328607181 VDPRAIWQJJLNGD-OAHLLOKOSA-N 394.441 3.967 30 50 GHEA C=CCC1(OCc2ccccc2)CCN(C(=O)NCc2cn(C)nc2C)CC1 426477467 XLJOQYTXZMFVRX-UHFFFAOYSA-N 382.508 3.566 30 50 GHEA COc1ccc2c(c1)[nH]c1c(=O)n(N=C[C@@H]3[C@@H](C)C=C(C)C[C@H]3C)c(O)nc12 253532950 HSDNTQVKHHCNKZ-WOSRLPQWSA-N 380.448 3.664 30 50 GHEA N#Cc1ccc(CN2CCC(CNC(=O)COc3cccc(Cl)c3)CC2)cc1 826779387 BTFNIAUWDFYHOH-UHFFFAOYSA-N 397.906 3.619 30 50 GHEA O=C1C=C(c2ccccc2)NC(=C(C(=O)c2ccccc2)C(=O)c2ccccc2)N1 107333449 SJQHRRPIJYKHCN-UHFFFAOYSA-N 394.430 3.724 30 50 GHEA C#C[C@]1(OC(=O)C(=O)OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 71770719 KFZNZVXQPSFGEI-PDUMRIMRSA-N 398.499 3.607 30 50 GHEA C=CCc1ccc(C(=O)N2CCC[C@@H](c3nccn3CCCN(C)C)C2)cc1 95530135 RSARDCPOXZWYGS-OAQYLSRUSA-N 380.536 3.583 30 50 GHEA CC(C)(CN1CCCCCC1)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 534589048 FEAJTWGFDNANPF-UHFFFAOYSA-N 382.552 3.908 30 50 GHEA C#CCCC1(CCC(=O)N2CCC([C@H]3CCCCCN3C(=O)C3CC3)CC2)N=N1 2325892547 RLEOIFXERSPFGN-HXUWFJFHSA-N 398.551 3.762 30 50 GHEA CCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N/c1cccc(C(=O)O)c1 100321212 MHYFRHNFSJTCNT-KQHCDTJNSA-N 398.440 3.723 30 50 GHEA COC/C(O)=N/[C@H](/C(O)=N/CCC/N=C(O)/C=C/c1ccccc1)C(C)C 328589364 QLYLZVJWCURUSC-VYENPZKTSA-N 375.469 3.630 30 50 GHEA CC1(C)[C@@H]2C[C@@H]1CC=C2[C@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 252694812 QKOHRCZMOIYJBF-QBUXTHSNSA-N 376.460 3.815 30 50 GHEA biogenic CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc([N+](=O)[O-])o2)C1=O 4688356 KPRWOLYDOKNDGG-RAXLEYEMSA-N 386.385 3.731 30 50 GHEA COc1ccccc1NC(=O)Cn1cc(C#N)c2cc(Br)ccc21 2873630 PFKWWVKYSHZCEF-UHFFFAOYSA-N 384.233 3.923 30 50 GHEA CN1CCC[C@H](C/N=C(/O)N[C@@H]2CCCC23CCOCC3)[C@H]1c1cccs1 328644783 AQSVWNCVNTVJKD-QRQLOZEOSA-N 391.581 3.984 30 50 GHEA OCC#Cc1ccc(CN2CC[C@@]3(CCCN(Cc4ccccc4F)C3)C2)s1 15074273 KIJLCXRVDCPMFR-HSZRJFAPSA-N 398.547 3.719 30 50 GHEA CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 19884264 NVEWXKVCGSZSMA-FQEVSTJZSA-N 396.487 3.933 30 50 GHEA O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 6565589 SSJWWTLHCNNLOG-MRXNPFEDSA-N 392.238 3.564 30 50 GHEA Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H]2CCCC[C@]21c1ccccc1 162740116 DKGVHMTUMRTQKK-CYFREDJKSA-N 389.499 3.724 30 50 GHEA COc1ccc([C@H]2O[C@@]34CCCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 245310421 JERHUPHLSFJQFB-KJNZLNQQSA-N 376.416 3.594 30 50 GHEA C[C@H]1Cc2c(sc(NC(=O)c3cn(C)nc3OCC(F)F)c2C#N)[C@H](C)C1 1875312888 JHZGIBVAQOSVRN-NXEZZACHSA-N 394.447 3.935 30 50 GHEA C#CCCC1(CCC(=O)N2CCN(Cc3ccccc3)[C@](C)(C3CC3)C2)N=N1 2325886915 NTTGWLIKOUDZDM-QFIPXVFZSA-N 378.520 3.855 30 50 GHEA C=CCNC(=O)c1c(NC(=O)COc2ccccc2F)sc2c1CCCC2 2984576 KKBSLKUZYRTYDC-UHFFFAOYSA-N 388.464 3.699 30 50 GHEA Cc1cc(C)nc(N=C(O)N2CCCCC[C@H]2c2noc(-c3cnn(C)c3)n2)c1 329636213 UXXMWDHJCCMNGZ-INIZCTEOSA-N 395.467 3.645 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1F 2533803 HBOPIZWSYDAOFM-LJQANCHMSA-N 392.386 3.901 30 50 GHEA C/C(=N/NC(=S)Nc1ccccc1)c1ccc(NC(=O)C(F)(F)F)cc1 17077708 MXTWNEGOXPLCKT-KSEXSDGBSA-N 380.395 3.898 30 50 GHEA CC/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S 15919679 FMJOCWUEOOUVPO-BRABVMKYSA-N 395.484 3.620 30 50 GHEA N#C[C@H](C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)c1nc(N)nc(Nc2ccccc2)n1 860465069 FXRPGORVHHAZNU-ZHALLVOQSA-N 398.470 3.958 30 50 GHEA C#CCCC1(CCNC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)N=N1 2325890910 CDWBSNROFXFOHB-UHFFFAOYSA-N 388.475 3.514 30 50 GHEA COc1cc(OC)c2ncc(C#N)c(N[C@H](C)Cc3c(C)nn(C)c3C)c2c1 225541441 WSIDYKDDYLWCLM-GFCCVEGCSA-N 379.464 3.517 30 50 GHEA CC[C@@H](C(=O)NC(C)(C)C)n1ccc(-c2cccc(-c3nccnc3C#N)c2)n1 20560831 ZELIPHBFVJDJTJ-IBGZPJMESA-N 388.475 3.745 30 50 GHEA Cc1nc(N2CCN(Cc3ccc(C#N)cc3)C[C@@H]2C)c2c(C)csc2n1 239667971 BSKWDNFFTBJRTL-HNNXBMFYSA-N 377.517 3.891 30 50 GHEA CCc1ccc(OCC(=O)O/N=C(\N)c2cccc(C)c2)c(Br)c1 4978287 ALDDBTPVNWSPSP-UHFFFAOYSA-N 391.265 3.562 30 50 GHEA Oc1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1 6059917 GSGLJTWBTUFWTN-RQZCQDPDSA-N 375.251 3.958 30 50 GHEA COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O 19637796 TUNLETNTEQAXQM-OAQYLSRUSA-N 397.471 3.855 30 50 GHEA CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1 20462281 OUCDUCMLSFUMJU-UHFFFAOYSA-N 391.519 3.754 30 50 GHEA C=CCN1C[C@@H](c2nc(CCc3ccccc3)nn2-c2ccc(F)cc2)CC1=O 65395655 URUCUWDTAPUPSR-SFHVURJKSA-N 390.462 3.694 30 50 GHEA Cc1ccccc1CC1(O)CCN(Cc2c[nH]nc2-c2ccc(C#N)cc2)CC1 2325856381 NCIKQVYHOKDKGE-UHFFFAOYSA-N 386.499 3.826 30 50 GHEA C=CCOc1ccc(/C=c2\s/c(=C\C(=O)c3ccc(Cl)cc3)nc2O)cc1 1875253731 SWQNSJDMVMVSPV-YXZJEIOKSA-N 397.883 3.559 30 50 GHEA N#Cc1ccc(N2CCC3(CC2)C[C@H](c2ccccc2)C(=O)N(C2CC2)C3)nc1 96179614 SKEZIESZUCYYHK-OAQYLSRUSA-N 386.499 3.718 30 50 GHEA CN/C(=N\c1cccc(Cl)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O 96544394 TWGXDJIQAJPNNO-OAHLLOKOSA-N 391.855 3.751 30 50 GHEA OCC#Cc1csc(CN2CCC[C@@H](c3nc(-c4ccccc4)no3)C2)c1 828644663 UPMQWQTYTORJNR-GOSISDBHSA-N 379.485 3.522 30 50 GHEA Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccccc2)c([N+](=O)[O-])c1 5050814 JNPZIKFQHAMBJY-UHFFFAOYSA-N 375.388 3.933 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 19972767 CXKYOYZWGLBDOV-JXFKEZNVSA-N 385.435 3.516 30 50 GHEA biogenic CC(F)(F)C1(C(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)CCOCC1 1776003085 URONIPSDNOCHLY-VLIAUNLRSA-N 399.287 3.523 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC 628764 WOUPGMNLELSCAM-IBGZPJMESA-N 399.487 3.871 30 50 GHEA C=CCOCCN1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 239378424 OUBIGLZJPLNSOY-MYDTUXCISA-N 387.479 3.928 30 50 GHEA COc1ccccc1C(=O)O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1 1030528 GRIIRKDQOYLRDJ-ZBJSNUHESA-N 377.356 3.608 30 50 GHEA N#Cc1cccc2c1CCN(C(=O)NC[C@@H]1CCN(c3ccc(Cl)cc3)C1)C2 2325744086 CMVQKOAPVRNZFE-INIZCTEOSA-N 394.906 3.806 30 50 GHEA C=C(Cl)Cn1c(=O)c(CN2C[C@H]3CC[C@H]2C3)cc2cc(OC)c(OC)cc21 104511767 QJRGRLXTDPEJRF-YOEHRIQHSA-N 388.895 3.756 30 50 GHEA Cc1ccc(/N=C2\S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C 100551758 WDKGBNLQMAVIFI-COPMAWBXSA-N 395.528 3.614 30 50 GHEA C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(F)cc1 4736233 IETQSVQLZYFALX-UHFFFAOYSA-N 396.491 3.721 30 50 GHEA O=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 85385540 PCYMBWIMOZWEHC-XOMICKMZSA-N 388.876 3.989 30 50 GHEA Nc1c(Br)cc(Br)cc1/C=N/[C@H]1CC[C@H](O)CC1 253496168 PACIGGABLPTEDO-GYANJHHLSA-N 376.092 3.516 30 50 GHEA Cc1nsc(N2CCC([C@@H](C)NC(=O)[C@H](C)CC(F)(F)F)CC2)c1C#N 1775992528 QWMIKRQAZKMRFI-GHMZBOCLSA-N 388.459 3.633 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(O)c1 628582 HZHIEBKMBNOTCC-LJQANCHMSA-N 385.460 3.568 30 50 GHEA biogenic N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2cccs2)CC1 6669823 GLOUWAMPAOQRLS-UHFFFAOYSA-N 398.875 3.891 30 50 GHEA Cn1cc(C(O)=Nc2ncc(C34CC5CC(CC(C5)C3)C4)[nH]2)c([C@@H]2CCOC2)n1 329499625 KBKPLCOEJAZEES-LBMSDSGBSA-N 395.507 3.751 30 50 GHEA C=CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 19973810 HLWLZTXVRHYUMK-UHFFFAOYSA-N 379.456 3.961 30 50 GHEA N#Cc1ccccc1-c1ccc(CN2C[C@@H]3CC[C@H](C2)C(=O)N3CC2CC2)o1 247652235 NSHLIFKIMLEQFS-MOPGFXCFSA-N 375.472 3.651 30 50 GHEA C#CCCC1(CCNC(=O)[C@H]2CN(C(=O)OC(C)(C)C)Cc3ccccc32)N=N1 2325893608 JHXTUQONCRZTNJ-SFHVURJKSA-N 396.491 3.603 30 50 GHEA C=CCNC(=O)CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1C1CC1 6262009 VRDKLAXPQMEGHI-UHFFFAOYSA-N 386.565 3.766 30 50 GHEA CC(C)(C)c1nc2c(Br)ncc(B3OC(C)(C)C(C)(C)O3)c2o1 169976490 VMZQOOGBVNGABQ-UHFFFAOYSA-N 381.079 3.582 30 50 GHEA CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2F)cc1 4368698 SSTQNNNJAKFOBB-FQEVSTJZSA-N 378.407 3.874 30 50 GHEA CC(=O)OC/C=C1\[C@H](F)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C 257357209 MRIYXOBDEJYGIA-NVYZLDTKSA-N 388.479 3.703 30 50 GHEA O=C(O)c1ccc(NN=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 254615975 RNYFMSOPVYYIBQ-UHFFFAOYSA-N 384.395 3.604 30 50 GHEA COc1ccccc1C1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 952987794 OIKRJCJRDNYEIB-UHFFFAOYSA-N 377.484 3.837 30 50 GHEA COC(=O)C1=C(Nc2ccccc2)S/C(=C/c2ccc3c(c2)OCO3)C1=O 1142918 RLWWTABSEXLUQS-MHWRWJLKSA-N 381.409 3.569 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccs1)c1ccc(F)cc1 5409216 TWPBIHBYUATHRE-YOEHRIQHSA-N 387.432 3.645 30 50 GHEA COc1ccccc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 5465555 XWBZBPVGRFVHIE-NRFANRHFSA-N 389.455 3.697 30 50 GHEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)cc1 18209254 DWYONNROOHRNLD-RHLNUJDMSA-N 386.908 3.570 30 50 GHEA C=CCOCC(=O)N(CCNC(=O)C1(CC=C)CCCC1)C1CCCCCC1 1875293831 DQMKQZOHWIJQOO-UHFFFAOYSA-N 390.568 3.993 30 50 GHEA C=CCn1c(=O)c(C(=O)Nc2ccc(Cl)cc2OC)c(O)c2ccccc21 100490884 KEWYNQFNICAEHG-UHFFFAOYSA-N 384.819 3.807 30 50 GHEA CCc1ncc(N=C(O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)cn1 328602370 BLHWKSLDGGPKCV-PXNSSMCTSA-N 377.448 3.650 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2)cc1 6819577 NZTJOYZPOWEGPD-VQIMIIECSA-N 377.440 3.708 30 50 GHEA C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C1 245311703 QNNXJGVOSXPZJY-AEFFLSMTSA-N 391.519 3.922 30 50 GHEA Cc1nc(CCNC(=O)CC2=C(c3ccccc3)CCC2=O)nc2c1CCCC2 827801557 TXSVZLYKAYYQHZ-UHFFFAOYSA-N 389.499 3.529 30 50 GHEA C=CCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccccc21 100602529 KBTOWRWITAJGBW-UHFFFAOYSA-N 378.472 3.592 30 50 GHEA C=CCOc1ccccc1CN1CCN(Cc2ccccc2C)[C@@H](CCO)C1 20994704 UGHUCHALUPHRKV-QHCPKHFHSA-N 380.532 3.629 30 50 GHEA CN(C)C(=O)c1cccc(N=C(O)COc2ccc(C(F)(F)F)cc2C#N)c1 328592983 SJBLODNMWYVGGR-UHFFFAOYSA-N 391.349 3.946 30 50 GHEA O=C(C[n+]1ccc(/C(O)=N\Cc2ccccc2)cc1)c1ccc(OC(F)F)cc1 5735655 LLJQCCUMMDEKNH-UHFFFAOYSA-O 397.401 3.963 30 50 GHEA C=CCc1cc(CN2CCC3(CC2)C[C@@](C)(O)CCO3)cc(OC)c1OCC 1704325625 NRLCNKFVGGWMSF-QFIPXVFZSA-N 389.536 3.718 30 50 GHEA CC1=C(C(=O)OCCC#N)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 4189352 ZICPYIGNFGQQGJ-LJQANCHMSA-N 377.400 3.564 30 50 GHEA COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC)nc(=O)c32)cc1 958607 FAYRYOFLEZZUEF-HNNXBMFYSA-N 397.500 3.701 30 50 GHEA C=CCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)=C(C)C)cc1 2815769 WOYYNCACWXNERF-UHFFFAOYSA-N 378.428 3.692 30 50 GHEA CCOc1ccc(NC(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1C#N 96150856 HIWTVFKPNKOUOI-HXUWFJFHSA-N 378.476 3.695 30 50 GHEA Cc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 817949 KNPOCZVLSWTHLR-PXLXIMEGSA-N 394.452 3.527 30 50 GHEA O=C(CC[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1)NCc1ccccc1F 12476244 GDXAIQZINJZKJS-HXUWFJFHSA-N 392.474 3.512 30 50 GHEA C=CCn1c(SCc2noc3c2COCC3)nc2sc(C)c(C)c2c1=O 915763057 JSCUIFTZAWAEES-UHFFFAOYSA-N 389.502 3.614 30 50 GHEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 846454 CXCOJZXINLOCOY-KRWDZBQOSA-N 380.425 3.794 30 50 GHEA COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1 3410496 BHDPQYSVYNSUSU-UHFFFAOYSA-N 388.427 3.927 30 50 GHEA CCOc1cccc(/C=N/NS(=O)(=O)c2ccc([C@@H](C)CC)cc2)c1O 17076983 OYHNXAROIBWTQM-ZXOFLVKFSA-N 376.478 3.617 30 50 GHEA COc1ccccc1/C=C/C(O)=N/C1=NN2C(=NC(C)=C[C@@H]2c2ccccc2)N1 1763403 MKDAZBHUQJFYEN-QFQMRYFISA-N 387.443 3.856 30 50 GHEA Cc1nnc(N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)n1N 4725115 JGTCBLVIHVMDGY-ZVBGSRNCSA-N 391.262 3.632 30 50 GHEA C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1OC)C1=C(CCCC1=O)N2 6459053 ZESAMVXMAOGXJD-INIZCTEOSA-N 395.484 3.621 30 50 GHEA CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCc1ccc(C(=O)O)cc1 409087329 CDQUQWNSRWAXME-YVLHZVERSA-N 381.384 3.679 30 50 GHEA C=CCN1CC[C@@H](N(C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)C1=O 240465798 GAHYTANOLMMSLB-QGZVFWFLSA-N 393.443 3.845 30 50 GHEA Cc1cc(C)c(C#N)c(SCc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)n1 8854853 LHEMXVWORLMXRT-UHFFFAOYSA-N 384.377 3.555 30 50 GHEA C=CCSc1nnc([C@@H]2CCCN(Cc3cc(Cl)ccc3O)C2)n1C 20534631 FXIURDOSXFRCER-CYBMUJFWSA-N 378.929 3.832 30 50 GHEA C#CCCC1(CCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)N=N1 1875381717 FKOHWRJNPGIGMI-UHFFFAOYSA-N 376.464 3.966 30 50 GHEA COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(F)cc2F)C[C@H]1c1ccc(OC)cc1 1079993 RAJVALZDSQTAET-JXFKEZNVSA-N 387.382 3.815 30 50 GHEA N#CC1(NC(=O)CNc2cnn(-c3cccc(C(F)(F)F)c3)c2)CCCCC1 253426958 CESGVZZDQFYUPJ-UHFFFAOYSA-N 391.397 3.646 30 50 GHEA Cc1nc2ccc(/N=C/c3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)cc2[nH]1 136503410 OMPDJPDHNIWGPR-BHGWPJFGSA-N 380.411 3.896 30 50 GHEA CCOC(=O)c1c(CSc2ccc(C)cc2)nc2c(C#N)c(OC)ccn12 230550920 NICLLSGEEQOTOO-UHFFFAOYSA-N 381.457 3.992 30 50 GHEA N#Cc1nc(-c2ccco2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 1775976487 NHNDCEFDUHMZGP-QGZVFWFLSA-N 398.850 3.945 30 50 GHEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 18008425 CGEGHJZXHUJTRX-OAQYLSRUSA-N 399.450 3.931 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccncc1 976113 KOCLUVWOAPNTNP-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 71770808 VGJXQYVDZSELEM-OAUGPMCWSA-N 376.468 3.657 30 50 GHEA CC(=O)N1CCCN(C(=O)c2cccc(-c3ccc(C#N)c(Cl)c3)c2)CC1 426612914 RXMDJYMGFROFOD-UHFFFAOYSA-N 381.863 3.573 30 50 GHEA C=CCc1c(C)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c1=O 5118782 BGBLFJFEWJHUJT-UHFFFAOYSA-N 384.288 3.844 30 50 GHEA C=CCOc1cccc(C(=O)N2CCC[C@H](C(=O)c3ccccc3OC)C2)c1 11999803 PLZWWKMTTAHABA-SFHVURJKSA-N 379.456 3.995 30 50 GHEA COc1ccc(/C=C2\CCc3c(c(C)nn3C)C2=O)c(OCc2cccnc2)c1 1875280353 VUJCKRWCXSLOSY-WOJGMQOQSA-N 389.455 3.924 30 50 GHEA CC1(C)CC(=O)C(I)=C(Nc2ccccc2C(=O)O)C1 5190323 HCQICGQNMLHVDR-UHFFFAOYSA-N 385.201 3.832 30 50 GHEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C(O)=NC1=S 13801445 CCDYBBZIZVDPAD-GDNBJRDFSA-N 396.424 3.606 30 50 GHEA CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Br)cc1 705482 UQZBUENJCMSDKG-QGZVFWFLSA-N 386.245 3.934 30 50 GHEA CN1CCC(C#N)(C(=O)Nc2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)CC1 2325804451 PPJJUWBBWSREQL-UHFFFAOYSA-N 377.423 3.543 30 50 GHEA COc1ccccc1[C@@H](C(C#N)C#N)[C@H](C(C)=O)C(=O)Nc1ccc(F)c(F)c1 3110532 FMPOUILSBSOVMB-VQTJNVASSA-N 397.381 3.564 30 50 GHEA Cc1nc(SCC(=O)Nc2ccccc2C#N)[nH]c1Cc1ccc(O)cc1 4626150 MWCKVKKZSNVDOV-UHFFFAOYSA-N 378.457 3.617 30 50 GHEA CC(C)[C@H]1CN(Cc2ccc(C#N)cc2)CCC(=O)N1Cc1ccc(F)cc1 71712089 NEOBLSLBTMISJX-JOCHJYFZSA-N 379.479 3.956 30 50 GHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl 19880365 HOSGALFIMZIJHO-SFHVURJKSA-N 399.830 3.783 30 50 GHEA C#CCCC1(CCNC(=O)c2cc(C)c(OCc3cccnc3)c(C)c2)N=N1 2325891009 LTVYXQSIRBAGLJ-UHFFFAOYSA-N 376.460 3.973 30 50 GHEA C#CCCC1(CCNC(=O)c2ccccc2-c2ccccc2C(=O)OC)N=N1 2325891046 NFWQKMBIUFWQFB-UHFFFAOYSA-N 375.428 3.836 30 50 GHEA CC(C)N(C1=C(C(=O)c2ccccc2)NS(=O)(=O)c2ccccc21)C(C)C 1180202 UZVBKIXKXOAVOR-UHFFFAOYSA-N 384.501 3.649 30 50 GHEA COC1(C(F)(F)F)CCN(C(=O)N[C@H]2CCCc3cc(C#N)ccc32)CC1 419614868 RKPLZMTYUIRBRE-INIZCTEOSA-N 381.398 3.689 30 50 GHEA C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCS(C)(=O)=O 65387838 SSYDFALXHKRZAM-UHFFFAOYSA-N 382.485 3.827 30 50 GHEA COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc(C)nc1 328605925 PUCIMAMSJLDQMY-JXFKEZNVSA-N 378.432 3.950 30 50 GHEA C=CCOc1ccc([C@@H]2CC(=O)NCc3nc4sccn4c32)cc1CC=C 65506289 OXBQFLLXBRKLNK-INIZCTEOSA-N 379.485 3.841 30 50 GHEA Cn1cc([C@@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c2ccccc21 239274882 AVJVADVFLYYSHX-MOXQZVSFSA-N 385.427 3.687 30 50 GHEA Cc1c(NC(=O)CC2=C(c3ccccc3)CCC2=O)cccc1-c1nncn1C 952983304 UATBBTYBMCDBKO-UHFFFAOYSA-N 386.455 3.936 30 50 GHEA C=C(C)COc1ccc(CN(C)[C@@H]2C[C@@H]3CC(=O)N(C)C[C@@H]3C2)cc1OCC 1704342011 BNFVZHWTPNVSMH-HSALFYBXSA-N 386.536 3.729 30 50 GHEA C#CCN(Cc1ccco1)C(=O)c1cc([C@H](C)Cc2ccc3c(c2)OCO3)no1 299780730 CKNVATDGAYHYSX-OAHLLOKOSA-N 392.411 3.618 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 1197693 JSNIKQICXLOQAX-PXLXIMEGSA-N 380.469 3.886 30 50 GHEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(C)c2)cc(OC)c1OC 6055098 CUZPLAKBNKONKW-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(O)cc1Cl 19973769 STIHTQTWKMXRNW-SFHVURJKSA-N 391.851 3.585 30 50 GHEA CC(=O)c1cccc2c1c(B1OC(C)(C)C(C)(C)O1)cn2C(=O)OC(C)(C)C 169746647 VBETXURZVGQYIX-UHFFFAOYSA-N 385.269 3.926 30 50 GHEA COc1cc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc(OC)c1OC 5432778 JVVVOOKIQAPZSZ-KEBDBYFISA-N 388.424 3.655 30 50 GHEA C#CCCC1(CCC(=O)Nc2nc3ccccc3n2CCCn2ccnc2)N=N1 2325892687 WZCDGCDMYONXCH-UHFFFAOYSA-N 389.463 3.617 30 50 GHEA CC(=O)O[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118915841 UCLVTARKINLGLA-WIDHOSKQSA-N 388.504 3.992 30 50 GHEA C=CCOc1c(Br)cc(CN2C[C@@H](C(=O)O)CC[C@@H]2C)cc1OC 263344459 OFQQTXKXHXCRKE-JSGCOSHPSA-N 398.297 3.708 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)C 13144791 QLAQTVOGKKYMAM-VPNURPJOSA-N 380.901 3.597 30 50 GHEA C=CCNC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CCCC2 2677511 BZKBIYZHMQUPMH-UHFFFAOYSA-N 388.464 3.699 30 50 GHEA Cc1cc(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)ccc1Cl 4725382 MBDZAZDNPPDPLQ-UHFFFAOYSA-N 397.656 3.653 30 50 GHEA C=CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(O)cc3)N2C1=S 1229892 IGGRWIKPTSTCDN-UYAOXDASSA-N 389.480 3.503 30 50 GHEA biogenic COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/CCc2cc3ccccc3o2)cn1 328617006 CGYKUEZPGGOEAF-AZUAARDMSA-N 383.448 3.553 30 50 GHEA CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CO1 12384531 DASVZNAAIZXGLA-UHFFFAOYSA-N 395.528 3.933 30 50 GHEA CC(C)Oc1cccc([C@@H]2NN[C@@H](S)N2/N=C/c2c[nH]c3ccccc23)c1 19171142 YRGSNLVBEKDFTA-ZOMDFEMZSA-N 381.505 3.611 30 50 GHEA Cc1ccccc1NC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1 8844187 UTGBKRMBFSSBFL-UHFFFAOYSA-N 376.441 3.760 30 50 GHEA C[C@@H]1Cc2c(sc(NC(=O)c3cn(C)nc3OCC(F)F)c2C#N)[C@H](C)C1 1875312890 JHZGIBVAQOSVRN-VHSXEESVSA-N 394.447 3.935 30 50 GHEA Cc1cc(C)n(-c2cc(N/N=C/c3c(F)c(F)c(F)c(F)c3F)nc(C)n2)n1 4947089 ZNUKCYRNMHQJRO-TXNBCWFRSA-N 396.323 3.729 30 50 GHEA CC(C)(C)c1ccc(S(=O)(=O)Nc2ncc(Br)cc2C#N)cc1 225396076 BJHWTZZQBYVMGH-UHFFFAOYSA-N 394.294 3.814 30 50 GHEA O=C(C[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1)ON1C(=O)CCC1=O 334160557 HGNHINODJSRTMN-INIZCTEOSA-N 375.783 3.608 30 50 GHEA CCc1ccc(NC(=S)N/C(N)=N/c2nc(C)c3cc(CC)ccc3n2)cc1 13496980 FZLILTCYZYRWRM-UHFFFAOYSA-N 392.532 3.996 30 50 GHEA Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1 5818323 JAKMIOWFRLYOAX-INIZCTEOSA-N 395.415 3.769 30 50 GHEA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1 4803806 YQQIPQMOQCTYDP-SECBINFHSA-N 398.202 3.533 30 50 GHEA COc1cc(C#N)cc(I)c1OC(=O)c1ccccc1C 4808535 HIPICVUKSBWVOZ-UHFFFAOYSA-N 393.180 3.699 30 50 GHEA CCOCCC/N=C(/NCC(C)C)[C@H](C#N)c1nc(-c2ccncc2)cs1 225503790 OVMKXYVZOWONHK-KRWDZBQOSA-N 385.537 3.883 30 50 GHEA C=CCn1ncc(-c2c(-c3ccccc3)ncn2Cc2cc(COC)[nH]n2)c1C 67982123 ORTPOVPJSDMSNE-UHFFFAOYSA-N 388.475 3.826 30 50 GHEA Cc1cccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)c1 2585021 XDXFRCIMIDNOMB-PXLXIMEGSA-N 394.452 3.527 30 50 GHEA COc1cc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc(OC)c1OC 6055660 NWTIDBYWIDFOIV-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA O=C(CC1=C(c2ccccc2)CCC1=O)NCc1nncn1C1CCCCC1 827801570 VNPUSCSTWPZPCA-UHFFFAOYSA-N 378.476 3.606 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 19797566 ULMIRWFZWKURNL-QGZVFWFLSA-N 390.277 3.980 30 50 GHEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc(N(C)C)cc2)C1 1857724110 MHXPWLNVCWOZDG-GOSISDBHSA-N 393.487 3.564 30 50 GHEA C=CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)c(C)oc2c1 2145967 RXIDBZWCBVRUMS-UHFFFAOYSA-N 380.396 3.885 30 50 GHEA biogenic Cc1nccn1C[C@@H](C)C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 328602739 CRFURPJLCNSCND-ORYQWCPZSA-N 393.491 3.748 30 50 GHEA COc1cccc(-c2csc3nc(NC(=O)c4cccc(C#N)c4)nn23)c1 170487297 DLAOCWMVEPAICH-UHFFFAOYSA-N 375.413 3.590 30 50 GHEA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1OC 19535717 KKHHYYIYNKEVRY-HXUWFJFHSA-N 385.460 3.623 30 50 GHEA CCOc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC 19879382 WGFCPHLEOVHMTL-HZHRSRAPSA-N 387.911 3.899 30 50 GHEA Cc1ccc(/C(N)=N/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 6404484 PYXCGSDKHDYVCK-UHFFFAOYSA-N 391.496 3.844 30 50 GHEA CC1(C)OB([C@]23CCN(Cc4ccccc4N4CCOCC4)C[C@H]2C3)OC1(C)C 1776002983 OYKSTHPWYYJLTM-XXBNENTESA-N 398.356 3.581 30 50 GHEA C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccccc1O 2854590 AZVNEBMZABFDAB-GDBMZVCRSA-N 386.521 3.624 30 50 GHEA N#Cc1c(-c2ccc(Cl)cc2)nc(-c2cccnc2)nc1N1CCOCC1 1393404 XQMIGUIBTKAEBV-UHFFFAOYSA-N 377.835 3.567 30 50 GHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC 4987311 KEHSQXPVQWPXFL-IRXDYDNUSA-N 377.440 3.708 30 50 GHEA CC(C)=C1Oc2c(ccc3c2[C@H](c2cc4ccccc4[nH]c2=O)CC(=O)O3)C1=O 217667711 WAWDOPWHBAMFRP-AWEZNQCLSA-N 387.391 3.838 30 50 GHEA biogenic C#CCN(CC=C)C(=O)c1cc(OC)ccc1OC1CCN(C2CCCC2)CC1 12705125 IXSNJINEGXLTCG-UHFFFAOYSA-N 396.531 3.742 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cccnc1 731880 UGDXZCYCPHJSEX-UHFFFAOYSA-N 395.488 3.574 30 50 GHEA CCc1noc(-c2ccc(C)c(N=C(O)N3CCOC[C@H](C4CCC4)C3)c2)n1 330325811 JOXJMIHDFBRXFJ-QGZVFWFLSA-N 384.480 3.901 30 50 GHEA CC(C)CNC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575325 AHFNPDNPRWKYLB-ZCFIWIBFSA-N 385.173 3.794 30 50 GHEA biogenic C=CCSc1nnc2c(n1)O[C@@H](c1ccccn1)N(C(C)=O)c1ccccc1-2 17441653 UKBNWFLFPSDVEU-IBGZPJMESA-N 391.456 3.656 30 50 GHEA COCC#CCN1Cc2c(Br)ccc(Br)c2C[C@H]1C 2325827299 BOXLKNCPABAJSK-LLVKDONJSA-N 387.115 3.608 30 50 GHEA N/C(=N\OC(=O)c1ccccc1CCc1ccccc1)c1cccc([N+](=O)[O-])c1 4808930 HIUUWLNHAHATKD-UHFFFAOYSA-N 389.411 3.857 30 50 GHEA O=S(=O)(NCC/N=C(/O)c1cc2ccccc2o1)c1ccc(F)c(Cl)c1 328589987 SFLNHUOZVLSIFA-UHFFFAOYSA-N 396.827 3.508 30 50 GHEA CC(=O)OC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@H]12 257347531 KLEGWZSOQSZBCO-FHJOOOADSA-N 388.504 3.993 30 50 GHEA N#Cc1sc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)nc1Cl 787896014 DJQDQNAGGAZRSA-UHFFFAOYSA-N 377.853 3.557 30 50 GHEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1 19880690 PCTMJCWBIMNOGY-HSZRJFAPSA-N 388.467 3.835 30 50 GHEA C=CC(=O)N1CCCc2cc(C(=O)N[C@@H](C#N)c3ccccc3Cl)ccc21 1875302837 IUHCRKRIVUVHAQ-SFHVURJKSA-N 379.847 3.800 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Cl)c1)c1ccco1 2821973 DWJSXKMCACRZHE-YOEHRIQHSA-N 387.819 3.690 30 50 GHEA Cc1cccc(CNC(=O)c2ccccc2NC(=O)C2=CC(=O)CC(C)(C)O2)c1 55393068 LRBIZQONFHSIKF-UHFFFAOYSA-N 392.455 3.515 30 50 GHEA C=CCc1cc(CN2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)ccc1OC 95365902 PPDCIUWUWWJHCZ-JTHBVZDNSA-N 377.532 3.915 30 50 GHEA COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc(OC)c1OC 5054668 PMTFBQGXUCBLME-YBEGLDIGSA-N 388.420 3.743 30 50 GHEA COc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 14975689 RXRYKVDCLRXGNO-FQEVSTJZSA-N 395.474 3.663 30 50 GHEA COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1 19771461 CIFIQJIGRXQZDP-KGENOOAVSA-N 388.309 3.609 30 50 GHEA CO[C@@H](C)CN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccccc1 1875264887 SXMVRAXFHKCIEN-OWCXYBOKSA-N 397.500 3.682 30 50 GHEA CCCCC/C=C\C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(CO)CO 27646786 JGKIBUMNHSZUSL-ULLTVHSUSA-N 390.520 3.817 30 50 GHEA in-vitro N#Cc1ccccc1N1CCC(NC(=O)Nc2ccc(C(F)(F)F)nc2)CC1 1476356028 USTQFYAUWWRQQY-UHFFFAOYSA-N 389.381 3.763 30 50 GHEA C=CCN(CC=C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C 14974781 XCKSSAIAIQPEFW-UHFFFAOYSA-N 385.471 3.551 30 50 GHEA C[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 2325877120 JVVJYZYPUXWJGS-JPYJTQIMSA-N 397.478 3.777 30 50 GHEA CC(=O)N1CCC[C@@H](NC(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)C1 426534115 VXKBRAPZNBYRIT-LJQANCHMSA-N 381.863 3.619 30 50 GHEA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5ccccc5C4)[C@H]3[C@@H]3O[C@]132 1772492788 YRYDGSXOQSVDAV-XKDAGQKASA-N 381.516 3.570 30 50 GHEA CC(C)(O)C#Cc1ccc(CN[C@@H]2CCCc3c2cnn3-c2ccccn2)cc1 12318004 XNOJOKBJLOZXTH-OAQYLSRUSA-N 386.499 3.557 30 50 GHEA COCc1ccc(Cc2noc([C@H]3CCN(c4ccc(C#N)cc4F)C3)n2)cc1 1875306196 WYZGCBDWZKDKDQ-SFHVURJKSA-N 392.434 3.811 30 50 GHEA C=CC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccc(C#N)s3)ccc2C)C1 1875371666 IOZDOTAAGITQDA-MRXNPFEDSA-N 379.485 3.958 30 50 GHEA N#CCCn1cc(C(=O)N2CCCCC2)c(-c2cccc(Br)c2)n1 3372213 KQPFPCPFRWMBIV-UHFFFAOYSA-N 387.281 3.852 30 50 GHEA Cc1ccc(/N=C2\S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C 100551753 WDKGBNLQMAVIFI-MAVBTGMRSA-N 395.528 3.614 30 50 GHEA CC(C)(C)OC(=O)NCC(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 170008687 MQFMPDZHZHJVPR-UHFFFAOYSA-N 375.318 3.788 30 50 GHEA COCc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC 2769607 ZBZNJNLBHBNIKM-FQEVSTJZSA-N 399.487 3.619 30 50 GHEA COc1ccc(-c2ccc(C#N)c(OC(=O)c3ccc(F)cc3)n2)cc1OC 3051023 SFEXEWKGSUDMGW-UHFFFAOYSA-N 378.359 3.996 30 50 GHEA COc1ccc2[nH]c3c(=O)n(N=C[C@H]4[C@H](C)C=C(C)C[C@H]4C)c(O)nc3c2c1 253532983 VJKINILCVSZAGY-IOASZLSFSA-N 380.448 3.664 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccccc1 18128329 JBEZLEYZBGDNBQ-HNAYVOBHSA-N 381.403 3.583 30 50 GHEA CN(C)c1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1 150360570 VPZRQSZVTTUENO-UHFFFAOYSA-N 384.439 3.524 30 50 GHEA biogenic C#CCCC1(CCC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2)N=N1 952883050 VYXIPDLCAPYJEA-HNNXBMFYSA-N 378.398 3.756 30 50 GHEA Cc1cccc(/C(N)=N/OC(=O)COc2cc(C)c(Br)c(C)c2)c1 4845320 RMXJUSNXTFJULT-UHFFFAOYSA-N 391.265 3.617 30 50 GHEA N#CCCN(Cc1ccco1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 170623024 UXAWLXMMVFHYGX-UHFFFAOYSA-N 390.321 3.904 30 50 GHEA CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccncc1 5923840 FMXOUYJQQQQIAA-HNNXBMFYSA-N 396.516 3.868 30 50 GHEA C#CCCC1(CCC(=O)NC[C@H](O)c2cccc(OCc3ccccc3)c2)N=N1 2325892722 YVEGMRQZLCWLAM-NRFANRHFSA-N 391.471 3.771 30 50 GHEA CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)ccc1O 726603 QYTVJXNUVXFQIC-HXUWFJFHSA-N 385.460 3.710 30 50 GHEA CCc1c(C)sc(NC(=O)[C@@H](C)n2ncc(Br)c2C)c1C#N 2802532 WURSWWDSNXGYAQ-SECBINFHSA-N 381.299 3.958 30 50 GHEA Oc1ccc(Br)cc1C=Nn1c(S)nnc1-c1ccccc1 239247976 XUBOZKVQAQSWKI-UHFFFAOYSA-N 375.251 3.584 30 50 GHEA N#CC1(c2ccccc2)CC2(CN(C(=O)c3csc(-c4ccncc4)n3)C2)C1 1875296146 HNOSQFRFHPKPGV-UHFFFAOYSA-N 386.480 3.903 30 50 GHEA CC1(C)OB([C@@H]2CCN(C(=O)Cc3cccc(OC(F)F)c3)C2)OC1(C)C 1776007545 KNLARTXRHLEMKH-CQSZACIVSA-N 381.228 3.525 30 50 GHEA C#CCCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2OC)cc1 11783764 PTVWKWXKRCSCID-NRFANRHFSA-N 393.483 3.919 30 50 GHEA C=CCNC(=O)c1cc(C(=O)[C@@H](C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1 3105483 VPJCNCRZSGJXSO-VIFPVBQESA-N 385.773 3.984 30 50 GHEA CCc1ncc(C(=O)N2C[C@H]3CCC[C@@]3(C/N=C(/O)OC(C)(C)C)C2)s1 328592568 DLMKWDOXLVMODM-BFUOFWGJSA-N 379.526 3.677 30 50 GHEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1 828327428 SICOHDVEBSUDAR-GPZRYRNASA-N 375.384 3.512 30 50 GHEA OCC#Cc1csc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 828644669 WTSWVXUVKVVAIQ-UHFFFAOYSA-N 395.355 3.717 30 50 GHEA CCCCN(CCCC)C(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1O 8682419 PMLKHHBTXYOILZ-RCCKNPSSSA-N 387.553 3.997 30 50 GHEA COc1ccc(N2CCN(c3oc(Cc4ccsc4)nc3C#N)CC2)cc1 1775975830 GNDGNYDIZCYTCU-UHFFFAOYSA-N 380.473 3.534 30 50 GHEA N#Cc1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CCCC2 689420 AKNJWENBBGECNR-INIZCTEOSA-N 383.498 3.940 30 50 GHEA COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)c1 849071 LDAGJFWSWBRPIC-KRWDZBQOSA-N 380.425 3.794 30 50 GHEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccccc1C 7720973 OULPHXRYGKFUJL-UHFFFAOYSA-N 377.444 3.947 30 50 GHEA C=C1CC[C@@H]2[C@]3(C)CO[P@](=O)(O)O[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O 35997011 AYPLIDKPCSUKFQ-CRBRZBHVSA-N 394.404 3.930 30 50 GHEA CCOc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 54061434 CDDOXDZCALGTNA-UHFFFAOYSA-N 388.471 3.934 30 50 GHEA COc1cc(NC=C2C(=O)CC(C)(C)CC2=O)c(OC)cc1Br 2561609 DVMGOOOZHXVBEP-UHFFFAOYSA-N 382.254 3.720 30 50 GHEA COc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)/C(=C/c1cccs1)C2=O 6858380 NJNYFCQPOHNQFG-GIXCSOPHSA-N 397.374 3.765 30 50 GHEA N#Cc1ccc(CN2CCC(NC[C@H]3CCO[C@@H]3c3ccccc3)CC2)cc1 328629525 OXESSNRBVXJGCK-ISKFKSNPSA-N 375.516 3.890 30 50 GHEA C=CCNc1ncnc2c(P(=O)(OCC)OCC)cn(-c3ccccc3)c12 820488708 OYJUWTCQACSIEZ-UHFFFAOYSA-N 386.392 3.910 30 50 GHEA Cc1cc(C)nc(/N=C(\N=C(/O)C(F)(F)F)N2CCc3ccccc3C2)n1 17246613 XKJCOYFWBGDGQG-UHFFFAOYSA-N 377.370 3.658 30 50 GHEA CCCc1ccc(S(=O)(=O)N/N=C(/c2ccccc2)c2cccnc2)cc1 20573003 HJYZGWICENJEME-LNVKXUELSA-N 379.485 3.765 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(F)F)cc1 19901561 AQJILXZVAAAFGC-QGZVFWFLSA-N 377.387 3.819 30 50 GHEA CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 5034536 PXGSJUCITVHURS-NRFANRHFSA-N 399.450 3.931 30 50 GHEA C=CCCC(=O)NC[C@@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1 12038252 AOSBPRJVFYFRFR-AWEZNQCLSA-N 389.908 3.905 30 50 GHEA C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21 12343765 YEWKQHQLRAGUFW-NXVVXOECSA-N 382.466 3.584 30 50 GHEA CC1=NOC(=O)/C1=C\c1ccc(OC(=O)c2ccccc2Br)cc1 252510083 ZBDAWCRCDPYSBO-GDNBJRDFSA-N 386.201 3.984 30 50 GHEA CN(C(=O)CC1=C(c2ccccc2)CCC1=O)[C@H]1CCN(Cc2ccccc2)C1 952983769 QQPVBUQATOVLGR-NRFANRHFSA-N 388.511 3.926 30 50 GHEA COc1cc(OC)c(OC)cc1/C=N/n1c(C2CCCCC2)n[nH]c1=S 1243867 DVMOYUYHECEBSS-YBFXNURJSA-N 376.482 3.896 30 50 GHEA C#CCCC1(CCC(=O)NC[C@@](O)(Cc2ccccc2)c2ccccc2)N=N1 2325892693 XCKTYDUVDJCMGC-QFIPXVFZSA-N 375.472 3.589 30 50 GHEA C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@H]3C(=O)O)c(C#N)c2C1 245231271 ALGGPDBMSJBQIC-IRUJWGPZSA-N 378.881 3.917 30 50 GHEA C=CCCC[C@@H](C)NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O 182496027 SXBQSQIUCCFOQB-CYBMUJFWSA-N 392.411 3.845 30 50 GHEA C=C(C)Cn1nc(C)c(CCC(=O)N(C)C[C@H]2CCCN3CCCC[C@H]23)c1C 299754375 FCSPNRIJBMXIIB-IFMALSPDSA-N 386.584 3.732 30 50 GHEA biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)o1 17748620 JLQSOVLQISUCOC-IBGZPJMESA-N 392.386 3.901 30 50 GHEA C#CCCC1(CCNC(=O)[C@@H]2CN(C(=O)OC(C)(C)C)Cc3ccccc32)N=N1 2325893607 JHXTUQONCRZTNJ-GOSISDBHSA-N 396.491 3.603 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccco1 1129808 AMKHSLABELVSIU-SPLOXXLWSA-N 381.403 3.953 30 50 GHEA N#Cc1ccccc1OCC(O)=Nc1ncccc1C(=O)c1ccc(F)cc1 328595057 JPYOUTRSGLLJTJ-UHFFFAOYSA-N 375.359 3.990 30 50 GHEA CC(C)(C)OC(=O)N1CCC(C#N)(NCc2ccc(Br)cc2)CC1 1384882044 LJIOPYIRIXFZLY-UHFFFAOYSA-N 394.313 3.832 30 50 GHEA C#CCCOc1ccc(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1 170616129 WJZYWRRWVJHBQP-UHFFFAOYSA-N 393.531 3.772 30 50 GHEA N/C(=N\OC(=O)c1cccc(Br)c1)c1ccc(Br)cc1 5112210 NPDUQDGSIXFSEF-UHFFFAOYSA-N 398.054 3.689 30 50 GHEA aggregator C#CCN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 12342684 KQTRUQBIVURBLY-OQLLNIDSSA-N 387.800 3.968 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccccc1 12654194 KOLZUBHIBNXVNT-UHFFFAOYSA-N 394.431 3.974 30 50 GHEA C[C@@H]1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@]1(C(=O)O)c1ccccc1 252678876 GZBLEGZPSIEDSO-CWTRNNRKSA-N 398.375 3.723 30 50 GHEA CCOc1ccccc1N/C(S)=N/NS(=O)(=O)c1c(C)cc(C)cc1C 8683734 WZIRFPCCPBFSFH-UHFFFAOYSA-N 393.534 3.602 30 50 GHEA O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4914774 HQEKYGZCMPZLOV-YOEHRIQHSA-N 380.375 3.738 30 50 GHEA CCOc1ccc([C@@H](C)NC(=O)N2CCc3c(CC#N)cccc3C2)cc1OC 888100013 TVUUWCISEBMDDT-MRXNPFEDSA-N 393.487 3.989 30 50 GHEA COc1ccccc1N1CCC[C@H](Nc2nc(C(F)(F)F)ccc2C#N)C1=O 170631096 RDMYDGKLMYOQEE-ZDUSSCGKSA-N 390.365 3.588 30 50 GHEA Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)O)cc1 13154506 BZUJMHCJEWXJLM-FBHDLOMBSA-N 379.376 3.542 30 50 GHEA CC(C)C#CC(=O)N1CC[C@@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952892137 CEDUGUUSWHFJIY-GOSISDBHSA-N 395.356 3.568 30 50 GHEA N#CC12C3C4C1C1C2C3C41C(=O)NC(CCc1ccccc1)CCc1ccccc1 2325798258 ZWOSRWOYGHWBIV-UHFFFAOYSA-N 394.518 3.998 30 50 GHEA CN(CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 23374855 NUEHCNBWGRBQTE-RUZDIDTESA-N 390.571 3.948 30 50 GHEA COc1cccc(CN2CCC[C@H](NCc3ccc(C#CC(C)(C)O)cc3)C2)c1 19640678 OHXZRUUMMFPBLR-QHCPKHFHSA-N 392.543 3.572 30 50 GHEA N#Cc1ccc(NC(=O)CCN2CCC(OC3CCCC3)CC2)cc1Cl 121125172 NFTCWHHCKOQYHE-UHFFFAOYSA-N 375.900 3.964 30 50 GHEA C=CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1 2998029 HRIFADFPVWIQPG-ATVHPVEESA-N 385.261 3.522 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccs1)c1ccc(F)cc1 5409215 TWPBIHBYUATHRE-RHSMWYFYSA-N 387.432 3.645 30 50 GHEA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1 4803803 YQQIPQMOQCTYDP-VIFPVBQESA-N 398.202 3.533 30 50 GHEA C=CCn1ncc(CN2CCc3[nH]nc(Cc4ccc(Cl)cc4)c3C2)c1C 23506078 NWFANTPPYAGEBT-UHFFFAOYSA-N 381.911 3.903 30 50 GHEA Cc1oc(N=C(O)CN2CCC[C@H]2c2nc3c(n2C)CCCC3)c(C#N)c1C 328636082 NWABAGAAHMMRQW-SFHVURJKSA-N 381.480 3.806 30 50 GHEA COc1cc(NC(=O)CC[C@H]2CCCN(c3cccc(C#N)n3)C2)cc(OC)c1 95510866 YHQWLWXJETZDRV-MRXNPFEDSA-N 394.475 3.606 30 50 GHEA N#Cc1ccccc1N1CCCN(C(=O)N[C@@H]2C[C@@H]2c2cccc(F)c2F)CC1 170644925 AWTCTZWAYJHANM-IEBWSBKVSA-N 396.441 3.614 30 50 GHEA COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O 1165794 UTKGPDBGJIOKOB-LGMDPLHJSA-N 380.469 3.906 30 50 GHEA C#CCCC1(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)N=N1 952880714 KXMKHCAIUHTARR-UHFFFAOYSA-N 378.398 3.710 30 50 GHEA C=CCOCCCC(=O)N[C@@H]1CCCCCN(C(=O)c2ccc(C)s2)C1 1775991830 NOMHIMVPHMPHTG-QGZVFWFLSA-N 378.538 3.540 30 50 GHEA COc1ccc(-c2nc(C#N)c(NC[C@H]3CCCN4CCCC[C@@H]34)o2)cc1OC 1857799469 DXSCBYFTHOQVAG-AEFFLSMTSA-N 396.491 3.907 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1c(C)[nH]c(C(C)=O)c1C 55271041 AIWSDTXEMDOHEF-UHFFFAOYSA-N 378.432 3.713 30 50 GHEA CC(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 1144591 SRCDJDRKFSDVNR-ZFJBLLOBSA-N 394.500 3.760 30 50 GHEA C#Cc1cccc(C(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)c1 15067520 KAKJMNLORVWYKP-UHFFFAOYSA-N 378.491 3.834 30 50 GHEA CCN1CCC[C@@H](CN(C)C(O)=Nc2cscc2C)[C@@H]1c1cnn(C)c1 328622813 IRFCEPWDKMZNIT-MAUKXSAKSA-N 375.542 3.741 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1 4312155 NTORBLXJHPKBAW-GOSISDBHSA-N 384.501 3.587 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(Cl)cc2)cc1 9088013 LQSZHALSVVBQAU-GOSISDBHSA-N 385.847 3.609 30 50 GHEA COc1c(Cl)cc(Cl)cc1/C=N/n1c(C)nnc1-n1nc(C)cc1C 1117846 SSJGXYPYGWBNKP-UFWORHAWSA-N 379.251 3.587 30 50 GHEA C#CCN(Cc1ccco1)Cc1nc(-c2cc(OC)c3c(c2)OCO3)oc1C 23339406 MTTHMBZUZNDPAK-UHFFFAOYSA-N 380.400 3.616 30 50 GHEA C/C(O)=N/C[C@H]1CCn2ncc(C(=O)N3CCCC4(CCCCC4)CC3)c2C1 330124332 BAWILNYLXDDQAW-SFHVURJKSA-N 386.540 3.999 30 50 GHEA COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2cccc3ccccc23)c1 17078450 DCXKXVVPZJNHQH-STZFKDTASA-N 384.457 3.560 30 50 GHEA N#Cc1nc(-c2ccco2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 1775976486 NHNDCEFDUHMZGP-KRWDZBQOSA-N 398.850 3.945 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccco1 1129815 AMKHSLABELVSIU-LHSJRXKWSA-N 381.403 3.953 30 50 GHEA Cc1nc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)c(Cl)cc1C#N 461779353 KPXFCIXUJNQFJW-UHFFFAOYSA-N 385.851 3.804 30 50 GHEA N#C[C@@H]1C[C@H](C(=O)c2ccc(Br)cc2)N2N=Cc3ccccc3[C@@H]12 43191215 VADNURDLRWQUJD-BMGDILEWSA-N 380.245 3.935 30 50 GHEA OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F 95676743 PGUFRYZQAPBGDW-UHFFFAOYSA-N 398.071 3.512 30 50 GHEA in-vitro COc1ccc(C[C@@H]2S/C(=N/N=C(\C)c3ccc(Cl)cc3)NC2=O)cc1 5214336 ZDVUJQLOGKMRJM-QQZPLFJDSA-N 387.892 3.903 30 50 GHEA C=C(C)COc1c(CN(C)Cc2nc(-c3ccncc3)no2)cccc1OC 55393665 LNQTVHMZRBHIHK-UHFFFAOYSA-N 380.448 3.727 30 50 GHEA Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccccc1OCC(=O)N(C)C 67741069 GIVRYFCPAJOZJZ-UHFFFAOYSA-N 386.455 3.645 30 50 GHEA N#Cc1cnc(C(=O)N2CCCN(c3ccccc3Cl)CC2)c(Cl)c1 425310023 NSFGXXJIKAAZSO-UHFFFAOYSA-N 375.259 3.613 30 50 GHEA O/C(=N/Cc1nnc2ccc(C(F)(F)F)cn12)N1CCCC12CCCCC2 328801284 ACBIRLLEXIOVQE-UHFFFAOYSA-N 381.402 3.961 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 2775674 GOGIAFWFHZQSDF-IBGZPJMESA-N 387.501 3.566 30 50 GHEA CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 1117424 SXKPHEKBJGALLS-HNNXBMFYSA-N 385.464 3.974 30 50 GHEA CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)cn1 169993424 MUWJHFINIWHUSM-UHFFFAOYSA-N 388.195 3.747 30 50 GHEA N#Cc1ccc(CN2CCC[C@@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)cc1 1857729373 YBCGBOAZVUSEED-XMMPIXPASA-N 397.482 3.596 30 50 GHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)cc1 2927338 JYPGJLSMGBCXNI-IBGZPJMESA-N 387.501 3.656 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccco1 8996600 BYPSQJYNMBUWPY-SFHVURJKSA-N 378.359 3.592 30 50 GHEA N#C[C@@](c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20405199 PSVUVGXPYNPSBD-QGZVFWFLSA-N 381.785 3.853 30 50 GHEA CC(C)(C)OC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)cc2C1 1875389915 NFFRPJWGIIKCKH-UHFFFAOYSA-N 393.720 3.932 30 50 GHEA N#C[C@]1(c2ccccn2)CCCN(C(=O)N[C@@H](CCc2ccccc2)C(F)F)C1 888100221 XIVADRGYKJUDGW-PGRDOPGGSA-N 398.457 3.915 30 50 GHEA FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@@H]1CO1 95681810 BUSYHRRDAMGPJN-SCSAIBSYSA-N 388.148 3.843 30 50 GHEA C=CCN(CC=C)Cc1ccccc1OC[C@@H](O)CN1CCc2ccccc2C1 12076063 GIZUKLYBCOOYTH-DEOSSOPVSA-N 392.543 3.659 30 50 GHEA C=C(C)CNC(=O)c1cc(C)ccc1OC1CCN(Cc2ccncc2)CC1 12318592 LIEOQYFSUMRPBT-UHFFFAOYSA-N 379.504 3.739 30 50 GHEA O=C1N/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1cc(Cl)ccc1Cl 4339366 WMBTXTNRHXFSIY-FULVDIRDSA-N 394.283 3.863 30 50 GHEA C#CCCC1(CCC(=O)N[C@@](CC)(C(=O)OC)c2ccc(Cl)cc2)N=N1 2325894657 GJQBNVVBZDVMRV-LJQANCHMSA-N 375.856 3.590 30 50 GHEA CC/C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S 100299570 FMJOCWUEOOUVPO-YQCVNYCESA-N 395.484 3.620 30 50 GHEA C#C[C@@](C)(CC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O 4727544 TUXYQTNYVMZZQA-QFIPXVFZSA-N 396.874 3.542 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)c1 4986782 GDEXAYIAYNXKPQ-CXAGYDPISA-N 395.430 3.847 30 50 GHEA 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(OCc2ccccc2)cc1 239331355 KNCBQTFWQZHXCK-PPMYUTJDSA-N 398.462 3.653 30 50 GHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 17145529 GXBYQDIATZSRJE-GOSISDBHSA-N 399.830 3.783 30 50 GHEA COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)c1 849072 LDAGJFWSWBRPIC-QGZVFWFLSA-N 380.425 3.794 30 50 GHEA COc1cc(C#N)cc(I)c1OCc1cccc(F)c1 4827446 IBZRHKKQDYRDKV-UHFFFAOYSA-N 383.160 3.890 30 50 GHEA COc1ccccc1[C@@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CCC2 6294132 ZJRJUQXBSFSDFV-OAQYLSRUSA-N 389.455 3.697 30 50 GHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)cc1)[C@@H]1C[C@@H]31 245310763 KNCBQTFWQZHXCK-CSOSSZKNSA-N 398.462 3.653 30 50 GHEA C=CCOc1cc(Cl)c(CN2CCCC[C@@H]2CCNC(C)=O)cc1OC 952961227 AJCQWOKSDJPVBV-QGZVFWFLSA-N 380.916 3.794 30 50 GHEA Oc1ccc2ccccc2c1/C=N/n1c(S)nnc1COc1ccccc1 5650086 GNILVABMYIDJHP-CIAFOILYSA-N 376.441 3.887 30 50 GHEA CC1(C)OB([C@@]23CCN(C(=O)Cc4c[nH]c5cc(F)ccc45)C[C@@H]2C3)OC1(C)C 1875368603 DHRUYBDXRSYOCM-OYHNWAKOSA-N 398.287 3.934 30 50 GHEA C=CC[C@H](Cc1ccccc1)NC(=O)C(=O)Nc1cnc2c(F)cccc2c1 1875300326 YJMWVPQFJGKIRB-QGZVFWFLSA-N 377.419 3.616 30 50 GHEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1 20027242 XETMVYYHGYGKML-OAQYLSRUSA-N 377.419 3.827 30 50 GHEA O/C(=N/[C@@H]1CCc2c(O)cccc21)N1CCC[C@H]1c1n[nH]c(-c2ccccc2)n1 329353492 VAGGLOAFRBLENU-MSOLQXFVSA-N 389.459 3.916 30 50 GHEA CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 100431383 AJWMGZLTAAAEMT-HXUWFJFHSA-N 393.439 3.713 30 50 GHEA CC1(C)OB(c2cn(COCC[Si](C)(C)C)c3ncc(C#N)cc23)OC1(C)C 223567087 STDWRIGLQPGUTP-UHFFFAOYSA-N 399.376 3.519 30 50 GHEA in-vitro CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 2816255 DCWZAHRIRGCFSS-HXUWFJFHSA-N 387.451 3.762 30 50 GHEA C#CCCC1(CCC(=O)N2CCC(c3ccccc3)(N3CCCC3)CC2)N=N1 2325886607 CGRVFOVVYIBSFR-UHFFFAOYSA-N 378.520 3.956 30 50 GHEA N#C[C@@]1([C@@H]2CC(=O)N(c3ccccc3)C2=O)CCCc2cc3c(nc21)CCCC3 170626079 UXOMHVGNHSCZDJ-NTKDMRAZSA-N 385.467 3.638 30 50 GHEA N#Cc1ccc(N2CCC(C(=O)NC3(c4ccc(F)c(Cl)c4)CC3)CC2)nc1 1875308112 ZECSDSYFPHZCCH-UHFFFAOYSA-N 398.869 3.768 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 6813031 RSFZDEFNCMNIFX-HXUWFJFHSA-N 396.462 3.664 30 50 GHEA C=CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1 4725668 RWSLNPYHDIRMFN-RGEXLXHISA-N 380.469 3.912 30 50 GHEA C=CCn1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)c2ccccc21 4845740 IMGUAYOUPCINDP-VVBXCHJUSA-N 384.457 3.815 30 50 GHEA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)o1 9311327 KWSBMYAQGDRXQJ-GRSHGNNSSA-N 383.320 3.613 30 50 GHEA CN(C)CC1(/N=C(/O)[C@H]2CCCN(c3ncccc3C(F)(F)F)C2)CCC1 328591465 CRKXCNODENBUFQ-AWEZNQCLSA-N 384.446 3.758 30 50 GHEA CNC(=O)O[C@@H]1C=CC(=O)[C@](C)(C2c3ccccc3CCc3ccccc32)O1 71769420 KMYOAEZBRNOQEI-NZQKXSOJSA-N 377.440 3.513 30 50 GHEA CNC(=O)c1ccc([C@@H]2CCCCN2C/C(O)=N/[C@H](C)c2cccs2)n1C 328640715 QCBIOVISYCKKIT-ZBFHGGJFSA-N 388.537 3.691 30 50 GHEA N#Cc1ccnc(N2CCC3(CC2)C[C@H](c2ccccc2)C(=O)N(C2CC2)C3)c1 95387233 WSGQQSMQSYXIQV-OAQYLSRUSA-N 386.499 3.718 30 50 GHEA CCOc1ccc(NC(=O)N2CCC[C@@H](OCc3cccnc3)C2)cc1C#N 96133030 IMKMKHPLLDKNAP-LJQANCHMSA-N 380.448 3.565 30 50 GHEA Cc1c(C#N)c(N2CC[C@H](NC(=O)OCc3ccccc3)C2)nc2ccccc12 1857680746 UEIPLCYWNNFSFD-SFHVURJKSA-N 386.455 3.920 30 50 GHEA Cc1cc(C(C)(C)C)cc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1C 2841825 DHGJDLWUVHSXPI-UHFFFAOYSA-N 387.457 3.517 30 50 GHEA C=CCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O 808321 CURQLHBBVSZPRJ-UHFFFAOYSA-N 391.496 3.654 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)C1(c2ccc(OC)cc2)CC1 55255304 UVIIRDQGLCFREC-UHFFFAOYSA-N 389.455 3.992 30 50 GHEA CC1(C)Cc2nc(C(C)(C)C)ncc2[C@@H](NCc2cc(C#CCO)cs2)C1 55035922 WBLDFRMIAHBCCA-SFHVURJKSA-N 383.561 3.983 30 50 GHEA COc1ccc(/C(C)=N/N2CCN(Cc3ccccc3Cl)CC2)cc1OC 33336123 YQBCQHHWQQFJBZ-XQNSMLJCSA-N 387.911 3.899 30 50 GHEA C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)N(C)C)nn2CC2CCCCC2)C1 14540668 MZGWKDQGMDLVNJ-LJQANCHMSA-N 384.568 3.697 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1 628576 HZHIEBKMBNOTCC-IBGZPJMESA-N 385.460 3.568 30 50 GHEA biogenic O[C@](C#CCN1CCOCC1)(c1ccc(Cl)cc1)c1cccc(Cl)c1 20232769 TWKJWGPTQKBEGM-HXUWFJFHSA-N 376.283 3.565 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1 17950917 RHNSHADGDWWNCT-SFHVURJKSA-N 385.847 3.873 30 50 GHEA Cc1cc(=O)oc2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)ccc12 646742 BTOUYIPZPBXHIZ-UHFFFAOYSA-N 380.425 3.541 30 50 GHEA CS(=O)(=O)OC[C@@H]1C[N@]1C(c1ccccc1)(c1ccccc1)c1ccccc1 1857775931 JBKFOXMTDCBVBA-UPVQGACJSA-N 393.508 3.639 30 50 GHEA OCC#Cc1csc(CN[C@@H]2CCCc3nc(-c4ccccc4)ncc32)c1 55167422 NLTDPOXSMHSVKK-HXUWFJFHSA-N 375.497 3.716 30 50 GHEA CC1(C)[C@@H]2C[C@@H]1CC=C2[C@@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 230028527 QKOHRCZMOIYJBF-YXGODQNESA-N 376.460 3.815 30 50 GHEA biogenic Cc1ccccc1C(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 2519938 NUKDUCQQHRJSCY-PXLXIMEGSA-N 394.452 3.527 30 50 GHEA N#Cc1c(SCC(N)=O)nc2c(c1-c1ccco1)CC/C2=C\c1ccco1 3878653 CXQILGBWABULGM-FMIVXFBMSA-N 377.425 3.870 30 50 GHEA COc1ccc(/C=C/C(=O)c2ccnn2C)cc1Cn1nc(C)c(Cl)c1C 6526443 WQEYQAOSGNURTB-FNORWQNLSA-N 384.867 3.840 30 50 GHEA Cc1nn(C(=O)OC(C)(C)C)c2cc(F)c(B3OC(C)(C)C(C)(C)O3)cc12 169992466 NDPGUOHOTNZQAM-UHFFFAOYSA-N 376.237 3.566 30 50 GHEA CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/c3ccccc3)S2)cc1 5694944 CDXNTSWLRYRRJL-KRWDZBQOSA-N 383.473 3.723 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2F)C2=C(CCCC2=O)N1 19761568 YLJRBQBIFBEZFN-VLIAUNLRSA-N 385.435 3.516 30 50 GHEA N#Cc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 4737629 BARPYHZJXWGZHI-LFVJCYFKSA-N 398.474 3.923 30 50 GHEA Cc1cc(N2CCC(/N=C(/O)N3CCC(c4ccc(F)cc4C)CC3)CC2)n[nH]1 330199745 VVCWNJIHBDSYJE-UHFFFAOYSA-N 399.514 3.928 30 50 GHEA O=C1CCCC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 5104842 SSJRBQPNYMQLJB-HXUWFJFHSA-N 379.372 3.909 30 50 GHEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1 5578623 JPEDRPITXUZAQU-KRWDZBQOSA-N 392.436 3.935 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 6813178 PUNTZEPLPRIWAN-GOSISDBHSA-N 385.847 3.873 30 50 GHEA Cc1nn(C)c(C)c1CN(C(=O)CC1=C(c2ccccc2)CCC1=O)C1CC1 1506416708 YCRGWJFMSKJXEG-UHFFFAOYSA-N 377.488 3.735 30 50 GHEA O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1 12957756 KWEBIGGBKUVPKA-ZDLGFXPLSA-N 392.209 3.889 30 50 GHEA CC1(C)OB(c2ccc3c(c2)CCN(C(=O)OCc2ccccc2)C3)OC1(C)C 203939398 UTVQLPVFCCVZTJ-UHFFFAOYSA-N 393.292 3.681 30 50 GHEA C[C@@](N)(C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1)c1ccccc1 2325879831 JDTNBRUMIGLFDG-QHCPKHFHSA-N 384.439 3.623 30 50 GHEA OC(=Nc1cnc2c(c1)CCCC2)N1CCCC[C@@H]1c1nnc([C@H]2CCCO2)o1 329587943 XOJBXTWESMBQQX-QZTJIDSGSA-N 397.479 3.968 30 50 GHEA Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)c1 2282410 XTLNLVPHCZXVRM-QMFLXTPQSA-N 393.512 3.762 30 50 GHEA C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1Br 4656262 OTVRNAGPSNGIII-GHRIWEEISA-N 386.245 3.949 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 19808873 JQUCROMRFPUCPX-HXUWFJFHSA-N 396.462 3.746 30 50 GHEA COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1COc1ccc(C#N)cc1 2791431 RXQJRRMEXFQPDX-SRZZPIQSSA-N 379.445 3.591 30 50 GHEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 4502165 MUFQBISYZZOICJ-QGZVFWFLSA-N 377.440 3.885 30 50 GHEA N#Cc1ccc(C(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccc(F)cc3)C2)cn1 77340635 UWNWABSIPJDBQM-MRXNPFEDSA-N 375.407 3.502 30 50 GHEA N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245311992 RLWFGRFNTJCAKV-HCXYKTFWSA-N 393.805 3.518 30 50 GHEA C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N/N=C/c1ccc(N(C)C)cc1 5737687 ABUPVSYYNNGBPA-PBIWOFMWSA-N 392.528 3.815 30 50 GHEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/C[C@@H](C)Sc2ccccc2)cn1 328627354 MRXVLARTAMSXIP-AYOQOUSVSA-N 389.521 3.744 30 50 GHEA CC(C)(O)C#Cc1cccc(C(=O)N2CCCC[C@@H]2CCc2ccccn2)c1 952975289 SUBWOGUDMHGNOY-JOCHJYFZSA-N 376.500 3.832 30 50 GHEA NC(=S)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12 2532051 OSRMQWFBYRLZLN-SSDVNMTOSA-N 383.860 3.880 30 50 GHEA C=CCn1ncc(CN2CCC3(CCc4c(O)nc(C(C)(C)C)nc43)CC2)c1C 2100554697 AHQOXCAKNDDJEF-UHFFFAOYSA-N 395.551 3.651 30 50 GHEA COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(N3CC[C@@H](c4nc(C)no4)C3)o2)cc1 1857798902 FVTODXYNMZLGPN-PVAVHDDUSA-N 391.431 3.511 30 50 GHEA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 118913090 UCLVTARKINLGLA-JZYPGELDSA-N 388.504 3.992 30 50 GHEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 4914050 DJGRBQQGWRFCMK-CABCVRRESA-N 381.453 3.539 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1)c1ccc(F)cc1 5448749 PMHTVKYQOGZQCC-FQEVSTJZSA-N 388.398 3.999 30 50 GHEA COc1ccc(N[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1 12449521 PQESDQHHXWJEPL-JOCHJYFZSA-N 378.516 3.894 30 50 GHEA N#C[C@H](NC(=O)CC1(N2CCOCC2)CCCC1)c1cccc(Cl)c1Cl 172797480 YMPCHUJOIQWPCL-INIZCTEOSA-N 396.318 3.709 30 50 GHEA Oc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)c(O)c1 238997248 ACKDJCSJMWXJBQ-UHFFFAOYSA-N 381.244 3.834 30 50 GHEA CC1(C(=O)N2CC(C(C)(F)F)C2)CCN(c2ccc(Cl)cc2C#N)CC1 1875295024 BRKCTOJAKSAOFN-UHFFFAOYSA-N 381.854 3.932 30 50 GHEA C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1cccc(Br)c1 4802311 ALNGYGNVWOCASF-SFQUDFHCSA-N 386.245 3.949 30 50 GHEA Cc1cnc(-c2ccccc2NC(=O)[C@@H]2CCN(c3ccc(C#N)cc3F)C2)[nH]1 367346676 LGWZZNBTGXQLLQ-MRXNPFEDSA-N 389.434 3.861 30 50 GHEA O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccccc2)CC1 5741061 BNZHYSYAGZQUNT-UHFFFAOYSA-N 388.511 3.696 30 50 GHEA C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1cccnc1 7171994 IISRZFPAHKIHEX-CQSZACIVSA-N 395.488 3.654 30 50 GHEA COc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)/C(=C/c1cccs1)C2=O 6858377 NJNYFCQPOHNQFG-NYXMJBRJSA-N 397.374 3.765 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)o1 17888856 XSRKCTJRXUFBJY-IBGZPJMESA-N 392.386 3.901 30 50 GHEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccn2)CC1 6870858 KWNXSLZVKHIZMK-UHFFFAOYSA-N 396.498 3.952 30 50 GHEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\NCCc2ccccc2)C1=O 100209341 IXYMADGFSMLOSJ-SDXDJHTJSA-N 394.496 3.863 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1 13130687 HKGHWOLADRHPHJ-MRXNPFEDSA-N 386.245 3.966 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)C 13144792 QLAQTVOGKKYMAM-FVUPAENESA-N 380.901 3.597 30 50 GHEA O=[N+]([O-])c1cccc(S(=O)(=O)/N=C(\Nc2ccccc2)c2ccccc2)c1 15777258 ZKUMJBNXWOOURZ-UHFFFAOYSA-N 381.413 3.842 30 50 GHEA COc1cccc(-c2ccc(C#N)c(SCC(=O)NCc3ccco3)n2)c1 803964 GTZCJWFZGNRHKO-UHFFFAOYSA-N 379.441 3.630 30 50 GHEA Cc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1 911425 SVVNUCITHPDVCV-UHFFFAOYSA-N 380.922 3.931 30 50 GHEA N#C[C@H](NC(=O)c1ccn(-c2cccc(F)c2)n1)c1cccc(Br)c1 127645412 IPYSFCNAXUPWOM-KRWDZBQOSA-N 399.223 3.769 30 50 GHEA C=CCN(CC=C)Cc1ccccc1OC[C@H](O)CN1CCc2ccccc2C1 12076061 GIZUKLYBCOOYTH-XMMPIXPASA-N 392.543 3.659 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1)c1ccco1 795012 XGPXKLAAAKMNHM-RHSMWYFYSA-N 387.819 3.690 30 50 GHEA CC/C(=N\OC/C=C/Cl)C1=C(O)C[C@H](C[C@H](C)S(=O)(=O)CC)CC1=O 96191681 GLOKEOJMCXNRJB-NPHSWEOYSA-N 391.917 3.526 30 50 GHEA in-vitro Cc1ccc(CN2CCN(/N=C/c3ccc(Br)s3)CC2)cc1 19791176 XOMLMJAWGVMUAW-XDHOZWIPSA-N 378.339 3.971 30 50 GHEA CC(C)N(C)C(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1 888093143 DEMLDOIITKWFKP-UHFFFAOYSA-N 375.270 3.707 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 1122547 GBEULWOVSPVKMA-KRWDZBQOSA-N 394.339 3.559 30 50 GHEA C/C(=N\N=c1\[nH]c(-c2ccc(Cl)cc2)cs1)c1c(O)cc(O)cc1O 43761277 DMXPWALUTRHWNF-AWQFTUOYSA-N 375.837 3.838 30 50 GHEA Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nncs2)cc1 5818326 JOWHSPFMOAYWFP-INIZCTEOSA-N 377.425 3.629 30 50 GHEA COc1cccc(CN2CCC[C@@H](NCc3ccc(C#CC(C)(C)O)s3)C2)c1 20601324 UNFINOWIPMWERF-LJQANCHMSA-N 398.572 3.633 30 50 GHEA C[C@H]1CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C[C@@H](C)O1 16319527 YHRSDVQAPUNFPY-TXEJJXNPSA-N 392.253 3.501 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)o1 2775209 LYQHEWQPCITPMR-HXUWFJFHSA-N 387.476 3.772 30 50 GHEA CC1(C)Cc2nc(C(C)(C)C)ncc2[C@H](NCc2cc(C#CCO)cs2)C1 55035920 WBLDFRMIAHBCCA-GOSISDBHSA-N 383.561 3.983 30 50 GHEA O[C@@]1(C(F)F)CC(C(F)F)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 6829200 VDDBCLBIDDRPLF-CYBMUJFWSA-N 398.238 3.540 30 50 GHEA Cc1cccc(Cn2cnc(/N=C(\O)COc3ccc([N+](=O)[O-])c(C)c3)n2)c1 1056232 ZTZRFCULVCJBPK-UHFFFAOYSA-N 381.392 3.518 30 50 GHEA Cc1ccccc1C[C@H]1S/C(=N/N=C/c2ccc(OC(C)C)cc2)NC1=O 4725301 VSDOWEZTCKXUKJ-PPRFWAEMSA-N 381.501 3.946 30 50 GHEA C#CCCC1(CCC(=O)N2C[C@]34CCC[C@@]3(CN(Cc3ccccc3)C4)C2)N=N1 2325887013 QJCHDGAJAATYTQ-DHIUTWEWSA-N 390.531 3.857 30 50 GHEA COc1cc(Cl)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC 1127022 PKMQOLYFOZLFNR-IBGZPJMESA-N 386.835 3.711 30 50 GHEA C=CCn1c(SCC(=C)C)nc2ccc(I)cc2c1=O 2220241 ZKJVSRHZANTEKN-UHFFFAOYSA-N 398.269 3.855 30 50 GHEA O=C(Nc1ccccc1O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 110347644 BZGKRAPRXYPKNS-LLVKDONJSA-N 383.166 3.525 30 50 GHEA CCOC(=O)c1c(C)nc2n(/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3n12 1220101 NFAYEPXYPDIQQD-CIAFOILYSA-N 391.387 3.565 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N(C)Cc1ccccc1)C2 14537771 KJDCABNRKUFSOH-HXUWFJFHSA-N 392.547 3.685 30 50 GHEA C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNC[C@H]1CCCO1 14881265 INCAPCTZVVGDOF-MRXNPFEDSA-N 392.883 3.652 30 50 GHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC 4913916 JKWAXWZCSSPBMH-ZIAGYGMSSA-N 383.469 3.770 30 50 GHEA Cc1c(C#N)c(N2CCC3(CC2)Nc2ccccc2NC3=O)nc2ccccc12 1857670124 VBWPPCVFRSGCMO-UHFFFAOYSA-N 383.455 3.818 30 50 GHEA CC[C@@H]1c2cccn2CCN1C(=O)C1CCN(c2c(F)cc(C#N)cc2F)CC1 886033080 BAFMBMILAILWMN-LJQANCHMSA-N 398.457 3.848 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1 4915535 AMZGYIQPXZLPMT-RDTXWAMCSA-N 395.430 3.847 30 50 GHEA C=CCCC(=O)NCc1nnc(SCc2ccccc2F)n1CC(C)C 14995645 GZMUDUSNKAYDIT-UHFFFAOYSA-N 376.501 3.948 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)C)cc1 17180771 WLTHUQMGCJTGJV-IBGZPJMESA-N 383.444 3.936 30 50 GHEA Cc1ccc(S(=O)(=O)OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1 2563762 HHUVXSXDFBEVET-UHFFFAOYSA-N 383.510 3.738 30 50 GHEA in-vitro CCc1nc(N=C(O)[C@H]2CCO[C@@H]2c2c(C)nn(-c3ccccc3)c2C)n[nH]1 328606075 QIJCOHOYLPYKMH-YJBOKZPZSA-N 380.452 3.535 30 50 GHEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 1076809 FNNDYLJDBBDCNQ-KRWDZBQOSA-N 392.274 3.504 30 50 GHEA N#CCn1c(C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc2ccccc21 1875276950 PSZLICFPUPTLAY-UHFFFAOYSA-N 384.439 3.643 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@]3(CCCN(Cc4ccccc4)C3)C2)N=N1 2325892522 QEQYVXDJGFWGAZ-QFIPXVFZSA-N 378.520 3.857 30 50 GHEA C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1ccc(Br)cc1 2757783 WEWXWMISRGCGEN-OAHLLOKOSA-N 379.254 3.539 30 50 GHEA C#Cc1ccc(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)cc1 20149544 ISYKSCQOUQWPRP-QFIPXVFZSA-N 377.507 3.594 30 50 GHEA COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC 4520720 IAAJBLWBKUZNRT-TZMCWYRMSA-N 383.469 3.770 30 50 GHEA C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)O)cc1 13154894 IVHPZYYOEFYKPQ-VEGAHXMMSA-N 396.468 3.754 30 50 GHEA Cc1cc(CN(C)C(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)no1 367654766 CWMGXLVXZZGGBL-UHFFFAOYSA-N 386.883 3.773 30 50 GHEA C=CCOc1cccc(C(=O)N2CCC[C@@H](C(=O)c3ccccc3OC)C2)c1 11999800 PLZWWKMTTAHABA-GOSISDBHSA-N 379.456 3.995 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 19811013 GBTNKDATEZWSON-XOBRGWDASA-N 395.480 3.988 30 50 GHEA COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c1 4906569 FGDSIKNQHHPPNV-HXUWFJFHSA-N 386.407 3.873 30 50 GHEA Cc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C 2735401 IBJCDXKRRNMNMA-BWYWKRLTSA-N 396.491 3.945 30 50 GHEA CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccncc1 5858727 GPJNZXGAGSIFJN-MRXNPFEDSA-N 396.516 3.868 30 50 GHEA CC1(C)OB([C@@H]2CCN(C(=O)Cc3ccc(OC(F)F)cc3)C2)OC1(C)C 1776007459 DSUQFVQTACTASM-CQSZACIVSA-N 381.228 3.525 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Cl)c1)c1ccco1 798981 DWJSXKMCACRZHE-PBHICJAKSA-N 387.819 3.690 30 50 GHEA CCc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 4906678 NZRPOKBPRTWDSW-AVRDEDQJSA-N 395.499 3.939 30 50 GHEA biogenic N#Cc1ccc(N2CCC3(CC2)OCCc2cc(-c4cncnc4)sc23)nc1 1857716674 DIDGSCVFYNFZNC-UHFFFAOYSA-N 389.484 3.540 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 9007479 ZMRRRNBLMWKKNG-HNNXBMFYSA-N 396.226 3.811 30 50 GHEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(c2ncc(F)cn2)C1 328608545 ZMJWASVINRUHRO-OAHLLOKOSA-N 394.454 3.510 30 50 GHEA N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@H](c2ncc3n2CCCC3)C1 374548879 IXQLVIIASOGMFT-AWEZNQCLSA-N 375.398 3.889 30 50 GHEA N#Cc1cc(NC(=O)[C@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1F 216775639 HBUQWFPFUPQYEM-CYBMUJFWSA-N 392.217 3.996 30 50 GHEA C#CCNC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 302895307 JRFAWUZOUHYSAD-UHFFFAOYSA-N 378.863 3.967 30 50 GHEA C#CCCC1(CCC(=O)NCCCCc2nc(-c3cccnc3)cs2)N=N1 2325892255 GFRZTQWRELOJNF-UHFFFAOYSA-N 381.505 4.000 30 50 GHEA C=CCN(C(=O)c1oc2c(Cl)cc(C)cc2c1C)[C@@H]1CCS(=O)(=O)C1 11933768 FKZQJPNVSWBUCP-CYBMUJFWSA-N 381.881 3.518 30 50 GHEA O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4914782 GFINPXOJNAXWKI-PBHICJAKSA-N 380.375 3.738 30 50 GHEA C#CCN(Cc1ccco1)C(=O)c1cc([C@@H](C)Cc2ccc3c(c2)OCO3)no1 299780725 CKNVATDGAYHYSX-HNNXBMFYSA-N 392.411 3.618 30 50 GHEA CCOc1ccc(/C=N/n2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1OC 1300087 DZQDYRQZKWTMIO-UDWIEESQSA-N 384.461 3.906 30 50 GHEA CC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1 5447092 NBQRUPGHPHWDKT-STCDJXRXSA-N 379.420 3.872 30 50 GHEA O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2COc2ccccc2)ccc1Cl 6061720 PPBZMOJWGRSPHC-GIJQJNRQSA-N 389.824 3.590 30 50 GHEA Cn1c([C@H]2CCCN2CC(O)=Nc2nc3c(s2)CCC3)nc2c1CCCC2 328925436 DWFBRKVWHZDZCN-MRXNPFEDSA-N 385.537 3.669 30 50 GHEA N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@@H](c2ncc3n2CCCC3)C1 374548880 IXQLVIIASOGMFT-CQSZACIVSA-N 375.398 3.889 30 50 GHEA CC(=O)OC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]12 257347532 KLEGWZSOQSZBCO-LDENHOCBSA-N 388.504 3.993 30 50 GHEA CCCO[C@H]1C[C@@H](C(=O)N2C[C@H]3CCC[C@H]3C2)CC[C@@H]1Nc1ncccc1C#N 2356149740 ADGJBDNUYJCRKC-RQUKQETFSA-N 396.535 3.588 30 50 GHEA C=CCN(Cc1cccc(OC)c1)C(=O)c1c[nH]nc1-c1cccc(OC)c1 55060827 LPZGEPIIEUHCRV-UHFFFAOYSA-N 377.444 3.922 30 50 GHEA CC1(C)CN(c2nc3c(c(C#N)c2C#N)CCCCCC3)C[C@@]2(CCCOC2)O1 330069635 HKCMIJRZSDTXPY-HSZRJFAPSA-N 394.519 3.648 30 50 GHEA CCOc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1OC 19835470 RSZPFTAMPUGDBN-HZHRSRAPSA-N 387.911 3.899 30 50 GHEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(N(CCC#N)CCC#N)cc1 4728921 JRRHRYYLUVWTAJ-GOSISDBHSA-N 390.487 3.567 30 50 GHEA C#CCCC1(CCC(=O)N2CCO[C@H](c3ccccc3C(F)(F)F)C2)N=N1 952880249 JNMKYTALQKMGPY-INIZCTEOSA-N 379.382 3.961 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccccc1OC 7720495 XOJBLGVGMANMQQ-UHFFFAOYSA-N 379.416 3.582 30 50 GHEA C=CCc1c(C)nc2cc(-c3ccc(I)cc3)nn2c1O 100598768 TUMPDTMHEYNPSQ-UHFFFAOYSA-N 391.212 3.743 30 50 GHEA C=CCn1nc(C)c(CN2CC[C@]3(OC)CC[C@H](Oc4ccccn4)C[C@H]23)c1C 426727402 JAGKVXQZZRCZMD-IEIRFRATSA-N 396.535 3.672 30 50 GHEA C=CCOc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 32573578 BUPPVFISBTYARZ-ODLFYWEKSA-N 385.272 3.871 30 50 GHEA COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC(C)=O 1775938106 FZCUXZDMXHSDOY-SOFGYWHQSA-N 386.400 3.542 30 50 GHEA C=CCCC(=O)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55168746 CNTHPZOHHIULIA-LJQANCHMSA-N 395.469 3.785 30 50 GHEA CC(C)/N=C(/O)c1cnn2c1C[C@@H](CNCc1cccc(C(F)(F)F)c1)CC2 328607180 VDPRAIWQJJLNGD-HNNXBMFYSA-N 394.441 3.967 30 50 GHEA C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2/C(O)=N/Cc2ccc(CN3CCCC3)cc2)C1 329478362 OQCNZKIOLOWCEZ-MSYGRNIXSA-N 399.579 3.958 30 50 GHEA O=C[C@@H]1C[C@H]2[C@H]3[C@@]4(Cl)[C@@]5(Cl)[C@H]2[C@@H]1[C@@](Cl)(C5(Cl)Cl)[C@@]34Cl 256498966 HCTWZIFNBBCVGM-YSRHJIBGSA-N 380.913 3.809 30 50 GHEA CCC[C@@]1(CO)CN(CCC(C#N)(c2ccccc2)c2ccccc2)CC[C@H]1O 1875240556 BIDRHMZUWXWGKM-RPWUZVMVSA-N 392.543 3.732 30 50 GHEA Cc1cccc(NC(=O)c2ccc(CN3[C@H]4CC[C@@H]3C[C@H](O)C4)cc2)c1C#N 102666838 VBIOCCXAIWMUNG-PMOLBWCYSA-N 375.472 3.607 30 50 GHEA O=S(=O)(N/N=C/c1ccccc1OCc1ccc(F)cc1)c1ccccc1 5774729 FHJTXMYKIGFDKZ-HYARGMPZSA-N 384.432 3.717 30 50 GHEA C=C(C)CN(C)Cc1ccc(OC)c(OC[C@@H](O)CN(C)Cc2ccccc2)c1 12716256 IMABOIFELHXIBJ-QFIPXVFZSA-N 398.547 3.575 30 50 GHEA Cc1cc(C)c2ccc(C(=O)N3CC(=O)N(c4ccccc4C#N)C[C@@H]3C)cc2n1 82146725 ULNWYKSVKNIHHI-KRWDZBQOSA-N 398.466 3.601 30 50 GHEA N#Cc1ccc(C[C@H](C#N)C(=O)NCC[C@@H](c2ccccc2)N2CCCC2)cc1 1875300372 AUSVUDFGZCUZCB-PKTZIBPZSA-N 386.499 3.584 30 50 GHEA C#CCOc1ccc(C(=O)N(CC)Cc2nc(-c3cccc(C)c3)no2)cc1 8570536 SAFOMUQWHNBREK-UHFFFAOYSA-N 375.428 3.719 30 50 GHEA Cc1c(CC(=O)N2CCC(C#N)CC2)c2c(n1Cc1ccccc1)CCCC2=O 95496688 KEGKOPDANPOYHO-UHFFFAOYSA-N 389.499 3.669 30 50 GHEA COc1cc2c(cc1C)/C(=N\OC(=O)c1cc(OC)c(OC)c(OC)c1)CCC2 5059908 SNDJTVHJVZTWCA-QJOMJCCJSA-N 399.443 3.927 30 50 GHEA Cc1cccc(-n2ncc3c2CCC[C@H]3NC(=O)C2=CC(=O)CC(C)(C)O2)c1C 12050931 ASUISYYBZOLSAY-GOSISDBHSA-N 393.487 3.635 30 50 GHEA C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 4694810 BBODWEIEZUKHSY-LDADJPATSA-N 394.408 3.843 30 50 GHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1OC 4914979 WBCUNGNROQLXJZ-WBVHZDCISA-N 395.430 3.847 30 50 GHEA C=CCn1c(SCc2ccc(F)cc2C(=O)OC)nnc1-c1ccccn1 124850660 AQPKKFYHYBAGOR-UHFFFAOYSA-N 384.436 3.744 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(C)c(NC(=O)c3ccncc3)c2)N=N1 2325892335 JQNSUNZECCMNAX-UHFFFAOYSA-N 375.432 3.937 30 50 GHEA CCCCCCCCCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C 2288897 OIVKAWYENSMDFI-UHFFFAOYSA-N 389.544 3.554 30 50 GHEA CCCCCCCCCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 3065216 FYBKPBTULOVXTB-UHFFFAOYSA-N 380.558 3.922 30 50 GHEA Cc1c(C(=O)OC(C)C)sc(NC(=O)[C@H](C)n2ncc(Cl)c2C)c1C#N 2782561 XMIZBDPOPCRMBK-NSHDSACASA-N 394.884 3.851 30 50 GHEA C=CCOc1ccc(CNc2cccc(CN3C(=O)CNC3=O)c2)cc1Cl 156440650 SFXXKWKTWUEQIP-UHFFFAOYSA-N 385.851 3.569 30 50 GHEA Cc1c(C2CCCC2)nc(N)c(C#N)c1-c1cnc(NC[C@@H]2CCCO2)nc1 71750661 FBBWARQTPBMVEV-INIZCTEOSA-N 378.480 3.549 30 50 GHEA C=CCSc1nc(O)c2c(n1)NC(=O)C[C@H]2c1ccccc1OC(F)(F)F 820497015 AFJOCFMWBAUPOK-JTQLQIEISA-N 397.378 3.833 30 50 GHEA Cc1cccc2nc([C@H]3CCCN3C(=O)c3ccc(C#CC(C)(C)O)o3)[nH]c12 952970296 SLNIFQFWDQVPCT-QGZVFWFLSA-N 377.444 3.564 30 50 GHEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC3(CC2)OCCc2ccsc23)c1 1704344148 PHWIGNOQLWRMNL-UHFFFAOYSA-N 395.524 3.575 30 50 GHEA COC1(C(F)(F)F)CCN(C(=O)N[C@@H]2CCCc3cc(C#N)ccc32)CC1 419614869 RKPLZMTYUIRBRE-MRXNPFEDSA-N 381.398 3.689 30 50 GHEA N#Cc1ccnc(N2CCC3(CC2)C[C@@H](c2ccccc2)C(=O)N(C2CC2)C3)c1 95387232 WSGQQSMQSYXIQV-NRFANRHFSA-N 386.499 3.718 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cccnc1 2207273 BBHZYJFERDXNIP-UHFFFAOYSA-N 379.489 3.819 30 50 GHEA Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H]2CCCC[C@]21c1ccccc1 162740020 DKGVHMTUMRTQKK-DVECYGJZSA-N 389.499 3.724 30 50 GHEA COc1cc(C(=O)O)ccc1N/N=C/c1cn(C)nc1-c1cc2ccccc2o1 170590907 MXPZGBIETQLLLD-SSDVNMTOSA-N 390.399 3.986 30 50 GHEA Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCCCC#N 4413127 YPNVICCBGKEIPD-UHFFFAOYSA-N 389.484 3.727 30 50 GHEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1 13569197 WXHXONKELNVFCV-LJQANCHMSA-N 382.460 3.543 30 50 GHEA CN(CCCN1CCCCCC1)C(=O)c1cccc(-c2ncccc2C#N)c1 426492814 NCMJYJBXYOTGQM-UHFFFAOYSA-N 376.504 3.958 30 50 GHEA N#Cc1nc(O)n(-c2ccccc2)c(=N)c1N=Cc1ccc(Cl)cc1Cl 253530005 ANMXEFOUEGTNPV-UHFFFAOYSA-N 384.226 3.986 30 50 GHEA Cc1ccc(C(=O)c2c(NC(=O)CSCC#N)sc3c2CCOC3)cc1 185640051 ZZXLBEGEGPHIPH-UHFFFAOYSA-N 386.498 3.556 30 50 GHEA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 12756245 LDIBIXDGOCQORN-AWEZNQCLSA-N 389.879 3.722 30 50 GHEA CCOc1ccc(S(=O)(=O)/N=C(\Nc2ccccn2)c2ccccc2)cc1 16319345 OXWXTKDHHTXCBP-UHFFFAOYSA-N 381.457 3.728 30 50 GHEA CC[S@](=O)(=NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(C)cc1 1875312973 LHGZLXVLKKZEDR-MUUNZHRXSA-N 396.516 3.552 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 2193605 AGYGSGDDSUUXGN-FQEVSTJZSA-N 399.487 3.871 30 50 GHEA CCOc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 5809112 YQLTUSUDXDPTMY-QGZVFWFLSA-N 383.473 3.642 30 50 GHEA Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1[N+](=O)[O-] 4833111 KFGODMANOMKHQZ-DLBZAZTESA-N 376.412 3.908 30 50 GHEA CC(C)(O)C#Cc1ccc(CN2CCN(c3nsc4ccccc34)CC2)s1 820608334 ZSAKQUFTDHDFQN-UHFFFAOYSA-N 397.569 3.802 30 50 GHEA CC1(C)OB([C@]23CCN(C(=O)Cc4c[nH]c5ccc(F)cc45)C[C@@H]2C3)OC1(C)C 1776003269 YVQCHGILCHTXTG-NYHFZMIOSA-N 398.287 3.934 30 50 GHEA COc1cc(C#N)ccc1OCc1nc(-c2ccc(Br)cc2)no1 817587 WMCWSZJOLQZUNP-UHFFFAOYSA-N 386.205 3.958 30 50 GHEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c4c(cccc24)CC3)c2ccccc21 1163024 OVYOEQGDPDYTNY-RUZDIDTESA-N 383.447 3.932 30 50 GHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OCC)c1 2796103 SXCONBZSNHAQKA-FQEVSTJZSA-N 385.460 3.712 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 2801313 MZSNPNZXLSFZHK-HXUWFJFHSA-N 399.487 3.576 30 50 GHEA COc1ccccc1N1CCC[C@@H](Nc2nc(C(F)(F)F)ccc2C#N)C1=O 170631098 RDMYDGKLMYOQEE-CYBMUJFWSA-N 390.365 3.588 30 50 GHEA Cc1cccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(C#CC(C)(C)O)o2)c1 1506398291 BBWNZNYVQAPPID-HXUWFJFHSA-N 381.472 3.532 30 50 GHEA C=CCc1cccc2cc(C(=O)Oc3ccc(C(C)=O)cc3OC)c(=O)oc12 1069056 BLFWEYWDLPSNTM-UHFFFAOYSA-N 378.380 3.952 30 50 GHEA biogenic C[C@@H]1CCC[C@@H](/N=C(/O)CN2CCN(C(=O)C[C@@H]3C[C@H]3c3ccccc3)CC2)C1 328879113 LGQUROKWWNXKEM-ZDFPQIBNSA-N 397.563 3.860 30 50 GHEA CO[C@@H]1CCCCC[C@H]1NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1 1776007494 GVRXTNXJHIVIGV-IAGOWNOFSA-N 380.338 3.602 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)Nc1ccccc1OC 4512788 NICHTMSPVVTKBE-UHFFFAOYSA-N 394.431 3.974 30 50 GHEA CCOc1cc(-c2cc(-c3ccc(O)c(OC)c3)nc(N)c2C#N)ccc1O 67982946 SPBLGZQPOFTEIG-UHFFFAOYSA-N 377.400 3.688 30 50 GHEA N#Cc1cc(Cl)ncc1N=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 328598509 MJJNDUZWOJJRJG-UHFFFAOYSA-N 393.834 3.679 30 50 GHEA CN1CCC[C@H](CN(CCc2ccccc2)Cc2ccc(C#CCCO)cc2)C1 11815679 DJDBCODKAZHSBU-SANMLTNESA-N 390.571 3.807 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@H](N3CCN(c4ccccc4C)CC3)C2)n1 72146852 LHESYJMORYNIRI-NRFANRHFSA-N 389.547 3.670 30 50 GHEA C#CCSc1nnc(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)s1 334163170 NEVCJGXRSPSXBC-UHFFFAOYSA-N 395.922 3.524 30 50 GHEA CCSC1(SCC)N=C(N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@@]12C#N 13154433 XJNIDPXCCOSCQA-NEWSRXKRSA-N 397.573 3.785 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@H]3[C@H](CCCN3Cc3ccccc3)C2)N=N1 2325892649 VNVJGTULHINPMH-RTWAWAEBSA-N 378.520 3.855 30 50 GHEA C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(O)cc3)N2C1=S 763025 IGGRWIKPTSTCDN-ICSRJNTNSA-N 389.480 3.503 30 50 GHEA biogenic N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2 846698 TYJVIFNJZCZVNL-UHFFFAOYSA-N 393.468 3.513 30 50 GHEA CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\NCCN/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C 100711725 CFLGVRNVAFUMLB-BAOPCEPYSA-N 384.564 3.984 30 50 GHEA N#Cc1cccnc1N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1 67673184 FOEUCVWCEDVGAZ-UHFFFAOYSA-N 375.394 3.794 30 50 GHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC 4987313 KEHSQXPVQWPXFL-DLBZAZTESA-N 377.440 3.708 30 50 GHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1OC 4915004 WBCUNGNROQLXJZ-DOTOQJQBSA-N 395.430 3.847 30 50 GHEA COC(=O)c1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1 6433031 ODSKJZQKKLRPNR-NYYWCZLTSA-N 392.192 3.974 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1F)c1ccccc1 18206630 JBEZLEYZBGDNBQ-KXBFYZLASA-N 381.403 3.583 30 50 GHEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(OC)c2)c1 5408630 LYDRUDVJDQLUGH-UDWIEESQSA-N 384.461 3.906 30 50 GHEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc(OC)c(OC)c1 4943521 HXSCBJILTHDPQX-UHFFFAOYSA-N 393.443 3.891 30 50 GHEA COc1ccc(CNc2c(B3OC(C)(C)C(C)(C)O3)cccc2[N+](=O)[O-])cc1 170003292 PDOCHUNTQBWHJH-UHFFFAOYSA-N 384.241 3.515 30 50 GHEA Oc1ccc(-c2cs/c(=N/CC(F)(F)F)n2/N=C/c2ccccc2)c(O)c1 170599907 YYOZUUKPTWMCJW-OBZNKGTJSA-N 393.390 3.973 30 50 GHEA C=CCN(CC=C)C(=O)[C@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1 15070803 FFYNQYIRXIDCCB-QFIPXVFZSA-N 381.564 3.564 30 50 GHEA COc1ccc(Cl)cc1C#CCN1CCc2cc(OC)c(OC)cc2CC1 2325704055 HQWWHQWORXVFDB-UHFFFAOYSA-N 385.891 3.818 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)N=N1 2325885232 WACUWFDOGJGNIP-UHFFFAOYSA-N 387.443 3.579 30 50 GHEA C[C@@H](Oc1cccc(Cl)c1)C(=O)O/N=C(\N)c1ccc(Br)cc1 4978617 IMEYZJZMKFFCGG-SNVBAGLBSA-N 397.656 3.734 30 50 GHEA CC1(C)Cc2c(sc(NC(=O)[C@H]3CC(Cl)=CC[C@@H]3C(=O)O)c2C#N)CO1 4181121 RNRTXPUGQROPJP-QWRGUYRKSA-N 394.880 3.643 30 50 GHEA C=CCc1ccccc1OC[C@@H](O)CN1CCN(c2cccc(Cl)c2)CC1 22298863 SKLXZNQQSWZDGZ-NRFANRHFSA-N 386.923 3.630 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 677293 MTJXLPQKIVWXLG-LJQANCHMSA-N 397.471 3.640 30 50 GHEA COC(=O)c1cccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1 4007965 JLCYINWSWOCCSC-UHFFFAOYSA-N 390.439 3.662 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1C 4513034 YPRRSUUSRXXIRO-UHFFFAOYSA-N 393.443 3.891 30 50 GHEA COc1ccc(OC)c(NC(=O)CCCC(=O)[C@H](C#N)c2ccccc2C)c1 6491572 VHZUUYUENRFLOW-GOSISDBHSA-N 380.444 3.998 30 50 GHEA COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 4914976 LXBUADYSFQVKQU-FUHWJXTLSA-N 393.414 3.617 30 50 GHEA C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21 975432 YNRSVCXXYDQWLD-ZCXUNETKSA-N 392.505 3.991 30 50 GHEA CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 13107497 NMQGNOXFVNBMQE-ODXCJYRJSA-N 385.460 3.710 30 50 GHEA CC#CC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2F)cc1 15064376 DTINPXIBVOVMEF-LJQANCHMSA-N 380.419 3.961 30 50 GHEA COc1cc(/C=C2\Oc3c(ccc(O)c3C)C2=O)cc(Br)c1O 299738318 UTWUBCWHYKXPBR-AUWJEWJLSA-N 377.190 3.794 30 50 GHEA CCc1ccc(/N=C2\N=C(O)C[C@@H](C(=O)Nc3ccc(Cl)c(F)c3)N2)cc1 1076800 KWLCMUQKHUGHQU-INIZCTEOSA-N 388.830 3.986 30 50 GHEA C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C(=C)C 2555320 JTNUTCQSBBMBTF-UHFFFAOYSA-N 398.246 3.766 30 50 GHEA in-vitro Cn1cc(C[C@H](CO)C/N=C(/O)C2(c3ccc(Cl)c(Cl)c3)CCC2)cn1 328589997 UBOHWFKTDJZRJP-AWEZNQCLSA-N 396.318 3.956 30 50 GHEA COc1cc(OC)c(OC)cc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1 1211427 LGNSNTFKQUBFOR-HYARGMPZSA-N 389.883 3.522 30 50 GHEA CC1CCN(c2nc3ccccc3nc2NCCNc2ncccc2C#N)CC1 1875334214 DWZZXGWUPKEBEW-UHFFFAOYSA-N 387.491 3.657 30 50 GHEA CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 1129059 JCAMNNTYVLRBDL-MRXNPFEDSA-N 375.222 3.926 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cccnc1 2374886 CZMWNJAQIRRYGH-UHFFFAOYSA-N 395.488 3.656 30 50 GHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccsc1 4742207 FKCXGFICNWZYQF-GUXCAODWSA-N 395.480 3.542 30 50 GHEA COc1cc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC 1189952 CPIBALKZGQLUMW-HYARGMPZSA-N 389.883 3.522 30 50 GHEA Cc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O 5101934 STWJYNYXURQLAC-XNKSTAQYSA-N 392.484 3.610 30 50 GHEA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cccc(C#N)c12 2529492 GUJFIDPSBCRSIN-UHFFFAOYSA-N 397.228 3.981 30 50 GHEA C=CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)[C@@H]1c1ccc(C(C)(C)C)cc1 4865612 PLLIAGSUGJMERQ-GOSISDBHSA-N 386.517 3.765 30 50 GHEA C[C@@H]1C[C@@H]1C(O)=Nc1cccc(C(=O)N2CCC[C@@]3(CCCCO3)[C@@H]2C#N)c1 328588103 TXGGNGFWQKAUAN-KRDZULTMSA-N 381.476 3.998 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(OC)c1 1197560 RXGGSEUHWTXBGV-HXUWFJFHSA-N 385.460 3.625 30 50 GHEA OC(CN1CCC[C@@H](c2ncc3n2CCCC3)C1)=Nc1cccc2nsnc12 328663979 YGTQCZUFCPNTSW-CQSZACIVSA-N 396.520 3.692 30 50 GHEA COc1ccc(/C=C\C(=O)c2ccc3c(c2)OCCO3)cc1Cn1cccn1 6490718 FXEHLDLVPJFKBH-UTCJRWHESA-N 376.412 3.607 30 50 GHEA O=S1(=O)CCN(/C(O)=N/[C@H](c2ccccc2)C2CCC2)CC12CCCCC2 329774527 MIQCVMZRCRJJLB-LJQANCHMSA-N 390.549 3.875 30 50 GHEA CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 39261774 YCXUMOPOHZPULU-DEDYPNTBSA-N 386.502 3.761 30 50 GHEA COc1ccc2[nH]c3c(=O)n(N=C[C@@H]4[C@@H](C)CC(C)=C[C@H]4C)c(O)nc3c2c1 253532985 VJKINILCVSZAGY-WWGRRREGSA-N 380.448 3.664 30 50 GHEA N#Cc1ccc(Oc2ccc(NC(=O)Nc3ccc(CO)c(CO)c3)cc2)cc1 1476059184 RPTCZBLWWLXEIK-UHFFFAOYSA-N 389.411 3.979 30 50 GHEA CCCOc1cc(Cl)c([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC 5065361 QFDYUDSKYGMQAN-QGZVFWFLSA-N 382.913 3.909 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccn1 2371072 XVOPBTMXUGRYLO-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA CN(Cc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 19228790 CZBGZCHWIXKJDJ-DEOSSOPVSA-N 376.544 3.905 30 50 GHEA CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(C)o2)C1=O 4845834 YLYBJAGHQIIKGL-WJDWOHSUSA-N 397.452 3.758 30 50 GHEA Cc1cc(C)c(C#N)c(NCc2cc3n(n2)CCCN(C2CCCCC2)C3)n1 82166970 HKTPSRRYNCUYDS-UHFFFAOYSA-N 378.524 3.917 30 50 GHEA COc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(F)cc1 2506401 KPIGEEWLWQPOBQ-GIJQJNRQSA-N 382.258 3.917 30 50 GHEA C=CCC(C)(C)C(=O)N1CCC2(CC1)C[C@H](O)c1nn(C3CCCC3)cc1O2 1875394674 RNWNZLQJNDDCMG-KRWDZBQOSA-N 387.524 3.778 30 50 GHEA COc1ccc(O)c(C(=O)/C=C/c2cc(Br)cc3c2OCOC3)c1 4338135 MCIIFLNXHYXGJV-DUXPYHPUSA-N 391.217 3.926 30 50 GHEA biogenic C#CCCC1(CCC(=O)N2CCCC[C@H]2c2nnc(CC(F)(F)F)o2)N=N1 1875368685 KQRBWSMJUOZACP-LBPRGKRZSA-N 383.374 3.584 30 50 GHEA C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1 229646509 QLPZKRPBOHXFKB-OAGGEKHMSA-N 398.532 3.899 30 50 GHEA N#Cc1ccc(OCC(=O)N(Cc2cccnc2)c2cccc(Cl)n2)cc1 328595347 RXGGHJJLTSBRLL-UHFFFAOYSA-N 378.819 3.614 30 50 GHEA Cn1cnnc1-c1cncc(N=C(O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c1 328608307 YQLCDTGXEDJEBT-JXFKEZNVSA-N 395.850 3.859 30 50 GHEA Cc1ccc(S[C@H](C)C(=O)NC2CCN(c3ncccc3C#N)CC2)cc1 952976948 YQBAQKPRCPHXPD-MRXNPFEDSA-N 380.517 3.528 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br 19772428 JZKSLOWOXAHBDP-QGZVFWFLSA-N 390.277 3.980 30 50 GHEA Cc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(C#N)cc1N(C)C 328594842 DARRUHFPPQTXMD-UHFFFAOYSA-N 398.894 3.735 30 50 GHEA CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)ccc1OC 100071910 VBWGEWAWXWJSEI-LJQANCHMSA-N 390.480 3.845 30 50 GHEA N#Cc1c(N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 1446743 KDRHGVBSEFDLIQ-GFCCVEGCSA-N 384.691 3.692 30 50 GHEA O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1cccc(Cl)c1Cl 4935919 AYHUGVLHLFTQQJ-IEEVUCOHSA-N 394.283 3.863 30 50 GHEA CSCC(=O)N1CCC[C@H]1c1ccc(C(=O)Nc2cccc(C#N)c2)s1 20119751 JCIJYQMNYZGIQQ-HNNXBMFYSA-N 385.514 3.899 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1c(Cl)cccc1Cl 972464 QRMSMZBIUYKLOT-HNNXBMFYSA-N 382.243 3.848 30 50 GHEA C=CCCC(=O)N(Cc1cccnc1)Cc1ccc(O[C@H]2CCOC2)c(OC)c1 15007050 MORVBQUUCZEGPN-FQEVSTJZSA-N 396.487 3.753 30 50 GHEA COc1ccc(F)c(CN2CCC[C@]3(CCN(c4cc(C#N)ccn4)C3)C2)c1 426615060 GFZHAPSRBNWDRP-QFIPXVFZSA-N 380.467 3.593 30 50 GHEA CC(C)=NOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575454 OMAHMPOOMZOKFV-YFKPBYRVSA-N 385.129 3.961 30 50 GHEA biogenic CCN(CC)c1ccc(/C=N/NC(N)=S)c(OCc2ccc(Cl)cc2)c1 1194773 AVGJTGXRAQQMMN-WSDLNYQXSA-N 390.940 3.932 30 50 GHEA CCc1ccc2[nH]c3nc(N/N=C/c4ccc(OC)cc4OC)nnc3c2c1 5030765 IKBWWECNOPQNGK-SRZZPIQSSA-N 376.420 3.532 30 50 GHEA Cc1ccc2[nH]c3nc(N/N=C/c4cc(Br)ccc4O)nnc3c2c1 4737970 GMRPILDJJQWZGO-UFWORHAWSA-N 397.236 3.729 30 50 GHEA C/C(O)=N/[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1 328591144 YZTCAPCHHMTNPD-IEOKHJKGSA-N 385.342 3.506 30 50 GHEA C=CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)SC1=S 1215494 RUDHUXWKFZCOJB-IZZDOVSWSA-N 386.292 3.551 30 50 GHEA Cc1ccc(S(=O)(=O)/N=C(/Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1 13940129 FPMVRUNIHGUBKF-UHFFFAOYSA-N 395.488 3.671 30 50 GHEA CO[C@@H]1CCCCC[C@@H]1NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1 1776007493 GVRXTNXJHIVIGV-DLBZAZTESA-N 380.338 3.602 30 50 GHEA C[C@H](c1ccccc1)N1C[C@H](C(=O)NC2(c3cccc(C#N)c3)CCC2)CC1=O 2325755684 ZAMSQXZOMVKKJT-YLJYHZDGSA-N 387.483 3.663 30 50 GHEA N#C[C@](c1ccccc1F)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20405232 QYENNOPLSHJLEI-KRWDZBQOSA-N 399.775 3.992 30 50 GHEA CC(=O)N1CCC[C@H](NC(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)C1 426534114 VXKBRAPZNBYRIT-IBGZPJMESA-N 381.863 3.619 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cccnc1 2359504 XXOOHOBMJNADCW-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA C=CCn1c(S)nnc1-c1cccn(Cc2ccc(Cl)cc2Cl)c1=O 15923981 KUNZSKMULZUYQP-UHFFFAOYSA-N 393.299 3.937 30 50 GHEA C#CCCC1(CCC(=O)N2C[C@@]34CCC[C@]3(CN(Cc3ccccc3)C4)C2)N=N1 2325887014 QJCHDGAJAATYTQ-GOTSBHOMSA-N 390.531 3.857 30 50 GHEA C#CCCC1(CCC(=O)N2CCC[C@@H](CNC(=O)Nc3cccc(F)c3)C2)N=N1 2325892266 GYDJUKXXYCIYOZ-INIZCTEOSA-N 399.470 3.542 30 50 GHEA COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)c(OC)c1 4948929 YDXCSLBAOSSCHQ-SRZZPIQSSA-N 383.473 3.545 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cccc(C)c1 7720194 SKXNEXOZNRURCX-UHFFFAOYSA-N 393.443 3.891 30 50 GHEA C=CCN1C(=O)N(c2cc(/C(O)=N/CC)ccc2C)C(=O)[C@H]1Cc1ccccc1 328595333 RLAJKSXSRGOERY-HXUWFJFHSA-N 391.471 3.885 30 50 GHEA CN(C(=O)NCc1ccc(-c2ccccc2C#N)cc1)C1C[C@@H]2CC[C@H](C1)N2C 287887258 BOXDSDRWOMRABY-CBQGHPETSA-N 388.515 3.992 30 50 GHEA CC1(C(=O)N2CCc3cccnc32)CCN(c2ccc(Cl)cc2C#N)CC1 1357992133 ROSIWCZEHHRSLS-UHFFFAOYSA-N 380.879 3.802 30 50 GHEA CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 98050609 YTRRORZDBYNXAN-GOSISDBHSA-N 376.453 3.542 30 50 GHEA C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CC=C)C1=O 2816816 IPEXQNDJQNOGCX-UVTDQMKNSA-N 378.247 3.683 30 50 GHEA CCOC(=O)C1=C(C(F)(F)F)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 20366593 GOUNNPACDUUKKR-AWEZNQCLSA-N 383.341 3.899 30 50 GHEA C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C#N)C1 5063685 GCXLDJMTNJWRBL-SNVBAGLBSA-N 399.497 3.600 30 50 GHEA N#CCCn1cc(C(=O)N2C[C@H]3CC[C@H]2C3)c(-c2cccc(Br)c2)n1 888093153 SYZLJVNXYDUWIL-BBRMVZONSA-N 399.292 3.851 30 50 GHEA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)c(Cl)cc1OC(C)C 1126914 AQXKGFMEEHFJOS-KRWDZBQOSA-N 382.913 3.908 30 50 GHEA N#Cc1cccc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n1 67689063 RERVOSPGWCALJP-UHFFFAOYSA-N 375.394 3.794 30 50 GHEA N#CC[C@@H](CC(=O)Nc1ccc(-n2ncc3c(O)ncnc32)cc1)c1ccccc1 474792733 WJZVCJGHUYPCFQ-INIZCTEOSA-N 398.426 3.547 30 50 GHEA C[C@H](C(O)=Nc1ccc2c(c1)OCCCO2)N1CC2(CCC2)[C@@H]1[C@H]1CCCO1 329776487 JYKCXXBUROQEDX-ZTNFWEORSA-N 386.492 3.858 30 50 GHEA Cc1ncsc1C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1 328604801 LBVGDXQPWDXXMK-PKOBYXMFSA-N 382.489 3.931 30 50 GHEA CCOC(=O)C1=C(C(F)(F)F)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 20366595 GOUNNPACDUUKKR-CQSZACIVSA-N 383.341 3.899 30 50 GHEA C=CC(C)(C)C(=O)N1CCC2(CN(C(=O)c3coc4ccc(CC)cc34)C2)C1 1775991257 JWQQKDICVLOXIO-UHFFFAOYSA-N 380.488 3.882 30 50 GHEA C=CCN(c1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1)S(C)(=O)=O 2873214 AGXOCMNJVORCNK-UHFFFAOYSA-N 378.881 3.853 30 50 GHEA C[C@H]1CN(S(=O)(=O)c2cc(Br)cc(C#N)c2)c2ccccc21 153974895 IKQJHIGAROWPGK-NSHDSACASA-N 377.263 3.633 30 50 GHEA C=C(C)CN(CC)C(=O)c1sc2ncnc(N[C@@H](CC)COC)c2c1C 12038802 JBUXHQXKHBTWRE-AWEZNQCLSA-N 376.526 3.875 30 50 GHEA N#CCc1ccc([C@@H](C#N)C(=O)CCC(=O)[C@H](C#N)c2ccc(CC#N)cc2)cc1 1613742 ZAHKXGNVQAXESN-FGZHOGPDSA-N 394.434 3.652 30 50 GHEA COc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc([N+](=O)[O-])c1O 33309207 CWBKFPXBKLRKKV-OQLLNIDSSA-N 385.401 3.509 30 50 GHEA C=CCSc1nnc([C@@H]2CCCN(C/C=C/c3ccccc3OC)C2)n1C 299777703 FBCLRDPPHFHLGY-RUJXFNLJSA-N 384.549 3.995 30 50 GHEA CN(C)c1nc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)cs1 328603374 FYXYHRWVHFCTNO-ZWKOTPCHSA-N 397.504 3.629 30 50 GHEA CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-] 3000632 TXBQYUBGQCWFSY-FLIBITNWSA-N 396.446 3.642 30 50 GHEA C=CCn1c(S[C@@H](CC)C(=O)Nc2nccs2)nnc1-c1ccco1 9173330 SMLRLIFJCQSMII-LBPRGKRZSA-N 375.479 3.690 30 50 GHEA CSc1cc(NN=C(O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)ncn1 328594428 JBSVFTKYTRMXOD-AWEZNQCLSA-N 393.472 3.688 30 50 GHEA O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N/N=C\c3ccccc3)cc2)cc1 32455503 AHBDSEXNCBNIMC-ZHZULCJRSA-N 397.412 3.700 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 17080099 QUHFQQMZNUOMMT-MAUKXSAKSA-N 392.411 3.608 30 50 GHEA COC(=O)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19594643 UKJHJFCRIGSLID-KOEQRZSOSA-N 387.483 3.778 30 50 GHEA CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2ccc(C)cc2)C(C)=C1C(C)=O 2872391 LYHMXUGHUFYTPP-LJQANCHMSA-N 396.409 3.812 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 100101703 GBTNKDATEZWSON-JLTOFOAXSA-N 395.480 3.988 30 50 GHEA CCc1c(C)sc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)c1C#N 2601676 HQKPOGYQDWXZMV-UHFFFAOYSA-N 375.454 3.631 30 50 GHEA C=CCn1c(S[C@H](CC)C(=O)Nc2nccs2)nnc1-c1ccco1 9095979 SMLRLIFJCQSMII-GFCCVEGCSA-N 375.479 3.690 30 50 GHEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@H]3C)nc2c1=O 72453563 QCAHEHLFISKBQD-CQSZACIVSA-N 396.878 3.627 30 50 GHEA C=CCN(CC=C)C(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C 12132302 CPLPMJZLIOVMKC-UHFFFAOYSA-N 379.489 3.822 30 50 GHEA CCOC(=O)c1sc(NC(=O)C2=NO[C@H](c3ccccc3)C2)c(C#N)c1C 920817198 QJNRWEWQJRPCHU-HNNXBMFYSA-N 383.429 3.561 30 50 GHEA C=CCC1(CC=C)CCCCN1Cc1cnc(S(C)(=O)=O)n1CC(C)C 12302210 IIIACWFGOZSAFL-UHFFFAOYSA-N 379.570 3.820 30 50 GHEA C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)N(C)C)nn2CC2CCCCC2)C1 14540669 MZGWKDQGMDLVNJ-IBGZPJMESA-N 384.568 3.697 30 50 GHEA CCOc1ccc(-c2nnc(S)n2N/N=C/C=C/c2ccccc2OC)cc1 2544581 IYGKMLALLOCBEX-TYWIRVFISA-N 395.488 3.884 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccccc1F 2844205 SHPJEAWNLKKNJO-XCLFUZPHSA-N 381.403 3.953 30 50 GHEA Cc1sc2nc([C@@]3(C#N)Cc4ccccc4N4CCC[C@H]43)[nH]c(=O)c2c1C 229989174 HJMLXKFSFDRMEZ-HRAATJIYSA-N 376.485 3.588 30 50 GHEA C=CCOc1ccc(CN2CCCN(C)C3(CCN(C)CC3)C2)cc1CC=C 67967255 GZTYUXCZJKOTRZ-UHFFFAOYSA-N 383.580 3.582 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)c1 4986779 GDEXAYIAYNXKPQ-GUYCJALGSA-N 395.430 3.847 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)c1 4916253 ZBTUETVRNKHFBB-KDOFPFPSSA-N 395.430 3.847 30 50 GHEA COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1OC 4914844 IUDMAOVUMADCNX-RHSMWYFYSA-N 395.430 3.847 30 50 GHEA C#CCOC1CCC(COC(=O)c2cccc(Cn3nc(C)cc3C)c2)CC1 253433143 SQBFIYQWZFIJJI-UHFFFAOYSA-N 380.488 3.914 30 50 GHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1 229911090 AUTHIGPVRCOTLD-LPLGYCIKSA-N 392.455 3.926 30 50 GHEA N#Cc1c(Cl)nsc1N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O 170642203 YYIWKPLCIPIKLT-GFCCVEGCSA-N 398.822 3.877 30 50 GHEA COc1ccc2nc(NC(=N)/N=C(\O)COc3ccc(Cl)cc3)nc(C)c2c1 17145859 XSSHUCFCDHTIJF-UHFFFAOYSA-N 399.838 3.982 30 50 GHEA Cc1csc(N2CCC(C(=O)Nc3nc4c(cc3C#N)C[C@H](C)CC4)CC2)n1 1875276301 YGJQFFCKOCUKGG-CYBMUJFWSA-N 395.532 3.698 30 50 GHEA N#Cc1c(SCc2ccccc2C(F)(F)F)sc2c(O)[nH]c(=O)nc12 4987667 ZTKWGCDBBBWXKX-UHFFFAOYSA-N 383.376 3.873 30 50 GHEA C[C@@H]1CCCCN1C1CN(C(=O)c2cccc(-c3cc(C#N)ccc3O)c2)C1 534658858 PUPVDUZZOIGUAQ-MRXNPFEDSA-N 375.472 3.630 30 50 GHEA Oc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1O 6057521 KYRCNKYXCCIVIO-CNHKJKLMSA-N 381.244 3.834 30 50 GHEA C=CCCC(=O)N1CCCC[C@@H]1C(=O)Nc1cccc(-c2nnc(C)s2)c1 11772628 IAGGXZQTCJMTLM-QGZVFWFLSA-N 384.505 3.799 30 50 GHEA CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(O)cc1 12413004 XCQYFDUPFKOLRU-XLNRJJMWSA-N 377.429 3.706 30 50 GHEA COc1ccc(/C(N)=N/OC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 4311645 WVTAJHTYJJUMMO-UHFFFAOYSA-N 385.807 3.789 30 50 GHEA Cc1nnc(N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N 4649292 DZIJLPQUOVOGRX-ZVBGSRNCSA-N 391.262 3.632 30 50 GHEA aggregator O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(F)c1)c1ccccc1 17837056 CKKCOHXJIBWQCT-HKUYNNGSSA-N 381.403 3.583 30 50 GHEA C#CCCC1(CCC(=O)N[C@@H]2CCC[C@@H]3CN(Cc4ccccc4)C[C@H]32)N=N1 2325892384 LKMGZIHYZUPLNZ-NJDAHSKKSA-N 378.520 3.759 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 4914015 KTZYEMSZQAOTPZ-DOMZBBRYSA-N 383.469 3.770 30 50 GHEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccncc2)C2=C(CCCC2=O)N1 6492202 WAMOEQDUWKBPRG-FQEVSTJZSA-N 377.419 3.827 30 50 GHEA Cc1nc(-c2cc(-c3cnn(-c4cccc(Cl)c4)c3)nc(N)c2C#N)c[nH]1 71759556 URKPHDAPKIXOLP-UHFFFAOYSA-N 375.823 3.740 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC([C@@H](O)c2ccccn2)CC1 827908319 DXDWCGFWOBFFGH-XMMPIXPASA-N 390.483 3.560 30 50 GHEA O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cccc([N+](=O)[O-])c1O 18154419 SFNXYZZPMDZJNY-JYRVWZFOSA-N 375.793 3.845 30 50 GHEA CC[C@H](C)CCCCC(=O)NC1(C2CCN(C(=O)CSCC#N)CC2)CC1 1775989977 BEEFKVJRXPQJOR-KRWDZBQOSA-N 393.597 3.737 30 50 GHEA O=C(O)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 4421950 JYSCQEYUDVINQM-UHFFFAOYSA-N 376.412 3.573 30 50 GHEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(N(CCC#N)CCC#N)cc1 4728920 JRRHRYYLUVWTAJ-SFHVURJKSA-N 390.487 3.567 30 50 GHEA CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 105207433 SGPVVBWVNFGGGK-GVMWIWFKSA-N 386.451 3.770 30 50 GHEA CCN1C(=O)/C(=C\c2cn(CCC#N)nc2-c2ccc(F)cc2)SC1=S 5050220 YJOUENSLEHTJPQ-XNTDXEJSSA-N 386.477 3.824 30 50 GHEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CSc1ccc2nnc(C)n2n1 12038683 QNCQIKLZTJVDEC-IRXDYDNUSA-N 383.521 3.593 30 50 GHEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1nnc(CCc2ccccc2OC)o1 12453128 WPXBKYYPKLPDNE-IEBWSBKVSA-N 395.503 3.918 30 50 GHEA O=C(O)CC1=C(c2ccc(-c3ccc([C@@H]4CNC(=O)C4)cc3)cc2)CCC1=O 1875249687 PQCSGOWRARSYTK-SFHVURJKSA-N 375.424 3.548 30 50 GHEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 1004069 FDXWDJYBMRFSSC-UHFFFAOYSA-N 384.501 3.621 30 50 GHEA C=CCOc1cc(OC)ccc1C(=O)N[C@H](C)c1nc(Cc2ccccc2)no1 128971337 QVPUHRNVSYENOL-OAHLLOKOSA-N 393.443 3.725 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccco1 1122553 GBEULWOVSPVKMA-QGZVFWFLSA-N 394.339 3.559 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cccc(F)c1 6670462 BJFLAQHZYGWDDA-UHFFFAOYSA-N 397.406 3.721 30 50 GHEA CCCOc1ccc(/C=N/Nn2c(S)nnc2-c2ccc(OCC)cc2)cc1 6870713 YWYFNGNUFRQSJO-KGENOOAVSA-N 397.504 3.999 30 50 GHEA C[C@@H](NC(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)c1cccc(O)c1 288339390 GHXYGKCUFZJVLY-CQSZACIVSA-N 383.423 3.717 30 50 GHEA N#CC1(c2ccccc2)CCN(C(=O)c2cnc(Nc3ccccc3)nc2)CC1 97654050 YJHSUXWZVCYNEN-UHFFFAOYSA-N 383.455 3.918 30 50 GHEA C=C(C)Cn1nc(C)c(CCC(=O)N(C)C[C@H]2CCCN3CCCC[C@@H]23)c1C 299754376 FCSPNRIJBMXIIB-IRLDBZIGSA-N 386.584 3.732 30 50 GHEA biogenic O=C1Oc2ccccc2C(=O)/C1=C\NCCNc1ccnc2cc(Cl)ccc12 825571629 HMKUHNZKZYLBCB-FOWTUZBSSA-N 393.830 3.576 30 50 GHEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)c(OCC)c2)c1 1263520 LPSHSBYUJFVDTL-UDWIEESQSA-N 384.461 3.993 30 50 GHEA Oc1ccccc1/C=N/Nc1nc2ccccc2nc1N/N=C/c1ccccc1O 4529998 FZXPPOFCNGVHKI-RNIAWFEPSA-N 398.426 3.933 30 50 GHEA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(c2ccnc(C#N)n2)C1 952895995 ZUPWOYXFMPHGHP-UHFFFAOYSA-N 378.867 3.776 30 50 GHEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 4602349 NYCCWZDLNQJJTK-HXUWFJFHSA-N 378.428 3.623 30 50 GHEA C=CCC(=O)N1CCc2ccc(NC(=O)CCc3ccccc3OC)cc2C1 12192408 UEABRDCYMVQRDQ-UHFFFAOYSA-N 378.472 3.727 30 50 GHEA COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(N3CC[C@H](c4nc(C)no4)C3)o2)cc1 1857798903 FVTODXYNMZLGPN-XIRDDKMYSA-N 391.431 3.511 30 50 GHEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(F)cc1)c1cccs1 8996343 XPGBXCWJQPANRD-CYBMUJFWSA-N 387.417 3.522 30 50 GHEA C[C@@H](Cc1ccc(C#N)cc1)NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1 2325877119 JVVJYZYPUXWJGS-FDDCHVKYSA-N 397.478 3.777 30 50 GHEA C=C[C@](C)(CCOC)C(=O)NCC[C@H](C)NC(=O)c1ccc2[nH]c(C)c(C)c2c1 2325879495 XGUMTFHHHBTEBF-NPMXOYFQSA-N 399.535 3.638 30 50 GHEA C=CCN(CC=C)CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C)C2 952383 WOJNBBXAELTWOI-AWEZNQCLSA-N 376.522 3.662 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2)cc1OC 4914320 OTXJSSIFTANOPH-NVXWUHKLSA-N 395.430 3.847 30 50 GHEA COc1ccc2[nH]c3c(=O)n(N=C[C@H]4[C@@H](C)C=C(C)C[C@@H]4C)c(O)nc3c2c1 253532986 VJKINILCVSZAGY-XEZPLFJOSA-N 380.448 3.664 30 50 GHEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)cc1OC 5577349 PJZJFCNHUYBFJB-KRWDZBQOSA-N 387.819 3.565 30 50 GHEA C[C@@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1ccnc(C#N)c1 292469074 UVJMAFJVVUUUTG-PXAZEXFGSA-N 375.350 3.574 30 50 GHEA CCc1cc(C#N)ccc1NC(=O)NCc1ccc(C(=O)N2CCCC2)cc1 299794888 KNHJFUBRPLXNEQ-UHFFFAOYSA-N 376.460 3.678 30 50 GHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 19884677 IUDUQXDLFSDQSW-LJQANCHMSA-N 398.890 3.870 30 50 GHEA CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1134146 XHEAQFVZHGZKJW-FQEVSTJZSA-N 395.459 3.575 30 50 GHEA CC(C)C(=O)N1CCC[C@@H](n2ccnc2-c2ccc(C#CC(C)(C)O)s2)C1 77303376 RKNJTCJGWCBAOU-MRXNPFEDSA-N 385.533 3.554 30 50 GHEA N#Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)ccc1F 286143830 ZBINFIMDOWOJRE-SUMWQHHRSA-N 378.325 3.664 30 50 GHEA CCOc1ccc(CCCC(=O)N2CCc3c(cnc(C)c3C#N)C2)cc1C 55225945 YTVTZLKQKZPLTG-UHFFFAOYSA-N 377.488 3.876 30 50 GHEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O 12342678 JOXHFPKLTSRTJI-LDADJPATSA-N 394.408 3.843 30 50 GHEA CSc1ccc(CNC(=O)N[C@@H](c2nccs2)C(F)(F)F)cc1C#N 888253765 QJVPCOBMTSLOBO-LBPRGKRZSA-N 386.424 3.839 30 50 GHEA O=[N+]([O-])c1ccccc1N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1 4982478 GKPSOAPHFNAZSP-UHFFFAOYSA-N 381.413 3.842 30 50 GHEA Cc1ccc(OCc2nnc(NC(=O)NCc3ccc(C#N)cc3)s2)cc1 63856540 PAINKRHGDRKPAO-UHFFFAOYSA-N 379.445 3.619 30 50 GHEA Cc1cc(C(F)F)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)c1C#N 6400093 UXBAKKKOZFOXTO-UHFFFAOYSA-N 378.360 3.838 30 50 GHEA C=C(C(OCC)OCC)[C@H](OCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1 43763046 MRLGEMNFMXXAES-MOPGFXCFSA-N 380.481 3.687 30 50 GHEA Cc1ccc(N2CCOC2=O)c(-c2cccc(C(=O)N3CCC[C@@H](C#N)C3)c2)c1 534660429 SSQWNHCARGRLAX-KRWDZBQOSA-N 389.455 3.994 30 50 GHEA O=C1Nc2ccccc2/C1=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 19808257 SVHVWKFCWQBNLZ-UHFFFAOYSA-N 394.478 3.730 30 50 GHEA Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c([N+](=O)[O-])c1 6690876 IVGOGXMDRWYFBI-GFCCVEGCSA-N 385.445 3.979 30 50 GHEA COc1cccc(CN2CC3(CCN(Cc4cccc(C#N)c4)CC3)CC2=O)c1 77472027 FZDJJWUIDRNFCB-UHFFFAOYSA-N 389.499 3.582 30 50 GHEA CC(C)(C)[C@H](CN1CCCC1)NC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 426690493 ATPGRNKMYUHGPY-NRFANRHFSA-N 376.504 3.861 30 50 GHEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1 12593834 NSUDPTPGFGWULO-HUUCEWRRSA-N 382.416 3.718 30 50 GHEA C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 13522091 JUVIOZPCNVVQFO-ZLGUVYLKSA-N 394.423 3.703 30 50 GHEA biogenic,in-vitro COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccc(C)cc2)n[nH]c1=S 1251398 SVPKELHGQCRBBX-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(F)cc2)cc1 17057967 SIGOKSIQDVLCCN-MRXNPFEDSA-N 395.415 3.769 30 50 GHEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 19775013 QQHIPXOLOFSKPQ-JOCHJYFZSA-N 388.467 3.835 30 50 GHEA C=CCN1C(=O)S/C(=C/c2cc(Br)c(O)c(OCC)c2)C1=O 5336037 KRXLOXQDLPIXLO-XYOKQWHBSA-N 384.251 3.776 30 50 GHEA C=CCC(C)(C)C(=O)N1CCC2(CC1)C[C@@H](O)c1nn(C3CCCC3)cc1O2 1875394675 RNWNZLQJNDDCMG-QGZVFWFLSA-N 387.524 3.778 30 50 GHEA C#C[C@](C)(CC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O 4727542 TUXYQTNYVMZZQA-JOCHJYFZSA-N 396.874 3.542 30 50 GHEA C=CCn1c(SCC(=O)OC(C)C)nc2sc3c(c2c1=O)CCCC3 731789 DQIKHGHXLGRYQJ-UHFFFAOYSA-N 378.519 3.567 30 50 GHEA CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)c(-c3ccccc3)c2C1 20661086 DTQFUGMZVNXHEG-UHFFFAOYSA-N 394.544 3.615 30 50 GHEA C#CCCC1(CCC(=O)N2CCO[C@H](c3cccc(OC(F)F)c3)C2)N=N1 952881510 OXLOVMIGSCZXIC-INIZCTEOSA-N 377.391 3.544 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C/c2cccc(Cl)c2Cl)cc1[N+](=O)[O-] 4699163 LVENTWBWZDZRFX-CAOOACKPSA-N 388.232 3.522 30 50 GHEA COc1ccc(Br)cc1/C=N\N1CCN(c2ccc(C)cc2)CC1 15685131 FFASZEXIKCJIQN-STZFKDTASA-N 388.309 3.922 30 50 GHEA C[C@@H]1C[C@@H]1C(O)=Nc1cccc(C(=O)N2CCC[C@]3(CCCCO3)[C@H]2C#N)c1 328588105 TXGGNGFWQKAUAN-TWSMVNEUSA-N 381.476 3.998 30 50 GHEA Cc1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)[C@H]2COc3cc(C)c(C)cc32)on1 329985625 RGSYYOMTMKWGOE-BXWFABGCSA-N 387.455 3.645 30 50 GHEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1 71753195 OYHQMADIJDHFNU-CQSZACIVSA-N 385.414 3.731 30 50 GHEA N#Cc1nc(-c2cccs2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 6697100 CHDOMZBPOWIQHV-UHFFFAOYSA-N 398.875 3.891 30 50 GHEA C=C(CN1CC[C@H](c2ccc(F)cc2)C1)C(=O)N(Cc1ccccc1)[C@@H](C)CO 2325825932 ICQZTAKHYKECIH-UGKGYDQZSA-N 396.506 3.581 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccncc1 778523 KRKYSWAKSRBUQB-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccccn1 6699860 AASRMLIWBPDWSV-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/C[C@H](C)Sc2ccccc2)cn1 328627355 MRXVLARTAMSXIP-ZYSHUDEJSA-N 389.521 3.744 30 50 GHEA C=CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccccc2)c1 334157019 CEPBOAGVQZUCAX-UHFFFAOYSA-O 392.464 3.526 30 50 GHEA CN(Cc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 19228789 CZBGZCHWIXKJDJ-XMMPIXPASA-N 376.544 3.905 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 4728302 ATOCIHLBILOHPL-INIZCTEOSA-N 376.250 3.590 30 50 GHEA Cc1c(C(=O)N(C)C)sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1C#N 1002446 HGSJAJZNSUDSNI-NSHDSACASA-N 391.880 3.689 30 50 GHEA N#CC[C@H](CC(=O)Nc1ccc(-n2ncc3c(O)ncnc32)cc1)c1ccccc1 474792735 WJZVCJGHUYPCFQ-MRXNPFEDSA-N 398.426 3.547 30 50 GHEA CCN(CCN1CCCCCC1)C(=O)c1ccc(-c2ncccc2C#N)cc1 426509549 TZJJJXMQYOJMOQ-UHFFFAOYSA-N 376.504 3.958 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1 13004927 RHNSHADGDWWNCT-GOSISDBHSA-N 385.847 3.873 30 50 GHEA CC(C)(C)c1nc(O)c2c(n1)[C@]1(CCCN(Cc3cccc(C#N)c3)C1)CC2 1857721573 WJQKIYICBNIARK-HSZRJFAPSA-N 376.504 3.831 30 50 GHEA C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccc(F)cc4)c(C)nn23)CC1 21798817 CEYIPJMFNNRXSO-UHFFFAOYSA-N 379.483 3.850 30 50 GHEA O=S(=O)(/N=C(/NC(=S)Nc1ccccc1)c1ccccc1)c1ccccc1 12523975 DNJTZVGNLWHZAQ-UHFFFAOYSA-N 395.509 3.809 30 50 GHEA Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 19882840 ZHBVCQGHXASITQ-SFHVURJKSA-N 384.501 3.587 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1 1213047 YBWJKNMEAIFMLO-IERDGZPVSA-N 381.472 3.685 30 50 GHEA C=CCOC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br 4755525 KBPDPAJQKVRLHX-RVDMUPIBSA-N 376.206 3.542 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccccc1)C2 14747903 SGCDKPMLJHAKBN-HXUWFJFHSA-N 392.547 3.732 30 50 GHEA Cc1cnnc(-c2ccc(C(=O)N3CCc4c(cnc(C)c4C#N)C3)cc2)c1C 2356170831 HRGOILAIBCYWPX-UHFFFAOYSA-N 383.455 3.534 30 50 GHEA C=C(C)COc1ccccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O 55090974 WGMYWEVZGILIKT-UHFFFAOYSA-N 391.471 3.681 30 50 GHEA CC(C)Cc1nnc(N=C(O)CN(C)C(=O)c2cccc3cccnc23)s1 328591336 HVNPXVWPOOWRSW-UHFFFAOYSA-N 383.477 3.645 30 50 GHEA CC1(C)CC[C@@H]2C[C@H](Nc3ccc(S(N)(=O)=O)cc3C#N)c3cccc1c32 2325725712 BMOLGIWLDJAXOW-YJYMSZOUSA-N 381.501 3.918 30 50 GHEA C#CCCC1(CCC(=O)NC[C@](O)(Cc2ccccc2)c2ccccc2)N=N1 2325892692 XCKTYDUVDJCMGC-JOCHJYFZSA-N 375.472 3.589 30 50 GHEA N#Cc1ccccc1N1CCCN(C(=O)N[C@H]2C[C@H]2c2cccc(F)c2F)CC1 230275536 AWTCTZWAYJHANM-HKUYNNGSSA-N 396.441 3.614 30 50 GHEA OCCC#Cc1ccc(CNCC2(N3CCCCC3)Cc3ccccc3C2)cc1 19228379 CONLUQINKQPHFR-UHFFFAOYSA-N 388.555 3.534 30 50 GHEA C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1Cl 4845036 YSKFJFUREKVVOT-UHFFFAOYSA-N 391.909 3.972 30 50 GHEA OCC#Cc1csc(CN[C@H]2CCCc3nc(-c4ccccc4)ncc32)c1 55167417 NLTDPOXSMHSVKK-FQEVSTJZSA-N 375.497 3.716 30 50 GHEA CCOc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 243932676 BXROBWWXAGKEMJ-NGRIMYGSSA-N 386.451 3.626 30 50 GHEA C=CCSc1nc(O)c2c(n1)NC(=O)C[C@@H]2c1ccccc1OC(F)(F)F 820497016 AFJOCFMWBAUPOK-SNVBAGLBSA-N 397.378 3.833 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 5595947 NZPFOQTZNTXTRP-DNVCBOLYSA-N 399.393 3.722 30 50 GHEA Cc1ccc(S(=O)(=O)/N=C(\Nc2cccc(C(=O)O)c2)c2ccccc2)cc1 4420122 FZESIPMMWSWYEM-UHFFFAOYSA-N 394.452 3.941 30 50 GHEA O=C(NCC#Cc1cncc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 1857783355 GNCPHHCHZLUSTA-UHFFFAOYSA-N 398.418 3.670 30 50 GHEA N#CCCn1cc(C(=O)Nc2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1 3415907 RZRGKFQTGBZULM-UHFFFAOYSA-N 379.351 3.763 30 50 GHEA CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1 100002087 MENDIXKFTXYTHJ-HPBPSMLHSA-N 398.216 3.505 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 720272 GPFPABFAUMUONF-AWEZNQCLSA-N 382.243 3.848 30 50 GHEA N#Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)c1 4707772 RGRCISYVIDYKQZ-UHFFFAOYSA-N 375.457 3.700 30 50 GHEA CCOC(=O)/C(=C/NC(=S)Nc1ccc(OCC)cc1)C(=O)c1ccccc1 102299615 WPRZMWMQQSWAOA-NBVRZTHBSA-N 398.484 3.702 30 50 GHEA CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccncc1 9096000 DPOMRJMSUDPHQG-UHFFFAOYSA-N 392.488 3.599 30 50 GHEA O/C(=N/Cc1noc2c1CCCC2)N1CCC(N2CCc3cc(F)ccc32)CC1 329703225 IPZQDXDBTHKPPY-UHFFFAOYSA-N 398.482 3.634 30 50 GHEA CSc1ccc([C@@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 252383379 QQYWKURLGIEHEL-CPLUKWAASA-N 378.457 3.917 30 50 GHEA COc1c(-c2nc(N)ncc2C#N)cc2c(-c3ccccc3)cc(=O)oc2c1C 824525298 MDVGLWPQZQLKLX-UHFFFAOYSA-N 384.395 3.688 30 50 GHEA CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CCC2 4062859 QWIXVEQLBBALQG-OAQYLSRUSA-N 399.487 3.633 30 50 GHEA COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)N1CCOCC1 4279065 DHTVFOAWCHMPGM-SOFGYWHQSA-N 385.391 3.561 30 50 GHEA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 118915842 UCLVTARKINLGLA-CDSWCQBOSA-N 388.504 3.992 30 50 GHEA C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ncnc2sc3c(c12)CCC3 170596349 KKFQIMCDNZIRSL-HNNXBMFYSA-N 389.528 3.762 30 50 GHEA CCOc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)ccc1O 4155197 RVMVXXCKKCGKBV-SRZZPIQSSA-N 383.473 3.632 30 50 GHEA Sc1nnc(COc2ccccc2)n1/N=C/c1cccc(Br)c1 1305607 RRFUNCGJIIPMJC-VCHYOVAHSA-N 389.278 3.791 30 50 GHEA CC#CCCCC(=O)N[C@@H]1C[C@@H]2CC[C@H]1N2c1ncnc2sc(C)c(C)c12 1775994825 HNSQWXSZFQOREJ-GVDBMIGSSA-N 382.533 3.728 30 50 GHEA Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O 3860916 OBRMNDMBJQTZHV-UHFFFAOYSA-N 382.437 3.725 30 50 GHEA in-vitro C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccncc1 10300845 YDRCXSYCHOTVQR-UHFFFAOYSA-N 383.452 3.704 30 50 GHEA C[Si](C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F 169806232 PMUJBDOVBQRNLP-UHFFFAOYSA-N 392.268 3.900 30 50 GHEA in-vitro C=C(Cl)Cn1c(=O)c(CNC2CCCC2)cc2cc(OC)c(OC)cc21 12218088 KLSDPZGHYYBOSF-UHFFFAOYSA-N 376.884 3.803 30 50 GHEA CC1(C(=O)N2CCC[C@]3(CCO3)C2)CCN(c2ccc(Cl)cc2C#N)CC1 1875298131 PBLCMJAJOABFIN-NRFANRHFSA-N 387.911 3.600 30 50 GHEA C=CC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3ccc(C#N)s3)ccc2C)C1 1875371665 IOZDOTAAGITQDA-INIZCTEOSA-N 379.485 3.958 30 50 GHEA COCCn1cnnc1CCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1 65383781 SREUDSMMJZKXEA-UHFFFAOYSA-N 398.470 3.569 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@H]3[C@@H](CCCN3Cc3ccccc3)C2)N=N1 2325892650 VNVJGTULHINPMH-SFTDATJTSA-N 378.520 3.855 30 50 GHEA C[C@@]12OC(=N)[C@@](C#N)([C@H]1c1ccccc1)C(C#N)(C#N)[C@H](c1cccc(F)c1)O2 239309942 HYQYXMBFHQUQBX-GWOFKNCZSA-N 386.386 3.948 30 50 GHEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1 1089415 XHTXBXBMAWPDNT-UHFFFAOYSA-N 381.486 3.819 30 50 GHEA COc1ccc(C2(C/N=C/c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1OC 984831 HMXXYRRJSAQRKA-HYARGMPZSA-N 384.432 3.779 30 50 GHEA OC(CN1CCC[C@H](c2ncc3n2CCCC3)C1)=Nc1cccc2nsnc12 328663978 YGTQCZUFCPNTSW-AWEZNQCLSA-N 396.520 3.692 30 50 GHEA CC1(C)OB(c2ccc3c(c2)C(F)(F)C(=O)N3Cc2ccccc2)OC1(C)C 230543204 NASVPJUAULBMAM-UHFFFAOYSA-N 385.219 3.624 30 50 GHEA C=CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC 13518576 ARJQWGDGOORFME-NRFANRHFSA-N 394.496 3.779 30 50 GHEA COc1ccc2[nH]cc(CC/N=C/c3ccc(OC)c(OC)c3C(=O)O)c2c1 19833637 YMEDETLGYBJNIB-SSDVNMTOSA-N 382.416 3.554 30 50 GHEA N#Cc1cc(CC(=O)Nc2ccccc2C2CCNCC2)ccc1Br 2325792191 JVACUHCPQNSEEN-UHFFFAOYSA-N 398.304 3.969 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1 861513 VFRXBCYJTPBJHI-VGSWGCGISA-N 389.451 3.927 30 50 GHEA C/C(=N\Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1)c1ccc([N+](=O)[O-])cc1 4947325 GZALWALXAHBPBU-CIAFOILYSA-N 378.348 3.796 30 50 GHEA C=CCC(C)(C)CN1C[C@@H]2[C@H](CNC(=O)c3cc(C)oc3C)[C@H]3CC[C@]2(C1)O3 1857717668 RQDRUGHUCUABOC-DZCCDHAISA-N 386.536 3.708 30 50 GHEA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)NCCCC#N)C1 952893100 RTEXSRRKHWRROI-UHFFFAOYSA-N 385.899 3.923 30 50 GHEA Cc1ccc(OCC(=O)ONC(=O)c2ccc(Cl)cc2)c(Br)c1 1216906 ZFDWXWWNWOSRIG-UHFFFAOYSA-N 398.640 3.678 30 50 GHEA CC(C)(O)C#Cc1ccc(CN[C@H]2CCCN(Cc3ccccc3F)C2)s1 20781085 RFTUXUNMJWUANA-SFHVURJKSA-N 386.536 3.764 30 50 GHEA Cc1ccccc1CN(C[C@@H]1CCCO1)C(=O)c1cccc(C#CC(C)(C)O)c1 952979900 PDUHMTFFTBSNCR-QHCPKHFHSA-N 391.511 3.939 30 50 GHEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O 979890 VPADJYZMTROALZ-LDADJPATSA-N 394.452 3.550 30 50 GHEA COc1cc(OC)c(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)c(OC)c1 6055652 DOIRXCJFWZHLNY-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(O)cc1 13548525 UYUWRCFKTLCEHD-UHFFFAOYSA-N 383.860 3.886 30 50 GHEA COc1cccc([C@@H]2C[C@H](C)CN2/C(O)=N/[C@H]2CCOC3(CCOCC3)C2)c1 329757413 MXPVERONMARHOC-QRFRQXIXSA-N 388.508 3.720 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2)c1 4916329 IIKMVOUGCBXNCD-RDTXWAMCSA-N 395.430 3.847 30 50 GHEA COc1ccccc1CN(CCc1ccc(F)cc1)C(=O)c1cc(C#N)cn1C 952989082 UNIUXXJPOOTASU-UHFFFAOYSA-N 391.446 3.930 30 50 GHEA CC(C)(C)c1nc(O)c2c(n1)[C@@]1(CCCN(Cc3cccc(C#N)c3)C1)CC2 1857721574 WJQKIYICBNIARK-QHCPKHFHSA-N 376.504 3.831 30 50 GHEA C=CCc1ccc(OCCn2c(CCCNC=O)nc3ccccc32)c(OC)c1 4810194 HUQWBJKAASNJOK-UHFFFAOYSA-N 393.487 3.531 30 50 GHEA C=CCOc1ccccc1CN(CC)C(=O)C[C@@H]1C(=O)N(C)c2ccccc21 101319291 ZLTFGZQSKDQQCI-IBGZPJMESA-N 378.472 3.750 30 50 GHEA CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)o1 828166393 FTUAISGVCSZSDE-NRFANRHFSA-N 394.515 3.749 30 50 GHEA Cc1c(C(=O)N=S2(=O)CCC(C3(N)CC3)CC2)sc2ccc(C#N)cc12 1875406196 ZGXYKMWDVGMIHJ-UHFFFAOYSA-N 387.530 3.591 30 50 GHEA CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\c3ccc(C)cc3)S2)cc1 1258636 CLCKEIKSNGLPIZ-KRWDZBQOSA-N 383.473 3.642 30 50 GHEA COc1ccccc1[C@H](C(C#N)C#N)[C@@H](C(C)=O)C(=O)Nc1ccc(F)c(F)c1 3110535 FMPOUILSBSOVMB-UXHICEINSA-N 397.381 3.564 30 50 GHEA N#Cc1ccc(NC(=O)N2CCC([C@@H](O)CCc3ccccc3)CC2)c(F)c1 96164928 IDFHQFAAZSLKLV-NRFANRHFSA-N 381.451 3.935 30 50 GHEA N#Cc1cccc(CS(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)c1 227155269 OXCGWMVECJTYGW-UHFFFAOYSA-N 383.816 3.712 30 50 GHEA CCCCCCCCSC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586780 XVCNYYCPAKHFJJ-ZCNNSNEGSA-N 392.609 3.722 30 50 GHEA biogenic C[C@H](C1CC1)n1cc(N=C(O)N2CCC[C@H](c3ncc4n3CCCC4)C2)cn1 328659680 TZRFCIODSHRDEL-WBVHZDCISA-N 382.512 3.812 30 50 GHEA CC(C)n1cc(C(=O)/C=C/c2c(Br)n[nH]c2Br)cn1 821040156 WFCLDQIBJMPAGN-ONEGZZNKSA-N 388.063 3.608 30 50 GHEA N#Cc1cccc(-n2nc(-c3ccc(F)c(Cl)c3)nc2C[C@@H]2CCOC2=O)c1 1875341170 JIBKOTXJBPACJW-AWEZNQCLSA-N 396.809 3.704 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccccn1 2361247 LUNIAPDEGVISGD-UHFFFAOYSA-N 395.488 3.574 30 50 GHEA COc1ccc(/C=N/OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC 2941499 GDPAQAUFYSQRRB-LSHDLFTRSA-N 382.338 3.712 30 50 GHEA COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccccc2C)n[nH]c1=S 1475936 HOEMCDBMUOLSEW-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA Cc1cc(Br)ccc1OCC(=O)O/N=C(\N)c1ccc(Cl)cc1 4845168 UAKURCWEIYWKEN-UHFFFAOYSA-N 397.656 3.653 30 50 GHEA CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 5151861 DVRHBUFIOVTXCS-HXUWFJFHSA-N 388.471 3.719 30 50 GHEA N#Cc1ccc(N2CCC3(CC2)C[C@@H](c2ccccc2)C(=O)N(C2CC2)C3)nc1 96179613 SKEZIESZUCYYHK-NRFANRHFSA-N 386.499 3.718 30 50 GHEA C=CCOc1ccccc1NC(=O)NC[C@H](c1cccnc1)N1CCCCC1 97568842 VSHJHGZEMQCZKX-HXUWFJFHSA-N 380.492 3.995 30 50 GHEA COc1ccc2[nH]c3c(=O)n(/N=C/[C@H]4[C@@H](C)CC(C)=C[C@H]4C)c(O)nc3c2c1 252347098 VJKINILCVSZAGY-UIDDJSJXSA-N 380.448 3.664 30 50 GHEA Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC[C@](C)(C#N)C3)csc2C1 426477551 KLMZDKQLXJOECV-OAQYLSRUSA-N 398.532 3.677 30 50 GHEA Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC[C@@](C)(C#N)C3)csc2C1 426477550 KLMZDKQLXJOECV-NRFANRHFSA-N 398.532 3.677 30 50 GHEA N#C[C@H]1CNCC12CC(C(=O)Nc1cc([C@@H]3CC3(F)F)cc(C(F)(F)F)c1)C2 1875312784 AMNOSNFLJUTASM-GPTZSLLOSA-N 399.363 3.906 30 50 GHEA COc1cc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)cc(OC)c1OC 4937077 VLTRVWFAJIMNCL-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA COc1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)c(Cl)c2)cc1OC 4978094 UAVZHNLWRFYHRJ-UHFFFAOYSA-N 383.231 3.682 30 50 GHEA CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(\C)c2ccc(O)c(OC)c2)cc1 17076982 FVQSBSUIEQESQA-XXACCHKKSA-N 376.478 3.617 30 50 GHEA C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1ccc(NC(=O)COC)c2C 65528027 YKIRUVOXYYAAJW-KRWDZBQOSA-N 380.444 3.619 30 50 GHEA CC(C)(O)C#Cc1ccc(CN2CCc3[nH]cnc3[C@H]2c2ccsc2)s1 67773710 ZPKUAXRXSKMUPZ-LJQANCHMSA-N 383.542 3.803 30 50 GHEA Cc1c(C#N)c(NC(=O)CN2c3ccccc3C[C@H]2C)n(C[C@H]2CCCO2)c1C 252444285 PVUSWTYKDNABPX-DNVCBOLYSA-N 392.503 3.545 30 50 GHEA CCc1ccc2[nH]c3nc(N/N=C/c4ccc(OC)c(OC)c4)nnc3c2c1 5031277 JHBODJXRKYYOQW-SRZZPIQSSA-N 376.420 3.532 30 50 GHEA C=CCO[C@@H](C)C(=O)N[C@H](c1ccccc1NC(=O)[C@@H](C)OCC=C)C(C)C 230189185 BOLLVIMQUOHYLV-UWVAXJGDSA-N 388.508 3.621 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(OC)c1 19856884 BIWIUQSKGJADSR-VFNWGFHPSA-N 393.439 3.823 30 50 GHEA CC[S@@](=O)(=NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(C)cc1 1875312975 LHGZLXVLKKZEDR-NDEPHWFRSA-N 396.516 3.552 30 50 GHEA COc1ccccc1[C@@H](CNC(=O)C(C)(C)C(F)F)Nc1ccc(C#N)nc1 1875334663 YAMMVRUUPQAARZ-MRXNPFEDSA-N 388.418 3.523 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2)nc2sc3c(c2c1=O)CCC3 628136 JVXDYBJYRMSBMF-UHFFFAOYSA-N 397.525 3.864 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(OC)cc1OC 4943506 FOOSRPJLHUMYNL-UHFFFAOYSA-N 379.416 3.582 30 50 GHEA COC(=O)c1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 19772540 JZRPPMITYVXJFA-FQEVSTJZSA-N 397.471 3.640 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccs1 20135405 XIELXDZRBKXPID-MRXNPFEDSA-N 390.530 3.730 30 50 GHEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1 225495716 VLGGNWAJZSEKJJ-PXAZEXFGSA-N 380.275 3.890 30 50 GHEA CC(C)(C)/C(O)=N/CC(=O)N1C[C@H]2CCC[C@@]2(c2nc(-c3ccccc3)no2)C1 328604682 KVSMQXRSCNAYMN-OPAMFIHVSA-N 396.491 3.619 30 50 GHEA CC1(C)CC[C@@H]2C[C@@H](Nc3ccc(S(N)(=O)=O)cc3C#N)c3cccc1c32 2325725709 BMOLGIWLDJAXOW-BFUOFWGJSA-N 381.501 3.918 30 50 GHEA C=CCOCCN1C(=O)[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 101514659 OUBIGLZJPLNSOY-KAOXLYBCSA-N 387.479 3.928 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N(C)Cc1ccccc1)C2 14537772 KJDCABNRKUFSOH-FQEVSTJZSA-N 392.547 3.685 30 50 GHEA Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nncs2)cc1 5818308 JOWHSPFMOAYWFP-MRXNPFEDSA-N 377.425 3.629 30 50 GHEA N#CCN1CCC(OC(=O)[C@@H]2CCCO[C@H]2c2ccc(Cl)cc2Cl)CC1 170594806 HGHBEIQSGQZLEH-AEFFLSMTSA-N 397.302 3.992 30 50 GHEA COc1cn(-c2ccccc2)nc1C(O)=Nc1cc(C)c(N(C)C)cc1C#N 328594985 HQSTYTGIEQSNSF-UHFFFAOYSA-N 375.432 3.763 30 50 GHEA CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)CC1=C(c2ccccc2)CCC1=O 1506421686 UBZOOKGKNDLIOH-UHFFFAOYSA-N 377.419 3.867 30 50 GHEA C#CCC[C@H](NC(=O)c1ccccc1/N=N/c1ccc(N(C)C)cc1)C(=O)OC 2325872401 VZFNYTSISZCKMO-VQERKYHCSA-N 392.459 3.853 30 50 GHEA C=CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nccs1 4842734 UYIAKSKNXMCRRO-CYBMUJFWSA-N 385.518 3.631 30 50 GHEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 4987444 CUKBETUWDQDPJQ-IRXDYDNUSA-N 375.424 3.728 30 50 GHEA Cc1cc(F)ccc1C1CCN(/C(O)=N/[C@@H]2CCO[C@@]3(CCOC3)C2)CC1 330211638 JLGPJRONFJYKGF-NQIIRXRSSA-N 376.472 3.566 30 50 GHEA N#Cc1cc(F)ccc1NC(=O)c1cnn(-c2cccc(Br)c2)c1 177564768 QYLYNSPXEKLVBH-UHFFFAOYSA-N 385.196 3.898 30 50 GHEA C=CCn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21 245227039 XJEYIBOJDACAPL-VOSWBJGJSA-N 385.467 3.523 30 50 GHEA N#C[C@@H](Cc1ccccc1)NC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 1875365107 KWXLFGBJZPYCBK-MRXNPFEDSA-N 395.260 3.704 30 50 GHEA CCOC(=O)N1CCC2(CC1)[C@H](C(=O)C13CC4CC(CC(C4)C1)C3)C2(C#N)C#N 4283076 ZURROFZOBKEEGP-QQABJKMWSA-N 395.503 3.674 30 50 GHEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1 10329274 OVYUQXAZEDJHTG-UHFFFAOYSA-N 377.488 3.841 30 50 GHEA CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@@H]1c1cccc(OC)c1 1080029 ODOVRRLXVHBQDS-DENIHFKCSA-N 390.439 3.799 30 50 GHEA CCn1cc(CN2CCC[C@H](CNC(=O)c3cc4ccccc4o3)C2)cc1C#N 826773311 KJXVQHYSSFFUBK-QGZVFWFLSA-N 390.487 3.768 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc2ccccc12 2057132 HUUFUAJGOULUSQ-QFIPXVFZSA-N 391.467 3.997 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)cc1 17137920 UIRQPSMUFDNZMX-FQEVSTJZSA-N 396.462 3.664 30 50 GHEA C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1 19808156 ARWMJWIEEVDBEO-UHFFFAOYSA-N 389.503 3.530 30 50 GHEA CC1(C)CC[C@H]2C[C@@H](Nc3ccc(S(N)(=O)=O)cc3C#N)c3cccc1c32 2325725711 BMOLGIWLDJAXOW-ORAYPTAESA-N 381.501 3.918 30 50 GHEA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)c(Cl)cc1OC(C)C 1126916 AQXKGFMEEHFJOS-QGZVFWFLSA-N 382.913 3.908 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1 1213042 YBWJKNMEAIFMLO-IIBYNOLFSA-N 381.472 3.685 30 50 GHEA N#Cc1ccc(OC(=O)C[C@H](NC(=O)C(F)(F)F)c2ccc(Cl)cc2)cc1 5894019 QBGUAENJBIHKNN-HNNXBMFYSA-N 396.752 3.927 30 50 GHEA Cc1nn2c(ncc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1ccccc1 19818819 KLMNJOVMMZJVMY-UHFFFAOYSA-N 377.407 3.881 30 50 GHEA C[C@H]1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@@]1(C(=O)O)c1ccccc1 252678875 GZBLEGZPSIEDSO-BUXKBTBVSA-N 398.375 3.723 30 50 GHEA C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1F 4357104 VRGLPCVUVNMMQA-UHFFFAOYSA-N 382.464 3.679 30 50 GHEA N#Cc1ccc2c(n1)CCCN2C(=O)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F 892406478 ZYKWWTSCHNSJCD-CABCVRRESA-N 387.361 3.935 30 50 GHEA CCOc1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3Cl)NC2=O)cc1 5214280 QKOBZCUICWCPNW-RHLNUJDMSA-N 387.892 3.903 30 50 GHEA CCOc1ccc(C(=O)C[C@H]2S/C(=N/c3ccc(C(C)=O)cc3)NC2=O)cc1 238937251 URUUFZLQMASNJQ-LJQANCHMSA-N 396.468 3.780 30 50 GHEA COc1ccccc1C(=O)Nc1cc(C#N)c2sc3ccccc3n2c1=O 9029271 RFDKAXZDRLAWFU-UHFFFAOYSA-N 375.409 3.647 30 50 GHEA C#CCCC1(CCC(=O)N2CCO[C@@H](c3cccc(C(F)(F)F)c3)C2)N=N1 952880834 MBMOBXXOZQSPKA-MRXNPFEDSA-N 379.382 3.961 30 50 GHEA COc1ccc(/C=N/N(C)c2cc(C)nc(-c3ccccc3O)n2)c(OC)c1 4697413 ULQFVKHYYGMLEX-LPYMAVHISA-N 378.432 3.645 30 50 GHEA C=CCOc1cccc(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)c1 12307886 JSANVVNCBULUEX-IBGZPJMESA-N 394.471 3.739 30 50 GHEA C=CCn1cc([C@@H]2C[C@H](NC(C)=O)C[C@H](c3ccc(F)c(OC)c3)O2)c(C)n1 65384188 CVQSCCABABSIIV-AHRSYUTCSA-N 387.455 3.623 30 50 GHEA Cn1cc([C@@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c2ccccc21 137050319 AVJVADVFLYYSHX-GMQQQROESA-N 385.427 3.687 30 50 GHEA CC1(C)OB([C@@]23CCN(C(=O)CCc4ccc5c(c4)CCO5)C[C@H]2C3)OC1(C)C 1776002910 LMRAPOBZRNFJRV-WZONZLPQSA-N 397.324 3.639 30 50 GHEA CC[C@]12COC(=O)N1CCN(CCC(C#N)(c1ccccc1)c1ccccc1)C2 1857689364 BODXKVMAOIITJI-QHCPKHFHSA-N 389.499 3.803 30 50 GHEA CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)ccc1O 726604 QYTVJXNUVXFQIC-FQEVSTJZSA-N 385.460 3.710 30 50 GHEA CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 1010251 AVQHHSWLXZSKBY-HXUWFJFHSA-N 377.419 3.827 30 50 GHEA CC1(C)OB(c2cc(OC(F)(F)F)cc3sc(S)nc23)OC1(C)C 170006651 ZFSSOPWCQJCJFP-UHFFFAOYSA-N 377.218 3.783 30 50 GHEA CC(C)(C)OC(=O)n1ncc2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc21 217047639 ZITVEVJPIQPYOD-UHFFFAOYSA-N 378.665 3.772 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(C)c(NC(=O)CN3CCCCC3)c2)N=N1 2325892592 SRKQCFVHJQOVLA-UHFFFAOYSA-N 395.507 3.714 30 50 GHEA Cn1ccnc1[C@H]1CCCN(C(=O)/C=C/c2cn(CCC#N)c3ccccc23)C1 225524936 QGKWZWLZOYUSQI-YXBWYFRISA-N 387.487 3.708 30 50 GHEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)ccc1O 4915673 RFKXHGQELLYRRT-GOEBONIOSA-N 381.403 3.544 30 50 GHEA CCN1C(=O)C[C@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1OC 4916529 ZABWEQQXTAHORZ-GLEDVZQVSA-N 397.500 3.984 30 50 GHEA N#Cc1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3F)CC2)nc1 95519627 ZOBYMRPCUSWMMZ-UHFFFAOYSA-N 378.373 3.870 30 50 GHEA Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)cc1 20130354 FALYANJBKWCKGZ-FYJGNVAPSA-N 388.309 3.615 30 50 GHEA C[C@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1cnccc1C#N 410901399 UPWSZIBEMIVWBS-YVEFUNNKSA-N 375.350 3.574 30 50 GHEA C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccccc1O 2854589 AZVNEBMZABFDAB-GOEBONIOSA-N 386.521 3.624 30 50 GHEA CCc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 4906679 NZRPOKBPRTWDSW-PGRDOPGGSA-N 395.499 3.939 30 50 GHEA biogenic C=CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3)no2)cc1 7781086 UHSCYEOPDHVINS-UHFFFAOYSA-N 379.416 3.582 30 50 GHEA CC/N=C(/O)c1ccc(C)c(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)N3C2=O)c1 328595418 URTBXJWRPZZBLA-ROUUACIJSA-N 377.444 3.992 30 50 GHEA C=CCCO[C@@H](C)C(=O)Nc1ccc(N2CCN(C(C)C)CC2)cc1OCC 170606062 PSNWBZFCTAYDLJ-SFHVURJKSA-N 389.540 3.535 30 50 GHEA C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1C 1123814 AKSDINAMWYOYPB-UHFFFAOYSA-N 378.501 3.848 30 50 GHEA C[C@H]1c2nnc(C3CCCC3)n2CCN1C(O)=Nc1cnc2c(c1)CCCC2 329252142 VGSHYEPGCHTYSB-AWEZNQCLSA-N 380.496 3.832 30 50 GHEA N#CCCCn1cc(C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21 443930086 REQUSSZZQJVJJD-UHFFFAOYSA-N 392.528 3.965 30 50 GHEA O=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3 1197341 ZVFUTTWUTZPNCL-CNHKJKLMSA-N 378.251 3.575 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br 19772430 JZKSLOWOXAHBDP-KRWDZBQOSA-N 390.277 3.980 30 50 GHEA C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1-c1ccccc1C 158137746 OWPKIEFFIAICEB-UHFFFAOYSA-N 389.488 3.708 30 50 GHEA C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 2864282 HYTFYJHGFSGRAP-UHFFFAOYSA-N 378.881 3.673 30 50 GHEA CC(=O)N(Cc1ccsc1)[C@H]1CC12CCN(c1c(C#N)cccc1C#N)CC2 368938883 PNIOUGGJCAAVLV-FQEVSTJZSA-N 390.512 3.899 30 50 GHEA COc1cccc(CN2CC3(CCN(Cc4ccccc4C#N)CC3)CC2=O)c1 77504838 VADMSQVJOHLNHA-UHFFFAOYSA-N 389.499 3.582 30 50 GHEA C[C@@H]1C[C@@H](C(=O)O)CN(C(=O)Nc2ccc(Oc3ccccc3)c(C#N)c2)C1 263174264 SMNTWDMVBSHOSZ-GDBMZVCRSA-N 379.416 3.925 30 50 GHEA Cc1nnc(CNC(=O)c2ccc(-c3nc4ccccc4c(C)c3C#N)cc2)o1 2100534328 CXQADVXWEIFZQJ-UHFFFAOYSA-N 383.411 3.703 30 50 GHEA Cc1cc(Cl)c2ncc(C#N)c(N[C@@H]3C[C@@H](Cn4ccnc4)C[C@H]3O)c2c1 2325785991 XHCFQEYJVZTYCL-FSPWUOQZSA-N 381.867 3.516 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccncc1 731910 QSAQQFRVWGWDSJ-UHFFFAOYSA-N 395.488 3.574 30 50 GHEA O=S(=O)(/N=C\N1CCCCC1)c1ccccc1-c1nnc(-c2ccccc2)o1 6167625 HAXRZRCATRFEPD-QNGOZBTKSA-N 396.472 3.607 30 50 GHEA C=CCN(C(=O)c1oc2c(Cl)cc(C)cc2c1C)[C@H]1CCS(=O)(=O)C1 11933769 FKZQJPNVSWBUCP-ZDUSSCGKSA-N 381.881 3.518 30 50 GHEA CCCCCCCCCCn1c(N[C@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C 2520853 JMBYYQXNCKLDAP-OAHLLOKOSA-N 377.533 3.774 30 50 GHEA COc1cccc(-c2nnc(S)n2/N=C/c2ccc(Br)s2)c1 6007353 QUJWECLFFPMCDE-LZYBPNLTSA-N 395.307 3.949 30 50 GHEA C[C@H](/N=C(/S)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 13545175 NJKJUYGXSLUQBD-AWEZNQCLSA-N 391.562 3.814 30 50 GHEA COCCn1cc([C@H]2[C@H](C/N=C(/O)CC(C)(C)C)CC(=O)N2C(C)(C)C)cn1 328605272 NBDYDXBNQIZZRO-HNAYVOBHSA-N 392.544 3.610 30 50 GHEA CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Br)cc1 705481 UQZBUENJCMSDKG-KRWDZBQOSA-N 386.245 3.934 30 50 GHEA COc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 1225958 OGQLKAIRVYEQDJ-QURGRASLSA-N 380.469 3.735 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccccn1 2351675 KDEMNLROMDLJLY-UHFFFAOYSA-N 379.489 3.819 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl 2909390 ZDTQFBIXGREMGW-AWEZNQCLSA-N 382.243 3.848 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)cc1OC 4914296 GQTZWRJYHSXPIE-RDJZCZTQSA-N 395.430 3.847 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccncc1 4993448 YEPQJPNQNULMBW-UHFFFAOYSA-N 397.529 3.979 30 50 GHEA Cc1ccc(C)c(-n2ncc(NS(=O)(=O)c3ccc(C#N)cc3F)c2C)c1 161792304 YQVDRYTZHIULLP-UHFFFAOYSA-N 384.436 3.609 30 50 GHEA C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCN2/C(O)=N/Cc2ccc(CN3CCCC3)cc2)C1 329478364 OQCNZKIOLOWCEZ-PVSGBFIBSA-N 399.579 3.958 30 50 GHEA C#CCCC1(CCC(=O)N2CCO[C@@H](c3cccc(OC(F)F)c3)C2)N=N1 952881511 OXLOVMIGSCZXIC-MRXNPFEDSA-N 377.391 3.544 30 50 GHEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 4911875 UWKSOACRIMXRFX-ZDUSSCGKSA-N 399.443 3.604 30 50 GHEA COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc3ccccc3c2)c1 17078447 JMNVDVWYRAOWHI-STZFKDTASA-N 384.457 3.560 30 50 GHEA C=CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(Cl)cc3)nc21 20605614 PXGHWMAHAKDTIJ-UHFFFAOYSA-N 387.848 3.747 30 50 GHEA CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 5238229 VDYXUIUATPLHDT-UHFFFAOYSA-N 390.468 3.602 30 50 GHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 19884675 IUDUQXDLFSDQSW-IBGZPJMESA-N 398.890 3.870 30 50 GHEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 846455 CXCOJZXINLOCOY-QGZVFWFLSA-N 380.425 3.794 30 50 GHEA CCc1ccc(/N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S2)cc1 1301104 HFKMLDQGTZTFSU-QGZVFWFLSA-N 383.473 3.506 30 50 GHEA CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCCCN2CCCC2=O)C1 4623000 OOYGZVDHVLEOMJ-UHFFFAOYSA-N 399.560 3.671 30 50 GHEA Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)c1 4907625 VJZLVQMHJOOOHH-UHFFFAOYSA-N 391.265 3.617 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(CC)CC(=C)C)C2 14536574 TULRXUNCBNJEGD-IBGZPJMESA-N 384.568 3.841 30 50 GHEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc4c(c3)OCO4)nc21 20615600 ANZGSDRVQBDQGV-UHFFFAOYSA-N 389.383 3.973 30 50 GHEA Cc1cc(NC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)nn1C1CCCCC1 297410218 NDNYDXLKLLIRLZ-GOSISDBHSA-N 394.479 3.649 30 50 GHEA C=CCC(CC=C)C(=O)N1CCC(N(C(=O)C(F)(F)F)c2cccnc2)CC1 864097005 YWHLDYBSXOEPRZ-UHFFFAOYSA-N 395.425 3.736 30 50 GHEA CC(C)C#CC(=O)N1CC[C@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1 952892306 CVCYFWFZGCKPMM-SFHVURJKSA-N 395.356 3.568 30 50 GHEA C=C[C@@](C)(CC)C(=O)N1CCC[C@@H](C2(NC(=O)COc3ccccc3)CC2)C1 1775998051 ZBFGWOPMZCUBIC-GCJKJVERSA-N 384.520 3.555 30 50 GHEA COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC 4520719 IAAJBLWBKUZNRT-OCCSQVGLSA-N 383.469 3.770 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccncc1 4907278 PJYDDKTYGASNKT-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 6812994 NPMGIUIWYAZFPD-FQEVSTJZSA-N 385.423 3.564 30 50 GHEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 4987448 CUKBETUWDQDPJQ-DLBZAZTESA-N 375.424 3.728 30 50 GHEA CSc1ccc2c(c1)CCN(/C(O)=N/c1nc(Cc3ccccc3)n[nH]1)C2 48135103 VNWTZVLINBVSRQ-UHFFFAOYSA-N 379.489 3.721 30 50 GHEA N#Cc1cccc(OCCCN2CCCC[C@H]2c2nnc(C3CCOCC3)o2)c1 277384354 IYXTZTLIAYKJLB-FQEVSTJZSA-N 396.491 3.831 30 50 GHEA COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)c(OC)c1OC 1209991 RPOONTYLVSDHLY-UDWIEESQSA-N 384.461 3.575 30 50 GHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C[C@H](C)c3ccccc3)CC2)C1=O 11966949 FCVHECJQEWSRPM-MBSDFSHPSA-N 383.536 3.779 30 50 GHEA Cc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 4402094 JDLYJCLJCUOJIW-CJLVFECKSA-N 379.512 3.607 30 50 GHEA CCc1cc(C#N)ccc1NC(=O)c1cccc(CN2CCC[C@@H](CO)C2)c1 67907830 ULRWVCWFHZZBGW-LJQANCHMSA-N 377.488 3.577 30 50 GHEA COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1C(O)=Nc1cccc(-c2nncn2C)c1 328604871 LQGUMEJIJSOGLF-XMSQKQJNSA-N 390.443 3.819 30 50 GHEA CC(C)(O)CCc1ccc(CN2CCN(Cc3ccccc3C#N)CC2)cc1 72421304 UWCPAKJDWARGER-UHFFFAOYSA-N 377.532 3.580 30 50 GHEA Cn1c(-c2ccccc2Cl)nc2cc(C(=O)N3CCC(C#N)CC3)cnc21 77340408 QPKSUMQTNCCWQS-UHFFFAOYSA-N 379.851 3.664 30 50 GHEA C/C(=N\NC1=NS(=O)(=O)c2ccccc21)C(c1ccccc1)c1ccccc1 222074778 PRHGGBMKPFTHAU-XQNSMLJCSA-N 389.480 3.933 30 50 GHEA CC(=O)N(Cc1ccsc1)[C@H]1CC12CCN(C(=O)C1(C#N)CCCC1)CC2 275863356 ZJAPOJBQNHKUFF-SFHVURJKSA-N 385.533 3.562 30 50 GHEA CC(C)(C#N)c1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCCC3)c2)cc1 71763830 CMYWXVGGILABTI-UHFFFAOYSA-N 398.484 3.637 30 50 GHEA C[C@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1cnccc1C#N 410901397 UPWSZIBEMIVWBS-SJCJKPOMSA-N 375.350 3.574 30 50 GHEA CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2C#N)cc1 1875329434 WCJTUGNEDXKMQS-HSZRJFAPSA-N 397.478 3.655 30 50 GHEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1)c1cccs1 1464350 DNCQLHXAVROTJT-MRXNPFEDSA-N 399.497 3.675 30 50 GHEA O=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1cccc([N+](=O)[O-])c1 5713890 PAHRJJUFQITQBB-UHFFFAOYSA-N 399.224 3.590 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)n1 72146851 LHESYJMORYNIRI-OAQYLSRUSA-N 389.547 3.670 30 50 GHEA C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCC(=O)O)c1ccnc2ccccc12 244774143 PONBXSSHHMVDIH-UOQCWDFBSA-N 394.471 3.580 30 50 GHEA COc1ccc(NC(=O)c2ccccc2[S@](=O)c2ccccc2C#N)cc1 4091217 ZCGMIZTTYUXOHF-MHZLTWQESA-N 376.437 3.986 30 50 GHEA CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccnc1 5923852 XZDULZDJCUGEQR-HNNXBMFYSA-N 396.516 3.868 30 50 GHEA C=CCNC(=O)c1sc2ncnc(NCCc3ccccc3OC)c2c1C 14998896 MJTKSTAFPRLPMC-UHFFFAOYSA-N 382.489 3.579 30 50 GHEA Cc1ccc(N2CCC[C@]3(CCCN3C(=O)c3ccc(C#N)cc3F)C2=O)cc1 2356137666 UPUTXSAFWRJLME-QHCPKHFHSA-N 391.446 3.808 30 50 GHEA C=CCN(CC=C)C(=O)c1sc2ncnc(NCCc3ccccn3)c2c1C 11790810 QEGQZIQLFDNLIH-UHFFFAOYSA-N 393.516 3.864 30 50 GHEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(Cc2ccnc(C(C)C)n2)C1 1857736109 LBJBIFNAVSMTKM-GOSISDBHSA-N 380.492 3.771 30 50 GHEA CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)c1C#N 869847 WPCHHEOOODQWDB-UHFFFAOYSA-N 382.411 3.833 30 50 GHEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 5800089 PEYKEZBOECAUAZ-HXUWFJFHSA-N 386.407 3.873 30 50 GHEA C=CCn1c(CN(C)Cc2cc(OC)ccc2O)nnc1SCC(=C)Cl 15069686 LJBXPZQHBCQCOP-UHFFFAOYSA-N 394.928 3.655 30 50 GHEA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 19772314 QIYDSOFICXGVMH-FQEVSTJZSA-N 399.487 3.956 30 50 GHEA COc1ccc(NC(=O)NC[C@@H]2CCCN(Cc3ccccc3)C2)cc1C#N 96131338 VPSYPRCOWADKSX-SFHVURJKSA-N 378.476 3.601 30 50 GHEA COCCOc1cccc(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1 96138871 JEQZKEGOSBZGEE-UHFFFAOYSA-N 379.460 3.801 30 50 GHEA C[C@@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1 1875254981 DXKKYXRSSLAAHW-CYBMUJFWSA-N 386.858 3.840 30 50 GHEA O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])ccc1Cl)CCCC3 1153223 FMBMUTRNJDTKCV-DNTJNYDQSA-N 388.836 3.781 30 50 GHEA C=CCn1c(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n[nH]c1=S 6262120 YMXMUDUAFNUULI-UHFFFAOYSA-N 391.547 3.596 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(OC)c1 8996174 VJBQULZMVJQNJA-IBGZPJMESA-N 375.424 3.827 30 50 GHEA CCN1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1 20470064 ALLMBDPDKQSKMJ-ZEELXFFVSA-N 391.423 3.516 30 50 GHEA C/C(=N\N=c1cc[nH]cc1Cl)c1ccc(S(=O)(=O)C2CCCC2)cc1 1875260979 AOZDBSFSAIZVEI-FYJGNVAPSA-N 377.897 3.709 30 50 GHEA N#CCSCC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl 192611595 UBNHOMGGYZNSKD-AWEZNQCLSA-N 386.304 3.570 30 50 GHEA COc1cc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)ccc1OC(C)=O 6055676 GQLCNTHAWLCMQA-RGVLZGJSSA-N 382.445 3.732 30 50 GHEA O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1cccc2ccccc12 16671334 RYJCLKOJLWAPJU-MEGCXXLRSA-N 375.453 3.710 30 50 GHEA CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)ccc1OC 100071911 VBWGEWAWXWJSEI-IBGZPJMESA-N 390.480 3.845 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1 2055431 NVKKDZYCXKEHGI-IBGZPJMESA-N 389.879 3.888 30 50 GHEA CCOC(=O)c1ccn(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)n1 2782768 ZPFDEOQLQBZYBU-UHFFFAOYSA-N 396.394 3.584 30 50 GHEA O/C(=N/C[C@@H]1CCCN1C1CCCCC1)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1 329377202 LYDACUKUNGPQBX-PWRODBHTSA-N 389.515 3.645 30 50 GHEA C[C@@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1cnccc1C#N 410901398 UPWSZIBEMIVWBS-SJKOYZFVSA-N 375.350 3.574 30 50 GHEA CNC(=O)CC1CCN(C(=O)c2cccc(-c3ccc(C#N)cc3C)c2)CC1 426440287 NSHBGKHFZFKIEE-UHFFFAOYSA-N 375.472 3.522 30 50 GHEA COc1c(F)cc(CN2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)cc1Cl 82114351 JLXQLHYDTRUIQF-ZDUSSCGKSA-N 387.842 3.597 30 50 GHEA N#CC1(C(=O)Nc2ccc3nc(Cc4ccc(F)cc4)[nH]c3c2)CCOCC1 864096732 DFFOKSSRSKPSHE-UHFFFAOYSA-N 378.407 3.552 30 50 GHEA N#Cc1ccc(N2CCC(C(=O)N(CC(F)F)c3ccc(F)cc3)CC2)nc1 1875263376 HYHLNNWGULASQD-UHFFFAOYSA-N 388.393 3.607 30 50 GHEA COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC(C)=O 1848443990 ADJNQMVLQKWECK-SOFGYWHQSA-N 386.400 3.542 30 50 GHEA C=CCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1nc2ccc(OCC)cc2s1 2893024 MJBMFCNREZVNOJ-LSDHHAIUSA-N 386.473 3.945 30 50 GHEA O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1 4737952 SGPMEJHHBSQUSX-CIAFOILYSA-N 398.386 3.651 30 50 GHEA CC(C)[Si](C#CCN1CCCCC1)(C#CCN1CCCCC1)c1ccccc1 169794438 CCHIRTFXCGFNGI-UHFFFAOYSA-N 392.663 3.809 30 50 GHEA C#CCCC1(CCC(=O)N2C[C@H](O)C[C@H]2c2ccc(C(F)(F)F)cc2)N=N1 2325891925 HPINYOXKMCEHRK-CVEARBPZSA-N 379.382 3.695 30 50 GHEA O=C(Nc1ccccc1)[C@@H]1CC(O)=N/C(=N\c2cc(Cl)cc(Cl)c2)N1 2241644 YULNVVLRRGHJMJ-AWEZNQCLSA-N 377.231 3.938 30 50 GHEA C=CCNC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1Cl 2904111 VUXJRERSDAWCDU-UHFFFAOYSA-N 380.835 3.694 30 50 GHEA Oc1cccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)c1 4673112 RPUOELWTBREXST-CJLVFECKSA-N 380.496 3.609 30 50 GHEA Cc1c([C@@H]2CCOC(C)(C)C2)nc(N)c(C#N)c1-c1ccccc1OCCO 67472772 GZGYWJYPVXOJTD-OAHLLOKOSA-N 381.476 3.555 30 50 GHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1OC 4914992 WBCUNGNROQLXJZ-NVXWUHKLSA-N 395.430 3.847 30 50 GHEA Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c([N+](=O)[O-])c1 6690877 IVGOGXMDRWYFBI-LBPRGKRZSA-N 385.445 3.979 30 50 GHEA CCCCc1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1 32577593 KHDMNRNWOVKWTB-UNOMPAQXSA-N 395.868 3.903 30 50 GHEA N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCC[C@H](C(F)(F)F)C1 172599252 XEAFMFHOZHGCOF-NSHDSACASA-N 386.317 3.540 30 50 GHEA Cn1ccnc1[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1coc(C#Cc2ccccc2)c1 2325786633 JVMLDUXKZDBSLW-NUZGMZIFSA-N 385.467 3.964 30 50 GHEA CCOc1c(O)ccc(/C=N\Nc2cccc(Br)c2)c1[N+](=O)[O-] 6402460 QEHXTCONNUFSHA-MFOYZWKCSA-N 380.198 3.908 30 50 GHEA CC1(C)CN(c2nc3c(c(C#N)c2C#N)CCCCCC3)C[C@]2(CCCOC2)O1 330069636 HKCMIJRZSDTXPY-QHCPKHFHSA-N 394.519 3.648 30 50 GHEA C=CC[C@@]1(C(=O)N2CCC(c3nccc(-c4ccccc4)n3)CC2)CCCN1 952894692 PNNOIWZDYIKYIV-QHCPKHFHSA-N 376.504 3.548 30 50 GHEA O=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(C(=O)O)c(F)c2F)c(F)c1F 1673813 CEBWCJILGIWCOV-UHFFFAOYSA-N 386.150 3.863 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 2896522 UOJPPSKUWZXYET-LJQANCHMSA-N 387.451 3.619 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)o1 19938560 RISFOFCLKFTHBV-KRWDZBQOSA-N 388.489 3.570 30 50 GHEA COc1cc(/C=C/C(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2c(c1)C[C@H](C)O2 109195750 UAKJPRFVUAIUSX-GFAPAMAISA-N 379.334 3.622 30 50 GHEA CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2F)cc1 936883 SSTQNNNJAKFOBB-HXUWFJFHSA-N 378.407 3.874 30 50 GHEA COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1OC 4914849 IUDMAOVUMADCNX-YOEHRIQHSA-N 395.430 3.847 30 50 GHEA COc1ccccc1NC(=O)/C(=N/Nc1ccc(Cl)c(Cl)c1)C(C)=O 5495232 JNADUMBLSXRHCV-CJLVFECKSA-N 380.231 3.998 30 50 GHEA O=C1N/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1cccc(C(F)(F)F)c1 5649734 HZEQUDKUOVXHIW-WPZNHYQYSA-N 393.390 3.575 30 50 GHEA Cc1cc(C)nc(N2CCC(N3CCC(C#N)(c4ccccc4)CC3)CC2)n1 95373985 QGQFRPMJUPRBGB-UHFFFAOYSA-N 375.520 3.620 30 50 GHEA N#Cc1ccc(NC(=O)N2CCC([C@H](O)CCc3ccccc3)CC2)c(F)c1 96164929 IDFHQFAAZSLKLV-OAQYLSRUSA-N 381.451 3.935 30 50 GHEA N#C[C@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccsc1 170623031 CZYZALWDOIZZNU-LBPRGKRZSA-N 378.335 3.812 30 50 GHEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(COc2cccc(C(C)=O)c2)[nH]n1 1565515197 HOGZVXZHQYPLAM-KXBFYZLASA-N 379.460 3.927 30 50 GHEA C[C@H](Cc1ccc(C#N)cc1)NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1 2325877122 JVVJYZYPUXWJGS-WZONZLPQSA-N 397.478 3.777 30 50 GHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC 100434609 IITJUZWHNJCPRI-LJQANCHMSA-N 385.460 3.625 30 50 GHEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 4915926 UBVJFZNRGDHUFW-UONOGXRCSA-N 383.469 3.857 30 50 GHEA O=C(O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 85385534 PCYMBWIMOZWEHC-BSBNDGSWSA-N 388.876 3.989 30 50 GHEA C=C(C)CN(C)Cc1ccc(OC)c(OC[C@H](O)CN(C)Cc2ccccc2)c1 12716260 IMABOIFELHXIBJ-JOCHJYFZSA-N 398.547 3.575 30 50 GHEA Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 12756239 LDIBIXDGOCQORN-CQSZACIVSA-N 389.879 3.722 30 50 GHEA Cc1ccc(/N=C2/S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C 18010319 WDKGBNLQMAVIFI-RSTPCFTMSA-N 395.528 3.614 30 50 GHEA C[C@@]12OC(=N)[C@@](C#N)([C@@H]1c1ccccc1)C(C#N)(C#N)[C@@H](c1cccc(F)c1)O2 138009748 HYQYXMBFHQUQBX-RMEPHLEKSA-N 386.386 3.948 30 50 GHEA C[C@H](NC(=O)c1cnc(Sc2nccn2C)c(Cl)c1)c1ccc(C#N)cc1 225531030 CESSFYRSWOLMOE-LBPRGKRZSA-N 397.891 3.982 30 50 GHEA C[C@H](c1ccc(C#N)cc1)N1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1 372852806 WIGFBLKLEYPGOX-YBOAYWMSSA-N 386.459 3.513 30 50 GHEA N#Cc1nccc(N2CCC[C@@H]2c2nc(-c3cccc(Br)c3)no2)n1 2325850832 IZHYBALAURSTJI-CYBMUJFWSA-N 397.236 3.502 30 50 GHEA CO[C@H]1CCCCC[C@H]1NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1 1776007496 GVRXTNXJHIVIGV-SJORKVTESA-N 380.338 3.602 30 50 GHEA C#CCCC1(CCNC(=O)CSc2nccn2-c2cccc(C)c2C)N=N1 2325893693 SRHINXFUZHUKJT-UHFFFAOYSA-N 381.505 3.663 30 50 GHEA COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 1152428 JQFVGYZOHUSEOL-ATVHPVEESA-N 397.452 3.857 30 50 GHEA C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(O)cc3)N2C1=S 1229894 IGGRWIKPTSTCDN-AZUAARDMSA-N 389.480 3.503 30 50 GHEA biogenic C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccccc2)c1 4724236 ZEIRSHLVEUPMOK-XQNSMLJCSA-N 393.468 3.641 30 50 GHEA CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccccc1O 12413064 WFTUZILCIHSAJF-XLNRJJMWSA-N 377.429 3.706 30 50 GHEA CC1(C)CC(=O)C(=CNc2ccc(-c3nnc4n3CCCCC4)cc2)C(=O)C1 170063715 OLOQJYYUOHCHQZ-UHFFFAOYSA-N 378.476 3.926 30 50 GHEA CCn1c(N=C(O)c2cnn3c2C[C@H](C/N=C(/C)O)CC3)nc2cc(F)ccc21 328602944 DGZRZQSTDQJRLJ-CYBMUJFWSA-N 398.442 3.567 30 50 GHEA O=C1C[C@H](/C(O)=N/[C@H]2CCCc3cn(C4CCCC4)nc32)CN1CC(F)(F)F 329535483 ZJQFYOHHICYFQM-ZFWWWQNUSA-N 398.429 3.743 30 50 GHEA CCOc1cc(C(=S)N2CCOCC2)ccc1OCc1ccccc1C#N 1049365 LEQXWIUYMRIGEA-UHFFFAOYSA-N 382.485 3.544 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccccc2F)cc1 4427216 VZYDVEJHTJUOQC-LJQANCHMSA-N 397.402 3.577 30 50 GHEA CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F 5445500 WNYOAAQALJSSLN-OAHLLOKOSA-N 390.208 3.796 30 50 GHEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 19774540 UOWFKCGIBGZCEK-OAQYLSRUSA-N 398.503 3.654 30 50 GHEA Cc1cc(Cl)ccc1NC(=O)CCCC(=O)[C@H]1C/C(=N/O)CC/C1=N/O 102308860 BNIJLZFNDIVPNP-DCFIOGCRSA-N 379.844 3.787 30 50 GHEA C=CCc1cc(CN2CCC([C@H](O)c3nccn3C)CC2)ccc1OC(C)C 820505587 DHMHRINMPNYSPQ-QFIPXVFZSA-N 383.536 3.881 30 50 GHEA COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1c1nc2ccccc2s1 849073 YYCLVRWXZGBNJM-KRWDZBQOSA-N 380.425 3.794 30 50 GHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1C[C@@H]31 239025401 BNGCXIRZEOVYLM-BUJXUYPKSA-N 392.842 3.987 30 50 GHEA CC[C@@H](C)[C@H](/N=C(/O)N1CCCC1)C(=O)N1CC2(CCOCC2)c2ccccc21 330076989 MRTQKEZRHHSTMU-XLIONFOSSA-N 399.535 3.506 30 50 GHEA Cc1cc(CNc2cnn(Cc3ccc(C#N)cc3)c2)nc(N2CCCCC2)n1 1875269402 RIMHVMCIKNVCPR-UHFFFAOYSA-N 387.491 3.504 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccnc1 718729 GIMADKBJTSPXFJ-UHFFFAOYSA-N 383.452 3.704 30 50 GHEA CC(=O)Nc1ccc(NC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1 1441382 LXZWHSOZJDVNHJ-UHFFFAOYSA-N 376.456 3.944 30 50 GHEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(C)cc1 10537082 KDSNNPHNGKEGIH-UHFFFAOYSA-N 383.473 3.730 30 50 GHEA O=C(O)c1ccccc1N/N=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1 12376582 BHXAINVLFOXUHI-GFMRDNFCSA-N 384.395 3.604 30 50 GHEA Cn1nccc1[C@@H]1OCC[C@H]1C(O)=Nc1cc2c(cc1Cl)OCCCO2 328633686 STSAQQWOPCQVEJ-PIGZYNQJSA-N 377.828 3.601 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@@H]3[C@H](CCCN3Cc3ccccc3)C2)N=N1 2325892648 VNVJGTULHINPMH-NHCUHLMSSA-N 378.520 3.855 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccco1 1129812 AMKHSLABELVSIU-SZNDQCEHSA-N 381.403 3.953 30 50 GHEA N#CCc1ccc([C@H](C#N)C(=O)CCCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 5714398 CEIFENKSILXOMH-IBGZPJMESA-N 390.399 3.646 30 50 GHEA COC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 71770718 ZJCWKMFNSUPXDJ-RGKMBJPFSA-N 398.499 3.769 30 50 GHEA N#Cc1cccnc1N1CCC[C@@H](CCC(=O)NCc2ccccc2Cl)C1 95507715 BAEUBFYRANJRGR-INIZCTEOSA-N 382.895 3.920 30 50 GHEA N#C[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1F 170623250 QWKVNDZWOTUTCQ-CQSZACIVSA-N 390.296 3.889 30 50 GHEA C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1-c1ccccc1F 194890517 BQDOTXQUZWCGRJ-UHFFFAOYSA-N 393.451 3.538 30 50 GHEA COc1ccc(Oc2nc(N3CCOCC3)nc(-c3ccccc3)c2C#N)cc1 2836864 FBXFQTBNCRKZTG-UHFFFAOYSA-N 388.427 3.653 30 50 GHEA N#Cc1cccnc1N1CCC[C@@H](C(=O)Nc2ccccc2Oc2cccnc2)C1 95529693 GICDENPKEGOHCA-GOSISDBHSA-N 399.454 3.996 30 50 GHEA CC1(C)OB([C@]23CCN(Cc4ccccc4N4CCOCC4)C[C@@H]2C3)OC1(C)C 1776002981 OYKSTHPWYYJLTM-CVDCTZTESA-N 398.356 3.581 30 50 GHEA C=CCNC(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1-c1ccc(OC)cc1 12470754 MGLNZZSIWSUYRD-HXUWFJFHSA-N 379.460 3.661 30 50 GHEA Cc1nnc(-c2cccc(-n3ccnc3-c3ccc(C#CCO)s3)c2)s1 71748587 IMCWULRELDFGRR-UHFFFAOYSA-N 378.482 3.772 30 50 GHEA N#Cc1c(N)sc2c1CCN(C(=O)[C@H](OC1CCCC1)c1ccccc1)C2 134628943 RCAMBPQBGBVEBL-LJQANCHMSA-N 381.501 3.787 30 50 GHEA O=S(=O)(O[C@@H]1C[C@@H]2[C@H]3[C@H]4[C@@H]5CC[C@@H]4[C@H]([C@H]52)[C@H]31)c1ccc(Br)cc1 245482277 BGHXOCMILMODDG-OWZBLRGUSA-N 395.318 3.691 30 50 GHEA C=CCOc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)OCC 2857927 WAHDJWQLBVDCRZ-FQEVSTJZSA-N 394.496 3.745 30 50 GHEA Cc1cc(-c2nn(C)c(Cl)c2-c2cc(-c3ccco3)nc(N)c2C#N)no1 71721614 DZMVBRAWJJUKOA-UHFFFAOYSA-N 380.795 3.813 30 50 GHEA C#CCCC1(CCC(=O)N2CCC[C@@H]2[C@H]2CCCN2Cc2ccccc2)N=N1 2325892557 RPRPMSDZIDAEHP-NHCUHLMSSA-N 378.520 3.998 30 50 GHEA Cc1c(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)on2)cnn1C 13641866 QBNQPWDTCRMNFU-UHFFFAOYSA-N 381.461 3.838 30 50 GHEA C[C@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C 71769974 PFQNFOUXMWTIHZ-ZNRYJCSXSA-N 395.337 3.966 30 50 GHEA CCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@@H](O)c1ccccc1 38148342 UYNCFCUHRNOSCN-GMAHTHKFSA-N 390.568 3.678 30 50 GHEA biogenic,in-vitro CCCn1ccnc1C(F)(F)/C(O)=N/[C@H]1CCN(c2ccc(Cl)cc2)C1=O 328594465 MBTAWJKROVENJK-AWEZNQCLSA-N 396.825 3.800 30 50 GHEA COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1 217635744 WSRSZHQBXMKXDL-OAHLLOKOSA-N 378.380 3.783 30 50 GHEA biogenic O=C(Nc1ccccc1)[C@H]1CC(O)=N/C(=N\c2cc(Cl)cc(Cl)c2)N1 2241643 YULNVVLRRGHJMJ-CQSZACIVSA-N 377.231 3.938 30 50 GHEA C=CCc1cc(CN2CCC[C@@]3(CCc4cnc(N(C)C)nc43)C2)ccc1OC 1704308066 FPJJAOXTDOTXLT-XMMPIXPASA-N 392.547 3.760 30 50 GHEA COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC 4520721 IAAJBLWBKUZNRT-JSGCOSHPSA-N 383.469 3.770 30 50 GHEA C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=O)c1ccccn1)c1ccnc2ccccc12 96029538 DKBSGEPCDLMFJP-MQQADFIWSA-N 398.510 3.997 30 50 GHEA in-vitro C=CCCC(=O)N1CCC2(CC1)CN(Cc1ccc(C(C)C)cc1)C[C@@H]2C(=O)O 1857690063 UQLVVJGILRXPJW-OAQYLSRUSA-N 398.547 3.901 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)c1 4986783 GDEXAYIAYNXKPQ-SUMWQHHRSA-N 395.430 3.847 30 50 GHEA O=C1N/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1cc(Cl)ccc1Cl 18209303 WMBTXTNRHXFSIY-UPWAIKHBSA-N 394.283 3.863 30 50 GHEA COc1ccc(Cl)cc1C#CCN1CCN(c2ccc(N(C)C)cc2)CC1 2325828999 XQJLJMYWMJDJIQ-UHFFFAOYSA-N 383.923 3.588 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccs1 20135401 XIELXDZRBKXPID-INIZCTEOSA-N 390.530 3.730 30 50 GHEA O=C[C@@H]1C[C@@H]2[C@@H]3[C@@H]1[C@@]1(Cl)C(Cl)(Cl)[C@@]3(Cl)[C@]3(Cl)[C@@H]2[C@@]13Cl 256498964 HCTWZIFNBBCVGM-VMBMQVRFSA-N 380.913 3.809 30 50 GHEA Cc1csc(N2CCC(C(=O)Nc3nc4c(cc3C#N)C[C@@H](C)CC4)CC2)n1 1875276302 YGJQFFCKOCUKGG-ZDUSSCGKSA-N 395.532 3.698 30 50 GHEA N#CCCn1cc(C(=O)NCc2cccnc2)c(-c2cccc3ccccc23)n1 1875254726 LEEOADPUWMXKCK-UHFFFAOYSA-N 381.439 3.942 30 50 GHEA Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)c1 1103739 XTLNLVPHCZXVRM-QNDYCBLQSA-N 393.512 3.762 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1ccncc1 778528 UUSQORCFGMLFTB-UHFFFAOYSA-N 379.489 3.819 30 50 GHEA Cc1nn([C@H](C)C(=O)Nc2sc3c(c2C#N)CCC3)cc1Br 2778989 WYQNTBMOMNRZTC-SECBINFHSA-N 379.283 3.576 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccccc1F 2844207 SHPJEAWNLKKNJO-RBZFPXEDSA-N 381.403 3.953 30 50 GHEA C[C@H]1C[C@H](C(=O)O)CN(C(=O)Nc2ccc(Oc3ccccc3)c(C#N)c2)C1 263174267 SMNTWDMVBSHOSZ-HOCLYGCPSA-N 379.416 3.925 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC(CCn2cccn2)CC1 827910686 UZVWKLNFUGTDRZ-UHFFFAOYSA-N 377.488 3.719 30 50 GHEA N#C[C@H]1CNCC12CC(C(=O)Nc1cc([C@H]3CC3(F)F)cc(C(F)(F)F)c1)C2 1875312785 AMNOSNFLJUTASM-HVMOVGKKSA-N 399.363 3.906 30 50 GHEA C#CCN(Cc1ccc(C)cc1)C(=O)[C@H](C(C)C)n1cc(Br)cn1 2325737531 DEYFOPJJJRECQD-SFHVURJKSA-N 388.309 3.813 30 50 GHEA 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(-c2ccc(Cl)cc2)o1 239025398 BNGCXIRZEOVYLM-LXJANLPBSA-N 392.842 3.987 30 50 GHEA C=CCN(CC=C)Cc1ccc(OC[C@H](O)CN(C)Cc2ccccc2)cc1 15062805 BRHHNBGIJOYTIW-HSZRJFAPSA-N 380.532 3.732 30 50 GHEA N#Cc1ccc(NC(=O)c2cccc(-n3cc(Br)cn3)c2)c(F)c1 127751225 SWQWOLTWCFHRSI-UHFFFAOYSA-N 385.196 3.898 30 50 GHEA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 5727983 VVKUFCARNBUAPK-HXUWFJFHSA-N 377.419 3.827 30 50 GHEA CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1ccccn1 13571465 GDVZNNUXEGUATE-IBGZPJMESA-N 387.443 3.978 30 50 GHEA C#CCOc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1 43761075 BPLWEWVTKSIHII-XDHOZWIPSA-N 388.290 3.782 30 50 GHEA CCOC(=O)C1=C(SCc2ccccc2)NC(=O)[C@@H](C#N)C12CCCCC2 100295709 VKAJPGBURVJVNI-MRXNPFEDSA-N 384.501 3.915 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)cc1 6819713 OQTSJHSNKBSIBP-YJBOKZPZSA-N 377.440 3.708 30 50 GHEA Cc1nccc(C2CCN(C(=O)c3ccc(-c4cc(C#N)ccn4)cc3)CC2)n1 426394562 JJCCUFPBRKEZSR-UHFFFAOYSA-N 383.455 3.739 30 50 GHEA C#CCCC1(CCC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cc3)C2)N=N1 952883053 VYXIPDLCAPYJEA-OAHLLOKOSA-N 378.398 3.756 30 50 GHEA C#CCCC1(CCC(=O)Nc2c(C(C)C)n(C)n(-c3ccccc3)c2=O)N=N1 2325891993 VLTXDPYDTKUXPI-UHFFFAOYSA-N 379.464 3.594 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)c1 4916385 NUUVYWIQEFFOFO-MAUKXSAKSA-N 377.440 3.708 30 50 GHEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)Cc1ccccc1F 328602174 AQWKTEFQGFXTGU-SYNHAJSKSA-N 389.471 3.724 30 50 GHEA C=CC[C@]1(C(=O)N2CCC(c3nccc(-c4ccccc4)n3)CC2)CCCN1 952894691 PNNOIWZDYIKYIV-HSZRJFAPSA-N 376.504 3.548 30 50 GHEA C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1Cl)CC(=O)N2 111971118 MSFKIAMSWGMJFA-JTQLQIEISA-N 382.272 3.829 30 50 GHEA COc1cccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])c1 2211710 SWUHUYRLXRSVKW-CEGJKDKLSA-N 381.417 3.698 30 50 GHEA O=[N+]([O-])c1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1 3914981 YOQPCWIXYUNEET-UHFFFAOYSA-N 394.343 3.779 30 50 GHEA investigational CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1 6784001 PBUPUPXXCKZOTB-HXUWFJFHSA-N 395.455 3.618 30 50 GHEA CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1 2751346 BXTIBMIKTUCMTQ-UHFFFAOYSA-N 394.394 3.915 30 50 GHEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 8969546 HWUJXFSNYBZNDQ-SFHVURJKSA-N 380.400 3.973 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1ccc(C)cc1)C2 14733408 CVXJJSBFCHJFFY-HXUWFJFHSA-N 392.547 3.651 30 50 GHEA N#Cc1c(N)sc2c1CCN(C(=O)[C@@H](OC1CCCC1)c1ccccc1)C2 134628917 RCAMBPQBGBVEBL-IBGZPJMESA-N 381.501 3.787 30 50 GHEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2ccccc2C(F)(F)F)ccc1F 286143816 ZBINFIMDOWOJRE-CXAGYDPISA-N 378.325 3.664 30 50 GHEA O=C(C1CCCC1)N1CSC[C@@H]1/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 330209593 HSDSTONDNCBOTQ-GUDVDZBRSA-N 388.533 3.812 30 50 GHEA CC(F)(F)C1(C(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)CCOCC1 1776003086 URONIPSDNOCHLY-XOBRGWDASA-N 399.287 3.523 30 50 GHEA Cc1noc([C@@H]2CCN(c3oc([C@@H]4C[C@@H]4c4cccc(F)c4)nc3C#N)C2)n1 1857798863 DGAVMQFIQHCRFO-FVQBIDKESA-N 379.395 3.642 30 50 GHEA COc1ccccc1NC(=O)OCC#CCOC(=O)Nc1ccccc1OC 1761768 DHQFFXQGIHKPIX-UHFFFAOYSA-N 384.388 3.504 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2F)nnc1-c1ccncc1 10677323 GJYREFWZBMMKHD-UHFFFAOYSA-N 383.452 3.704 30 50 GHEA Cc1nnc(/N=C(\O)[C@@H](C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 20706925 KZYXGQIOFWGDJT-LLVKDONJSA-N 399.442 3.664 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 100555616 NMCYKJNQQMGXSK-UTKZUKDTSA-N 381.472 3.685 30 50 GHEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 4915902 UBVJFZNRGDHUFW-KGLIPLIRSA-N 383.469 3.857 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1F)c1ccc(F)cc1 5595949 NZPFOQTZNTXTRP-KXBFYZLASA-N 399.393 3.722 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 753383 MTJXLPQKIVWXLG-IBGZPJMESA-N 397.471 3.640 30 50 GHEA N#Cc1ccccc1Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3 1428171 RGBLORKUDPNPOY-UHFFFAOYSA-N 376.416 3.516 30 50 GHEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)cc1 4059011 DWYONNROOHRNLD-KKJJZKEWSA-N 386.908 3.570 30 50 GHEA CN/C(=N\c1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O 6432241 PCAUXBZNWMSUIW-QGZVFWFLSA-N 385.464 3.715 30 50 GHEA C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1OC)C1=C(CCCC1=O)N2 6459062 ZESAMVXMAOGXJD-MRXNPFEDSA-N 395.484 3.621 30 50 GHEA C=CCCC(=O)N(CCCN(C)C)CC1CCN(C2Cc3ccccc3C2)CC1 12453239 PGIOCAUFNZGYJV-UHFFFAOYSA-N 397.607 3.612 30 50 GHEA O=[N+]([O-])c1ccc(/C=N/n2c(Cc3c[nH]c4ccccc34)n[nH]c2=S)cc1 40395730 RVXVSOOTCMKXEA-KEBDBYFISA-N 378.417 3.803 30 50 GHEA COc1cc(-c2cc(-c3ccc(O)cc3)c(C#N)c(N)n2)cc(OC)c1OC 67974510 BFRPJPIZDMIOLS-UHFFFAOYSA-N 377.400 3.601 30 50 GHEA CC(C)(O)C#Cc1cccc(C(=O)N2CCCC[C@H]2CCc2ccccn2)c1 952975290 SUBWOGUDMHGNOY-QFIPXVFZSA-N 376.500 3.832 30 50 GHEA Cc1cc(N2CCC3(CC2)C[C@H](O)C[C@H](c2ccccc2)O3)nc(C)c1C#N 2356161286 OEZOJDFIIGKPQS-TZIWHRDSSA-N 377.488 3.822 30 50 GHEA C=CCc1cc(CN2CCC(O)(c3cccnc3)CC2)cc(OCC)c1OC 823358206 FCTFWAFLVACRNR-UHFFFAOYSA-N 382.504 3.701 30 50 GHEA O=C(CC[C@H]1CCCN(CC#Cc2ccccc2)C1)NCc1ccccc1F 12093206 YVLVFAKYDPAXBC-OAQYLSRUSA-N 378.491 3.986 30 50 GHEA C=CCN(CC=C)C(=O)[C@@H]1CCCN(C2CCN(Cc3ccccc3)CC2)C1 15070801 FFYNQYIRXIDCCB-JOCHJYFZSA-N 381.564 3.564 30 50 GHEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(CC(C)(C)CN2CCCC2)C1 1857723251 XFDOINDENCEJSK-HXUWFJFHSA-N 385.552 3.780 30 50 GHEA C=CCOc1cc(OC)ccc1C(=O)N[C@@H](C)c1nc(Cc2ccccc2)no1 128971108 QVPUHRNVSYENOL-HNNXBMFYSA-N 393.443 3.725 30 50 GHEA CC(C)[C@H]1CN(Cc2cccc(C#N)c2)CCC(=O)N1Cc1ccc(F)cc1 71746689 HMTSCIRPEXJUTI-JOCHJYFZSA-N 379.479 3.956 30 50 GHEA BrC(=C\c1ccccc1)/C=N/N=c1\[nH]n2cnnc2c2ccccc12 1254776 PBRXLTJEULXKOU-MCXKGUMDSA-N 393.248 3.533 30 50 GHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 17145528 GXBYQDIATZSRJE-SFHVURJKSA-N 399.830 3.783 30 50 GHEA C[C@@H](Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 2325877121 JVVJYZYPUXWJGS-MBSDFSHPSA-N 397.478 3.777 30 50 GHEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1ccc(CN(C)S(C)(=O)=O)o1 55168020 YPFZCYKIHAVRAP-ROUUACIJSA-N 378.538 3.712 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 100555618 NMCYKJNQQMGXSK-DYESRHJHSA-N 381.472 3.685 30 50 GHEA C[C@@H]1C[C@@H]1C(O)=Nc1cccc(C(=O)N2CCC[C@@]3(CCCCO3)[C@H]2C#N)c1 328588104 TXGGNGFWQKAUAN-LRYKZCBQSA-N 381.476 3.998 30 50 GHEA OC(=Nc1cc(Cl)ccc1OC1CCCC1)c1cn([C@H]2CCOC2)nn1 330116699 VVNGLZPFTRPRCF-ZDUSSCGKSA-N 376.844 3.851 30 50 GHEA O=C(C1=C(Nc2ccccc2)c2ccccc2S(=O)(=O)N1)c1ccccc1 716094 SKIUFFVGBXNDNP-UHFFFAOYSA-N 376.437 3.642 30 50 GHEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 8465799 PEYKEZBOECAUAZ-FQEVSTJZSA-N 386.407 3.873 30 50 GHEA Cc1cccc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)n1 100735953 SHLSFXPCGYERKB-UHFFFAOYSA-N 382.471 3.698 30 50 GHEA CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\c3ccc(C)cc3)S2)cc1 1258632 CLCKEIKSNGLPIZ-QGZVFWFLSA-N 383.473 3.642 30 50 GHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1OC 4914998 WBCUNGNROQLXJZ-RDJZCZTQSA-N 395.430 3.847 30 50 GHEA O=C1N[C@@H](c2ccc(Br)cc2)C(C(=O)c2ccc(Cl)cc2)=C1O 5595920 LCZHUQHEYPPLFB-AWEZNQCLSA-N 392.636 3.968 30 50 GHEA Cc1n[nH]c(C)c1Cn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)cc1 67676353 LJNAPMCANNXADF-UHFFFAOYSA-N 382.467 3.949 30 50 GHEA COc1cccc(-c2cn[nH]c2C2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 67804135 DAFCNJLSFXTCHC-UHFFFAOYSA-N 386.455 3.977 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F 6786181 HDUZZVOHEGJDPF-QGZVFWFLSA-N 389.810 3.704 30 50 GHEA Cc1ccccc1/C=C1\SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O 13520859 JIMUPMLIZHOIBL-KPUGQTCVSA-N 399.453 3.844 30 50 GHEA N#C[C@@H](C(=O)CCc1csc2nc(C3CC3)cn12)c1nc2ccccc2[nH]1 2325730644 GZGBGEXEUASROX-AWEZNQCLSA-N 375.457 3.959 30 50 GHEA CC(C)c1ccc(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)cc1 4685111 WXZSSTWWEAYHPK-UHFFFAOYSA-N 391.265 3.815 30 50 GHEA O=C(O)C#CC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 725240663 UXOZOUXTITZOMW-UHFFFAOYSA-N 375.424 3.736 30 50 GHEA C=CCc1ccc(OCC(O)COc2ccc(CC=C)cc2OC)c(OC)c1 1155919 AOBWLQTUVOVOJC-UHFFFAOYSA-N 384.472 3.980 30 50 GHEA C=CCc1cc(Cl)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC 4845538 CTZGHJHFYRBBPT-UHFFFAOYSA-N 398.883 3.596 30 50 GHEA COc1ccccc1CN1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 8990538 JPFZRFYZHIHJTB-UHFFFAOYSA-N 377.469 3.531 30 50 GHEA OCC#Cc1ccc(CN2CCc3[nH]nc(/C=C/c4ccccc4)c3C2)s1 20773821 LOAMEJVDQPXXMK-DHZHZOJOSA-N 375.497 3.544 30 50 GHEA C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C 71769975 PFQNFOUXMWTIHZ-VTPPTGSRSA-N 395.337 3.966 30 50 GHEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCC[C@@H]2CCc2ccc(O)cc2)o1 1506409396 PRIIKUHIBGYLSV-GOSISDBHSA-N 381.472 3.735 30 50 GHEA CC(=O)Nc1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1 15968008 NIWUAQVURTZBQV-UHFFFAOYSA-N 393.468 3.893 30 50 GHEA OCCC#Cc1ccc(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)cc1 12299385 CFVIQXSBNAXQNY-FQEVSTJZSA-N 391.540 3.789 30 50 GHEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1O 4987327 FVEDVONQRVSCPX-DLBZAZTESA-N 377.440 3.714 30 50 GHEA N#C[C@@H](NC(=O)CC1(N2CCOCC2)CCCC1)c1cccc(Cl)c1Cl 172797476 YMPCHUJOIQWPCL-MRXNPFEDSA-N 396.318 3.709 30 50 GHEA N#Cc1ccc(C(=O)N2CCC(c3nccc(-c4ccc(F)cc4)n3)CC2)[nH]1 952894625 SLXPTWKQOCYTIB-UHFFFAOYSA-N 375.407 3.502 30 50 GHEA N#CCN(C1CCCC1)S(=O)(=O)c1cc(Cl)c(Br)cc1F 170606306 XQXHTMNBSXPSJK-UHFFFAOYSA-N 395.681 3.698 30 50 GHEA COc1cc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cn2)cc(OC)c1OC 5670101 FORLWSQGWASKIQ-UHFFFAOYSA-N 399.854 3.598 30 50 GHEA N#Cc1ccc(-n2nccc2NC(=O)Cc2ccc(F)c(Br)c2)cc1 112831753 PEETXETXEHIDRL-UHFFFAOYSA-N 399.223 3.827 30 50 GHEA OC(=Nc1cnc(C2CC2)nc1)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1 328602725 CMXQQKZIMLDYRR-ICSRJNTNSA-N 389.459 3.965 30 50 GHEA C#CCn1c(C(=O)NCc2cccc(Br)c2OC)cc2ccccc21 2325862208 MYUOGQKUPDZMES-UHFFFAOYSA-N 397.272 3.976 30 50 GHEA C#CCN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C1=O 1167715 LYYZWFPXEADCLH-MHWRWJLKSA-N 384.369 3.533 30 50 GHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 4820026 FAPLLIUMSCZXAJ-QGZVFWFLSA-N 391.814 3.913 30 50 GHEA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC#Cc2ccccc2)CC1 55167342 OQATUBZHBVVPBA-UHFFFAOYSA-N 391.511 3.935 30 50 GHEA C=CCCC(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55168744 CNTHPZOHHIULIA-IBGZPJMESA-N 395.469 3.785 30 50 GHEA C[C@@H]1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@@]1(C(=O)O)c1ccccc1 252678874 GZBLEGZPSIEDSO-BLVKFPJESA-N 398.375 3.723 30 50 GHEA O/C(=N/CC1(N2CCSCC2)CCCCC1)N[C@H]1CCCC12CCOCC2 328866582 ZULZUZXXVADKQK-SFHVURJKSA-N 395.613 3.591 30 50 GHEA O=C(CC/N=C(/O)[C@@H]1C[C@]12CCOc1ccc(Cl)cc12)N1CCCCC1 328608520 ZGDSPNGWNKTBJF-JXFKEZNVSA-N 376.884 3.739 30 50 GHEA CN(C)Cc1ccc([C@@H]2CCCN2C(=O)c2cccc(C#CC(C)(C)O)c2)cc1 1506396921 ZIZWOCUQOFYTCQ-QHCPKHFHSA-N 390.527 3.848 30 50 GHEA CC(C)(C)OC(=O)n1c(B2OC(C)(C)C(C)(C)O2)cc2cc([N+](=O)[O-])ccc21 1875389806 JNTBSPPUJLDEKJ-UHFFFAOYSA-N 388.229 3.632 30 50 GHEA Oc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccc(F)cc1 2207674 OMVNRMKMCUGTJL-QGMBQPNBSA-N 393.241 3.723 30 50 GHEA C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1nnc(CC)s1 12513315 HVGRQWLDVWIZJT-MTWLZLATSA-N 399.545 3.957 30 50 GHEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc([C@H](C)CC)cc2)ccc1O 17076992 JMNSRVQCVDHYLL-GNUZOCDUSA-N 376.478 3.617 30 50 GHEA Cn1c(NCc2cn(-c3cccc(Cl)c3Cl)nn2)nc2ccc(C#N)cc21 170597586 NCWWAXZHEJAVNE-UHFFFAOYSA-N 398.257 3.945 30 50 GHEA C[C@H](CNc1oc(-c2ccc(Cl)cc2Cl)nc1C#N)N1CCOCC1 1857800939 UBAXHVLHTDIVTQ-LLVKDONJSA-N 381.263 3.653 30 50 GHEA COCc1cc(C)nc(SCC(=O)Nc2cccc3cccnc23)c1C#N 1079398 PGKZHQFMAPOIQN-UHFFFAOYSA-N 378.457 3.687 30 50 GHEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc3c4c(cccc24)CC3)c2ccccc21 1163023 OVYOEQGDPDYTNY-VWLOTQADSA-N 383.447 3.932 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccn1 2379071 SPDLUGYNWNEVSQ-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA C[C@@H](NC(=O)c1cnc(Sc2nccn2C)c(Cl)c1)c1ccc(C#N)cc1 225531055 CESSFYRSWOLMOE-GFCCVEGCSA-N 397.891 3.982 30 50 GHEA Cc1ccc(S(=O)(=O)NN=C(C(=O)c2ccccc2)c2ccccc2)cc1 254912316 UKKUHNOVVHRCKS-UHFFFAOYSA-N 378.453 3.561 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccccn1 2522466 CLZBKEMSWMDHAX-UHFFFAOYSA-N 383.452 3.704 30 50 GHEA O=C(Cc1ccccc1)N1CCC[C@H](/N=C(/O)c2cccnc2C(F)(F)F)C1 328589598 YJNBMVJSUFIWSZ-HNNXBMFYSA-N 391.393 3.639 30 50 GHEA CC(C)NC(=O)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccccc13)C2=O 217886526 SNFLRWZSPNFMFB-UFFVCSGVSA-N 390.439 3.698 30 50 GHEA biogenic C=CCn1c(C)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc21 245227037 XJEYIBOJDACAPL-ONHMAROPSA-N 385.467 3.523 30 50 GHEA C[C@@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1ccc(-n2cncn2)cc1 827801467 ICLILJHRZNYJQB-MRXNPFEDSA-N 386.455 3.651 30 50 GHEA CN(Cc1ccc(C#CCO)s1)[C@H]1CCCN(CCCc2ccccc2)C1 19635420 KUOUITQZWORBSQ-NRFANRHFSA-N 382.573 3.621 30 50 GHEA O=S(=O)(N/N=C/c1cc(O)ccc1Cl)c1ccc(Cl)cc1Cl 2573715 QLVCWEBGSOHKGB-REZTVBANSA-N 379.652 3.665 30 50 GHEA Cc1ncnc(N2CCC3(CC2)C[C@@H]3c2nnc(-c3cccc(F)c3)o2)c1C#N 2325789408 OBNOJYRKNDCLFT-QGZVFWFLSA-N 390.422 3.620 30 50 GHEA N#Cc1cc(Oc2ccc(Br)cc2)c(N2CCOCC2)cc1C#N 991050 MDEGKURONNOVAE-UHFFFAOYSA-N 384.233 3.821 30 50 GHEA C=CCN1C(=O)NC(=O)/C(=C\c2cccc(OCc3ccccc3Cl)c2)C1=O 1206748 MSIFIRAWSUDMNB-SFQUDFHCSA-N 396.830 3.567 30 50 GHEA O=C1N/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1cccc(C(F)(F)F)c1 4339372 HZEQUDKUOVXHIW-GTQIFZCBSA-N 393.390 3.575 30 50 GHEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc2c(c1)OCO2 4943821 BNCGBTDVEKCTGQ-UHFFFAOYSA-N 377.400 3.602 30 50 GHEA O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(Br)cc1 230141516 LDHBXBLDGZQULU-ODCIPOBUSA-N 385.196 3.662 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 8742602 IAUGSUDSPPFIBD-HNNXBMFYSA-N 377.849 3.626 30 50 GHEA CCCn1ccnc1C(F)(F)/C(O)=N/[C@@H]1CCN(c2ccc(Cl)cc2)C1=O 328594466 MBTAWJKROVENJK-CQSZACIVSA-N 396.825 3.800 30 50 GHEA CC1(C(=O)N2CCCSCC2)CCN(c2ccc(Cl)cc2C#N)CC1 377166044 VLXGJVFWQYSUMH-UHFFFAOYSA-N 377.941 3.784 30 50 GHEA C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccc(C)o2)cc1 17081273 ZXPCKOZBAPCQHY-JCMHNJIXSA-N 397.456 3.543 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)cc1C 32575612 RCJKKXYVZLAQLK-NHDPSOOVSA-N 388.880 3.659 30 50 GHEA N/C(Cc1ccc(Cl)cc1)=N\OC(=O)COc1ccc(Br)cc1 5092876 WYTYQJHETYHEBC-UHFFFAOYSA-N 397.656 3.539 30 50 GHEA CC(C)(C)N/C(=N\S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 16286559 MJONYABOSUZTIA-UHFFFAOYSA-N 395.322 3.973 30 50 GHEA CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O 3000728 VUADKUWDBNWIQP-WDZFZDKYSA-N 396.446 3.642 30 50 GHEA C=CCc1cc(CN2CCC[C@]3(CCc4cnc(N(C)C)nc43)C2)ccc1OC 1704308065 FPJJAOXTDOTXLT-DEOSSOPVSA-N 392.547 3.760 30 50 GHEA COCc1cc(C)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)c1C#N 2860116 SRNCSJDNDJSGKT-UHFFFAOYSA-N 379.844 3.931 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(CC)CC(=C)C)C2 14536573 TULRXUNCBNJEGD-LJQANCHMSA-N 384.568 3.841 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Cl)c1)c1ccco1 798984 DWJSXKMCACRZHE-WMLDXEAASA-N 387.819 3.690 30 50 GHEA C=C(C)COc1cccc(C(=O)N(CCCn2ccnc2)Cc2cccnc2)c1 55167461 MQSRJFJKIRBOAW-UHFFFAOYSA-N 390.487 3.966 30 50 GHEA N#Cc1ccc(OC2CCN(C(=O)NC[C@@H]3CCCC3(F)F)CC2)c(F)c1 455381306 BBDKCNTUZUTBBM-AWEZNQCLSA-N 381.398 3.686 30 50 GHEA Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 5446331 MOXNJZXPFPKWSM-ICSRJNTNSA-N 377.440 3.752 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)cc1OC 4914307 GQTZWRJYHSXPIE-DOTOQJQBSA-N 395.430 3.847 30 50 GHEA Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(-c2ccncc2)n[nH]c1=S 5611806 DYPXGFTVAJPWLY-CIAFOILYSA-N 375.461 3.687 30 50 GHEA O=C(O)c1ccccc1-c1ccc(/C=N\Nc2ncc(F)c(N3CCCC3)n2)o1 226095125 QMFQSRBUUYCJRC-KSEXSDGBSA-N 395.394 3.620 30 50 GHEA CC1(C)OB([C@]23CCN(C(=O)Cc4c[nH]c5ccc(F)cc45)C[C@H]2C3)OC1(C)C 1776003271 YVQCHGILCHTXTG-QRQCRPRQSA-N 398.287 3.934 30 50 GHEA CCOc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(Cl)cc3)NC2=O)cc1 5214278 VGWHTYFBNXGJDS-RHLNUJDMSA-N 387.892 3.903 30 50 GHEA Sc1nnc(COc2ccccc2)n1/N=C/c1ccc(Br)s1 5650087 CWIZBFKPIGMFOD-LZYBPNLTSA-N 395.307 3.852 30 50 GHEA CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O/N=C(/C)SC 5855345 GMAUQNJOSOMMHI-JXAWBTAJSA-N 399.538 3.770 30 50 GHEA in-vitro C=CCC(=O)N1CCc2c(cnc(C)c2-c2noc([C@H]3CC34CCCC4)n2)C1 19885246 CTKOPNQVWPAMNO-QGZVFWFLSA-N 378.476 3.949 30 50 GHEA C=CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20109844 HNJDKDUNSXMTRL-UHFFFAOYSA-N 381.505 3.553 30 50 GHEA Cc1ncc(-c2cc(C(=O)N3CCC[C@H](C#N)C3)c3ccc(C)c(C)c3n2)cn1 63844297 IYEKHZDTOQEBSH-QGZVFWFLSA-N 385.471 3.993 30 50 GHEA C=CCc1ccc(C(=O)N2CCC[C@H](c3nccn3CCCN(C)C)C2)cc1 95530136 RSARDCPOXZWYGS-NRFANRHFSA-N 380.536 3.583 30 50 GHEA CC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)c2c(C)nc(S)c(C#N)c2C[C@]1(C)O 1857795503 RACNQDPTUCTMMR-GGPKGHCWSA-N 386.904 3.848 30 50 GHEA CN(C(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1)C1CCC1 888093215 JIMPOIBRGZNUKO-UHFFFAOYSA-N 387.281 3.851 30 50 GHEA CC1(C)OB(c2ccc3c(c2)CCN3C(=O)OCc2ccccc2)OC1(C)C 203820314 ZXNBGXGPMRTDFX-UHFFFAOYSA-N 379.265 3.685 30 50 GHEA CC(C)(C)c1nc(O)c2c(n1)[C@]1(CCCN(Cc3ccccc3C#N)C1)CC2 1857727859 CPQCGJGBEOUCDZ-HSZRJFAPSA-N 376.504 3.831 30 50 GHEA Cc1c(CCOC(=O)C23CCC(CC2)C3)sc[n+]1CC(=O)c1ccccc1 2947087 BOLKPELXDMYPMF-UHFFFAOYSA-N 384.521 3.893 30 50 GHEA C=C(C)CN(CC)C(=O)[C@@H]1CCCN(C2CCN(CCc3ccccc3)CC2)C1 12470547 LGGARGCTXAVARW-HSZRJFAPSA-N 397.607 3.830 30 50 GHEA Cc1noc([C@@H]2CCN(c3oc([C@H]4C[C@H]4c4cccc(F)c4)nc3C#N)C2)n1 1857798864 DGAVMQFIQHCRFO-KBMXLJTQSA-N 379.395 3.642 30 50 GHEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)NC1=S 635642 ZZJAJDSOJNKVCE-LDADJPATSA-N 393.512 3.524 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(C)c2)C2=C(CCCC2=O)N1 709903 LNGGVOLRPROADS-UWJYYQICSA-N 381.472 3.685 30 50 GHEA biogenic CCOC(=O)c1cccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)c1 1152456 DWNJOLFRJFYOJD-MDZDMXLPSA-N 385.416 3.698 30 50 GHEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1 5578611 JPEDRPITXUZAQU-QGZVFWFLSA-N 392.436 3.935 30 50 GHEA CC(C)(O)C#Cc1ccccc1/C(O)=N/[C@@H](CSCc1ccccc1)C(=O)O 82067930 LGCGKVYOFMVBLF-IBGZPJMESA-N 397.496 3.500 30 50 GHEA COc1ccc(C)cc1NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169955941 FOQMPHUMVGMHPN-UHFFFAOYSA-N 382.269 3.947 30 50 GHEA Cc1ccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C#N)cc2)c(C)c1 241231052 KROOCHHQSSZVTN-HJNYFJLDSA-N 376.456 3.685 30 50 GHEA Cc1cc(Cl)c2ncc(C#N)c(N3CCCN(Cc4cnn(C)c4)CC3)c2c1 328747488 PCJJCRMCBNGBAO-UHFFFAOYSA-N 394.910 3.514 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl 2055237 GVGGSZVESBMZFQ-IBGZPJMESA-N 389.879 3.888 30 50 GHEA C=CCN(Cc1ccccc1Cl)C(=O)Cn1nc(C)c2ccccc2c1=O 55243335 PIOYJXBFIGJWCL-UHFFFAOYSA-N 381.863 3.573 30 50 GHEA CC(=O)Nc1ccc(NC(=O)c2cccc(CN3CCC[C@H](C#N)C3)c2)cc1 67740393 GGHQOSIZGWWQLI-GOSISDBHSA-N 376.460 3.633 30 50 GHEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(O)cc1 100819808 COUZFTSZNBQEGY-LRWZUSMTSA-N 399.447 3.678 30 50 GHEA CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@@H]1c1cccc(OC)c1 1080028 ODOVRRLXVHBQDS-KNQAVFIVSA-N 390.439 3.799 30 50 GHEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(F)cc1 4736247 MBDOXYPRFVPOHQ-UHFFFAOYSA-N 389.481 3.766 30 50 GHEA C[C@H](Oc1cccc(Cl)c1)C(=O)O/N=C(\N)c1ccc(Br)cc1 4978616 IMEYZJZMKFFCGG-JTQLQIEISA-N 397.656 3.734 30 50 GHEA C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N\N=C\c1cccs1 5047028 YQBJJSPHFYJNRJ-OJYKYLQSSA-N 385.514 3.819 30 50 GHEA C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 12343732 NOKVFVFLAVUCJP-ATVHPVEESA-N 396.830 3.567 30 50 GHEA CC/C(=N/OC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)c1cccs1 12384038 QPEDNGNGJWSPCN-UNOMPAQXSA-N 377.418 3.580 30 50 GHEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 1076810 FNNDYLJDBBDCNQ-QGZVFWFLSA-N 392.274 3.504 30 50 GHEA C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(OC)cc4)nnc12)CCC3 1109419 VUUUACKGGJLAJX-UHFFFAOYSA-N 393.472 3.533 30 50 GHEA C=CCN(c1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1)S(C)(=O)=O 2890345 FCNMWWLWVHMYOT-UHFFFAOYSA-N 378.881 3.853 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1)c1ccccc1 6622656 KPWZCQQITRBHAG-FQEVSTJZSA-N 388.398 3.999 30 50 GHEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 6720301 BGAOLMZDTXASBZ-HXUWFJFHSA-N 388.471 3.719 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(Br)cc2)cc1 13130685 HKGHWOLADRHPHJ-INIZCTEOSA-N 386.245 3.966 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(F)c1)c1ccccc1 18183429 CKKCOHXJIBWQCT-IEBWSBKVSA-N 381.403 3.583 30 50 GHEA N#C[C@]1([C@H]2CC(=O)N(c3ccccc3)C2=O)CCCc2cc3c(nc21)CCCC3 170626082 UXOMHVGNHSCZDJ-CYFREDJKSA-N 385.467 3.638 30 50 GHEA CC(C)(O)C#Cc1cccc(C(=O)NCCCc2nc3cc(Cl)ccc3[nH]2)c1 222570834 CEOVWGZYURFMQS-UHFFFAOYSA-N 395.890 3.701 30 50 GHEA C[C@@H]1C[C@H](C(=O)O)CN(C(=O)Nc2ccc(Oc3ccccc3)c(C#N)c2)C1 263174268 SMNTWDMVBSHOSZ-ZBFHGGJFSA-N 379.416 3.925 30 50 GHEA C[C@H](/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2)C(C)(C)C 328602568 CCZYMCSXESHHHF-LSDHHAIUSA-N 383.496 3.585 30 50 GHEA CCC(CC)/C(O)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(CCOC)c1 328605891 PQVCWCMEFSZCJV-QFBILLFUSA-N 392.544 3.610 30 50 GHEA CCN(CC)C(=O)c1sc(NC(=O)[C@@]2(C)CC2(Cl)Cl)c(C#N)c1C 3613230 BPZMQUMZBQUUDC-OAHLLOKOSA-N 388.320 3.933 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1F)c1ccc(F)cc1 8553561 NZPFOQTZNTXTRP-BEFAXECRSA-N 399.393 3.722 30 50 GHEA COc1c(F)cc(CN2CC(=O)N(c3ccccc3C#N)C[C@H]2C)cc1Cl 82114349 JLXQLHYDTRUIQF-CYBMUJFWSA-N 387.842 3.597 30 50 GHEA C=CCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21 100602522 NBPGQOFZVWGZAG-UHFFFAOYSA-N 395.415 3.894 30 50 GHEA N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 252515846 OAQPGSCFDRDJSZ-BVBHFADKSA-N 398.466 3.603 30 50 GHEA N#CC1(c2ccccc2)CCN(C(=O)NC2CCN(C3CCCC3)CC2)CC1 584899159 LVXDFINPAFYOSK-UHFFFAOYSA-N 380.536 3.660 30 50 GHEA CC(C)(C)c1nc(O)c2c(n1)[C@@]1(CCCN(Cc3ccccc3C#N)C1)CC2 1857727860 CPQCGJGBEOUCDZ-QHCPKHFHSA-N 376.504 3.831 30 50 GHEA CO[C@@H](C)CN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccccc1 1875264888 SXMVRAXFHKCIEN-RBTROFNOSA-N 397.500 3.682 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)n1 72161526 ZIFJCCSIOHGFQT-OAQYLSRUSA-N 393.510 3.500 30 50 GHEA CCNC(=O)N1CCc2ccc(NC(=O)N[C@@H](CC#N)c3ccccc3)cc21 170600064 UCUMHEIBYIBBSK-SFHVURJKSA-N 377.448 3.555 30 50 GHEA Cc1ccc(NC(=O)CN2C(=O)/C(=N\Nc3ccccc3)c3ccccc32)cc1 4577809 IHILDJFAXCSOMP-ROMGYVFFSA-N 384.439 3.797 30 50 GHEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C/c2ccc3c(c2)OCO3)C1=O 1025828 IIABLAMILDIEAR-GZTJUZNOSA-N 395.436 3.959 30 50 GHEA COc1cc(C=O)ccc1OC(=O)c1cn(CCC#N)nc1-c1ccccc1 3355945 PEOGLNXQEQOXCV-UHFFFAOYSA-N 375.384 3.504 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccccc1O 4868595 XHPMDQYFVQGXGJ-UHFFFAOYSA-N 384.436 3.707 30 50 GHEA O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1Br)c1ccc2c(c1)OCO2 5067009 XXGYUMNBGDVJLP-WAYWQWQTSA-N 391.177 3.895 30 50 GHEA COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1 6006222 VDNMMESNAAMXPO-VCHYOVAHSA-N 389.278 3.887 30 50 GHEA O=[N+]([O-])c1ccc(N2CCN(/C(S)=N\Cc3ccc(Cl)cc3)CC2)cc1 13519170 CMXHWOZKOIRVKI-UHFFFAOYSA-N 390.896 3.856 30 50 GHEA N#Cc1ccc(NC(=O)CCN2CCCC[C@@H]2[C@@H]2CCCC[C@H]2O)cc1Cl 333078825 AJSNQICNJUKORH-DFQSSKMNSA-N 389.927 3.946 30 50 GHEA CS(=O)(=O)OC[C@@H]1C[N@@]1C(c1ccccc1)(c1ccccc1)c1ccccc1 1857775930 JBKFOXMTDCBVBA-LADGPHEKSA-N 393.508 3.639 30 50 GHEA C=CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccccc32)SC1=S 2834959 JNGONUILDYSEIG-ZCXUNETKSA-N 392.505 3.991 30 50 GHEA COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc([N+](=O)[O-])c2)cc1 3372297 VDAYIAPNOLILBR-UHFFFAOYSA-N 391.387 3.633 30 50 GHEA COc1cc(C#N)cc(I)c1OCc1ccccc1F 4813561 NAIIVXKMAZJQFN-UHFFFAOYSA-N 383.160 3.890 30 50 GHEA CCc1nc2cc(N=C(O)[C@H]3CCO[C@@H]3c3ccnn3CCCOC)ccc2o1 328607574 WMRNPQJTUMTZLD-YWZLYKJASA-N 398.463 3.989 30 50 GHEA COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1 4662515 MHWYTHCBCAVBEP-UHFFFAOYSA-N 383.517 3.969 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)cc1F 5900650 RQPKMIGITFUHAM-LJQANCHMSA-N 392.386 3.901 30 50 GHEA O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c2O/C(=C\c2cccnc2)C3=O)O1 218061329 IUIHTTQDGFSVKW-CNQPKBAFSA-N 385.375 3.844 30 50 GHEA biogenic Cc1nc(N2CCC[C@]3(CCc4c(O)nc(C5CC5)nc43)C2)c(C#N)c(C)c1C 1857707828 LMPMLWJNGNHCNR-QHCPKHFHSA-N 389.503 3.736 30 50 GHEA C#CCCC1(CCC(=O)N2CCCC[C@H]2CNC(=O)Nc2ccccc2)N=N1 2325891968 QUQYNEBXORYXOF-SFHVURJKSA-N 381.480 3.545 30 50 GHEA C#CCN1C(=O)S/C(=C/c2ccc(OC(C)C)c(Br)c2)C1=O 979784 NSNFTQDCDVEBCP-NTEUORMPSA-N 380.263 3.906 30 50 GHEA C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 4686714 UKEJYXUILDSITG-KRWDZBQOSA-N 376.338 3.540 30 50 GHEA N#Cc1c(NC(=O)[C@@H](c2ccccc2)N2CCOCC2)sc2c1CCCC2 19882329 BVIDDSFMQLHQTR-LJQANCHMSA-N 381.501 3.511 30 50 GHEA O=C(O)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 100912201 LRNDPGWGPMDXJW-UHFFFAOYSA-N 397.062 3.911 30 50 GHEA N#Cc1c(N)sc2c1CCN(c1cc(C(=O)OC3CCCCC3)ccn1)C2 170654092 UDKSQUDTUQAWNE-UHFFFAOYSA-N 382.489 3.649 30 50 GHEA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5nc(O)c(C#N)c(C#N)c5C[C@@]43C)[C@H]1CC[C@@H]2O 252441347 RONRYQJFHZPPMI-WZIIGELDSA-N 391.515 3.849 30 50 GHEA biogenic C[C@@H]1CCC[C@H](/N=C(/O)CN2CCN(C(=O)C[C@@H]3C[C@H]3c3ccccc3)CC2)C1 328879112 LGQUROKWWNXKEM-GBAJDQEWSA-N 397.563 3.860 30 50 GHEA CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CCC2 4062856 QWIXVEQLBBALQG-NRFANRHFSA-N 399.487 3.633 30 50 GHEA COC(=O)Cc1cccc(NC(=O)c2cc(C)n(-c3ccc(C#N)cc3)c2C)c1 122202278 MVIWEGSYBDPPEE-UHFFFAOYSA-N 387.439 3.934 30 50 GHEA N#C[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309653 DVDPJVLXKDRKAQ-ACESQOTJSA-N 391.430 3.879 30 50 GHEA Cc1cn(CC(=O)c2cn(CCC#N)c3ccccc23)cc(Br)c1=O 328591142 URSYAYITVRRFCE-UHFFFAOYSA-N 398.260 3.671 30 50 GHEA C#CCCC1(CCC(=O)N2CC3(CCOCC3)[C@@H]2c2cnn(CC(C)C)c2)N=N1 1875368747 NOHDJNKISVUSRX-FQEVSTJZSA-N 397.523 3.575 30 50 GHEA COc1ccc2c(c1)[C@@H](C)CN(C(=O)/C=C/c1ccc(OCC#N)cc1)CC2 2325700274 ICNQNOPSXSKUDA-HQWZXOHUSA-N 376.456 3.799 30 50 GHEA C[C@@H]1CCc2sc(NC(=O)[C@@H]3CC(Cl)=CC[C@@H]3C(=O)O)c(C#N)c2C1 4181104 ALGGPDBMSJBQIC-SUZMYJTESA-N 378.881 3.917 30 50 GHEA C=CCOc1cccc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3)no2)c1 5451746 HYNAZUOJTRLTHM-UHFFFAOYSA-N 379.416 3.582 30 50 GHEA C=CC(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 95681770 UMWCHHTXFDYJDZ-YFKPBYRVSA-N 398.168 3.570 30 50 GHEA COc1ccc(COc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)n2)cc1 169955910 ZDVJYHZQPWGILS-UHFFFAOYSA-N 375.661 3.622 30 50 GHEA Clc1ccc(-c2nnc3ccc(N/N=C/c4ccc5c(c4)OCO5)nn23)cc1 4625395 MFVKWDFGFAWLPL-UFFVCSGVSA-N 392.806 3.619 30 50 GHEA COc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1 253471793 ZWHCNFUCNWRONH-QZTJIDSGSA-N 393.233 3.798 30 50 GHEA CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)c(O)c1 5643975 ZGIJSKIHSUOPQA-CIAFOILYSA-N 385.468 3.807 30 50 GHEA N#CC1CCC(CNC(=O)c2cc(Br)cnc2OCC2CC2)CC1 329125069 XWOFWOGXQLEYJK-UHFFFAOYSA-N 392.297 3.693 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(F)c1 2776326 VWLUEOYTHQGITG-IBGZPJMESA-N 391.414 3.512 30 50 GHEA COCc1cc(C)nc(SCC(=O)Nc2nc3ccccc3s2)c1C#N 2875812 CLIMZBDWGVPPJP-UHFFFAOYSA-N 384.486 3.749 30 50 GHEA C=CCN(c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(C)(=O)=O 5050194 SZQDTGIWCJNLQZ-UHFFFAOYSA-N 398.406 3.910 30 50 GHEA C=CCn1c(CN(C)Cc2cc3ccccc3[nH]2)nnc1SC[C@@H]1CCCO1 14975247 QVIRMCVCAQSIQI-SFHVURJKSA-N 397.548 3.849 30 50 GHEA COc1ccc(C)cc1N=C(O)[C@H]1CCCN1S(=O)(=O)CC1CCCC1 330088035 UISOBXCPKRPRAV-QGZVFWFLSA-N 380.510 3.576 30 50 GHEA C=CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nc2ccc(OCC)cc2s1 2893026 MJBMFCNREZVNOJ-GJZGRUSLSA-N 386.473 3.945 30 50 GHEA C=CCn1c(CN(C)Cc2ccccn2)nnc1SCc1cccc(F)c1 14987960 ABVYWUDFXYJEEW-UHFFFAOYSA-N 383.496 3.923 30 50 GHEA N#Cc1ccc(CNC(=O)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)cc1F 455541890 NCENKLWQHDDKED-ZDUSSCGKSA-N 395.360 3.528 30 50 GHEA N#Cc1cc(-n2ccnc2-c2cccc3ncccc23)ccc1N1CCOCC1 1857688021 PNBXTWDUPVXYCA-UHFFFAOYSA-N 381.439 3.796 30 50 GHEA CC1(C)Cc2c(sc(NC(=O)[C@H]3CC(Cl)=CC[C@H]3C(=O)O)c2C#N)CO1 4181123 RNRTXPUGQROPJP-MNOVXSKESA-N 394.880 3.643 30 50 GHEA CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1OC)C1=C(CCCC1=O)N2 6355781 WAGBFJNWXCRKFH-MRXNPFEDSA-N 397.500 3.845 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cccnc1 13856345 CGTOTABJHGSHHK-UHFFFAOYSA-N 383.452 3.704 30 50 GHEA C=CCOc1cc(Cl)c(CN2CCC[C@H](C(=O)N3CCCC3)C2)cc1OC 820491557 OCIBWAWPCGKFSZ-INIZCTEOSA-N 392.927 3.748 30 50 GHEA CCc1ccsc1C(=O)NC1(C2CCN(c3ccncc3C#N)CC2)CC1 1775992676 UMBHEBDPDZXVFU-UHFFFAOYSA-N 380.517 3.756 30 50 GHEA COc1cc(NC(=O)CC[C@@H]2CCCN(c3cccc(C#N)n3)C2)cc(OC)c1 95510865 YHQWLWXJETZDRV-INIZCTEOSA-N 394.475 3.606 30 50 GHEA CCN(CC)c1ccc(C=Nn2c(S)nnc2-c2ccc(C)cc2)c(O)c1 244874710 XFZLAQRKKONWHG-UHFFFAOYSA-N 381.505 3.976 30 50 GHEA Cc1c(Cl)cccc1NC(=S)N/N=C/c1cccc(O[C@@H](C)C(=O)O)c1 1875324335 SUQOASFBAPFMAR-QDBSGRMGSA-N 391.880 3.821 30 50 GHEA C[C@H](NCc1cn(C)c2c(C#N)cnn12)c1cccc(NC(=O)c2ccccc2)c1 2325879784 ICNHWCKCHHDNGV-INIZCTEOSA-N 398.470 3.648 30 50 GHEA CC[C@@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2cc(C)ccc2C)ccc1=O 6767297 OIMCBNJLSFBHOA-NRFANRHFSA-N 386.455 3.989 30 50 GHEA COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CC(F)(F)C3)c2)c1 429230782 XZPGOMCCMGJKJN-UHFFFAOYSA-N 384.382 3.792 30 50 GHEA CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccn1 4632425 BPGKDICNLMPGEH-QGZVFWFLSA-N 386.473 3.537 30 50 GHEA O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4914770 HQEKYGZCMPZLOV-RHSMWYFYSA-N 380.375 3.738 30 50 GHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br 4912523 BXSKFMCQJKDMKF-LLVKDONJSA-N 378.266 3.704 30 50 GHEA Cc1ccc(CCC(=O)N(C)C2CC(Nc3ccc(C#N)nc3)C2)cc1Cl 1875338770 LMCPISRGODHRLN-UHFFFAOYSA-N 382.895 3.949 30 50 GHEA C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N/N=C/c1ccc(N(C)C)cc1 5737684 ABUPVSYYNNGBPA-UFWXILKJSA-N 392.528 3.815 30 50 GHEA C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccccc1 2859332 CKDZWVNWJMVNJJ-UHFFFAOYSA-N 378.501 3.582 30 50 GHEA Cc1c(C#N)c(NC(=O)CN2c3ccccc3C[C@@H]2C)n(C[C@H]2CCCO2)c1C 229675194 PVUSWTYKDNABPX-HNAYVOBHSA-N 392.503 3.545 30 50 GHEA COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1OC 4914859 IUDMAOVUMADCNX-WMLDXEAASA-N 395.430 3.847 30 50 GHEA Cc1cc(N(C)C)ccc1/C=N/n1c(C)nc2sc3c(c2c1=O)CCCC3 2071724 JJWUINDPRDDYQZ-WSDLNYQXSA-N 380.517 3.902 30 50 GHEA CCc1ccc(/N=C2\N=C(O)C[C@H](C(=O)Nc3ccc(Cl)c(F)c3)N2)cc1 1076801 KWLCMUQKHUGHQU-MRXNPFEDSA-N 388.830 3.986 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1 2337199 JFZQGHOZTCVJCI-UHFFFAOYSA-N 387.415 3.535 30 50 GHEA Cc1nn(C)c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Br 2782122 VOFGMAGNUHWGCJ-MRVPVSSYSA-N 393.310 3.801 30 50 GHEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2cccc(C(C)=O)c2)[nH]n1 12302094 HOGZVXZHQYPLAM-DNVCBOLYSA-N 379.460 3.927 30 50 GHEA COc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)c1 12314852 ZMQODXLKBQWDQY-JOCHJYFZSA-N 377.484 3.524 30 50 GHEA COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O 19637800 TUNLETNTEQAXQM-NRFANRHFSA-N 397.471 3.855 30 50 GHEA N#Cc1nccnc1-c1cccc(-c2ccn(CC(=O)Nc3ccccc3)n2)c1 20878236 YZVGNWPMAUAZJR-UHFFFAOYSA-N 380.411 3.517 30 50 GHEA N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 252515848 OAQPGSCFDRDJSZ-XGXHKWSGSA-N 398.466 3.603 30 50 GHEA C#CCCCC(=O)N1CCCc2ccc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc21 864096730 DEGWPOQTCOIRSN-GOSISDBHSA-N 397.519 3.889 30 50 GHEA N#Cc1ccccc1N1CCN(C2CCN(c3ccc(F)c(F)c3)CC2)CC1 1506418935 VAXGHZJKQVPEIC-UHFFFAOYSA-N 382.458 3.627 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1 2776327 VWLUEOYTHQGITG-LJQANCHMSA-N 391.414 3.512 30 50 GHEA O=C1CCCC2=C1[C@@H](c1cccnc1)n1nc(SCc3ccccc3)nc1N2 4194204 NRYYFPRTGMLJRM-LJQANCHMSA-N 389.484 3.987 30 50 GHEA CC(=O)N1CCC(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C#N)CC1 6726491 JEQCPYNJCQKNEJ-UHFFFAOYSA-N 385.464 3.931 30 50 GHEA CC(C)(O)C#Cc1ccc(CN[C@@H]2CCCN(Cc3ccccc3F)C2)s1 20781083 RFTUXUNMJWUANA-GOSISDBHSA-N 386.536 3.764 30 50 GHEA CCC#CCN1C[C@@H]2CN(C(=O)c3cnsc3)C[C@@]2(CCc2ccccc2)C1 1772708902 KTSPTEUEMJQSSD-FYYLOGMGSA-N 393.556 3.563 30 50 GHEA CC[C@@H]1c2ccsc2CCN1C(=O)C#CC1CC(NC(=O)OC(C)(C)C)C1 2325789936 XQMAWGUTTTUUIE-VMBOVVBDSA-N 388.533 3.891 30 50 GHEA C#CCCC1(CCC(=O)N2CCC[C@H](CNC(=O)Nc3cccc(F)c3)C2)N=N1 2325892267 GYDJUKXXYCIYOZ-MRXNPFEDSA-N 399.470 3.542 30 50 GHEA CCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c(C(=O)O)c2)C2=C1CCCC2=O 792229 RMMDSKRJSALMMA-UHFFFAOYSA-N 395.455 3.827 30 50 GHEA N#Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c(F)c1 1151109 NVBBPKOTLKMCSE-UHFFFAOYSA-N 378.234 3.967 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 19794451 ACTLPFXHNDIRFW-NRFANRHFSA-N 392.499 3.915 30 50 GHEA N#Cc1ccnc(N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)c1 95506314 HZGBLQIIQDIQPV-HNNXBMFYSA-N 384.430 3.544 30 50 GHEA C=C(C)Cn1c(SCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C 96019745 LOBMOVCRJXYFTN-UHFFFAOYSA-N 378.542 3.842 30 50 GHEA O=C(Nc1ccccc1O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 110347649 BZGKRAPRXYPKNS-NSHDSACASA-N 383.166 3.525 30 50 GHEA Cn1c(NC(=O)c2ccc(OCc3ccccc3)nc2)nc2c(C#N)cccc21 225607719 KBDNRVJVRICKBJ-UHFFFAOYSA-N 383.411 3.671 30 50 GHEA N#Cc1ccccc1CN1C[C@@H]2C[C@H]1CN2C(=O)c1occc1-c1ccccc1 1875346059 RISMIHYVVQEXDE-SFTDATJTSA-N 383.451 3.917 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccncc1 778522 HUKUVRAVFNDZQY-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 4502164 MUFQBISYZZOICJ-KRWDZBQOSA-N 377.440 3.885 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(Cl)cc2)cc1 9088769 LQSZHALSVVBQAU-SFHVURJKSA-N 385.847 3.609 30 50 GHEA C#Cc1ccc(C(=O)N2CC[C@]3(NC(=O)[C@H](CCCC)C(C)C)CCC[C@H]23)nc1 1775993265 YMBHTBXVOUPPNQ-NHCICSSKSA-N 395.547 3.779 30 50 GHEA CC(C)(C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)C1)c1ccc(C#N)c(Cl)c1 2325790125 PFAIERSGXZZQCO-GOSISDBHSA-N 395.890 3.520 30 50 GHEA C#CCCC1(CCC(=O)NC2(c3nc(O)cc(C4CC4)n3)CCCCC2)N=N1 2325892733 ZNLWBLQLIXAZGH-UHFFFAOYSA-N 381.480 3.691 30 50 GHEA COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)Cc1ccccc1F 328602171 AQWKTEFQGFXTGU-KNBMTAEXSA-N 389.471 3.724 30 50 GHEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)CC(C)C)nc2c1=O 72448382 GLPMOOVIAWOHQC-UHFFFAOYSA-N 398.894 3.730 30 50 GHEA N#Cc1ccc(C(=O)N2CCC(c3nccc(-c4cccc(F)c4)n3)CC2)[nH]1 952893978 PAFSDWBDXSYQCC-UHFFFAOYSA-N 375.407 3.502 30 50 GHEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 1004064 GILKOYGCUNXXMD-UHFFFAOYSA-N 387.530 3.858 30 50 GHEA COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccccc2F)n[nH]c1=S 6229615 ZSPXCOWXRWKDQY-KEBDBYFISA-N 388.424 3.655 30 50 GHEA C[C@@H]1Cc2c(sc(NC(=O)c3cn(C)nc3OCC(F)F)c2C#N)[C@@H](C)C1 1875312889 JHZGIBVAQOSVRN-UWVGGRQHSA-N 394.447 3.935 30 50 GHEA CC[C@H]1c2ccsc2CCN1C(=O)C#CC1CC(NC(=O)OC(C)(C)C)C1 2325789935 XQMAWGUTTTUUIE-DQPZFDDXSA-N 388.533 3.891 30 50 GHEA COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2c2ccc(C)cc2)c(OC)c1 4754978 CCSHTNKUOINPQD-PYQFKKROSA-N 383.473 3.871 30 50 GHEA CN1CCc2nc(/C=C/c3cccc(OCc4cccc(C#N)c4)c3)nc(O)c2C1 328589728 JPVJEGFOJJJCIV-CMDGGOBGSA-N 398.466 3.791 30 50 GHEA C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCC(=O)O)c1ccnc2ccccc12 244774142 PONBXSSHHMVDIH-PRLPJYAQSA-N 394.471 3.580 30 50 GHEA CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1 14693149 DOUKEKLEUAGITQ-UPWXJBBJSA-N 389.879 3.873 30 50 GHEA biogenic,in-vitro CC/N=C1/S/C(=C\c2cn(C(C)=O)nc2-c2ccc(F)cc2)C(=O)N1CC 1001492 INDPUCLTSZXUNJ-PMDYYOJLSA-N 386.452 3.661 30 50 GHEA COc1cc(/C=C/c2nc(C#N)c(N3CCC(C)CC3)o2)cc(OC)c1OC 4867120 FRJXOPBUOJQFSL-AATRIKPKSA-N 383.448 3.979 30 50 GHEA CC[C@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2cc(C)ccc2C)ccc1=O 6767299 OIMCBNJLSFBHOA-OAQYLSRUSA-N 386.455 3.989 30 50 GHEA N#Cc1ccc(NC(=O)CCN2CCCC[C@@H]2[C@H]2CCCC[C@H]2O)cc1Cl 333078826 AJSNQICNJUKORH-MISYRCLQSA-N 389.927 3.946 30 50 GHEA C=CCOc1ccc(CN2CCNC(=O)[C@H]2c2cccc(F)c2)cc1CC=C 820505687 UVAOOCCQHZQKGD-JOCHJYFZSA-N 380.463 3.792 30 50 GHEA N#Cc1ccc(C[C@@H](C#N)C(=O)NCC[C@H](c2ccccc2)N2CCCC2)cc1 1875300373 AUSVUDFGZCUZCB-XZOQPEGZSA-N 386.499 3.584 30 50 GHEA C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc(F)cc1 1167868 BLEGTGFAONHSKR-WOJGMQOQSA-N 396.418 3.712 30 50 GHEA C=CCSc1nnc([C@H]2CCCN(Cc3cccc(OCC)c3O)C2)n1C 14982785 VJVIRAPNZQBBDB-INIZCTEOSA-N 388.537 3.577 30 50 GHEA COc1cccc(/C=N/NC(N)=S)c1OCc1ccc(Cl)cc1Cl 5236854 REXVEKNSYUZWBX-DNTJNYDQSA-N 384.288 3.748 30 50 GHEA O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 6057164 UAGJUILNOJVUKV-DEDYPNTBSA-N 382.401 3.541 30 50 GHEA Cc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@H]1CC[C@](C)(C(=O)O)C1(C)C 17081053 IBJCDXKRRNMNMA-ZSVBHWRJSA-N 396.491 3.945 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(F)cc1)c1ccccc1 18067223 JPTOJUQUOPDZRR-PKOBYXMFSA-N 381.403 3.583 30 50 GHEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@@H]3C)nc2c1=O 72453564 QCAHEHLFISKBQD-AWEZNQCLSA-N 396.878 3.627 30 50 GHEA CC1(C)OB(c2cc(OC[C@H]3CCCCO3)cc(C(F)(F)F)c2)OC1(C)C 169936561 BMZHYBAXJQFTLD-OAHLLOKOSA-N 386.219 3.953 30 50 GHEA CC(C)(C)OC(=O)N1CC(Sc2ccccc2B2OC(C)(C)C(C)(C)O2)C1 170009923 NJTRZUPQELIOKB-UHFFFAOYSA-N 391.342 3.697 30 50 GHEA CC1(C)OB(C2=CCN(C(=O)C3CCC4(CC3)CC4(F)F)CC2)OC1(C)C 1776000153 DTSZCHDDQODTFG-UHFFFAOYSA-N 381.272 3.992 30 50 GHEA COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OC 1087514 SHZGOLGHZOUANR-UHFFFAOYSA-N 384.428 3.840 30 50 GHEA C[C@@]12OC(=N)[C@@](C#N)([C@H]1c1ccccc1)C(C#N)(C#N)[C@@H](c1cccc(F)c1)O2 6008170 HYQYXMBFHQUQBX-XHYAQGIWSA-N 386.386 3.948 30 50 GHEA O=C(C[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1)ON1C(=O)CCC1=O 334160558 HGNHINODJSRTMN-MRXNPFEDSA-N 375.783 3.608 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 632624 PEDLPMDMVMZDAK-HNNXBMFYSA-N 375.852 3.830 30 50 GHEA C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NC2(c3cccc(C#N)c3)CCC2)CC1=O 2325755682 ZAMSQXZOMVKKJT-PXNSSMCTSA-N 387.483 3.663 30 50 GHEA C#CCCC1(CCNC(=O)c2cccnc2SCc2c(C)noc2C)N=N1 2325890937 DXYRQHBSUAMUBT-UHFFFAOYSA-N 383.477 3.674 30 50 GHEA CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C#N)nc21 855551 ZZRAECUAWNOJJY-UHFFFAOYSA-N 388.456 3.602 30 50 GHEA Cc1c(C(=O)N(C)C)sc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1C#N 1002445 HGSJAJZNSUDSNI-LLVKDONJSA-N 391.880 3.689 30 50 GHEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 1010253 SIPQZILUKLFGTG-HXUWFJFHSA-N 377.419 3.827 30 50 GHEA O=C(/C=C/N1CCN(Cc2ccccc2F)CC1)c1cccc(OC(F)F)c1 20028583 WTFLCHABRJEECD-CMDGGOBGSA-N 390.405 3.941 30 50 GHEA CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)c1nnn(Cc2ccccc2)c1C 55226797 BSYQBKIFZKUPNZ-LJQANCHMSA-N 386.499 3.927 30 50 GHEA C=CCO[C@@H](C)C(=O)N[C@@H](c1ccccc1NC(=O)[C@@H](C)OCC=C)C(C)C 230189177 BOLLVIMQUOHYLV-FUHIMQAGSA-N 388.508 3.621 30 50 GHEA COc1ccc(C(=O)O/N=C(\c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1 1211680 KRAMDWRVYBZBEI-QOCHGBHMSA-N 377.356 3.608 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc1OC 4915416 WOWLOOQOCPXMGG-SJORKVTESA-N 377.440 3.708 30 50 GHEA CN(Cc1ccc(C#CCCO)cc1)[C@@H]1CCCN(CCc2ccccc2)C1 20212481 VLXANGHJFIZMRZ-RUZDIDTESA-N 376.544 3.559 30 50 GHEA COc1cc(OC)c2ncc(C#N)c(N[C@@H](C)Cc3c(C)nn(C)c3C)c2c1 225541473 WSIDYKDDYLWCLM-LBPRGKRZSA-N 379.464 3.517 30 50 GHEA CC(C)(C)c1nnc2sc(SCc3ccc(C#N)cc3Cl)nn2c1=O 438889271 GOFGYRIXWRKUPY-UHFFFAOYSA-N 391.909 3.661 30 50 GHEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(N3CC[C@@H](c4nc(C)no4)C3)o2)cc1 1857798901 FVTODXYNMZLGPN-HYVNUMGLSA-N 391.431 3.511 30 50 GHEA C#CCCC1(CCC(=O)Nc2cccc(-n3ncc(C(=O)OCC)c3C)c2)N=N1 2325894670 HFYUEKIOAGQGNI-UHFFFAOYSA-N 393.447 3.652 30 50 GHEA COCCOc1ccc(Cl)cc1C(=O)/N=C(\N)NC1CCCCCCC1 71775214 ZSXWHGQTQSPUSH-UHFFFAOYSA-N 381.904 3.523 30 50 GHEA N#Cc1cccc(C(=O)N2CCC3(CCC(=O)N(Cc4ccccc4)C3)CC2)c1 91966380 LWAPPPWEJNRRPA-UHFFFAOYSA-N 387.483 3.603 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1 4312154 NTORBLXJHPKBAW-SFHVURJKSA-N 384.501 3.587 30 50 GHEA Cc1ccccc1C[C@@]1(CO)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 12715557 UOUHPWBPTRVDLO-SANMLTNESA-N 391.555 3.935 30 50 GHEA C=CCn1c(CN(C)Cc2cc3ccccc3[nH]2)nnc1SC[C@H]1CCCO1 14975251 QVIRMCVCAQSIQI-GOSISDBHSA-N 397.548 3.849 30 50 GHEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 241776903 RTLGDWBESDTLFE-KNBMTAEXSA-N 387.480 3.542 30 50 GHEA Cn1cc(C#N)cc1C(=O)N1CCC[C@H](Cc2nc(C3CCCCCC3)no2)C1 371033254 SOCMJBZFBLJZEZ-MRXNPFEDSA-N 395.507 3.812 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 6786250 ZMRRRNBLMWKKNG-OAHLLOKOSA-N 396.226 3.811 30 50 GHEA O=C(C#Cc1ccccc1)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F 15064729 UTDDMILKVSJZLJ-IBGZPJMESA-N 377.394 3.696 30 50 GHEA O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@H](c1cccnc1)n1ncnc1N2 18219451 YUDHMRPYNIRIDX-LIRRHRJNSA-N 377.835 3.742 30 50 GHEA COc1cccc([C@@H]2c3c(C)[nH]c(=S)c(C#N)c3C[C@](C)(O)[C@H]2C(C)=O)c1 223883310 KQWXTPOCQXAJOE-DYXWJJEUSA-N 382.485 3.577 30 50 GHEA C=CCOc1cccc(NC(=O)C(=O)NC(C)(C)Cc2ccccc2Cl)c1 408512836 ZCNZZCGWQNFJQF-UHFFFAOYSA-N 386.879 3.981 30 50 GHEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O 1151583 YNFGXAZDPPBOGJ-LICLKQGHSA-N 381.413 3.672 30 50 GHEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cccnc2)C1=O 4608503 VSESRUQHJCSXPN-GDNBJRDFSA-N 397.412 3.533 30 50 GHEA C=C(C)CN(CC)[C@@H]1CCc2c(sc3ncn(Cc4ccncc4)c(=O)c23)C1 12190186 XLSUPYVCZYFVHM-QGZVFWFLSA-N 394.544 3.657 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(Cl)cc2c1=O 19720115 JTZKILTYPNEPCS-SFHVURJKSA-N 399.830 3.587 30 50 GHEA biogenic,in-vitro COc1ccc(-c2nnc(S)n2N=Cc2ccccc2Br)cc1 252429419 MBFDEURHFRSBLY-UHFFFAOYSA-N 389.278 3.887 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(=O)n(Cc3ccc(Cl)cc3)c2)N=N1 2325886757 HVQDGJKPYHOELX-UHFFFAOYSA-N 382.851 3.844 30 50 GHEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2c[nH]c3ccccc23)cc1 6876033 FIUNAXYNQXXTLM-CIAFOILYSA-N 378.461 3.691 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 17080100 QUHFQQMZNUOMMT-CRAIPNDOSA-N 392.411 3.608 30 50 GHEA C=CCOc1ccccc1CN(CC)C(=O)[C@@H]1CC(=O)Nc2ccc(OC)cc21 55576386 VUCPXVPAVDURHO-LJQANCHMSA-N 394.471 3.735 30 50 GHEA CCn1cc(CN2CCN(c3ccccc3-c3ccccc3)C(=O)C2)cc1C#N 82083500 NVCJKAPPKVPECE-UHFFFAOYSA-N 384.483 3.895 30 50 GHEA C[C@@H](C(O)=Nc1sc2c(c1C#N)CCC2)N1CC[C@H](c2nc(C3CC3)no2)C1 328952639 CZUSUAQBZOAMIS-AAEUAGOBSA-N 397.504 3.835 30 50 GHEA C=CCn1cc(-c2c(-c3ccccc3)ncn2CC(=O)Nc2nccs2)cn1 65394300 BHBQCGBWJTVNLV-UHFFFAOYSA-N 390.472 3.695 30 50 GHEA Cc1ccc(C#N)c(N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)n1 71589443 COIMVYRKZWOURC-HXUWFJFHSA-N 380.467 3.664 30 50 GHEA Cc1cc(C)c2ccc(C(=O)N3CC(=O)N(c4ccccc4C#N)C[C@H]3C)cc2n1 82146727 ULNWYKSVKNIHHI-QGZVFWFLSA-N 398.466 3.601 30 50 GHEA C=CCCC(=O)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 11913408 DHYPVOSKLKTPED-UHFFFAOYSA-N 397.479 3.676 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1ccccc1C)C2 14755181 LLDVEPDAVUZDDD-FQEVSTJZSA-N 392.547 3.651 30 50 GHEA N#Cc1c(F)cccc1NC(=O)c1cn(-c2ccc(Br)cc2)cn1 121664701 OBQNJDDPFTUMSN-UHFFFAOYSA-N 385.196 3.898 30 50 GHEA C=C(C)C(C)(C)C(=O)N1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 1875395319 APKFSZQSKFAPHL-UHFFFAOYSA-N 390.549 3.780 30 50 GHEA C=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1nc2ccc(OCC)cc2s1 2893025 MJBMFCNREZVNOJ-HUUCEWRRSA-N 386.473 3.945 30 50 GHEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc(O)c1 18166898 DECJQFKAVCPBIM-GLEDVZQVSA-N 395.484 3.847 30 50 GHEA CNC(=O)O[C@H]1C=CC(=O)[C@@](C)(C2c3ccccc3CCc3ccccc32)O1 71769419 KMYOAEZBRNOQEI-OFNKIYASSA-N 377.440 3.513 30 50 GHEA Cc1csc([C@]2(C#N)Cc3c(C)nn(-c4ccccc4)c3N3CCC[C@H]32)n1 230101480 LGJDYISNVARYCT-RXVVDRJESA-N 375.501 3.932 30 50 GHEA Cc1nsc(N2CC[C@H]3[C@H](CCCN3C(=O)c3cccc(F)c3C)C2)c1C#N 1775998156 UDTCTWKYFPKXHC-BEFAXECRSA-N 398.507 3.902 30 50 GHEA N#C[C@@H]1CNCC12CC(C(=O)Nc1cc([C@H]3CC3(F)F)cc(C(F)(F)F)c1)C2 1875312787 AMNOSNFLJUTASM-SMEZXHCQSA-N 399.363 3.906 30 50 GHEA O=C(/C=C/C=C/c1ccccc1)C[C@]1(O)C(=O)Nc2ccc(Br)cc21 2087682 CQIGURIVHUVBSH-DXVALISGSA-N 398.256 3.818 30 50 GHEA biogenic N#Cc1ccc(OC(=O)C[C@@H](NC(=O)C(F)(F)F)c2ccc(Cl)cc2)cc1 5894028 QBGUAENJBIHKNN-OAHLLOKOSA-N 396.752 3.927 30 50 GHEA CC(C)Oc1cccc([C@@H]2NN[C@H](S)N2/N=C/c2c[nH]c3ccccc23)c1 19171139 YRGSNLVBEKDFTA-JVFQJLJGSA-N 381.505 3.611 30 50 GHEA Cc1cccc(-c2n[nH]c(/N=C(\O)N3CCOc4ccc(Cl)cc4C3)n2)c1 23379517 RGIALMPBQBJHRC-UHFFFAOYSA-N 383.839 3.874 30 50 GHEA N#Cc1cccc(N2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)n1 95520643 JQQSTCFFWJOSDB-KRWDZBQOSA-N 399.454 3.996 30 50 GHEA Oc1ccccc1/C=N/Nc1cc(N2CCCCC2)nc(N2CCCCC2)n1 4119295 IUPTXUQBTNVZAG-CJLVFECKSA-N 380.496 3.609 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1 13123422 CEDKCTCJDIRMEK-HXUWFJFHSA-N 385.423 3.564 30 50 GHEA O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc3nsnc23)c1O 23550076 KIESARPOKYJLGW-GIDUJCDVSA-N 379.195 3.818 30 50 GHEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(SC)cc1 217910405 FMQBOXWZNKMYGD-MRXNPFEDSA-N 382.437 3.947 30 50 GHEA biogenic N#Cc1ccc(CNC(=O)N2CC[C@@H](C(F)(F)F)C3(CCOCC3)C2)cc1F 333877537 QTTSGCGOACJAJA-MRXNPFEDSA-N 399.388 3.588 30 50 GHEA CC(C)C#CC(=O)N1CC[C@@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1 952892302 CVCYFWFZGCKPMM-GOSISDBHSA-N 395.356 3.568 30 50 GHEA CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C 2230310 QEIBIGFSMNIDAA-UHFFFAOYSA-N 380.558 3.922 30 50 GHEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)ccc1O 4915644 RFKXHGQELLYRRT-ZBFHGGJFSA-N 381.403 3.544 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)CCn1cnc2ccccc21 55211714 DLLXYQIOKGLFOZ-UHFFFAOYSA-N 387.443 3.691 30 50 GHEA CCc1cc(C#N)ccc1NC(=O)c1cccc(CN2CCC[C@H](CO)C2)c1 67907829 ULRWVCWFHZZBGW-IBGZPJMESA-N 377.488 3.577 30 50 GHEA COc1ccc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1 253471796 ZWHCNFUCNWRONH-ROUUACIJSA-N 393.233 3.798 30 50 GHEA Cc1cccc(C2(C/N=C(/O)NC3CCN(C(=O)C4CC4)CC3)CCCC2)c1 328841334 ORMCKDNXXSGQQE-UHFFFAOYSA-N 383.536 3.711 30 50 GHEA CC1(C)OB([C@@]23CCN(C(=O)C4(c5cccnc5)CCCC4)C[C@H]2C3)OC1(C)C 1776003126 WGITWOXOVYVCLI-WZONZLPQSA-N 396.340 3.978 30 50 GHEA O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 4914793 GFINPXOJNAXWKI-RHSMWYFYSA-N 380.375 3.738 30 50 GHEA Cc1cc(C)c(C#N)c(-c2cccc(C(=O)N[C@@H](C)c3nc(C4CC4)no3)c2)n1 426381462 NYFXFLCRGKICAV-AWEZNQCLSA-N 387.443 3.989 30 50 GHEA CCOC(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1 5461470 QJUFUNSSZBIHLE-GIJQJNRQSA-N 393.193 3.990 30 50 GHEA CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccc(Br)cc1)O2 138628681 PJDMWSIYHHJOAQ-RNBONZGASA-N 399.248 3.814 30 50 GHEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1 225495775 VLGGNWAJZSEKJJ-SJCJKPOMSA-N 380.275 3.890 30 50 GHEA COc1cc(OC)c(/C=N/Nc2ccccc2[N+](=O)[O-])cc1Br 4551388 WREYZRFGAJTTHT-RQZCQDPDSA-N 380.198 3.821 30 50 GHEA CN1/C(=N/[C@@H](CO)Cc2ccccc2)N[C@@H](c2ccccc2)[C@@H]1c1ccccc1 96330644 MVELGMCOBCPIED-SGNDLWITSA-N 385.511 3.964 30 50 GHEA in-vitro N#Cc1ccc(NC[C@H]2CC[C@H](CNC(=O)c3ccc4c(c3)CCO4)CC2)cn1 1875338802 MLKYEXIUYUAQJV-QAQDUYKDSA-N 390.487 3.536 30 50 GHEA O=C(ON1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1 799130 CWUJZPKTZMBEEW-UJKMTWAASA-N 395.414 3.651 30 50 GHEA C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 3874884 JUVIOZPCNVVQFO-DQLDELGASA-N 394.423 3.703 30 50 GHEA biogenic,in-vitro C[C@H](CCc1ccco1)NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 230011067 SSCYZNWHTIRQSX-MVUKSYFRSA-N 387.520 3.717 30 50 GHEA biogenic C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5nc(O)c(C#N)c(C#N)c5C[C@@]43C)[C@@H]1CC[C@H]2O 252441345 RONRYQJFHZPPMI-BPZLPIDASA-N 391.515 3.849 30 50 GHEA biogenic C#CCCC1(CCC(=O)N2C[C@@H](CC(=O)N(C)C)c3cc(Cl)ccc32)N=N1 952879623 FUVAKNCXWZAOMD-CQSZACIVSA-N 386.883 3.604 30 50 GHEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccncc2)C1=O 4607704 WMYYRMBLFHAUOP-PTNGSMBKSA-N 397.412 3.533 30 50 GHEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(N(C)C)cc2)cc1OC 4869706 FUFZIJJVIKYKMB-UDWIEESQSA-N 383.477 3.573 30 50 GHEA C=C(C)CC[C@@H](C)N1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1 11938637 WPLBDFLWSRYDLC-HXUWFJFHSA-N 398.595 3.619 30 50 GHEA CO[C@H](C)CN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccccc1 1875264886 SXMVRAXFHKCIEN-LWQJYFAASA-N 397.500 3.682 30 50 GHEA COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1ccccn1 6786989 MGGIOTRMSFZSAE-SFHVURJKSA-N 392.436 3.935 30 50 GHEA C=CCc1cc(CN2C[C@@H]3CC[C@H]2CN(C(=O)c2ccncc2)C3)ccc1OC 1565508470 WUIJIMOSMHTVNG-UGKGYDQZSA-N 391.515 3.555 30 50 GHEA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5ccccc5C4)[C@H]3[C@H]3O[C@]132 1772492786 YRYDGSXOQSVDAV-VBUKXMRKSA-N 381.516 3.570 30 50 GHEA CC(=O)Nc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 4733540 RLSQEDWLWFKNDG-UHFFFAOYSA-N 389.455 3.834 30 50 GHEA Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1[N+](=O)[O-] 4833105 KFGODMANOMKHQZ-IAGOWNOFSA-N 376.412 3.908 30 50 GHEA C=CCSC1=N/C(=C\c2ccc(I)o2)C(=O)S1 4845277 CPIXCKPWYCXYHT-VURMDHGXSA-N 377.228 3.774 30 50 GHEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 4914959 LXBUADYSFQVKQU-AEFFLSMTSA-N 393.414 3.617 30 50 GHEA Cc1ccc(CN2CCC(CN(C)Cc3ccc(C#CCCO)cc3)CC2)o1 12304214 LAMFMIFJSKIAJS-UHFFFAOYSA-N 380.532 3.666 30 50 GHEA N#Cc1cccc(N2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)n1 67822104 AJNQYZFFBQHGQS-UHFFFAOYSA-N 375.394 3.794 30 50 GHEA COc1ccc(-c2csc(C3=C(N)N(C[C@H]4C[C@H]5C=C[C@H]4C5)CC3=O)n2)cc1 225422378 UCWRTPKRLIEUJB-CWRNSKLLSA-N 393.512 3.543 30 50 GHEA CNC(=O)c1ccc([C@@H]2CCCCN2C/C(O)=N/[C@@H](C)c2cccs2)n1C 328640711 QCBIOVISYCKKIT-HOCLYGCPSA-N 388.537 3.691 30 50 GHEA OC(=Nc1cnc2c(c1)CCCC2)N1CCCC[C@H]1c1nnc([C@H]2CCCO2)o1 329587944 XOJBXTWESMBQQX-ZWKOTPCHSA-N 397.479 3.968 30 50 GHEA Cc1cc(C(=O)N2C[C@@H](c3cccc(C(F)(F)F)c3)OC[C@@H]2C)ncc1C#N 457801581 GEOBUWBBWHCESL-UGSOOPFHSA-N 389.377 3.883 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccs1 3620498 ANQXJJKRASYIDM-UHFFFAOYSA-N 386.502 3.932 30 50 GHEA Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2 4148003 QZLBGGOQBRTFQA-UHFFFAOYSA-N 393.856 3.594 30 50 GHEA COc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)c1 12314853 ZMQODXLKBQWDQY-QFIPXVFZSA-N 377.484 3.524 30 50 GHEA COC(=O)c1cc(C#N)c(NCc2cc(-c3ccc(Cl)cc3)no2)nc1C 20385968 LMXKAFGPAGOOOZ-UHFFFAOYSA-N 382.807 3.969 30 50 GHEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(CC)c3)nc21 20604804 DZUHJEJZYAPZPY-UHFFFAOYSA-N 381.383 3.542 30 50 GHEA COc1nccc(-c2cccc(C(=O)N(C)CCC[C@@H]3CCCO3)c2)c1C#N 299785980 QPNDWYGWDXWGDP-GOSISDBHSA-N 379.460 3.660 30 50 GHEA C[C@H]1CCCCN1C1CN(C(=O)c2cccc(-c3cc(C#N)ccc3O)c2)C1 534658857 PUPVDUZZOIGUAQ-INIZCTEOSA-N 375.472 3.630 30 50 GHEA Cc1ccc(S[C@@H](C)C(=O)NC2CCN(c3ncccc3C#N)CC2)cc1 952976945 YQBAQKPRCPHXPD-INIZCTEOSA-N 380.517 3.528 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(C)C 2896824 YJBCHNBXPQLBNN-OAQYLSRUSA-N 399.487 3.631 30 50 GHEA O=C1CCCC2=C1[C@H](c1cccnc1)n1nc(SCc3ccccc3)nc1N2 4194205 NRYYFPRTGMLJRM-IBGZPJMESA-N 389.484 3.987 30 50 GHEA CCc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 4906685 NZRPOKBPRTWDSW-XMSQKQJNSA-N 395.499 3.939 30 50 GHEA biogenic CCOc1cc(C(=O)O/N=C(\N)c2cccc(C)c2)cc(OCC)c1OCC 4905819 QSFNZSZCWPBKLT-UHFFFAOYSA-N 386.448 3.668 30 50 GHEA COc1ccccc1/N=C1/NC(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)S1 4919439 VIDCYFRSSYEGIS-OQLLNIDSSA-N 390.848 3.954 30 50 GHEA CCOc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 243932674 BXROBWWXAGKEMJ-KIHPVRBWSA-N 386.451 3.626 30 50 GHEA C#CCOc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC 2970817 INBYRGKORNJURI-UHFFFAOYSA-N 397.224 3.932 30 50 GHEA Cc1c(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] 4590798 LOSDONGCOUTXEY-UHFFFAOYSA-N 382.203 3.882 30 50 GHEA CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 5445528 VWABZKYGVNYYPF-HNNXBMFYSA-N 390.208 3.796 30 50 GHEA C#CCN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2OC)C1=O 16213536 GYJMZDQOMMKCPX-WDZFZDKYSA-N 386.654 3.781 30 50 GHEA C=CCc1c(C)nc2nc(SCC(=O)Nc3ccccc3CC)nn2c1C 3040492 FMZOPZASFHVVBG-UHFFFAOYSA-N 381.505 3.763 30 50 GHEA C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 3860715 JUVIOZPCNVVQFO-HBGVWJBISA-N 394.423 3.703 30 50 GHEA endogenous,in-man COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)c1 4916258 ZBTUETVRNKHFBB-KSSFIOAISA-N 395.430 3.847 30 50 GHEA Cn1cc([C@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c2ccccc21 239274883 AVJVADVFLYYSHX-XHIHJMKYSA-N 385.427 3.687 30 50 GHEA COc1nccc(-c2cccc(C(=O)N(C)CCC[C@H]3CCCO3)c2)c1C#N 299785988 QPNDWYGWDXWGDP-SFHVURJKSA-N 379.460 3.660 30 50 GHEA CC1(C(=O)N2CCC[C@@]3(CCO3)C2)CCN(c2ccc(Cl)cc2C#N)CC1 1875298132 PBLCMJAJOABFIN-OAQYLSRUSA-N 387.911 3.600 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc1OC 4915427 WOWLOOQOCPXMGG-IRXDYDNUSA-N 377.440 3.708 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)CCc1nc2ccccc2[nH]1 55098933 AMDUJDYOECASBW-UHFFFAOYSA-N 387.443 3.760 30 50 GHEA CC(C)[C@@H]1CN(Cc2ccc(C#N)cc2)CCC(=O)N1Cc1ccc(F)cc1 71712088 NEOBLSLBTMISJX-QFIPXVFZSA-N 379.479 3.956 30 50 GHEA C=C(C)[C@H]1OCCC[C@H]1C(=O)NCC1(c2cccc(Cl)c2)CCOCC1 225589225 DNDMJKMDKZCPMQ-RTBURBONSA-N 377.912 3.876 30 50 GHEA N#Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2ccccc2C(F)(F)F)ccc1F 286143820 ZBINFIMDOWOJRE-DYVFJYSZSA-N 378.325 3.664 30 50 GHEA CCc1c(N=C(O)[C@@H]2Cc3ccccc3O2)nnn1CCc1ccc(OC)cc1 328590055 PXWCNSXCBPGARN-FQEVSTJZSA-N 392.459 3.684 30 50 GHEA CC1(C)CN(C(=O)NCC2(CC#N)CC2)[C@H]1c1nccn1Cc1ccccc1 952891763 HTAGUEGFMNUFTE-SFHVURJKSA-N 377.492 3.718 30 50 GHEA C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccncc1 7171895 UEPIZMBFHIYELD-AWEZNQCLSA-N 395.488 3.654 30 50 GHEA COc1ccc2nc(/N=C(N)\N=C(\S)Nc3cccc(C)c3)nc(C)c2c1 13125734 OOFNNXKDYXOWFH-UHFFFAOYSA-N 380.477 3.599 30 50 GHEA aggregator N#Cc1cccc(N2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)n1 95520642 JQQSTCFFWJOSDB-QGZVFWFLSA-N 399.454 3.996 30 50 GHEA N#CCN1CCC(OC(=O)[C@H]2CCCO[C@H]2c2ccc(Cl)cc2Cl)CC1 170594808 HGHBEIQSGQZLEH-WMZOPIPTSA-N 397.302 3.992 30 50 GHEA N#CC1(CCC(=O)O)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1857780609 WZSBEGZZYRGIAO-UHFFFAOYSA-N 376.412 3.626 30 50 GHEA CC(C)(C)OC(=O)N1CC(Sc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 170008824 DFVPBHCKRHKKIN-UHFFFAOYSA-N 391.342 3.697 30 50 GHEA COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 4914966 LXBUADYSFQVKQU-SJLPKXTDSA-N 393.414 3.617 30 50 GHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1 13161800 VFSYQJGVELMWPH-IBGZPJMESA-N 383.419 3.749 30 50 GHEA C=CCc1cc(CN2C[C@@H]3CC[C@H]2CN(Cc2cccnc2)C3)ccc1OC 1565511731 PPDCIUWUWWJHCZ-GGAORHGYSA-N 377.532 3.915 30 50 GHEA Cc1cc(Cl)ccc1OCC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N 1002361 ACEUOOIJVOMOLR-UHFFFAOYSA-N 391.880 3.609 30 50 GHEA O=C(NC1=NC(=O)[C@@](F)(C(F)(F)F)S1)Nc1cccc(C(F)(F)F)c1 2872005 ZJEUMCUVWHWNLF-JTQLQIEISA-N 389.252 3.684 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 4914041 KTZYEMSZQAOTPZ-SWLSCSKDSA-N 383.469 3.770 30 50 GHEA C=CCC1(CC=C)CCCN1Cc1cnc(S(=O)(=O)CC)n1CCCC 12316312 SOXDNHNWOQXKGZ-UHFFFAOYSA-N 379.570 3.964 30 50 GHEA Cn1ncc2c(C(=O)Nc3sc4c(c3C#N)CCCC4)cc(C3CC3)nc21 20606959 IYOMXGUPKGZEJH-UHFFFAOYSA-N 377.473 3.910 30 50 GHEA Cc1nn(C)c(C)c1-c1ccnc(NCCc2c(C)[nH]c3ccc(C#N)cc23)n1 23251713 PXNOBAFVOBIJBH-UHFFFAOYSA-N 385.475 3.810 30 50 GHEA O=C1[C@H]2[C@H]3C(=C4CCCC4)[C@H]([C@H]2C(=O)N1c1ccccc1)[C@@]12O[C@]31[C@H]1CC[C@H]2C1 257355427 APVQSBZTKUBIGU-ANMXLRQRSA-N 387.479 3.860 30 50 GHEA C[C@@H]1c2nnc(C3CCCC3)n2CCN1C(O)=Nc1cnc2c(c1)CCCC2 329252145 VGSHYEPGCHTYSB-CQSZACIVSA-N 380.496 3.832 30 50 GHEA C=CCN(Cc1ccc(F)cc1)Cc1cccc(-c2nc(O)cc(CCN)n2)c1 23505873 NHRRDJPDERZJFL-UHFFFAOYSA-N 392.478 3.678 30 50 GHEA O/C(=N/[C@@H]1CCCN(Cc2nnc3n2CCCC3)C1)c1ccc2ccccc2c1 330179827 MVEPKMUQYNJZEZ-HXUWFJFHSA-N 389.503 3.737 30 50 GHEA N#Cc1ccccc1CN1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1 72171556 JHZMMORBCIZIOQ-DNVJHFABSA-N 379.454 3.899 30 50 GHEA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 254129577 UCLVTARKINLGLA-LIASLNQGSA-N 388.504 3.992 30 50 GHEA Cc1cccc2nc([C@H]3CCCN3C(=O)c3cccc(C#CC(C)(C)O)c3)[nH]c12 952970360 ICJUUBJJNIWNMF-HXUWFJFHSA-N 387.483 3.971 30 50 GHEA COc1ccc(C=Nn2c(C3CCCCC3)n[nH]c2=S)c(OC)c1OC 16213440 JUKOWADVHYLTFF-UHFFFAOYSA-N 376.482 3.896 30 50 GHEA COc1ccc(/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 1302763 IJQYFYFTVIQJCQ-HNNXBMFYSA-N 389.864 3.597 30 50 GHEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc(OC)c(OC)c1 4943524 MOSYHBGWVKQTHQ-UHFFFAOYSA-N 393.443 3.891 30 50 GHEA C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4cccs4)on3)cc21 32593400 OQAOTFHWWVZRNQ-UHFFFAOYSA-N 381.413 3.567 30 50 GHEA C[C@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@]3(Br)C(=O)C[C@@]21C 257357658 PFQNFOUXMWTIHZ-GJRGARDJSA-N 395.337 3.966 30 50 GHEA N#Cc1cccnc1NCCOC(=O)c1ccc2cncc(Br)c2c1 2325854149 PYWVFLYCENSSJO-UHFFFAOYSA-N 397.232 3.533 30 50 GHEA CCN(CC)c1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(O)c1 2309546 JWLSDPDMQLUIBP-FSJBWODESA-N 396.516 3.771 30 50 GHEA Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccc(Cl)cc2Cl)n1 6661153 NEOCKKFWKDWIIZ-UHFFFAOYSA-N 387.230 3.710 30 50 GHEA Cc1ccc(S(=O)(=O)N/C(=N/c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 12523965 JXKZAEUVRKOYPJ-UHFFFAOYSA-N 395.440 3.960 30 50 GHEA N#Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1 1137766 UIDTYYKDUCFRBQ-UHFFFAOYSA-N 379.769 3.591 30 50 GHEA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cccc(O)c1 4865756 LNKGIOGBYYJFHT-WBIPWDCSSA-N 394.430 3.618 30 50 GHEA N/C(=N\OC(=O)CC(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 4905532 AETYYMHFXPRUIQ-UHFFFAOYSA-N 389.411 3.981 30 50 GHEA O=C1Nc2c(Br)cc(Br)cc2/C1=N/Nc1ccccc1 4963102 KBJHXROLUIZWDA-UHFFFAOYSA-N 395.054 3.980 30 50 GHEA O=C(CC[C@@H]1CCCN(CC#Cc2ccccc2)C1)NCc1ccccc1F 12093203 YVLVFAKYDPAXBC-NRFANRHFSA-N 378.491 3.986 30 50 GHEA COCc1cc(C)nc(SCC(=O)Nc2cc(Cl)ccc2OC)c1C#N 13281413 ZHCOEKHTFYWDBV-UHFFFAOYSA-N 391.880 3.801 30 50 GHEA N#Cc1ccnc(N2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)c1 67741504 CYJWKPUVCSOIPW-UHFFFAOYSA-N 375.394 3.794 30 50 GHEA N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)N1CCc2ccccc2C1 227155612 PGBNJQAKUWOKOW-UHFFFAOYSA-N 399.859 3.614 30 50 GHEA N#Cc1cccc(C2CCN(Cc3cn(CCC(N)=O)c4ccccc34)CC2)c1 55182795 PQOVVNFXEXAVHB-UHFFFAOYSA-N 386.499 3.768 30 50 GHEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1nc(C2CC2)no1 328603129 DXDNTMDQKBNJSR-KXBFYZLASA-N 393.447 3.675 30 50 GHEA COc1cc(/C=N/c2n[nH]c(=S)n2Cc2ccccc2)cc(OC)c1OC 2392030 ZKQBBVFVBVATIT-RGVLZGJSSA-N 384.461 3.765 30 50 GHEA CCCc1ccc(C(=O)C[C@]2(O)C(=O)N(CCCC#N)c3ccccc32)cc1 2880650 XHLMYWYBWPRKLG-HSZRJFAPSA-N 376.456 3.750 30 50 GHEA CN(/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 4509504 VTVMLFKJEHGVOV-MRCUWXFGSA-N 395.440 3.867 30 50 GHEA Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1 5818305 JAKMIOWFRLYOAX-MRXNPFEDSA-N 395.415 3.769 30 50 GHEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(SC)cc1 2502009 XDMPPEDXVDEHDG-KRWDZBQOSA-N 388.514 3.788 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)c1 4986778 GDEXAYIAYNXKPQ-DYVFJYSZSA-N 395.430 3.847 30 50 GHEA O=C(Cc1ccccc1)N1CCC[C@@H](/N=C(/O)c2cccnc2C(F)(F)F)C1 328589599 YJNBMVJSUFIWSZ-OAHLLOKOSA-N 391.393 3.639 30 50 GHEA O=C(NC1CC1)c1cc(F)c(N/N=C/c2cc(-n3ccnc3)cs2)c(F)c1 1875259014 BTNKOLLAYJYDEY-GZIVZEMBSA-N 387.415 3.550 30 50 GHEA COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(OC)cc2)c1/C=N/O 13144964 SQYBJOUCZYSCCG-UDWIEESQSA-N 383.429 3.627 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@@H](c3ccc(C)cc3C)C[C@H]2C(=O)O)N=N1 2325900864 MFIWSHHCKUADPZ-MJGOQNOKSA-N 381.476 3.818 30 50 GHEA OC[C@@H](/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1Cc1ccccc1)c1ccccc1 328606372 RHVMMOZWPIEZAW-VWPQPMDRSA-N 391.471 3.699 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccccn1 2264825 ATOKQVRHDBTLFC-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccncc1 2356488 IHKRCOVEMCMTJZ-UHFFFAOYSA-N 383.452 3.704 30 50 GHEA N#Cc1c(-c2ccc3c(c2)OCO3)nnn1-c1ncc(C(F)(F)F)cc1Cl 2571255 KDSHQSRVCYBAOH-UHFFFAOYSA-N 393.712 3.602 30 50 GHEA CCOc1ccc(/C=N/n2c(-c3ccccc3OC)n[nH]c2=S)cc1OC 5900507 IUHWNAYNWHYASH-UDWIEESQSA-N 384.461 3.906 30 50 GHEA N#Cc1ccccc1-c1ccccc1C(=O)Nc1cc2c(=O)[nH]cnc2cc1F 192495222 NZYLJHRQILDVJR-UHFFFAOYSA-N 384.370 3.853 30 50 GHEA N#Cc1ccccc1COc1ccc(C(=O)N2CCC(O)(C3CCC3)CC2)cc1 884990665 URTYSODUVKJZJN-UHFFFAOYSA-N 390.483 3.904 30 50 GHEA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)c1 11882072 OBNFAHZKOGTWNU-QFIPXVFZSA-N 386.495 3.922 30 50 GHEA Cc1ccc(S(=O)(=O)OC[C@]2(C)[C@H]3C[C@@]3(C(C)C)CC23OCCO3)cc1 71786585 PSDWIHWWEDJTHJ-QRVBRYPASA-N 380.506 3.516 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N(Cc1ccccn1)C[C@@H]1CCCO1 1506426479 OVZCGVUCZIFGAL-FQEVSTJZSA-N 390.483 3.796 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(OCC(=O)OC)c3ccccc23)N=N1 2325892702 XWIVEPBNGXLNRI-UHFFFAOYSA-N 379.416 3.686 30 50 GHEA CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1 2494982 VOQKLSKLROYHIL-GOSISDBHSA-N 385.460 3.720 30 50 GHEA CCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 43481991 XSDVSOQSNGGUFY-GWSKAPOCSA-N 382.541 3.823 30 50 GHEA in-vitro N#Cc1cccnc1N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N(C1CC1)C2 96152368 XZLFZKOSFNTSGZ-OAQYLSRUSA-N 386.499 3.718 30 50 GHEA Cc1ccc(S(=O)(=O)/N=C2/C=C(Br)C(=O)c3ccccc32)cc1 100302001 WFRSUEPMBMMXGQ-MNDPQUGUSA-N 390.258 3.648 30 50 GHEA C#CCCC1(CCC(=O)N2CCC(c3n[nH]c(-c4ccccc4)n3)CC2)N=N1 2325892329 JJGHIIUUIDMDIC-UHFFFAOYSA-N 376.464 3.533 30 50 GHEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)n1 2863396 YEDWPXQRQFSBDZ-UHFFFAOYSA-N 399.457 3.819 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(OC)c(OC)c1 4943517 VLIRCXLFRGKKLV-UHFFFAOYSA-N 379.416 3.582 30 50 GHEA COc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)c2ccccc2)cc1 18207782 IBZRMRQQVQCUOX-UHFFFAOYSA-N 375.432 3.632 30 50 GHEA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccn2)C2=C(CCCC2=O)N1 20027243 XETMVYYHGYGKML-NRFANRHFSA-N 377.419 3.827 30 50 GHEA C#CCCC1(CCC(=O)N(Cc2ccc(O)cc2)C[C@@H]2CCCN2CC)N=N1 2325892237 FVLUYAADLRACPF-IBGZPJMESA-N 382.508 3.561 30 50 GHEA Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2cccc(Br)c2)c1 4827755 NNYAMGCVFBPFJV-UHFFFAOYSA-N 391.265 3.617 30 50 GHEA C=C(C)CN(CC)C(=O)c1sc2ncnc(N[C@H](CC)COC)c2c1C 12038807 JBUXHQXKHBTWRE-CQSZACIVSA-N 376.526 3.875 30 50 GHEA COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c1 19315061 IPXFSTIRPKTLHE-FQEVSTJZSA-N 385.460 3.623 30 50 GHEA N#Cc1ccccc1-c1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)o1 95366586 NSHLIFKIMLEQFS-RBUKOAKNSA-N 375.472 3.651 30 50 GHEA COc1ccccc1/C=N/Nc1cc(N2CCCCC2)nc(N2CCCCC2)n1 4714422 QUDKFEQQUNFBHP-HAVVHWLPSA-N 394.523 3.912 30 50 GHEA C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@H]3C(=O)O)c(C#N)c2C1 245231272 ALGGPDBMSJBQIC-XWIASGKRSA-N 378.881 3.917 30 50 GHEA C[C@]1(c2ccccc2)CCCN(/C(O)=N/C2CCN(c3cccnn3)CC2)CC1 329536027 LSAYBVQLCJQMSQ-QHCPKHFHSA-N 393.535 3.803 30 50 GHEA N#CCCCn1cc(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21 435367024 RAFUPWQSGFOZJM-UHFFFAOYSA-N 386.499 3.903 30 50 GHEA C#CCCC1(CCC(=O)N2CCO[C@H](c3ccc(OC(F)F)cc3)C2)N=N1 952879165 ASZAWBDCOBRWQC-INIZCTEOSA-N 377.391 3.544 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccncc1 2597602 BNTAIZDZSUFBKK-UHFFFAOYSA-N 395.488 3.656 30 50 GHEA CCCCCCCCCCCCn1nnnc1/C(=N\OCC)C(=O)OCC 102320623 JIFSKHDIJLTODG-HEHNFIMWSA-N 381.521 3.898 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1cccc(C)c1)C2 14744353 VAUVFNHXQOGPOG-HXUWFJFHSA-N 392.547 3.651 30 50 GHEA CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)S1 5457900 NHDWJGXERCDXFP-ZSOIEALJSA-N 396.346 3.952 30 50 GHEA CCOC(=O)N1CCC2(CC1)[C@@H](C(=O)C13CC4CC(CC(C4)C1)C3)C2(C#N)C#N 4283077 ZURROFZOBKEEGP-IGDKPHCXSA-N 395.503 3.674 30 50 GHEA CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccncc1 5858747 GPJNZXGAGSIFJN-INIZCTEOSA-N 396.516 3.868 30 50 GHEA C=CCCC(=O)N(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 12594245 DRGBJAZJZKWUBX-OAQYLSRUSA-N 375.601 3.922 30 50 GHEA CC(C)(C)OC(=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C2(CC2)C1 204657291 MEWKJTOQXVNXGV-UHFFFAOYSA-N 385.313 3.768 30 50 GHEA C/C(=N\OCC(=O)Nc1ccc2c[nH]nc2c1)c1ccc(Br)s1 2325861302 LYZSQVRGLUFTSH-AWQFTUOYSA-N 393.266 3.766 30 50 GHEA O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C1\C(=O)Nc2ccccc21 2594676 HABZCFHZDJIABK-YPKPFQOOSA-N 389.358 3.919 30 50 GHEA COc1ccc(-c2cc(-c3ccc(O)cc3OC)c(C#N)c(N)n2)cc1OC 67688901 SVVSDDPKIPZUEJ-UHFFFAOYSA-N 377.400 3.601 30 50 GHEA Cc1ccc(Cc2ccccn2)cc1N=C(O)N1CCC[C@]2(CN=C(O)C2)C1 328725594 ZCYGTXNNKDFHEN-QFIPXVFZSA-N 378.476 3.969 30 50 GHEA CN(c1oc(CCCN2C(=O)c3ccccc3C2=O)nc1C#N)C1CCCCC1 1857800719 REODIYWLGZOQFE-UHFFFAOYSA-N 392.459 3.544 30 50 GHEA C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(OC)cc1 2853399 MBIDMESEQIWRBF-UHFFFAOYSA-N 394.500 3.548 30 50 GHEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc(F)cc1)c1cccs1 8996342 XPGBXCWJQPANRD-ZDUSSCGKSA-N 387.417 3.522 30 50 GHEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1 206461497 NSUDPTPGFGWULO-GJZGRUSLSA-N 382.416 3.718 30 50 GHEA C[C@H](C(O)=Nc1sc2c(c1C#N)CCC2)N1CC[C@@H](c2nc(C3CC3)no2)C1 328952645 CZUSUAQBZOAMIS-DGCLKSJQSA-N 397.504 3.835 30 50 GHEA CC1(C)OB([C@]23CCN(C(=O)CCc4ccc5c(c4)CCO5)C[C@H]2C3)OC1(C)C 1776002908 LMRAPOBZRNFJRV-JPYJTQIMSA-N 397.324 3.639 30 50 GHEA CCCSc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CC[C@@H](C)C3 4810852 BPAPOPKXPYEWIU-SNVBAGLBSA-N 384.534 3.958 30 50 GHEA N#Cc1cn2c(nc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)nc1ccccc12 5296673 QXVAKCXXDCDDDL-UHFFFAOYSA-N 392.762 3.568 30 50 GHEA O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)c2ccccc21 20432523 ZQHIIOYUWWNYQL-RMKNXTFCSA-N 392.886 3.847 30 50 GHEA N#C[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccsc1 170623032 CZYZALWDOIZZNU-GFCCVEGCSA-N 378.335 3.812 30 50 GHEA C#CCN(Cc1ccco1)C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 14888419 ZLBVZWKAMSLEMV-QFIPXVFZSA-N 398.890 3.567 30 50 GHEA N#Cc1cccc(N2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)n1 95496822 FWESAXZQNVERNE-UHFFFAOYSA-N 390.487 3.627 30 50 GHEA CCOc1ccc2ccccc2c1C=NN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 243932677 BXROBWWXAGKEMJ-NSZLKXBBSA-N 386.451 3.626 30 50 GHEA O=S1(=O)CC[C@H](/C(O)=N/[C@@H]2CCOC3(CCCCC3)C2)c2ccccc21 328865628 GKYINYWZWLYEFG-WBVHZDCISA-N 377.506 3.786 30 50 GHEA C=C(C)Cn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CCCC3 985753 UITDCEGOBRNARN-UHFFFAOYSA-N 378.519 3.568 30 50 GHEA N#Cc1ccccc1CN1CC[C@H]2[C@@H]1CCN2Cc1ccc(-n2ccnc2)cc1 2356165799 OVLVSHJNFXVXNJ-ZEQRLZLVSA-N 383.499 3.593 30 50 GHEA CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1 14693144 DOUKEKLEUAGITQ-OCYPSCKBSA-N 389.879 3.873 30 50 GHEA biogenic,in-vitro C=CCOCCN1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 17532156 OUBIGLZJPLNSOY-ZCQNZVIGSA-N 387.479 3.928 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F 19771545 OYLBPNFVCUONNZ-HXUWFJFHSA-N 396.462 3.746 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 19972766 CXKYOYZWGLBDOV-OXQOHEQNSA-N 385.435 3.516 30 50 GHEA biogenic CN(C[C@H](O)COc1ccccc1CN1CCC(C)(C#N)CC1)C1CCCCC1 95528288 HSSBPHBXRBQNPX-QFIPXVFZSA-N 399.579 3.816 30 50 GHEA COc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c(OC)c1 6181680 CMEZLTPQLSDCFZ-CAOOACKPSA-N 381.182 3.831 30 50 GHEA O=C1N/C(=N/N=C/c2ccccc2)S[C@@H]1Cc1ccc(Br)cc1 18209268 ZAOHHVHOCJBAGZ-SKCQWOFPSA-N 388.290 3.613 30 50 GHEA CC(C)(C)OC(=O)Nc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1 215940758 KYORHZNTWUBCOC-UHFFFAOYSA-N 376.287 3.943 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1)c1ccco1 795015 XGPXKLAAAKMNHM-WMLDXEAASA-N 387.819 3.690 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 847241 WTQXEOYEEDSBTM-QGZVFWFLSA-N 391.851 3.585 30 50 GHEA Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(N(C)C)cc1 1105413 PZYCEOGJPJDYMG-ZVHZXABRSA-N 386.455 3.790 30 50 GHEA CNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1F 1185435 FLZZOLBYJUFNLT-AWQFTUOYSA-N 396.285 3.595 30 50 GHEA Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 19882842 ZHBVCQGHXASITQ-GOSISDBHSA-N 384.501 3.587 30 50 GHEA C#CCCC1(CCC(=O)N2CCO[C@@H](c3ccccc3C(F)(F)F)C2)N=N1 952880251 JNMKYTALQKMGPY-MRXNPFEDSA-N 379.382 3.961 30 50 GHEA Clc1c(/C=N/N2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1 1875330768 BOWWQPLPLNYPCQ-HZHRSRAPSA-N 379.895 3.677 30 50 GHEA O=C(/C=C/c1cc2c(cc1Br)OCO2)c1ccc2c(c1)OCCO2 4832382 IUXDBAXTDJGVTE-HNQUOIGGSA-N 389.201 3.845 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1)c1ccccc1 17971788 DKNWWWNWSKUQKZ-FQEVSTJZSA-N 386.407 3.566 30 50 GHEA COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1O 19772534 FIHYEOOPYQDQAR-NRFANRHFSA-N 397.471 3.855 30 50 GHEA CN(C[C@@H](O)COc1ccccc1CN1CCC(C)(C#N)CC1)C1CCCCC1 95528287 HSSBPHBXRBQNPX-JOCHJYFZSA-N 399.579 3.816 30 50 GHEA Cc1oc(N=C(O)CN2CCC[C@@H]2c2nc3c(n2C)CCCC3)c(C#N)c1C 328636081 NWABAGAAHMMRQW-GOSISDBHSA-N 381.480 3.806 30 50 GHEA Cc1sc(=O)n(CCC(=O)N[C@@H](C#N)c2ccc(Cl)c(Cl)c2)c1C 115377793 YPWMPLMGXIPUGR-AWEZNQCLSA-N 384.288 3.605 30 50 GHEA C#Cc1ccc(CN2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)cc1 20149543 ISYKSCQOUQWPRP-JOCHJYFZSA-N 377.507 3.594 30 50 GHEA CC1(C)CC(=O)C(I)=C(Nc2ccc(C(=O)O)cc2)C1 5190295 DHHQDMJYMOEOII-UHFFFAOYSA-N 385.201 3.832 30 50 GHEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 5819014 RLXOITMWCFZYLU-HNNXBMFYSA-N 399.378 3.599 30 50 GHEA N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1S(=O)(=O)c1ccc(Cl)cc1 1857800480 GAJBONSHGSSVTH-UHFFFAOYSA-N 389.776 3.608 30 50 GHEA O=C(CCC1CCN(C(=O)C#Cc2ccccc2)CC1)NCc1ccc(F)cc1 12579641 GSSOXQCBCCTART-UHFFFAOYSA-N 392.474 3.512 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1cccnc1 2207322 RTSXOEWYRXFXJS-UHFFFAOYSA-N 395.488 3.656 30 50 GHEA COc1ccc2c(c1)CCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1 5060080 YDZRILLIRJCVBT-OQKWZONESA-N 385.416 3.618 30 50 GHEA OCC#Cc1csc(CN2CC[C@@]3(CCCN(CCc4ccccc4)C3)C2)c1 11842637 LAJMKEIEYIBNKQ-XMMPIXPASA-N 394.584 3.623 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NC1CCCCCC1)C2 14755809 UOGQBIRUSILMJH-IBGZPJMESA-N 384.568 3.865 30 50 GHEA CCCCN(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 170006739 QQGSQGDVMMYTRI-UHFFFAOYSA-N 376.306 3.922 30 50 GHEA C[C@@H](CNc1oc(-c2ccc(Cl)cc2Cl)nc1C#N)N1CCOCC1 1857800940 UBAXHVLHTDIVTQ-NSHDSACASA-N 381.263 3.653 30 50 GHEA COc1cc(C=O)ccc1OC(=O)c1cn(CCC#N)nc1-c1cccs1 3410488 OAFKKVXCTUHTDQ-UHFFFAOYSA-N 381.413 3.566 30 50 GHEA Cc1nn(C)cc1/C=N/c1ccccc1NC(=O)[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C 6418171 IBJCDXKRRNMNMA-DGSAEOIUSA-N 396.491 3.945 30 50 GHEA OCC#Cc1csc(CN2CC[C@]3(CCCN(CCc4ccccc4)C3)C2)c1 11842636 LAJMKEIEYIBNKQ-DEOSSOPVSA-N 394.584 3.623 30 50 GHEA CNC(=O)O[C@@H]1C=CC(=O)[C@@](C)(C2c3ccccc3CCc3ccccc32)O1 71769421 KMYOAEZBRNOQEI-REWPJTCUSA-N 377.440 3.513 30 50 GHEA C=CCN1CC2(CCC1=O)CCN(Cc1c[nH]nc1-c1ccc(C)cc1)CC2 91663542 GIHHWOPEYXCAQV-UHFFFAOYSA-N 378.520 3.776 30 50 GHEA C[C@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1ccc(-n2cncn2)cc1 827801466 ICLILJHRZNYJQB-INIZCTEOSA-N 386.455 3.651 30 50 GHEA COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccccc1 979618 HSJCOACCWLVBQM-PXLXIMEGSA-N 396.468 3.587 30 50 GHEA COc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 1010056 XWBZBPVGRFVHIE-OAQYLSRUSA-N 389.455 3.697 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)c1 4916269 ZBTUETVRNKHFBB-RDTXWAMCSA-N 395.430 3.847 30 50 GHEA C=CCCC(=O)N1CCC2(CC1)CN(Cc1ccc(C(C)C)cc1)C[C@H]2C(=O)O 1857690062 UQLVVJGILRXPJW-NRFANRHFSA-N 398.547 3.901 30 50 GHEA C#CCCC1(CCNC(=O)c2ccc(NC(=O)N3CCCCC3)c(F)c2)N=N1 2325887462 UFRIQEUPIKOJJR-UHFFFAOYSA-N 385.443 3.539 30 50 GHEA C/C(=N\Nc1cc(-n2cc(C)cn2)ncn1)c1c(F)c(F)c(F)c(F)c1F 4947195 WVPWPHPMFXWDRB-ZNLRHDTNSA-N 382.296 3.502 30 50 GHEA O=C1N/C(=N/N=C\c2ccco2)S[C@@H]1Cc1ccc(SC(F)F)cc1 5051189 VYGYEEQIPVFYID-JFPGXGMNSA-N 381.429 3.759 30 50 GHEA N#Cc1cc(-c2ccncc2)cc(N2C(=O)NC3(C2=O)C2CC4CC(C2)CC3C4)c1 1875328204 FLDZFGBPUWZZNJ-UHFFFAOYSA-N 398.466 3.871 30 50 GHEA C#CCCC1(CCC(=O)NC[C@@H](Cc2cccc3ccccc23)C(=O)O)N=N1 2325900903 NHESJBGBKNHPEV-GOSISDBHSA-N 377.444 3.555 30 50 GHEA Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O 4679975 ARUZBSFVJNCVPT-OAHLLOKOSA-N 392.912 3.885 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1[N+](=O)[O-] 100562253 COUUWJKUAUDZSD-SFHVURJKSA-N 390.395 3.726 30 50 GHEA N#Cc1cccnc1N1CCC(NC(=O)c2csc(-c3cccs3)n2)CC1 82136897 BHDZKDMACLIIQL-UHFFFAOYSA-N 395.513 3.537 30 50 GHEA COc1ccc(C(=O)O/N=C2/CCCc3c2ccc(OC)c3C)cc1[N+](=O)[O-] 4359574 RODYZFXJOWTGBH-PGMHBOJBSA-N 384.388 3.818 30 50 GHEA COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)cc1OC 663338 KPCADSOAJCJWRB-UHFFFAOYSA-N 397.500 3.970 30 50 GHEA C=CCN(CC=C)C(=O)[C@H](C)Sc1ccc(-c2ccc(OC)c(OC)c2)nn1 12380301 QLDDRHIXZUJRDZ-HNNXBMFYSA-N 399.516 3.842 30 50 GHEA Cc1ccc(S(=O)(=O)OC[C@]2(C)[C@@H]3C[C@@]3(C(C)C)CC23OCCO3)cc1 101142155 PSDWIHWWEDJTHJ-OTWHNJEPSA-N 380.506 3.516 30 50 GHEA OC(=Nc1cnc2c(Br)cccn12)c1coc(C2CCOCC2)n1 329196451 UUTIYZOTFCPUMW-UHFFFAOYSA-N 391.225 3.615 30 50 GHEA N#Cc1c(COc2ccc(Cl)cc2Cl)nc(=O)n(-c2ccccc2)c1N 1387910 KCPRQBMLSKGYQQ-UHFFFAOYSA-N 387.226 3.572 30 50 GHEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 4755112 WSUWCTVLKSYYFO-HNNXBMFYSA-N 383.389 3.821 30 50 GHEA COc1cc(/C=N/O)cc(I)c1OCc1ccc(C)cc1 16156329 KCEAWVRPUOMIMZ-GIJQJNRQSA-N 397.212 3.995 30 50 GHEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2cc[nH]c2)C1 328604224 JANZZVJYKWVBAI-QGZVFWFLSA-N 391.475 3.545 30 50 GHEA C[C@H](CN1CCc2ccccc2C1)NC(=O)CC1=C(c2ccccc2)CCC1=O 821294854 XLXIGXMAPUYCNN-GOSISDBHSA-N 388.511 3.756 30 50 GHEA Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Nc2nc(C)cc(C)n2)cc1 825181541 CUGVMHLGZOORSG-FYJGNVAPSA-N 395.488 3.649 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCCN(Cc2cccs2)CC1 1506431461 LDRVMKJLDHGUJQ-UHFFFAOYSA-N 394.540 3.989 30 50 GHEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ncoc2C(C)C)C1 1857734886 WZJKNLVLPWYZJG-INIZCTEOSA-N 383.448 3.609 30 50 GHEA O=C(Cc1ccccc1)N1CCC[C@H]1/C(O)=N/CCc1nc2ccccc2o1 328591809 NYTWFWKGEZOXEE-SFHVURJKSA-N 377.444 3.561 30 50 GHEA CN1CCC[C@H](C/N=C(/O)N[C@@H]2CCCC23CCOCC3)[C@@H]1c1cccs1 328644782 AQSVWNCVNTVJKD-BHIYHBOVSA-N 391.581 3.984 30 50 GHEA COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc3ccccc23)c(OC)c1 17078468 GYKUJJCENFYSFM-STZFKDTASA-N 384.457 3.560 30 50 GHEA C/C(=N\Nc1cccc(Cl)c1)[C@]1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-] 5442860 HXARHUDICHAQPE-TYJAPOHBSA-N 376.844 3.920 30 50 GHEA N#Cc1cnc(N2CCC3(CC2)C[C@@H](N)c2ccccc2O3)c2sccc12 2325799997 FBEZYZMTDYUDBM-QGZVFWFLSA-N 376.485 3.989 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 629229 SWYXCLYZGVYLPX-OAHLLOKOSA-N 375.852 3.830 30 50 GHEA C=CCN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 4695138 KPGPBEOUXMDYHW-QGOAFFKASA-N 394.452 3.926 30 50 GHEA C=CCn1c(C)c(C(C)=O)c(N2CCN(Cc3ccccc3)CC2)nc1=S 55489854 KRKCWBWJXVYGOZ-UHFFFAOYSA-N 382.533 3.632 30 50 GHEA CC1(C)OB(c2ccc(NC(=O)OCc3ccccc3)c([N+](=O)[O-])c2)OC1(C)C 170008866 AHJZRDYQMJOOQY-UHFFFAOYSA-N 398.224 3.643 30 50 GHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccsc1 14944776 FKCXGFICNWZYQF-YRNRMSPPSA-N 395.480 3.542 30 50 GHEA COc1ccc(OC)c(-c2cs/c(=N\N=C(/C)c3cccc([N+](=O)[O-])c3)[nH]2)c1 43761265 IHHFWIDQHAQOTL-CIAFOILYSA-N 398.444 3.994 30 50 GHEA COc1ccc(C[C@H]2S/C(=N\c3ccc(Br)cc3)NC2=O)cc1 13477840 YUAUBWHUKBUZSH-OAHLLOKOSA-N 391.290 3.920 30 50 GHEA COc1ccc(/C=N/N=c2\[nH]c(-c3cccnc3)nc3ccccc23)c(OC)c1 1302030 XRTGJXTVBGUUPV-ZVHZXABRSA-N 385.427 3.577 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 19811017 GBTNKDATEZWSON-VLIAUNLRSA-N 395.480 3.988 30 50 GHEA CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 1124232 DVRHBUFIOVTXCS-FQEVSTJZSA-N 388.471 3.719 30 50 GHEA COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1OC 1227742 DTFJIPXDXJJUAA-SRZZPIQSSA-N 383.473 3.545 30 50 GHEA Cc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 4987443 CUKBETUWDQDPJQ-SJORKVTESA-N 375.424 3.728 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc3ccccc23)S1)C(C)C 5102080 PEUAZYBDWPZZLR-WQGFDPGOSA-N 382.489 3.788 30 50 GHEA O=C(C1CCC1)N1CSC[C@H]1/C(O)=N/C[C@@H]1CCO[C@H]1c1ccc(F)cc1 328949610 KXTYLLBNPVKZPI-SZMVWBNQSA-N 392.496 3.561 30 50 GHEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 8969545 HWUJXFSNYBZNDQ-GOSISDBHSA-N 380.400 3.973 30 50 GHEA CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](O)c1ccccc1 14294763 UYNCFCUHRNOSCN-GGAORHGYSA-N 390.568 3.678 30 50 GHEA biogenic,in-vitro O=S(=O)(N/N=C(/c1ccccc1)c1ccccn1)c1ccc2ccccc2c1 17079111 BZNIYVZMKCDAQO-GYHWCHFESA-N 387.464 3.966 30 50 GHEA C[C@H]1CN(Cc2ccccc2CNCc2ccc(O[C@H](C)C#N)cc2)C[C@H](C)O1 237622840 CTPDYSKTKRYXHO-AABGKKOBSA-N 393.531 3.876 30 50 GHEA O=C[C@@H]1C[C@H]2[C@@H]3[C@@]4(Cl)[C@@]5(Cl)[C@H]1[C@@H]2[C@@](Cl)(C5(Cl)Cl)[C@]34Cl 256498961 HCTWZIFNBBCVGM-KHCKNNMVSA-N 380.913 3.809 30 50 GHEA C=CCN1C(=O)N(c2cccc(F)c2)C(=O)[C@H]1CC(=O)Nc1ccc(CC)cc1 1070535 GQOUEIRKKOXCCY-LJQANCHMSA-N 395.434 3.740 30 50 GHEA COC(=O)c1ccccc1NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N 4743505 QAKALAFQCQTKDQ-UHFFFAOYSA-N 389.864 3.741 30 50 GHEA C[C@@H](C(=O)Nc1ccnn1-c1ccc(C#N)cc1)[C@H]1OCCc2sccc21 294880924 UTQUPCBWOMOUCK-BFUOFWGJSA-N 378.457 3.694 30 50 GHEA C[C@H](NC1(CNc2snc(Cl)c2C#N)CCOCC1)c1ccccc1 301559618 IMGJVJBOBPDNPJ-ZDUSSCGKSA-N 376.913 3.980 30 50 GHEA Cc1ccc(N2CCC[C@@]3(CCCN3C(=O)c3cc(F)cc(C#N)c3)C2=O)cc1 2356163594 KCCBSIRGCIHVMG-HSZRJFAPSA-N 391.446 3.808 30 50 GHEA O=C(/C=C/c1cc2c(cc1Br)OCO2)c1cccc([N+](=O)[O-])c1 4904659 UTXOPTQSWOARRD-SNAWJCMRSA-N 376.162 3.982 30 50 GHEA Oc1ccc(Br)cc1C=NN1CCN(c2ccc(Cl)cc2)CC1 245238187 FMEGNWHPMLOVAM-UHFFFAOYSA-N 394.700 3.964 30 50 GHEA Cc1nsc(N2CC[C@@H]3[C@@H](CCCN3C(=O)c3cccc(F)c3C)C2)c1C#N 1775998256 UDTCTWKYFPKXHC-HNAYVOBHSA-N 398.507 3.902 30 50 GHEA C=CCOc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)C(C)C)O2)CC1 11998570 CWOMVOUKQXOXSS-FQEVSTJZSA-N 386.536 3.537 30 50 GHEA C=CCSc1nnc([C@@H]2CCCN(Cc3ccc(O)c(OCC)c3)C2)n1C 14996137 UXCFOBDDPFRHAB-MRXNPFEDSA-N 388.537 3.577 30 50 GHEA O=C(c1ccco1)N1CCN(C/C(O)=N/c2ccccc2-c2ccccc2)CC1 54254078 WICJWCGICNVEAR-UHFFFAOYSA-N 389.455 3.993 30 50 GHEA CCn1c(NCc2cc3c(cc2OC(F)F)OCO3)nc2cc(C#N)ccc21 170607131 QZFGVVGOSVXSES-UHFFFAOYSA-N 386.358 3.870 30 50 GHEA COc1ccc(-c2nnc(S)n2N=C/C=C\c2ccccc2[N+](=O)[O-])cc1 252429512 YJCNOHIAVMWDAO-HXNRNBTNSA-N 381.417 3.698 30 50 GHEA Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2F)no1 6412922 XAYCQWZKMLVTIA-MRXNPFEDSA-N 384.388 3.967 30 50 GHEA N#Cc1ccc(F)c(CNC(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)c1 174028429 KVVFUCSWFBWMKV-SFHVURJKSA-N 391.805 3.773 30 50 GHEA Cc1cc(C#N)c(N2CCC[C@@H](c3nccn3Cc3cscn3)C2)nc1C 95525450 OKEQDLJETBVXGE-MRXNPFEDSA-N 378.505 3.655 30 50 GHEA COc1ccc(-c2nnc(S)n2N=Cc2ccc(Br)cc2)cc1 245253968 VPSQADVHEYIGFJ-UHFFFAOYSA-N 389.278 3.887 30 50 GHEA CCOCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccccc1 1875253781 MIRBJVVOYKEACU-MLSMKVKPSA-N 397.500 3.683 30 50 GHEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC 19314807 ROULZCFEZUNMTG-LJQANCHMSA-N 385.460 3.625 30 50 GHEA CCc1ccc([C@@H](C#N)NC(=O)c2cc(Br)c(O)c(OC)c2)cc1 2325884079 GJRLZOUMDONNOA-OAHLLOKOSA-N 389.249 3.720 30 50 GHEA C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CC)C1=O 3004664 RUSKUQCIUNFANL-LCYFTJDESA-N 382.304 3.682 30 50 GHEA O=C(CC[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1)NCc1ccccc1F 12476240 GDXAIQZINJZKJS-FQEVSTJZSA-N 392.474 3.512 30 50 GHEA Cc1ccc(N2N=C(c3ccccc3)/C(=N\Nc3cccc(C(=O)O)c3)C2=O)cc1 2050025039 PFRPKBRWQIQTBB-NJNXFGOHSA-N 398.422 3.912 30 50 GHEA C#CCCC1(CCC(=O)Nc2cccc(NC(=O)NCc3ccncc3)c2)N=N1 2325894614 CFOVFBMUZBFRBA-UHFFFAOYSA-N 390.447 3.698 30 50 GHEA Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1[N+](=O)[O-] 4833108 KFGODMANOMKHQZ-IRXDYDNUSA-N 376.412 3.908 30 50 GHEA CN(C)/C=N/c1c(C#N)c2n(c1C(=O)c1ccc(Br)cc1)CCC2 4957934 XRCQUZUWEVFPOR-SRZZPIQSSA-N 385.265 3.521 30 50 GHEA CC1(C)OB(c2ccc(-c3noc(-c4cccc([N+](=O)[O-])c4)n3)cc2)OC1(C)C 170005465 BRRXFTCAHCVVRV-UHFFFAOYSA-N 393.208 3.611 30 50 GHEA Cc1c(Br)c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nn1C 2782178 JHWHFMIOJUSNHD-MRVPVSSYSA-N 393.310 3.801 30 50 GHEA C[C@H](c1ccc2c(c1)OCCCO2)n1ccnc1-c1ccc(C#CCO)s1 77302518 YJMANMGZNUZTLE-OAHLLOKOSA-N 380.469 3.726 30 50 GHEA CCc1cccc(Oc2ccc(NC(=O)C(=O)NCC#Cc3ccccc3)cn2)c1 170653671 UUFBQZMVZNNBHL-UHFFFAOYSA-N 399.450 3.543 30 50 GHEA O=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 1138450 XFVMDAOEMXWNEV-BYUVYSIJSA-N 387.435 3.729 30 50 GHEA OC1=NC[C@@]2(CCCN(C(O)=Nc3cccc(OCc4cscn4)c3)C2)C1 329812399 CIPUJGDPPJGORO-LJQANCHMSA-N 386.477 3.710 30 50 GHEA COc1cc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc(OC)c1OC 6054241 HPAHXRFHIOIGFV-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F 114573379 QHLQRRCHBRRLTD-UHFFFAOYSA-N 398.177 3.910 30 50 GHEA COc1ccc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1 253471792 ZWHCNFUCNWRONH-MSOLQXFVSA-N 393.233 3.798 30 50 GHEA Cn1c([C@@H]2CCCN2CC(O)=Nc2nc3c(s2)CCC3)nc2c1CCCC2 328925435 DWFBRKVWHZDZCN-INIZCTEOSA-N 385.537 3.669 30 50 GHEA N#C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCCC4)o3)cc2)C1 426574780 DIVVFKVJOKHYJN-MRXNPFEDSA-N 377.444 3.558 30 50 GHEA Cc1ccccc1NC(=O)CCNC(=O)CC1=C(c2ccccc2)CCC1=O 827801461 GYTRTGVFMMSQEZ-UHFFFAOYSA-N 376.456 3.647 30 50 GHEA CCCn1cnnc1[C@@H](C)NC(=O)c1cccc(-c2cc(C)c(C#N)c(C)n2)c1 584884625 WFPHHMRJYYDDLD-MRXNPFEDSA-N 388.475 3.730 30 50 GHEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 1857736388 RQBRQFXRRJNLEY-KRWDZBQOSA-N 389.455 3.979 30 50 GHEA C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccccc1 2747031 WHULUXYAMBPYQE-UHFFFAOYSA-N 379.489 3.807 30 50 GHEA C#CCOc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1OC 2953959 CZAQOJXZYNKNRC-WQRHYEAKSA-N 396.493 3.504 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1 4915547 AMZGYIQPXZLPMT-KBXCAEBGSA-N 395.430 3.847 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1F)c1ccccc1 17146900 JBEZLEYZBGDNBQ-BEFAXECRSA-N 381.403 3.583 30 50 GHEA C#CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 19973812 RTQBPJBAIMBYBL-UHFFFAOYSA-N 391.467 3.798 30 50 GHEA O=[N+]([O-])c1ccccc1NCC/N=C(/O)c1cnc(Cl)c(Br)c1 328592641 RNQRBUWRXYYJDB-UHFFFAOYSA-N 399.632 3.822 30 50 GHEA Cn1nccc1[C@@H]1OCC[C@H]1C(O)=Nc1nnc(C2(c3ccccc3)CC2)s1 328605801 PFTFOFCJTAWUBI-GDBMZVCRSA-N 395.488 3.717 30 50 GHEA COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C/c2cccn2C)C3=O)cc1 218086213 FYSCOQHIMSNEIY-WSDLNYQXSA-N 389.407 3.912 30 50 GHEA biogenic Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(Cl)c1 1176052 MEYCONGMWPCPDR-CAOOACKPSA-N 388.232 3.522 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccco1 2385657 QLCUIMXASGSEKE-UHFFFAOYSA-N 376.388 3.733 30 50 GHEA CC(=O)N(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1cccc(F)c1 4819463 LQLYHINYNQMCGW-UHFFFAOYSA-N 392.430 3.955 30 50 GHEA CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1 14693148 DOUKEKLEUAGITQ-RSFMTLALSA-N 389.879 3.873 30 50 GHEA biogenic,in-vitro C[C@H](C(=O)Nc1ccnn1-c1ccc(C#N)cc1)[C@@H]1OCCc2sccc21 294880935 UTQUPCBWOMOUCK-DJJJIMSYSA-N 378.457 3.694 30 50 GHEA O=C(C/N=C(/O)CC1CCCC1)N1CCC[C@H](n2ccc(C(F)(F)F)n2)C1 329293153 BDSVOFMJAYIPGZ-AWEZNQCLSA-N 386.418 3.602 30 50 GHEA Cc1c(C#N)c(-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)cc2)nc2ccccc12 2356147783 PCCJOLYUJMHEMY-IBGZPJMESA-N 384.483 3.858 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccccc1)C2 14747902 SGCDKPMLJHAKBN-FQEVSTJZSA-N 392.547 3.732 30 50 GHEA O=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1ccc([N+](=O)[O-])cc1 5713884 YSAHBUVSRWYYDZ-UHFFFAOYSA-N 399.224 3.590 30 50 GHEA CC1(C)Oc2cc(C(=O)N[C@@H](CCCC#N)c3ccccc3)ccc2NC1=O 2325780054 DNIILHMMUCYFGB-KRWDZBQOSA-N 377.444 3.961 30 50 GHEA C#CCCC1(CCC(=O)Nc2cc(C(N)=O)ccc2NCc2ccccc2)N=N1 2325894689 HUXURHHFRVROQG-UHFFFAOYSA-N 389.459 3.692 30 50 GHEA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(C#N)cc2)NC(=S)N1 1078812 MYKGUTRRAMZEED-IBGZPJMESA-N 376.485 3.607 30 50 GHEA Cc1ccc(-c2cc(-c3cc(CN4CCOCC4)cs3)nc(N)c2C#N)o1 71761056 RBABFTQNBKNISX-UHFFFAOYSA-N 380.473 3.665 30 50 GHEA CCC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2cccc(C#N)c2)c1 252487956 IFRVLRUHUPFYBF-UHFFFAOYSA-N 376.865 3.625 30 50 GHEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 100430162 FBVDNDLCKZGBJA-IBGZPJMESA-N 385.460 3.625 30 50 GHEA Oc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1O 252429351 GKLQFLINJRNJOX-UHFFFAOYSA-N 385.467 3.819 30 50 GHEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3C)c2C)C(=O)NC1=S 1175487 AWCNONBOPHMXHX-LDADJPATSA-N 393.512 3.524 30 50 GHEA CC(=O)N(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1 4725312 DKLFKLMFCUEIIF-UHFFFAOYSA-N 396.393 3.704 30 50 GHEA N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCC[C@@H](C(F)(F)F)C1 172599256 XEAFMFHOZHGCOF-LLVKDONJSA-N 386.317 3.540 30 50 GHEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)ccc1O 4915667 RFKXHGQELLYRRT-HOCLYGCPSA-N 381.403 3.544 30 50 GHEA CO/N=C/c1ccc(-c2nc(CC3CCC3)nn2CCc2ccccn2)cc1 1875349478 YVRLZCSASSGKOY-LFVJCYFKSA-N 375.476 3.906 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Cl)c1 636950 UYWFBDVWGFDOSH-GOSISDBHSA-N 375.852 3.880 30 50 GHEA C=CCN[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 15069808 JXBILHUJKNWVBU-QGZVFWFLSA-N 379.529 3.724 30 50 GHEA N#Cc1cccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169754019 ILXBLHKQOTWNDN-GOSISDBHSA-N 391.862 3.610 30 50 GHEA O=C1CS/C(=N\N=C/c2ccc(OCc3c(F)cccc3Cl)cc2)N1 4481998 WTBPTNYOMQCAGG-ZBKNUEDVSA-N 377.828 3.611 30 50 GHEA C#CCN(Cc1ccco1)C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 14888421 ZLBVZWKAMSLEMV-JOCHJYFZSA-N 398.890 3.567 30 50 GHEA COc1ccc(-n2cc(-c3cc(-c4cccc(O)c4)c(C#N)c(N)n3)cn2)cc1 71767452 BOULNOKFCHYRIA-UHFFFAOYSA-N 383.411 3.769 30 50 GHEA C[C@@H](CN(C)C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 204241899 GSQPLFIKUWANBP-HNNXBMFYSA-N 375.318 3.956 30 50 GHEA CCn1nccc1C1CCN(C(=O)Nc2cc(C)c(N(C)C)cc2C#N)CC1 417136603 KXRXZLBVMJYMFP-UHFFFAOYSA-N 380.496 3.561 30 50 GHEA N#Cc1cc(NCc2cnc(-c3cccnc3)s2)ccc1N1CCC(O)CC1 1875255879 IPFLJTROTTWJGF-UHFFFAOYSA-N 391.500 3.650 30 50 GHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 19883476 PYVPESKBCMFLBU-LJQANCHMSA-N 398.890 3.870 30 50 GHEA N#Cc1ccc(F)c(CNC(=O)N2CCO[C@@H](c3ccc(F)c(Cl)c3)C2)c1 174028436 KVVFUCSWFBWMKV-GOSISDBHSA-N 391.805 3.773 30 50 GHEA Cn1/c(=N\N=C\c2cc([N+](=O)[O-])ccc2OC(F)F)sc2ccccc21 101126357 JQHOTISEHJQDJB-TZFJVSSNSA-N 378.360 3.684 30 50 GHEA CC[C@H]1c2cccn2CCN1C(=O)C1CCN(c2c(F)cc(C#N)cc2F)CC1 886033078 BAFMBMILAILWMN-IBGZPJMESA-N 398.457 3.848 30 50 GHEA C=CCCC(=O)NCc1nnc(SCC(=C)Cl)n1-c1ccc(OC)cc1 11782465 LMNQRXYQGVMVBT-UHFFFAOYSA-N 392.912 3.703 30 50 GHEA CCN1c2cc(C(=O)Nc3cccc(C#N)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766086 YUHWARUWISFPOX-OAQYLSRUSA-N 388.471 3.993 30 50 GHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc(Cl)cc1)c1ccco1 1153123 RXGYWEVZFMGQIN-HNNXBMFYSA-N 381.775 3.506 30 50 GHEA COc1cccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)NCC#N)c1OC 225525473 VCRULFOVAHNPBI-PFONDFGASA-N 399.450 3.992 30 50 GHEA Cc1ccc(C(=O)NC2CC2)cc1NC(=O)N(C)[C@@H](C)c1cccc(C#N)c1 425626205 HESNXRYKIAUNCX-HNNXBMFYSA-N 376.460 3.984 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccccc1 623106 ZMFIZXVPZXATJL-UHFFFAOYSA-N 380.473 3.871 30 50 GHEA NC(=O)/C(=N\Oc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 261494829 KLULDOQZSMDLFI-JJFYIABZSA-N 378.137 3.676 30 50 GHEA CC(C)(O)C#Cc1ccc(C(=O)N(C/C=C/c2ccccc2)C[C@H]2CCCO2)o1 952966699 WGNXZSKWRUAGGC-VMLCMGRWSA-N 393.483 3.737 30 50 GHEA C=C(C)CC[C@@H](C)N1CCC(N2CCC(C(=O)NCc3cccnc3)CC2)CC1 12307819 RIQFAJAAVDRRQX-HXUWFJFHSA-N 398.595 3.619 30 50 GHEA Cc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 4402095 XXNWXPYOJIDORD-CJLVFECKSA-N 379.512 3.607 30 50 GHEA COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc(OC)c1OC 731238 FNFVTXDPFFNNHU-VXLYETTFSA-N 379.869 3.686 30 50 GHEA CC1(C)Cc2c(sc(NC(=O)[C@@H]3CC(Cl)=CC[C@@H]3C(=O)O)c2C#N)CO1 4181120 RNRTXPUGQROPJP-WDEREUQCSA-N 394.880 3.643 30 50 GHEA C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C#N)C1 5063687 GCXLDJMTNJWRBL-JTQLQIEISA-N 399.497 3.600 30 50 GHEA N#CC(CCN1CCCN(C(=O)C2CC2)CC1)(c1ccccc1)c1ccccc1 193126967 HSOMNXYHYLKMHQ-UHFFFAOYSA-N 387.527 3.831 30 50 GHEA C=CCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(C)=O)c1ccccc1-2 2113538 QRJQMLQJPJKBLS-SFHVURJKSA-N 380.429 3.854 30 50 GHEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)NCCc1ccccc1 2860829 DLBRVORQZJQNOD-UHFFFAOYSA-N 392.528 3.506 30 50 GHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Cl)c1 6786030 XJOIIQNOOVYSHZ-MRXNPFEDSA-N 375.808 3.548 30 50 GHEA Cc1nnc(/N=C(\O)[C@H](C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 20706929 KZYXGQIOFWGDJT-NSHDSACASA-N 399.442 3.664 30 50 GHEA C=CCOCCN1C(=O)[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 136447842 OUBIGLZJPLNSOY-CWBXHPNXSA-N 387.479 3.928 30 50 GHEA CC(=O)O[C@H]1CC[C@H]2[C@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 254129579 UCLVTARKINLGLA-PRZIMVISSA-N 388.504 3.992 30 50 GHEA COc1ccc(/C(C)=N\N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC 19772982 VUTNYSJIEPHQND-KQWNVCNZSA-N 387.911 3.899 30 50 GHEA C/C(=N/Nc1cc(Cl)nc(C)n1)c1ccc(I)cc1 4595575 YTPLPIBVWWXEBV-LSCVHKIXSA-N 386.624 3.879 30 50 GHEA N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 6729432 YZLTVCDYOGHPRN-UHFFFAOYSA-N 392.846 3.829 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccccc1 623090 TVVUTRLGDLDIGC-UHFFFAOYSA-N 380.473 3.871 30 50 GHEA Cc1cccc(OCCOc2ccc(/C=N/N3C(=O)CSC3=S)cc2)c1 2962184 LHJACWWXAKBJEC-UDWIEESQSA-N 386.498 3.647 30 50 GHEA CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1cccc([N+](=O)[O-])c1 6197187 JTCKYSYEJBNINA-MRXNPFEDSA-N 395.396 3.694 30 50 GHEA COc1cc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)cc(OC)c1OC 9011899 XOSMGTFEBFMIOA-WDECGGBJSA-N 396.472 3.807 30 50 GHEA CCOC(=O)c1cccc(N=CC(C#N)=[S@](=O)(O)c2ccc(Cl)cc2)c1 334158427 NFNFHOMDUHSBHO-UHFFFAOYSA-N 390.848 3.731 30 50 GHEA COc1cc2c(cc1C)/C(=N/OC(=O)c1ccc(OC)c([N+](=O)[O-])c1)CCC2 5060581 QXKXPTFRZXCISD-LTGZKZEYSA-N 384.388 3.818 30 50 GHEA C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(OC)cc1 1072652 GNCSBTHRRGBUAB-UHFFFAOYSA-N 386.521 3.681 30 50 GHEA CC1(C)OB(c2ccc(/C=C/NC(=O)OCc3ccccc3)cc2)OC1(C)C 170005058 PZHAPJATINCEFL-CCEZHUSRSA-N 379.265 3.883 30 50 GHEA C[C@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)c1ccnc(C#N)c1 292469075 UVJMAFJVVUUUTG-SJCJKPOMSA-N 375.350 3.574 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCC(C)CC1)C2 14537830 KIKHOQOQCPCUGJ-IBGZPJMESA-N 384.568 3.675 30 50 GHEA C=CCn1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)c2ccccc21 4845741 IMGUAYOUPCINDP-HNEYUBDGSA-N 384.457 3.815 30 50 GHEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccccc2)N=C1O 4980150 CCPGVHWHTKEMKG-WQGFDPGOSA-N 396.472 3.876 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)cc1OC 4915311 SQWCXXINEAFUAB-HOCLYGCPSA-N 395.430 3.847 30 50 GHEA O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4914780 HQEKYGZCMPZLOV-WMLDXEAASA-N 380.375 3.738 30 50 GHEA CC(=O)c1ccc(NC(=O)C[n+]2cn(Cc3ccccc3)c3ccccc32)cc1 5606552 ICEGEMYLJPUHNY-UHFFFAOYSA-O 384.459 3.818 30 50 GHEA Cc1ccc([C@]23C[C@H]2CN(Cc2cn(CCC#N)nc2-c2ccncc2)C3)cc1 2325779502 KLTJJMSUTHNLFB-LADGPHEKSA-N 383.499 3.941 30 50 GHEA N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccccc1 4017741 IANLJBWIUKIGDW-IBGZPJMESA-N 392.484 3.659 30 50 GHEA CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(C#N)cc2F)CC1 680128 SMVRBZXOGCFTMV-UHFFFAOYSA-N 386.858 3.745 30 50 GHEA C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)Cc1ccc(C)cc1 7759451 YHYWHOFGBQZFLK-UHFFFAOYSA-N 377.444 3.811 30 50 GHEA O=C(c1ccc(OC(F)F)c(C#Cc2ccccn2)c1)N1Cc2cccnc2C1 103262427 JITMSIRHBAVREW-UHFFFAOYSA-N 391.377 3.634 30 50 GHEA in-vitro 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(OCc2ccccc2)cc1 245310765 KNCBQTFWQZHXCK-ILUQUSQBSA-N 398.462 3.653 30 50 GHEA CC1(C)OB([C@]23CCN(C(=O)C4(c5cccnc5)CCCC4)C[C@@H]2C3)OC1(C)C 1776003125 WGITWOXOVYVCLI-MBSDFSHPSA-N 396.340 3.978 30 50 GHEA COc1ccccc1-c1cc[n+](CC(=O)Nc2cccc(C(F)(F)F)c2)cn1 2529449 RJLRCLICJMRTIZ-UHFFFAOYSA-O 388.369 3.702 30 50 GHEA Cn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CCCCC3)n1 2779163 YDOPJAQLGFPZAN-UHFFFAOYSA-N 379.283 3.637 30 50 GHEA COc1ccc(/C=N/N(C)c2cc(C)nc(-c3ccccc3O)n2)cc1OC 4697414 TZZTXTXMQQZMAS-LPYMAVHISA-N 378.432 3.645 30 50 GHEA C=CCN1C(=O)[C@H](Cc2ccc(F)cc2)S/C1=N\N=C/c1ccccc1OC 5047106 KTKZSBITXBTYMM-NUMJOKDGSA-N 397.475 3.897 30 50 GHEA Fc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1 19799783 TZLWFTIOHJWNHS-FYJGNVAPSA-N 376.273 3.740 30 50 GHEA C=CCc1ccc(OCCOCCOc2cc(C=O)ccc2OC)c(OC)c1 4701892 UKJVZVYBWNBHNV-UHFFFAOYSA-N 386.444 3.719 30 50 GHEA CC/C(=N\OC/C=C/Cl)C1=C(O)C[C@@H](C[C@@H](C)S(=O)(=O)CC)CC1=O 104529371 GLOKEOJMCXNRJB-GFAOMVDESA-N 391.917 3.526 30 50 GHEA in-vitro C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccncc1 778526 VGIWYWRFHPORAI-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA N#Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccn3)c(F)c2)s1 435489127 AGCUNZISNQAWBP-UHFFFAOYSA-N 389.433 3.534 30 50 GHEA O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2nncc(-c3ccccc3)n2)cc1 5016487 MDVGPUFCYMASJU-FYJGNVAPSA-N 385.387 3.684 30 50 GHEA N#CCc1ccc([C@@H](C#N)C(=O)CCCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 5714402 CEIFENKSILXOMH-LJQANCHMSA-N 390.399 3.646 30 50 GHEA C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 12574861 HXUVKTHRSXPFGI-UHFFFAOYSA-N 388.511 3.947 30 50 GHEA COc1cc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2Cc2ccccc2)ccn1 328606358 RFXPDFPWJJZFMF-RXVVDRJESA-N 392.459 3.569 30 50 GHEA C=CCn1c(N/N=C\c2ccc(N(CC)CC)cc2)nc2ccccc2c1=O 38193568 KHQHFWILRFFXNZ-KQWNVCNZSA-N 375.476 3.875 30 50 GHEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1cccs1 95011322 RZPCAEILZXDTRZ-GOSISDBHSA-N 393.468 3.613 30 50 GHEA Cc1c(C#N)c(NC(=O)CN2CC[C@@H]3CCCC[C@H]3C2)n(C[C@H]2CCCO2)c1C 252444047 VYHNSEOHRIBXOP-SLFFLAALSA-N 398.551 3.606 30 50 GHEA C#CC[C@@H](C(=O)O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1857780648 AKWCDOOBQGCSRS-MRXNPFEDSA-N 375.424 3.591 30 50 GHEA Sc1nnc(COc2ccccc2)n1/N=C/c1ccc(Br)cc1 1300798 FMBFBOMSPIWTGM-VCHYOVAHSA-N 389.278 3.791 30 50 GHEA COc1ccc(-n2cc(CNc3ccc(C#N)cc3Br)nn2)cc1 120070115 MTMDNCNAUJDZMS-UHFFFAOYSA-N 384.237 3.522 30 50 GHEA C=CCn1nc(-c2cc(OC)ccn2)nc1-c1cc2c(nc1O)CC(C)(C)CC2 1875341577 YHBTVFNLWKECBS-UHFFFAOYSA-N 391.475 3.817 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2ccccc2c1=O 808309 NCOBKMNMIUKYSH-UHFFFAOYSA-N 379.485 3.930 30 50 GHEA CSc1nnc(N2C(=O)C[C@@H](c3ccccc3F)C3=C2CCCC3=O)s1 1445843 MUIBCPCTIWHBMY-NSHDSACASA-N 389.477 3.927 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1F 17971683 HBOPIZWSYDAOFM-IBGZPJMESA-N 392.386 3.901 30 50 GHEA COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 4914072 DJGRBQQGWRFCMK-LSDHHAIUSA-N 381.453 3.539 30 50 GHEA C=CCc1ccccc1OC[C@H](O)CN1CCN(c2cccc(Cl)c2)CC1 22298860 SKLXZNQQSWZDGZ-OAQYLSRUSA-N 386.923 3.630 30 50 GHEA COc1ccc(NC(=O)/C(O)=C/C(=O)c2ccc(Br)cc2)cc1 100777453 LCLOZVBXDHNDBP-YBEGLDIGSA-N 376.206 3.721 30 50 GHEA Cc1ccc(C(=O)NC2CC2)cc1NC(=O)N(C)[C@H](C)c1cccc(C#N)c1 425626206 HESNXRYKIAUNCX-OAHLLOKOSA-N 376.460 3.984 30 50 GHEA Cc1cc(NC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)nn1C1CCCCC1 297410221 NDNYDXLKLLIRLZ-SFHVURJKSA-N 394.479 3.649 30 50 GHEA CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 252428391 BXROBWWXAGKEMJ-IMJPHPDISA-N 386.451 3.626 30 50 GHEA O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 1138453 XFVMDAOEMXWNEV-JHUUHBRDSA-N 387.435 3.729 30 50 GHEA O=C(O)C[C@@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccccc1 4694019 NJSHHPSZJHRPJH-OAQYLSRUSA-N 391.467 3.679 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1c(OC)cccc1OC 4943729 UYIITIWHSFUSCX-UHFFFAOYSA-N 379.416 3.582 30 50 GHEA CCOc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)cc1 5047806 VGWHTYFBNXGJDS-KKJJZKEWSA-N 387.892 3.903 30 50 GHEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(SC)cc2)cc1 6876074 XEHPOVVSCXDNQU-XDHOZWIPSA-N 385.518 3.932 30 50 GHEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@@H](CCc2c(F)cccc2F)C1 71753196 OYHQMADIJDHFNU-AWEZNQCLSA-N 385.414 3.731 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl 2055238 GVGGSZVESBMZFQ-LJQANCHMSA-N 389.879 3.888 30 50 GHEA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1cc(C#N)cn1C 95526990 JWHQDYYQCYJVMZ-UHFFFAOYSA-N 398.938 3.577 30 50 GHEA COc1cc(/C=C/C(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2c(c1)C[C@@H](C)O2 109195748 UAKJPRFVUAIUSX-RXNUUUNCSA-N 379.334 3.622 30 50 GHEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C)cc(OC)c1OC 6056039 MHAHUGJVOKLBBX-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 5445270 CGEGHJZXHUJTRX-NRFANRHFSA-N 399.450 3.931 30 50 GHEA Nc1nonc1/C(=N\OCc1ccc(Cl)cc1Cl)NCc1ccccc1 5376119 FQGDWAZXZGAQSP-UHFFFAOYSA-N 392.246 3.627 30 50 GHEA CC#CCN(Cc1ccco1)C(=O)c1cc(COc2cncc(Cl)c2)on1 15064788 VVSGYPMLOBHDFG-UHFFFAOYSA-N 385.807 3.561 30 50 GHEA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 4597234 QIYDSOFICXGVMH-HXUWFJFHSA-N 399.487 3.956 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 2055432 NVKKDZYCXKEHGI-LJQANCHMSA-N 389.879 3.888 30 50 GHEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O 4915919 UBVJFZNRGDHUFW-KBPBESRZSA-N 383.469 3.857 30 50 GHEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(F)cc1 10537113 RGWOWHZYSNAXCV-UHFFFAOYSA-N 387.436 3.561 30 50 GHEA CC(C)[C@@]12C[C@@H]1[C@@H](C)c1nc(N)c(C#N)c(-c3ccc(S(C)(=O)=O)cc3)c12 71735476 IWCHETNTQAAGJT-FFUDGTDTSA-N 381.501 3.637 30 50 GHEA CCCCCCCCn1c(N/N=C(\C)CCCC)nc2c1c(=O)[nH]c(=O)n2C 102295850 VOQFFCHDKSOGSV-HZHRSRAPSA-N 390.532 3.762 30 50 GHEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(F)c(F)c(F)c1 218359906 GDORWVZSHUYQCT-GFCCVEGCSA-N 390.313 3.642 30 50 GHEA Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)c(Cl)c1 1175781 HXILKFNMQLGQRE-VXLYETTFSA-N 386.304 3.680 30 50 GHEA Cc1c(/N=C/c2cc(Br)ccc2O)c(=O)n(-c2ccccc2)n1C 17819457 JEFLLTPGLKKXAE-RGVLZGJSSA-N 386.249 3.703 30 50 GHEA COc1cccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1 253471203 NRUMQCOWAWWCCF-QZTJIDSGSA-N 393.233 3.798 30 50 GHEA C=C(C)CCC(=O)N1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1 1857529507 DZTOIFDRKTZCEM-UHFFFAOYSA-N 376.522 3.534 30 50 GHEA CN(C)c1cccc(CCC(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)c1 1875368459 SGEOEWIRKWUMLE-JPYJTQIMSA-N 398.356 3.770 30 50 GHEA Cc1ccc(C(=O)C[n+]2cc(Br)cc3ccccc32)cc1[N+](=O)[O-] 4831572 JEVWWORPZXLKFO-UHFFFAOYSA-N 386.225 3.989 30 50 GHEA C=CCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 15066855 DOQCTZWMQQVIJL-UHFFFAOYSA-N 385.471 3.611 30 50 GHEA C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1C[C@H](OCC)[C@@]12CCCO2 222304220 ATKYQLOGPJYSHH-ZIFCJYIRSA-N 399.409 3.727 30 50 GHEA O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4914794 GFINPXOJNAXWKI-YOEHRIQHSA-N 380.375 3.738 30 50 GHEA N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 138097573 RLWFGRFNTJCAKV-FCGDIQPGSA-N 393.805 3.518 30 50 GHEA Cn1nccc1N1CCC[C@@H](/N=C(/O)C2(c3ccc(F)cc3)CCCCC2)C1=O 330119701 ATQRXGZJZKFDGC-GOSISDBHSA-N 398.482 3.913 30 50 GHEA COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1F 12026196 ADPYZLWJEHJGCR-NRFANRHFSA-N 395.474 3.663 30 50 GHEA C=CCCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12054002 SIBSRWPSOZWKQQ-UHFFFAOYSA-N 394.519 3.974 30 50 GHEA C=C(C)CN(CC)[C@@H]1CCc2c(c(C(=O)N(C)Cc3ccoc3)nn2CC)C1 14532643 WWNWHEZRQLSKMO-GOSISDBHSA-N 384.524 3.524 30 50 GHEA N#Cc1ccccc1N1CCN(Cc2ccc(F)c(C(F)(F)F)c2)CC1=O 91907467 VTOJBWLXRMBNPH-UHFFFAOYSA-N 377.341 3.565 30 50 GHEA CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(CO)CO 95644656 JGKIBUMNHSZUSL-SLDNAQRASA-N 390.520 3.817 30 50 GHEA in-vitro N#CCN1CCC(OC(=O)[C@@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)CC1 170594805 HGHBEIQSGQZLEH-SJLPKXTDSA-N 397.302 3.992 30 50 GHEA C=C(C)[C@H]1OCC[C@H]1CNC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1 225495809 VLGGNWAJZSEKJJ-YVEFUNNKSA-N 380.275 3.890 30 50 GHEA C=C(CN1CC[C@H](c2ccc(F)cc2)C1)C(=O)N(Cc1ccccc1)[C@H](C)CO 2325825930 ICQZTAKHYKECIH-KNQAVFIVSA-N 396.506 3.581 30 50 GHEA CN(/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 4755042 KAWVOIZPMBFDAN-MRCUWXFGSA-N 395.440 3.867 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccs2)cc1OC 4986753 AFBQJBAHWZPCMU-KGLIPLIRSA-N 383.469 3.770 30 50 GHEA CCOC(=O)c1c(C)oc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)c1C#N 17080775 HUHBUFKMHPTZGW-UHFFFAOYSA-N 395.371 3.552 30 50 GHEA N#Cc1ccccc1N1CCN(C(=O)c2cccc(-c3ccccc3)c2)CC1=O 82109357 MBVLXNLKEYHZFT-UHFFFAOYSA-N 381.435 3.714 30 50 GHEA CCOc1cc(/C=N/N2CCN(C)CC2)ccc1OCc1ccc(Cl)cc1 1151121 FIBTUSIYPRLKKW-HZHRSRAPSA-N 387.911 3.899 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 1189443 BZRGDCIOTGBBMF-PXLXIMEGSA-N 380.469 3.886 30 50 GHEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ncoc2C(C)C)C1 1857734887 WZJKNLVLPWYZJG-MRXNPFEDSA-N 383.448 3.609 30 50 GHEA CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\O)c1ccccc1 1129376 SGUXRCFGZURMOC-UHFFFAOYSA-N 384.251 3.541 30 50 GHEA CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Br)=C2)cc1 2955493 PZIMGLKUBUTHCB-LDADJPATSA-N 382.279 3.532 30 50 GHEA Cc1cc(C(F)(F)Cl)nc(SCC(=O)NCc2ccccc2)c1C#N 6400085 OCHMHFWFRKOKHL-UHFFFAOYSA-N 381.835 3.958 30 50 GHEA Cc1ccc(C)c(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)c1 32575587 HSLGGOYDPOCRHY-NHDPSOOVSA-N 388.880 3.659 30 50 GHEA CCn1cc(N=C(O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2C)ccc1=O 328602087 AAQVRIPTSSWMFC-UWJYYQICSA-N 392.459 3.728 30 50 GHEA COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1/C(O)=N/CCc1nc2ccc(F)cc2[nH]1 328608130 YDFUKGZCSJUDED-OPAMFIHVSA-N 395.434 3.950 30 50 GHEA CCOCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccccc1 1875253782 MIRBJVVOYKEACU-QCLNCQLRSA-N 397.500 3.683 30 50 GHEA COc1ccc2c(c1)c(CC(=O)N(C)O)c(C)n2C(=O)c1ccc(Cl)cc1 3800222 BSAKMPGFEXGHDL-UHFFFAOYSA-N 386.835 3.690 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccs1)c1ccc(F)cc1 18068541 TWPBIHBYUATHRE-PBHICJAKSA-N 387.432 3.645 30 50 GHEA N#CC1(c2ccccc2)CCN(CCC(=O)OCC(Cl)(Cl)Cl)CC1 71782887 XNNAMKGSHWOBCR-UHFFFAOYSA-N 389.710 3.847 30 50 GHEA N#Cc1ccnc(N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)c1 95506315 HZGBLQIIQDIQPV-OAHLLOKOSA-N 384.430 3.544 30 50 GHEA Cc1nn(-c2ccccc2)c(C)c1NC(=O)CO/N=C1/CCOc2ccccc21 170618291 AACVOQMUHYMZQL-PLRJNAJWSA-N 390.443 3.631 30 50 GHEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CCC(=O)O)c1ccnc2ccccc12 244774144 PONBXSSHHMVDIH-WSBRVHRESA-N 394.471 3.580 30 50 GHEA CCCCCCC[C@]1(C)NC(=O)N(CC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)C1=O 248379361 MPRLKIZTABBKSB-LGWBKDFWSA-N 391.556 3.598 30 50 GHEA N#Cc1c(F)cccc1CN1CCN(C(=O)c2c(Cl)cccc2Cl)CC1 428470113 YVASYVWXHMEVAF-UHFFFAOYSA-N 392.261 3.962 30 50 GHEA COc1ccc(N[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1 12449522 PQESDQHHXWJEPL-QFIPXVFZSA-N 378.516 3.894 30 50 GHEA C=CCSc1nnc2c(n1)O[C@H](c1ccccn1)N(C(C)=O)c1ccccc1-2 17441655 UKBNWFLFPSDVEU-LJQANCHMSA-N 391.456 3.656 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)o1 17836029 XSRKCTJRXUFBJY-LJQANCHMSA-N 392.386 3.901 30 50 GHEA CN(C[C@@H](O)COc1cccc(CN2CCC(C)(C#N)CC2)c1)C1CCCCC1 95505597 CMAXZNJSWDXWCU-JOCHJYFZSA-N 399.579 3.816 30 50 GHEA Cn1nccc1C1=C[C@H]2CC[C@@H](C1)N2/C(O)=N/C[C@H]1CCC2(CCCCC2)O1 328705950 AFDVTSNJGWPWHF-CEXWTWQISA-N 384.524 3.836 30 50 GHEA COc1ccccc1-c1noc(C2CCN(c3cc(C)ncc3C#N)CC2)n1 425265028 YHHDDPRFAWMEEX-UHFFFAOYSA-N 375.432 3.704 30 50 GHEA O=C1C[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4915606 SXPOTTPDMWJTHD-GOEBONIOSA-N 379.387 3.559 30 50 GHEA CCOC(=O)c1ccc(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1 299784364 XCBOSCIIVVBGBC-UHFFFAOYSA-N 377.444 3.953 30 50 GHEA C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)CC1 5347546 RCNBKLURJIGTHI-UHFFFAOYSA-N 391.519 3.720 30 50 GHEA Cc1cc(C)c(S(=O)(=O)N/N=C/c2cccc(Br)c2)c(C)c1 169904741 UUGBSPPAROXPLX-VCHYOVAHSA-N 381.295 3.687 30 50 GHEA CC(C)CCOc1ccc([C@H](C)NCc2cc(O)n3ncc(C#N)c3n2)cc1 2325850420 YBKDXXPKLBITJB-HNNXBMFYSA-N 379.464 3.582 30 50 GHEA COCC1(/N=C(/O)Cn2c(C)c(Br)c3ccccc32)CCOCC1 328593162 LYLWVZKBKAAOEJ-UHFFFAOYSA-N 395.297 3.864 30 50 GHEA CC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)c2c(C)nc(S)c(C#N)c2C[C@@]1(C)O 1857795504 RACNQDPTUCTMMR-NLWGTHIKSA-N 386.904 3.848 30 50 GHEA Cc1cccn2c(=O)c(/C=N/O)c(Nc3ccc(SC(F)F)cc3)nc12 945456 DSZZAIJLILRSAQ-AWQFTUOYSA-N 376.388 3.869 30 50 GHEA C#CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 2946260 SBDZMNPEPGTZAC-LDADJPATSA-N 394.408 3.843 30 50 GHEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)ccc2OC)c1 5408629 JKEVVZMREWRPMA-UDWIEESQSA-N 384.461 3.906 30 50 GHEA CC(C)C(=O)N1CCC[C@H](n2ccnc2-c2ccc(C#CC(C)(C)O)s2)C1 77303371 RKNJTCJGWCBAOU-INIZCTEOSA-N 385.533 3.554 30 50 GHEA N#Cc1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1F 216775592 HBUQWFPFUPQYEM-ZDUSSCGKSA-N 392.217 3.996 30 50 GHEA CC(C)(CC12CC3CC(CC(C3)C1)C2)NC(=O)N1CCn2nc(C#N)cc2C1 426737395 LFAINKUEBHORNP-UHFFFAOYSA-N 381.524 3.665 30 50 GHEA CN(C)Cc1ccc([C@H]2CCCN2C(=O)c2cccc(C#CC(C)(C)O)c2)cc1 1506396899 ZIZWOCUQOFYTCQ-HSZRJFAPSA-N 390.527 3.848 30 50 GHEA N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 2292761 FQMRGZDPTRWPJO-UHFFFAOYSA-N 393.468 3.513 30 50 GHEA C[C@@H](C(=O)O)n1cc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c2ccccc21 71763207 CPIVQXBVJRYTOA-ZDUSSCGKSA-N 383.411 3.865 30 50 GHEA OCC#Cc1csc(CN2CC[C@]3(CCCN(Cc4ccc(F)cc4)C3)C2)c1 12706092 JRACYCPBEDKEQM-QHCPKHFHSA-N 398.547 3.719 30 50 GHEA CCNc1nc(CSc2nc(C)cc(C)c2C#N)c(C(=O)OCC)s1 20606412 USXILQZIVVIKCG-UHFFFAOYSA-N 376.507 3.927 30 50 GHEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 100430158 FBVDNDLCKZGBJA-LJQANCHMSA-N 385.460 3.625 30 50 GHEA N#Cc1cnc(N2CCC3(CC2)C[C@H](N)c2ccccc2O3)c2sccc12 2325799996 FBEZYZMTDYUDBM-KRWDZBQOSA-N 376.485 3.989 30 50 GHEA COc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)c(OC)c1OC 1473691 FRWRCTOPUYTXCB-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA COc1ccccc1[C@@H](C(C#N)C#N)[C@@H](C(C)=O)C(=O)Nc1ccc(F)c(F)c1 3110533 FMPOUILSBSOVMB-WOJBJXKFSA-N 397.381 3.564 30 50 GHEA COc1cc(C(=O)O/N=C(/N)Cc2cccc3ccccc23)cc(OC)c1OC 4802591 ADZFTCMTEDATTQ-UHFFFAOYSA-N 394.427 3.537 30 50 GHEA O=S(=O)(N/N=C/c1ccccc1OCc1ccccc1F)c1ccccc1 5774730 RSYRVFZMPBRBPI-HYARGMPZSA-N 384.432 3.717 30 50 GHEA Cn1cc(C(=O)/C=C/c2cc(Br)c(Br)s2)cn1 6925507 BYDBGVXIXNEFHM-NSCUHMNNSA-N 376.073 3.903 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(CC)cc1 7759581 VRLXKBBXXZMSRW-UHFFFAOYSA-N 377.444 3.893 30 50 GHEA C=CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SC1=S 12343676 VUHODHWVPIWDSZ-YRNVUSSQSA-N 385.264 3.745 30 50 GHEA C=CCN(Cc1nc(-c2cccc3ccccc23)oc1C)[C@H]1CCS(=O)(=O)C1 15076227 PRVDLTMHYXFVJX-SFHVURJKSA-N 396.512 3.978 30 50 GHEA COc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1Br 19924480 MSILFLNMDJLDLV-KGENOOAVSA-N 388.309 3.609 30 50 GHEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 241776905 RTLGDWBESDTLFE-SYNHAJSKSA-N 387.480 3.542 30 50 GHEA COc1cccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)c1 5102297 KPSORQUNWGSRHJ-ZMOGYAJESA-N 375.432 3.511 30 50 GHEA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C#N)cc2)NC(=S)N1 1078814 MYKGUTRRAMZEED-LJQANCHMSA-N 376.485 3.607 30 50 GHEA N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)o2)sc2c1CCCC2 2396981 TYTBUTKZWALSJC-UHFFFAOYSA-N 397.485 3.674 30 50 GHEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)cc1OC 5577333 PJZJFCNHUYBFJB-QGZVFWFLSA-N 387.819 3.565 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([N+](=O)[O-])cc1 8996151 MLCGJDGZXXPGHY-SFHVURJKSA-N 390.395 3.726 30 50 GHEA CC(=O)O/N=C1C(=C2\C(=O)Nc3cc(Br)ccc32)\Nc2ccccc2\1 100030911 MENDIXKFTXYTHJ-DMDINBDXSA-N 398.216 3.505 30 50 GHEA CN(CCOc1ccccc1C#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 252511658 JCOGFZTXCVNGBR-MJGOQNOKSA-N 377.271 3.834 30 50 GHEA C=CC[C@]1(O)C(=O)N2C(=C1C(=O)OCC)c1ccc3ccccc3c1CC2(C)C 1031422 UTUXJAAUEQIECV-XMMPIXPASA-N 391.467 3.598 30 50 GHEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1F 1119062 GRBZJMABLFOUIY-UHFFFAOYSA-N 398.463 3.913 30 50 GHEA COc1cccc(-c2cc[n+](CC(=O)c3ccc(Br)cc3)cn2)c1 5671134 MHZXVYGHAFZXLP-UHFFFAOYSA-N 384.253 3.690 30 50 GHEA O=C(Nc1cccc(F)c1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 105270492 BZFOBRFEYUJMDR-NSHDSACASA-N 385.157 3.959 30 50 GHEA N#Cc1c(Cl)nsc1N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O 170642201 YYIWKPLCIPIKLT-LBPRGKRZSA-N 398.822 3.877 30 50 GHEA CN1CC[C@H](/N=C(/O)c2coc(C3CCOCC3)n2)[C@H]1c1ccc(F)c(F)c1 329914433 PEKJOZDWKHVVRD-FUHWJXTLSA-N 391.418 3.597 30 50 GHEA Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)/C(=N/O)CC1(CCNCC1)O2 827602382 FNYLTFQJOLVJJV-NCELDCMTSA-N 390.439 3.851 30 50 GHEA C#CCCC1(CCNC(=O)Cn2c(-c3scnc3C)nc3ccccc32)N=N1 2325887438 RJJVOZYTMXKEQT-UHFFFAOYSA-N 392.488 3.550 30 50 GHEA COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC#N 2913815 BJUZZLYUPNVCIE-LDADJPATSA-N 396.493 3.999 30 50 GHEA O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1ccc(OC(F)F)cc1 25559989 SKEPIIHZKCLGBJ-DNTJNYDQSA-N 394.175 3.826 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 17080094 FRPNJDBGQARFLL-CRAIPNDOSA-N 392.411 3.608 30 50 GHEA N#CC1(c2ccccc2)CCN(C(=O)C2CCN(Cc3ccco3)CC2)CC1 95368776 JDIXZPMMFJNKNL-UHFFFAOYSA-N 377.488 3.576 30 50 GHEA N#C[C@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CCCCC1 170652113 BHYYWJVTKATTJX-AWEZNQCLSA-N 378.354 3.958 30 50 GHEA Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 5446300 MOXNJZXPFPKWSM-UYAOXDASSA-N 377.440 3.752 30 50 GHEA C=CCN[C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 14996282 TUVVZBIQRVVWDG-OAHLLOKOSA-N 399.947 3.987 30 50 GHEA C[C@H](NCc1[nH]cc2c1CCS2(=O)=O)c1ccc(-c2cccc(C#N)c2)cc1 2325859828 LZENKAXZVLNBKP-HNNXBMFYSA-N 391.496 3.734 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1)c1ccccc1 13209292 DKNWWWNWSKUQKZ-HXUWFJFHSA-N 386.407 3.566 30 50 GHEA C=CCn1c(=O)c(CNCc2ccc3c(c2)OCO3)cc2cc3c(cc21)CCC3 14997119 JQDQOXVSJUDVRI-UHFFFAOYSA-N 388.467 3.695 30 50 GHEA N#Cc1ccc(CNC(=O)N2CC[C@H](C(F)(F)F)C3(CCOCC3)C2)cc1F 333877536 QTTSGCGOACJAJA-INIZCTEOSA-N 399.388 3.588 30 50 GHEA CC(C)(C)[C@H](Cn1ccnc1)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 426693780 OPWLLPKQYFIJHQ-IBGZPJMESA-N 379.508 3.565 30 50 GHEA N#Cc1cc(-c2ccccc2)c(-c2ccccc2)nc1N1C[C@@H](CO)C2(COC2)C1 1875288030 KYKJRBKIUIIHNV-NRFANRHFSA-N 397.478 3.732 30 50 GHEA C#CCCC1(CCC(=O)N2CCC[C@@H]2[C@@H]2CCCN2Cc2ccccc2)N=N1 2325892556 RPRPMSDZIDAEHP-LEWJYISDSA-N 378.520 3.998 30 50 GHEA N#CCc1ccc([C@H](C#N)C(=O)CCC(=O)[C@@H](C#N)c2ccc(CC#N)cc2)cc1 1613741 ZAHKXGNVQAXESN-VXKWHMMOSA-N 394.434 3.652 30 50 GHEA Cc1ccccc1C[C@@H]1S/C(=N/N=C/c2ccc(OC(C)C)cc2)NC1=O 4725302 VSDOWEZTCKXUKJ-MEGCXXLRSA-N 381.501 3.946 30 50 GHEA C=CCSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 4755113 WSUWCTVLKSYYFO-OAHLLOKOSA-N 383.389 3.821 30 50 GHEA C=CCCCS(=O)(=O)N1CC(C)(C)[C@H]1c1nccn1-c1ccc(F)cc1 952894749 QHSHWIXYOBKJRK-QGZVFWFLSA-N 377.485 3.690 30 50 GHEA Cc1c(C(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)[nH]c2c1C(=O)CCC2 1776002948 ODLUZTHCWNJJHY-RCDICMHDSA-N 398.312 3.541 30 50 GHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)o1 2190624 UOZNIPKLLFWIDY-IBGZPJMESA-N 375.490 3.852 30 50 GHEA C=CCSc1nnc([C@H]2CCCN(Cc3cc(Cl)ccc3O)C2)n1C 20534633 FXIURDOSXFRCER-ZDUSSCGKSA-N 378.929 3.832 30 50 GHEA CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 426693782 OPWLLPKQYFIJHQ-LJQANCHMSA-N 379.508 3.565 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N(Cc1ccccn1)C[C@H]1CCCO1 1506426482 OVZCGVUCZIFGAL-HXUWFJFHSA-N 390.483 3.796 30 50 GHEA Clc1cc(Cl)c(OCCOc2ccccc2)c(/C=N/n2cnnc2)c1 2978019 VIRMFYQNGNYLAH-LSHDLFTRSA-N 377.231 3.925 30 50 GHEA C[C@@H]1CCc2sc(NC(=O)[C@H]3CC(Cl)=CC[C@@H]3C(=O)O)c(C#N)c2C1 4181108 ALGGPDBMSJBQIC-CDMKHQONSA-N 378.881 3.917 30 50 GHEA N#Cc1ccccc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cccs2)C1 72433276 FIJMVUWLXUSJTE-PZJWPPBQSA-N 379.529 3.675 30 50 GHEA CC1(C)OB([C@@]23CCN(C(=O)CCc4ccc5c(c4)CCO5)C[C@@H]2C3)OC1(C)C 1776002907 LMRAPOBZRNFJRV-FDDCHVKYSA-N 397.324 3.639 30 50 GHEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C1=O 1143335 PXTWEGOJFYWLJO-CPNJWEJPSA-N 379.485 3.830 30 50 GHEA COP(=O)(OC)[C@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl 6169873 WSJOSNBNRRNBEA-VIFPVBQESA-N 397.600 3.574 30 50 GHEA CC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1cccc([N+](=O)[O-])c1 6197260 JTCKYSYEJBNINA-INIZCTEOSA-N 395.396 3.694 30 50 GHEA C=CCOc1cc(Cl)c(CN2CCC[C@@H](C(=O)N3CCCC3)C2)cc1OC 820491558 OCIBWAWPCGKFSZ-MRXNPFEDSA-N 392.927 3.748 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(OCC[C@@H]3CCCN3C)cc2OC)N=N1 2325899905 DFBUUPJOUZMIIP-KRWDZBQOSA-N 398.507 3.853 30 50 GHEA C=C(C)COc1cccc(C(=O)NCc2nc(-c3ccc(OC)cc3)no2)c1 12379181 OVJXRACPWXDJAM-UHFFFAOYSA-N 379.416 3.630 30 50 GHEA C=CCNC(=O)c1sc2ncnc(NCc3cccc(OC)c3OC)c2c1C 15008018 RDVRCATWCHZQQO-UHFFFAOYSA-N 398.488 3.545 30 50 GHEA N#Cc1cc(C[C@H]2CCN(C(=O)c3ccc(CN4CCCC4)o3)C2)ccc1F 2325796987 OEPXUBPERGLZIC-QGZVFWFLSA-N 381.451 3.591 30 50 GHEA CC(C)(C)OC(=O)NC1CC(C#CC(=O)N2CCc3sc(Cl)cc3C2)C1 2325799286 FYCKGUNKXKUCDT-UHFFFAOYSA-N 394.924 3.593 30 50 GHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc(Cl)cc1)c1ccco1 1153124 RXGYWEVZFMGQIN-OAHLLOKOSA-N 381.775 3.506 30 50 GHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1 2927341 JYPGJLSMGBCXNI-LJQANCHMSA-N 387.501 3.656 30 50 GHEA C#C[C@](C)(CC)NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12 4686692 HCDMYPYTVPEQEP-OAQYLSRUSA-N 398.413 3.874 30 50 GHEA C=CCCC(=O)N1CCCC[C@H]1C(=O)Nc1cccc(-c2nnc(C)s2)c1 11772622 IAGGXZQTCJMTLM-KRWDZBQOSA-N 384.505 3.799 30 50 GHEA C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(C)cc4)on3)cc21 32593402 VFJGPIJNNCONNK-UHFFFAOYSA-N 389.411 3.814 30 50 GHEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(O)cc1 100819806 COUZFTSZNBQEGY-OLRQPGBRSA-N 399.447 3.678 30 50 GHEA O=C(c1ccccc1F)N1CC(C(F)(F)F)(C(F)(F)F)N=C2C=CC=CN21 221275058 CIYNPTCEWADRCB-UHFFFAOYSA-N 393.262 3.844 30 50 GHEA CCOC(=O)c1c(C)nc2n(/N=C/c3ccccc3[N+](=O)[O-])c3ccccc3n12 1187927 FILAOIAXAUOFFZ-CIAFOILYSA-N 391.387 3.565 30 50 GHEA C=CCOC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1nc2ccc(OCC)cc2s1 2893027 MJBMFCNREZVNOJ-CABCVRRESA-N 386.473 3.945 30 50 GHEA COc1cc(OC)c(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)c(OC)c1 5442991 IFMIVHPXBFCFRS-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc([C@@H](C)CC)cc2)ccc1O 17076991 JMNSRVQCVDHYLL-ZXOFLVKFSA-N 376.478 3.617 30 50 GHEA O=C1/C(=C/c2c(Br)cncc2Br)Oc2cc(O)ccc21 253427824 OCGNPMRFFQUFSB-PQMHYQBVSA-N 397.022 3.928 30 50 GHEA CCOC(=O)/C(=C/Nc1ncc(C(F)(F)F)cc1Cl)C(=O)C(F)(F)F 261494763 DUMVRELWXQZCHP-FNORWQNLSA-N 390.667 3.744 30 50 GHEA COc1ccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)cc1 1168598 KRYMHFJIXIVISB-ZMOGYAJESA-N 375.432 3.511 30 50 GHEA COc1ccc(C(=O)O/N=C(/N)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 4907468 HGILLBCWWNCWJB-UHFFFAOYSA-N 398.202 3.582 30 50 GHEA Cc1cc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)ccc1Br 5092454 VKEIYUPGJSRENX-UHFFFAOYSA-N 397.656 3.653 30 50 GHEA N#CCCCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c2ccccc21 225520189 FZAOSEHSMAFUQC-UHFFFAOYSA-N 375.428 3.646 30 50 GHEA COC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1 217635670 WSRSZHQBXMKXDL-HNNXBMFYSA-N 378.380 3.783 30 50 GHEA biogenic Cc1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)[C@@H]2COc3cc(C)c(C)cc32)on1 329985626 RGSYYOMTMKWGOE-TXPKVOOTSA-N 387.455 3.645 30 50 GHEA COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccc(Br)cc1 5012677 OJTXXBCOUXBGGC-UHFFFAOYSA-N 383.629 3.588 30 50 GHEA O=C1C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C1Cl 13563660 JIXMIXHCFSEFHF-RQZCQDPDSA-N 385.055 3.864 30 50 GHEA O=S(=O)(O[C@H]1C[C@H]2O[C@H]1c1ccccc12)c1ccc(Br)cc1 245482638 XAYUTBUIXNEVPQ-PMPSAXMXSA-N 381.247 3.739 30 50 GHEA N#Cc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1 1099708 JDDSTBKJFYWBTA-GOSISDBHSA-N 381.435 3.802 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc2ccccc12 2057131 HUUFUAJGOULUSQ-JOCHJYFZSA-N 391.467 3.997 30 50 GHEA CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 105207440 SGPVVBWVNFGGGK-OIOCTLQLSA-N 386.451 3.770 30 50 GHEA Cc1c(C(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)[nH]c2c1C(=O)CCC2 1776002947 ODLUZTHCWNJJHY-PEBXRYMYSA-N 398.312 3.541 30 50 GHEA N#CCN1CCC(OC(=O)[C@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)CC1 170594807 HGHBEIQSGQZLEH-FUHWJXTLSA-N 397.302 3.992 30 50 GHEA C(=N/N=c1\[nH]n2cnnc2c2ccccc12)\c1ccc(OCc2ccccc2)cc1 1298723 UPGJWLXYLIXRFG-ZVHZXABRSA-N 394.438 3.724 30 50 GHEA COc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)c2ccc(F)cc2)cc1 2291180 MLWUFHMJJMSRFY-UHFFFAOYSA-N 393.422 3.771 30 50 GHEA Cc1nc2c(C#N)cnn2cc1C(=O)N[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)C1 2325784849 OEYONHALSCRQTM-SAZUREKKSA-N 399.376 3.604 30 50 GHEA CC(=O)OC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](OC(C)=O)CC[C@H]12 257347533 KLEGWZSOQSZBCO-YTAOHXRWSA-N 388.504 3.993 30 50 GHEA Cc1cc(=O)nc(/N=C(/NC(=O)c2ccccc2)Nc2cccc(Cl)c2C)[nH]1 2210756 LLINZWAQGSLOCL-UHFFFAOYSA-N 395.850 3.570 30 50 GHEA COc1cccc(CN2CCC[C@@H](NCc3ccc(C#CC(C)(C)O)cc3)C2)c1 19640672 OHXZRUUMMFPBLR-HSZRJFAPSA-N 392.543 3.572 30 50 GHEA COCc1cc(C)nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1C#N 4865992 PLYMLEDYLXUWQE-UHFFFAOYSA-N 385.533 3.585 30 50 GHEA C=CCOc1ccc([C@@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1 245326479 KSBQVHUJCKXUPQ-MOXQZVSFSA-N 388.427 3.760 30 50 GHEA N#Cc1ccc(NC(=S)N(CCO)CCc2ccccc2)cc1C(F)(F)F 1875298940 SQPVFJPEMATAFY-UHFFFAOYSA-N 393.434 3.811 30 50 GHEA C=CCOc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)OCC 2857928 WAHDJWQLBVDCRZ-HXUWFJFHSA-N 394.496 3.745 30 50 GHEA O/C(=N/CCc1nccs1)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1 328607159 UXMCPRTVXJPKHL-YJBOKZPZSA-N 386.452 3.745 30 50 GHEA C=CCN(CC=C)Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 12583148 GDSDLJZTWLDQCK-XMMPIXPASA-N 392.543 3.659 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccnc1 719738 JJXVOWXHQVWJKH-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA Cc1ccc(N2CCC(C(=O)Nc3ccc(Br)c(C#N)c3)CC2)nc1 839389528 UWNIZVIJOXUYLE-UHFFFAOYSA-N 399.292 3.879 30 50 GHEA C#CCCC1(CCC(=O)N2CCC(c3nccc(-c4cccnc4)n3)CC2)N=N1 2325900144 MKOBOBXROUUWMY-UHFFFAOYSA-N 388.475 3.600 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccccc2N2CCC(CN(C)C)CC2)N=N1 2325892420 MSHDJQWORGXFJE-UHFFFAOYSA-N 381.524 3.759 30 50 GHEA O=C(ON1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1 799131 CWUJZPKTZMBEEW-LIKPIUCQSA-N 395.414 3.651 30 50 GHEA C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)cc1 2938762 ONJSTRJFZMBTNI-MOSHPQCFSA-N 391.448 3.926 30 50 GHEA Cc1ccc(/N=C(\N)c2cc(I)cc([N+](=O)[O-])c2)cc1 20363955 INILDPXHIVZKMM-UHFFFAOYSA-N 381.173 3.545 30 50 GHEA N#Cc1ccc(-c2nnc(CN(Cc3ccc(F)cc3)C3CCOCC3)o2)cc1 252483278 DYIGSZYACPBQKG-UHFFFAOYSA-N 392.434 3.929 30 50 GHEA Cc1ccc(Cc2ccccn2)cc1N=C(O)N1CCC[C@@]2(CN=C(O)C2)C1 328725593 ZCYGTXNNKDFHEN-JOCHJYFZSA-N 378.476 3.969 30 50 GHEA C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O 2938276 YHCXZZZOBKHLPP-DHDCSXOGSA-N 387.800 3.968 30 50 GHEA O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 6565594 SSJWWTLHCNNLOG-INIZCTEOSA-N 392.238 3.564 30 50 GHEA COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/[C@@H]3[C@H](C)C=C(C)C[C@H]3C)c(O)nc12 245325718 HSDNTQVKHHCNKZ-AQYSRGBPSA-N 380.448 3.664 30 50 GHEA COc1ccccc1N1CCN(/N=C/c2ccc(Br)s2)CC1 1215249 UJVKQXVGQHDQSY-LDADJPATSA-N 380.311 3.675 30 50 GHEA C=CCN(CC=C)Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 12583152 GDSDLJZTWLDQCK-DEOSSOPVSA-N 392.543 3.659 30 50 GHEA N#CCc1ccc([C@@H](C#N)C(=O)CCC(=O)[C@@H](C#N)c2ccc(CC#N)cc2)cc1 18059029 ZAHKXGNVQAXESN-SZPZYZBQSA-N 394.434 3.652 30 50 GHEA CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ncn[nH]1 5003046 IZAQTMXLLUZPLS-ZKSHXGKMSA-N 386.506 3.579 30 50 GHEA C=CCn1c(SCCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C 8398584 UJHAGSWMSSGQSA-UHFFFAOYSA-N 378.542 3.842 30 50 GHEA C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(Cl)nn1 65363691 ZQXIOTTXZNHOAJ-CQSZACIVSA-N 395.850 3.663 30 50 GHEA N#Cc1ccsc1N=C(O)CN1C[C@H]2CCC[C@@]2(c2nc(CC3CC3)no2)C1 328606126 QNECTNXWTGWHEZ-FOIQADDNSA-N 397.504 3.597 30 50 GHEA C=CC[C@@H](Cc1ccccc1)NC(=O)C(=O)Nc1cnc2c(F)cccc2c1 1875300325 YJMWVPQFJGKIRB-KRWDZBQOSA-N 377.419 3.616 30 50 GHEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1 2521703 NUVHYZBOIAEFEK-OEAKJJBVSA-N 377.469 3.877 30 50 GHEA Cc1c(Br)cnn1[C@H](C)C(=O)Nc1sc2c(c1C#N)CCC2 2778961 WBKXBHRTXMQJIX-SECBINFHSA-N 379.283 3.576 30 50 GHEA C=CCN(CC=C)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 19146320 MAWORSPYSVMIEL-UHFFFAOYSA-N 379.382 3.812 30 50 GHEA COc1cc2c3c(c1)/C(=N\OC(=O)c1ccccc1)C(=O)N3C(C)(C)C=C2C 1848442435 MZWCIIAVYNSUAZ-PTGBLXJZSA-N 376.412 3.798 30 50 GHEA COC(=O)c1sc(NC(=O)Cc2ccc(Br)cc2)c(C#N)c1C 2872751 DAJYGSLVVUMJCN-UHFFFAOYSA-N 393.262 3.659 30 50 GHEA Cc1cc(O)nc(NN=C(N=Nc2ccc(C(=O)O)cc2)c2ccccc2)n1 253532968 LYGOOYSZLYPAOV-UHFFFAOYSA-N 376.376 3.746 30 50 GHEA CC(C)(C)c1ncc2c(n1)CN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 952970055 RMSJVKQSHRXXDT-UHFFFAOYSA-N 375.472 3.823 30 50 GHEA O=C1N/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1cccc(Cl)c1Cl 18209395 YEXLYAOBQPXVBP-IEEVUCOHSA-N 394.283 3.863 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 19794452 ACTLPFXHNDIRFW-OAQYLSRUSA-N 392.499 3.915 30 50 GHEA Cc1cc(Cl)ccc1OCC(=O)O/N=C(\N)c1ccc(Br)cc1 5034825 ZDKNYEAOUVRXBS-UHFFFAOYSA-N 397.656 3.653 30 50 GHEA Cc1sc(Br)cc1S(=O)(=O)Nc1ccc(F)cc1C#N 124586062 OFDAGEZETXLHNR-UHFFFAOYSA-N 375.244 3.631 30 50 GHEA Cc1cc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)n(-c2ccc(F)cc2)n1 171149081 PGOQEXQWAHAIAI-UHFFFAOYSA-N 390.827 3.646 30 50 GHEA O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/C(=O)c1ccc(Br)s1 5013455 GQYIDEVZGJEETO-TWGQIWQCSA-N 379.191 3.637 30 50 GHEA Cc1ccc(CN2CCN(/N=C\c3cc(Br)ccc3O)CC2)cc1 19773194 FALYANJBKWCKGZ-BKUYFWCQSA-N 388.309 3.615 30 50 GHEA C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1ccc(Br)cc1 2757784 WEWXWMISRGCGEN-HNNXBMFYSA-N 379.254 3.539 30 50 GHEA CC1(C)CC(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)CC(C)(C)N1 9576532 HMQREGIPXMADGF-UHFFFAOYSA-N 396.560 3.631 30 50 GHEA COc1cc(/C=N/n2c(Cc3c[nH]c4ccccc34)n[nH]c2=S)ccc1O 43761230 SKJCSZKDZQPZEN-UFFVCSGVSA-N 379.445 3.609 30 50 GHEA Cc1cccc(C)c1Oc1ncccc1CNC(=O)c1cc(C#N)c(O)nc1C 67759009 HVURHEGIGCSUCR-UHFFFAOYSA-N 388.427 3.701 30 50 GHEA CN(C)Cc1nc(C(C)(C)/N=C(/O)[C@H]2C[C@@]23CC(C)(C)Oc2ccccc23)no1 328603932 HNKIYNNWOIZDOU-QRQCRPRQSA-N 398.507 3.842 30 50 GHEA O=S1(=O)CCN(/C(O)=N/[C@@H](c2ccccc2)C2CCC2)CC12CCCCC2 329774526 MIQCVMZRCRJJLB-IBGZPJMESA-N 390.549 3.875 30 50 GHEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@H](CCc2ccc(F)cc2F)C1 71663021 HAJIMAAFMCTARS-CQSZACIVSA-N 385.414 3.731 30 50 GHEA N#Cc1ccccc1CN1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2=O)C1 426503716 VMRMKNQKYSLCEM-QHCPKHFHSA-N 395.453 3.851 30 50 GHEA 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(OCc2ccccc2)cc1 239331354 KNCBQTFWQZHXCK-CSCWZEDUSA-N 398.462 3.653 30 50 GHEA COc1ccc(CCN(C[C@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1 96140707 MTKIXAPQVTUQJY-OAQYLSRUSA-N 379.460 3.822 30 50 GHEA Cc1cc(C(F)(F)F)nc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)n1 827801547 SOFPDBDELDGWHU-UHFFFAOYSA-N 389.377 3.627 30 50 GHEA COc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c(OC)c1OC 1307853 JUKOWADVHYLTFF-YBFXNURJSA-N 376.482 3.896 30 50 GHEA C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccnc1 2264994 PKCFWSFEDBFPJS-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccc(C)c1 1117842 QRMBYDIYGNCKJN-UHFFFAOYSA-N 385.518 3.935 30 50 GHEA C=CCNC(=O)N1CCc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2C1 12465201 NTHCIIWGPAJQRH-UHFFFAOYSA-N 375.472 3.611 30 50 GHEA Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H]2CCCC[C@@]21c1ccccc1 162739827 DKGVHMTUMRTQKK-YADARESESA-N 389.499 3.724 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2)nc2sc(C)c(C)c2c1=O 628427 PWZHFQYUFBKCQT-UHFFFAOYSA-N 385.514 3.992 30 50 GHEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CCc1cscn1 328602101 AELIIYYTDKCPSR-LPHOPBHVSA-N 382.489 3.914 30 50 GHEA C#CCCC1(CCC(=O)N[C@@H]2CCC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)N=N1 2325892387 LKMGZIHYZUPLNZ-QHAWAJNXSA-N 378.520 3.759 30 50 GHEA N#Cc1ccc(Br)c(COc2cc(Br)cnc2C=O)c1 1473096690 TXANZOROGQQUFS-UHFFFAOYSA-N 396.038 3.870 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2)cc1 6819575 NZTJOYZPOWEGPD-LPHOPBHVSA-N 377.440 3.708 30 50 GHEA COc1cc(/C=N/O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 16195571 YKHOIIFXCIILGF-CAOOACKPSA-N 381.182 3.753 30 50 GHEA CSc1nc(N/N=C/c2ccc(F)cc2)c2c3c(sc2n1)CN(C)CC3 20814298 QXEJSVXQQOGYTN-AWQFTUOYSA-N 387.509 3.986 30 50 GHEA CC1(C)OB(c2ccc(NC(=O)NCc3ccccc3Cl)cc2)OC1(C)C 1857778068 FTSJDYPTZZFGGR-UHFFFAOYSA-N 386.688 3.961 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1 1216319 FQXFGPMPRRDVRN-PXLXIMEGSA-N 380.469 3.886 30 50 GHEA C[C@H](Cn1cc(Br)cn1)C(=O)Nc1sc2c(c1C#N)CCCC2 2791465 KKZIVMQXCKWIDS-SNVBAGLBSA-N 393.310 3.732 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 3211724 XVECVAGBDHULHI-HTAPYJJXSA-N 389.451 3.927 30 50 GHEA C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 12343789 SGDAVKJVXCFGDB-UHFFFAOYSA-N 395.478 3.592 30 50 GHEA N#C[C@@](c1ccccc1F)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20405230 QYENNOPLSHJLEI-QGZVFWFLSA-N 399.775 3.992 30 50 GHEA CC1(C)COP(=O)(N=C2CCCN2P2(=O)OCC(C)(C)CO2)OC1 1857524780 NNUGKTWOQSXMOC-UHFFFAOYSA-N 380.318 3.843 30 50 GHEA N#Cc1cc(Cl)ccc1N1CCC(C(=O)NCCc2ccccc2F)CC1 1875255536 RVDDKRXUIGUHKK-UHFFFAOYSA-N 385.870 3.926 30 50 GHEA COc1ccc(Br)cc1C(=O)/N=C(\N)NC1CCCCCCC1 71775211 ALTOCNFXIMCYPK-UHFFFAOYSA-N 382.302 3.615 30 50 GHEA N/C(=N/C[C@H](c1ccc(Cl)cc1)N1CCOCC1)Nc1ccc2c(c1)CCC2 303988499 WRBGCADIQCEUFK-OAQYLSRUSA-N 398.938 3.629 30 50 GHEA C=CCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 11784648 XSPLFRAFEYBQDW-UHFFFAOYSA-N 390.487 3.903 30 50 GHEA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 19771503 BCVSKGNFSZEPKL-JOCHJYFZSA-N 388.467 3.835 30 50 GHEA CC1(C)CN(C(=O)C2(C#N)CCOCC2)C[C@@H](c2cccc(C(F)(F)F)c2)O1 294015452 WETZLQVHJMXFCT-INIZCTEOSA-N 396.409 3.704 30 50 GHEA N#Cc1c(SCc2cccc(C(F)(F)F)c2)sc2c(O)[nH]c(=O)nc12 4987666 YEOVPPAZDOLDSK-UHFFFAOYSA-N 383.376 3.873 30 50 GHEA CC(C)c1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(F)cc2)cc1 17078835 LQTQVDLNMMHWKJ-UUYOSTAYSA-N 386.452 3.652 30 50 GHEA CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1 19880455 ZXLASMGAMDNLNY-NRFANRHFSA-N 392.499 3.950 30 50 GHEA N#Cc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)nc1 95503610 DFQYJUOBZTYPHJ-SFHVURJKSA-N 399.454 3.996 30 50 GHEA Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)c2c(F)cc(C#N)cc2F)c1C 152716145 AHLORKXTKBFQGD-UHFFFAOYSA-N 377.354 3.763 30 50 GHEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(N3CC[C@H](c4nc(C)no4)C3)o2)cc1 1857798900 FVTODXYNMZLGPN-BHYGNILZSA-N 391.431 3.511 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1 4725963 NFVIFHQKHQBINW-MRXNPFEDSA-N 396.306 3.960 30 50 GHEA C=CCN1CC[C@H](N(C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)C1=O 240465797 GAHYTANOLMMSLB-KRWDZBQOSA-N 393.443 3.845 30 50 GHEA CSCCN1CCN(C(=O)c2ccc(-c3ccc(C#N)cc3C)cc2)CC1 584901536 NXMLHJCVWCHODI-UHFFFAOYSA-N 379.529 3.655 30 50 GHEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 19928492 XYVZZLHPGIJLOO-HXUWFJFHSA-N 398.503 3.655 30 50 GHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC 4913920 JKWAXWZCSSPBMH-KBPBESRZSA-N 383.469 3.770 30 50 GHEA C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2csc(N)n2)c(C)n1 65366075 QPDRUZJGUJOCPB-UHFFFAOYSA-N 376.489 3.995 30 50 GHEA CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)SCCOC)[C@@H]1CC 100086541 DMVMFYWYJCPZGS-INIZCTEOSA-N 389.517 3.770 30 50 GHEA in-vitro C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ncnc2sc3c(c12)CCC3 170596348 KKFQIMCDNZIRSL-OAHLLOKOSA-N 389.528 3.762 30 50 GHEA COc1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1OC 4725346 PQYVCNAZBXRPCW-UHFFFAOYSA-N 383.231 3.682 30 50 GHEA CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 4952471 XNUQHZGUADFLDM-NRFANRHFSA-N 388.471 3.719 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 17080093 FRPNJDBGQARFLL-MAUKXSAKSA-N 392.411 3.608 30 50 GHEA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1OC 19535719 KKHHYYIYNKEVRY-FQEVSTJZSA-N 385.460 3.623 30 50 GHEA CC(C)(C)c1ccc(CN2CCN(C(=O)Nc3ccc(C#N)nc3)CC2)cc1 96148901 YXTDOBAYHHNNKA-UHFFFAOYSA-N 377.492 3.600 30 50 GHEA Cc1nc2nc[nH]n2c(=O)c1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 137952917 XBYLIILDHYYPLU-GZIVZEMBSA-N 387.321 3.755 30 50 GHEA CC(C)n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)c1nc(C(C)(C)C)no1 328608405 YWYWWNZHHHIYPM-YDHLFZDLSA-N 375.473 3.940 30 50 GHEA COc1cccc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(N)c2C#N)c1 71751781 HXXASFIAKRACOX-UHFFFAOYSA-N 386.455 3.715 30 50 GHEA C=C(Cl)CSc1nnc(CCNC(=O)C2CCC2)n1-c1ccc(F)cc1 299772841 BDWZILQCUYFWKK-UHFFFAOYSA-N 394.903 3.710 30 50 GHEA C#CCCC1(CCC(=O)N[C@@H](C)[C@@H](OC2CCOCC2)c2ccccc2)N=N1 2325892553 ROKLJVXKBZDQOC-LAUBAEHRSA-N 383.492 3.784 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 626239 AGYGSGDDSUUXGN-HXUWFJFHSA-N 399.487 3.871 30 50 GHEA C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(SC)cc1 2502008 XDMPPEDXVDEHDG-QGZVFWFLSA-N 388.514 3.788 30 50 GHEA C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 5725821 RRVZGKABKUXLEJ-FOWJPOPOSA-N 394.456 3.657 30 50 GHEA Cc1ccc(/N=C2/S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C 18128410 WDKGBNLQMAVIFI-DRGFOCDESA-N 395.528 3.614 30 50 GHEA C=C(C)CN1CCN(c2cc(C)nc3c(C)c(-c4ccc(OC)cc4)nn23)CC1 40216847 HNZWNYHSXWHBOQ-UHFFFAOYSA-N 391.519 3.720 30 50 GHEA COc1ccc(C(=O)/C=C(\OB(F)F)c2ccc(OC)cc2OC)c(OC)c1 169794532 OEYBTGKWGCJRSE-ODLFYWEKSA-N 392.163 3.885 30 50 GHEA biogenic CCOC(=O)c1ccccc1N=CC(C#N)=[S@](=O)(O)c1ccc(Cl)cc1 334158028 IQOOUCHMMWBTTP-UHFFFAOYSA-N 390.848 3.731 30 50 GHEA C=CCN(C)Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(O)(c2ccccc2)C3)cc1 2325761994 NPVASQGJPPGQJG-GOTSBHOMSA-N 390.527 3.959 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C/c2c(Cl)cccc2Cl)cc1[N+](=O)[O-] 4699171 GXNWXOBNRIHYQP-CAOOACKPSA-N 388.232 3.522 30 50 GHEA Cc1c(C#N)c(NC(=O)CN2CC[C@@H]3CCCC[C@H]3C2)n(C[C@@H]2CCCO2)c1C 252444048 VYHNSEOHRIBXOP-UFYCRDLUSA-N 398.551 3.606 30 50 GHEA N#Cc1c(N)nc2c(c1-c1c[nH]c3ccccc13)CN(Cc1cccnc1)CC2 72163497 MKKSKAMNEYVKPZ-UHFFFAOYSA-N 380.455 3.637 30 50 GHEA N#C[C@@H]1CNCC12CC(C(=O)Nc1cc([C@@H]3CC3(F)F)cc(C(F)(F)F)c1)C2 1875312786 AMNOSNFLJUTASM-QHZIWVDMSA-N 399.363 3.906 30 50 GHEA CC(C)C#CC(=O)N1CC[C@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952892144 CEDUGUUSWHFJIY-SFHVURJKSA-N 395.356 3.568 30 50 GHEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 19928495 XYVZZLHPGIJLOO-FQEVSTJZSA-N 398.503 3.655 30 50 GHEA COc1ccccc1-n1cc(-c2cc(-c3cccc(O)c3)c(C#N)c(N)n2)cn1 71762234 CAESYEBXNTUEGJ-UHFFFAOYSA-N 383.411 3.769 30 50 GHEA N#Cc1cccc(N2CCC3(CC2)CC(=O)N(Cc2ccc(Cl)cc2)C3)n1 95531425 HPXFXQFBBAHCTE-UHFFFAOYSA-N 380.879 3.626 30 50 GHEA N#C[C@@H](NC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)c1ccccc1 1875365047 FYGXKNYRPAZLRY-QGZVFWFLSA-N 381.233 3.834 30 50 GHEA C[C@H](NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1)c1cncc(F)c1 1875366887 SVPAGEGPVAAHIB-ZDUSSCGKSA-N 377.269 3.550 30 50 GHEA Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 5446297 MOXNJZXPFPKWSM-AZUAARDMSA-N 377.440 3.752 30 50 GHEA CCC[C@@H](C)c1cc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)n[nH]1 471501626 UZKCPUDXOKXSLA-SNVBAGLBSA-N 397.298 3.748 30 50 GHEA Cc1cc(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)c1O 1875264379 HGSAHFVRAVAGOC-GIJQJNRQSA-N 389.278 3.893 30 50 GHEA CN(C)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Br 1216245 UVHSOSXBSXPTPK-WOJGMQOQSA-N 377.311 3.836 30 50 GHEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1[N+](=O)[O-] 2775498 GZGNQXXAJIWPBX-LJQANCHMSA-N 384.432 3.906 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 2775673 GOGIAFWFHZQSDF-LJQANCHMSA-N 387.501 3.566 30 50 GHEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1O 4987323 FVEDVONQRVSCPX-IRXDYDNUSA-N 377.440 3.714 30 50 GHEA C=CCn1cc(CN2CC[C@@]3(CCCN(CC4CCCCC4)C3=O)C2)c(C)n1 12315271 YJBIJLFLCUSKSX-QHCPKHFHSA-N 384.568 3.772 30 50 GHEA C=C(C)CNC(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 12439566 ZXLOMJSVKSHWAU-UHFFFAOYSA-N 376.504 3.541 30 50 GHEA CC(C)c1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N 19682084 YXCNPUIUUCJKHL-UHFFFAOYSA-N 377.492 3.617 30 50 GHEA C=CCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c(O)c2ccccc21 100602438 JBHWGNHMSLIQDZ-UHFFFAOYSA-N 399.244 3.908 30 50 GHEA COc1ccc(C#N)cc1N/C=C1/C(=O)N(c2ccccn2)C(=O)c2ccccc21 170602530 QFEJSMAHTMURKP-NBVRZTHBSA-N 396.406 3.602 30 50 GHEA N#Cc1cc(F)ccc1NC(=O)c1ccc(-n2cc(Br)cn2)cc1 225459486 XZQHOZDAPJNNTP-UHFFFAOYSA-N 385.196 3.898 30 50 GHEA O[C@]1(C(F)F)CC(C(F)F)=NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 6829201 VDDBCLBIDDRPLF-ZDUSSCGKSA-N 398.238 3.540 30 50 GHEA O[C@@](C#CCN1CCOCC1)(c1ccc(Cl)cc1)c1cccc(Cl)c1 20232764 TWKJWGPTQKBEGM-FQEVSTJZSA-N 376.283 3.565 30 50 GHEA N#Cc1cccnc1N1CCC[C@H](C(=O)Nc2ccccc2Oc2cccnc2)C1 95529694 GICDENPKEGOHCA-SFHVURJKSA-N 399.454 3.996 30 50 GHEA CSc1cc(NN=C(O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)ncn1 328594429 JBSVFTKYTRMXOD-CQSZACIVSA-N 393.472 3.688 30 50 GHEA N#C[C@@H](NC(=O)c1cccc(N2CCOC2=O)c1)c1c(Cl)cccc1Cl 733259079 QTJGNMMTSLOLBU-OAHLLOKOSA-N 390.226 3.945 30 50 GHEA CCN1c2cc(C(=O)Nc3cccc(C#N)c3)ccc2C(=O)N2CCCCC[C@H]21 169766084 YUHWARUWISFPOX-NRFANRHFSA-N 388.471 3.993 30 50 GHEA N#Cc1ccc(C[C@H](C#N)C(=O)NCC[C@H](c2ccccc2)N2CCCC2)cc1 1875300370 AUSVUDFGZCUZCB-DHIUTWEWSA-N 386.499 3.584 30 50 GHEA O=c1c2c3c(sc2ncn1/N=C/c1ccccc1OC(F)F)CCCC3 943157 ZMRKJKMONRXBQJ-LSFURLLWSA-N 375.400 3.820 30 50 GHEA COc1cc(C#N)cc(I)c1OCCc1ccccc1 2876659 YHZZYTZURFYGLN-UHFFFAOYSA-N 379.197 3.793 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2)c1 4916319 IIKMVOUGCBXNCD-KDOFPFPSSA-N 395.430 3.847 30 50 GHEA CCN(CC)C(=O)CSc1nc2c(c(-c3cccnc3)c1C#N)CCCC2 5866131 IVOMMUDFLRDXAL-UHFFFAOYSA-N 380.517 3.855 30 50 GHEA CCN(CC)c1ccc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1 15659424 VODVJMAXABFWMF-ULJHMMPZSA-N 380.536 3.699 30 50 GHEA O=C(C/N=C(/O)CC1CCCC1)N1CCC[C@@H](n2ccc(C(F)(F)F)n2)C1 329293157 BDSVOFMJAYIPGZ-CQSZACIVSA-N 386.418 3.602 30 50 GHEA N#Cc1ccc(Cl)c(C(=O)NC2CC(N3CCC(C(F)(F)F)CC3)C2)c1 367681687 MDJMIRCNXHTORM-UHFFFAOYSA-N 385.817 3.747 30 50 GHEA CC1(C)OB([C@@]23CCN(C(=O)Cc4c[nH]c5cc(F)ccc45)C[C@H]2C3)OC1(C)C 1875368601 DHRUYBDXRSYOCM-IVZQSRNASA-N 398.287 3.934 30 50 GHEA C=C(CN1CC[C@@H](c2ccc(F)cc2)C1)C(=O)N(Cc1ccccc1)[C@H](C)CO 2325825929 ICQZTAKHYKECIH-DENIHFKCSA-N 396.506 3.581 30 50 GHEA C=CCn1c(SCC(=O)N(C)c2ccccc2)nnc1-c1ccccc1O 9189719 VNUHAJBATLPGLG-UHFFFAOYSA-N 380.473 3.592 30 50 GHEA N#C[C@@H]1C[C@@H](C(=O)c2ccc(Br)cc2)N2N=Cc3ccccc3[C@H]12 100690840 VADNURDLRWQUJD-WBAXXEDZSA-N 380.245 3.935 30 50 GHEA O=C1C=CC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 105022814 NLQWHIOPRSWUAS-MLTZYSBQSA-N 380.869 3.772 30 50 GHEA C[C@@H](C#N)Oc1ccc(CNCc2ccccc2CN2C[C@H](C)O[C@H](C)C2)cc1 237622742 CTPDYSKTKRYXHO-SLFFLAALSA-N 393.531 3.876 30 50 GHEA C=CCOc1c(Br)cc(CN2C[C@H](C(=O)O)CC[C@H]2C)cc1OC 263344461 OFQQTXKXHXCRKE-TZMCWYRMSA-N 398.297 3.708 30 50 GHEA C=CCN1CC2(CCC1=O)CCN(Cc1cnc(-c3ccccc3)nc1)CC2 91595671 JQCTWLMSDHZAGA-UHFFFAOYSA-N 376.504 3.534 30 50 GHEA O=C(O)COc1ccccc1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S 6059543 ZDBBEFHJDUUXTL-DJKKODMXSA-N 388.836 3.607 30 50 GHEA CCCCCCCCSC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 263586779 XVCNYYCPAKHFJJ-XUVXKRRUSA-N 392.609 3.722 30 50 GHEA biogenic O=C(NCc1ccc(-n2ccnc2)cc1)Nc1cccc(C#Cc2ccccn2)c1 732435582 PRGYHFJBCGSBRO-UHFFFAOYSA-N 393.450 3.989 30 50 GHEA COc1ccc(/C=N\c2cnn(C)c2C(=O)Nc2cccc(C)c2)cc1OC 824530743 FFSTWEXDMHPEFK-UUYOSTAYSA-N 378.432 3.749 30 50 GHEA CC1(C)CC(=O)C2=C(C1)NC(=O)[C@@H](CC(=O)Nc1ccc(F)c(Cl)c1)C2 1857526118 NQFLTOICOCGYRL-SNVBAGLBSA-N 378.831 3.587 30 50 GHEA CC1(C)OB([C@]23CCN(C(=O)Cc4c[nH]c5cc(F)ccc45)C[C@H]2C3)OC1(C)C 1875368604 DHRUYBDXRSYOCM-QRQCRPRQSA-N 398.287 3.934 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)cc1 17137922 UIRQPSMUFDNZMX-HXUWFJFHSA-N 396.462 3.664 30 50 GHEA C[C@@H](c1ccon1)N(C)Cc1ccc(/C(O)=N/c2nnc3ccccn23)cc1 65381304 QZRGMPMUSPAXFB-AWEZNQCLSA-N 376.420 3.547 30 50 GHEA C=CCNCc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Cl)c(OC)c1 4838322 YEKZWUUCORVJFY-UHFFFAOYSA-N 397.862 3.962 30 50 GHEA C=CCc1cc(OC)ccc1OCCCCC(C(=O)OCC)C(=O)OCC 4845113 OQEDFDLCVCVBBK-UHFFFAOYSA-N 378.465 3.715 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)cc1OC 4915436 WOWLOOQOCPXMGG-IAGOWNOFSA-N 377.440 3.708 30 50 GHEA COc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 18209067 WJIWECQNIVGPGY-PPRFWAEMSA-N 397.500 3.647 30 50 GHEA COc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(C(C)C)cc3)NC2=O)cc1 18209071 QWBLCENJPXVBGL-PPRFWAEMSA-N 381.501 3.983 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1)C1CCCCC1 5101313 DBQBZCNXCHCESP-DMGPTTAYSA-N 386.521 3.867 30 50 GHEA O=C(Nc1ccccc1)c1ccccc1OCC#CI 5900968 JMOAZZYTJLZQJC-UHFFFAOYSA-N 377.181 3.714 30 50 GHEA N#Cc1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1 7305455 BJPZDDLLLLGXJE-UHFFFAOYSA-N 383.498 3.736 30 50 GHEA C=CCOc1cccc(C(=O)N2CCC(=O)N(Cc3cccc(Cl)c3)CC2)c1 14995808 JLJVMWSYMRXNQL-UHFFFAOYSA-N 398.890 3.780 30 50 GHEA CCNC(=O)[C@@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1 17723776 ZJNQELDZLWEYPN-COPMAWBXSA-N 395.528 3.777 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 20609402 TZBCXXVHPAQBPS-QGZVFWFLSA-N 390.277 3.980 30 50 GHEA Clc1ccc(Cn2cc(/C=N/Nc3nnn[nH]3)c3ccccc32)cc1Cl 22078994 JHDMLOQTNRKCFR-DNTJNYDQSA-N 386.246 3.956 30 50 GHEA Cc1ccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C#N)cc2)c(C)c1 229603129 KROOCHHQSSZVTN-FCEUIQTBSA-N 376.456 3.685 30 50 GHEA C#Cc1ccc(C(=O)N2CC[C@]3(NC(=O)[C@@H](CCCC)C(C)C)CCC[C@@H]23)nc1 1775993268 YMBHTBXVOUPPNQ-XZDHIHRUSA-N 395.547 3.779 30 50 GHEA COc1ccc2[nH]c(-c3nc([C@H]4CCOC4)nn3-c3ccc(C#N)cc3)cc2c1 96140869 YDSRBVGWSYRMKP-HNNXBMFYSA-N 385.427 3.800 30 50 GHEA C#CCCC1(CCNC(=O)c2ccccc2OCCN2CCCC[C@@H]2C)N=N1 2325893662 PSDBVDKGPZDZFJ-SFHVURJKSA-N 382.508 3.635 30 50 GHEA C=CCNC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 2677504 VBTCDOQXYCBTPP-UHFFFAOYSA-N 385.445 3.703 30 50 GHEA CC/C(=N\OC/C=C/Cl)C1=C(O)C[C@H](C[C@@H](C)S(=O)(=O)CC)CC1=O 96191680 GLOKEOJMCXNRJB-KZBCPIGQSA-N 391.917 3.526 30 50 GHEA in-vitro 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(-c2ccc(Cl)cc2)o1 239025400 BNGCXIRZEOVYLM-WDYSCTGBSA-N 392.842 3.987 30 50 GHEA C[C@H]1C[C@@H](C(=O)O)CN(C(=O)Nc2ccc(Oc3ccccc3)c(C#N)c2)C1 263174266 SMNTWDMVBSHOSZ-GOEBONIOSA-N 379.416 3.925 30 50 GHEA N#Cc1cccc(-n2ccc(C(=O)N3CC[C@H](C(F)(F)F)C4(CCC4)C3)n2)c1 282443148 IHXVSRWXYVCLON-KRWDZBQOSA-N 388.393 3.939 30 50 GHEA C=CCn1nc(-c2ccccc2Cl)nc1-c1ccc(CS(C)(=O)=O)cc1 1875348074 IGRUNZFTSHINAA-UHFFFAOYSA-N 387.892 3.996 30 50 GHEA COc1cccc(-c2cn[nH]c2C2CCN(C(=O)c3ccccc3C#N)CC2)c1 67654160 FFHLSUSPZWVWCQ-UHFFFAOYSA-N 386.455 3.977 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1 3175816 HXGSHKUNFKEFBB-CIAFOILYSA-N 384.457 3.638 30 50 GHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)s1 5818717 NDORBBLSAHHVSA-MRXNPFEDSA-N 377.425 3.629 30 50 GHEA Cc1ccc(/C(N)=N/OC(=O)COc2cc(C)c(Br)c(C)c2)cc1 4845147 YJLRBCXXHRXBJH-UHFFFAOYSA-N 391.265 3.617 30 50 GHEA COc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 105246378 NMASMIUOVVSCAX-CPPWRTKFSA-N 396.830 3.750 30 50 GHEA O=C1C(=CNc2ccc(I)cc2)C(=O)c2ccccc21 2582205 LNKMXWKAWDUXRP-UHFFFAOYSA-N 375.165 3.666 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1cccc(C)c1)C2 14744354 VAUVFNHXQOGPOG-FQEVSTJZSA-N 392.547 3.651 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccs1 2422155 IQKLSJVCMONVFT-UHFFFAOYSA-N 386.502 3.932 30 50 GHEA Cc1nc(-c2cccc(N=C(O)N3CCCN4c5ccccc5C[C@H]4C3)c2)no1 329470592 YIGVCGRSBRHMTE-IBGZPJMESA-N 389.459 3.728 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(O)cc1Cl 19973768 STIHTQTWKMXRNW-GOSISDBHSA-N 391.851 3.585 30 50 GHEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 2816256 DCWZAHRIRGCFSS-FQEVSTJZSA-N 387.451 3.762 30 50 GHEA CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 1134145 XHEAQFVZHGZKJW-HXUWFJFHSA-N 395.459 3.575 30 50 GHEA C=CCn1c(CN(C)Cc2cccc(OC)c2O)nnc1SCC(=C)Cl 55358668 SFDBSDRWHRWBIG-UHFFFAOYSA-N 394.928 3.655 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2)cc1OC 4914331 OTXJSSIFTANOPH-DOTOQJQBSA-N 395.430 3.847 30 50 GHEA C#CCn1cc(CN(C)C(=O)c2ccc(Oc3ccc(C(C)=O)cc3)cc2)cn1 127622933 NRZGVGODCWECOS-UHFFFAOYSA-N 387.439 3.783 30 50 GHEA CCCOc1cc(Cl)c([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC 5065362 QFDYUDSKYGMQAN-KRWDZBQOSA-N 382.913 3.909 30 50 GHEA C=CCN1C(=O)S/C(=C\c2cc(Br)cc(OCC)c2O)C1=O 15010920 REGDNCAEJRCNDI-GHXNOFRVSA-N 384.251 3.776 30 50 GHEA C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(C)nc3ccc(C)cc23)cc1 16648800 FGMWLNNQTBPYTO-UHFFFAOYSA-N 395.484 3.568 30 50 GHEA CC/C(=N\OC/C=C/Cl)C1=C(O)C[C@@H](C[C@H](C)S(=O)(=O)CC)CC1=O 104529378 GLOKEOJMCXNRJB-NEYXOUITSA-N 391.917 3.526 30 50 GHEA in-vitro N#Cc1c(O)nc(SCc2cccc(CC(=O)O)c2)nc1-c1cccs1 1248511712 RJQYGCGMQYVVIB-UHFFFAOYSA-N 383.454 3.702 30 50 GHEA N#Cc1c(N)sc2c1CCN(Cc1ccc(OCc3cccnc3)cc1)C2 1460894365 LDFDBFBPUIUEOR-UHFFFAOYSA-N 376.485 3.734 30 50 GHEA CN(C)c1cccc(CCC(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)c1 1875368458 SGEOEWIRKWUMLE-FDDCHVKYSA-N 398.356 3.770 30 50 GHEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/Nc2ccc([N+](=O)[O-])cc2)C1=O 4881618 QPSQGNNHKWOTAO-PTNGSMBKSA-N 392.367 3.894 30 50 GHEA O/C(=N/CCc1cccnc1)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1 328606183 QRPWCOFQSVXKFZ-ICSRJNTNSA-N 380.423 3.683 30 50 GHEA C=CCNC(=O)c1ccc(N2CCC[C@H](c3nc4c(s3)CCCC4)C2)nc1 152273319 ZMZSHGQTUFRUBC-INIZCTEOSA-N 382.533 3.717 30 50 GHEA COc1cc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)ccc1OC(C)=O 5647214 NKEMOJKSBAPVSL-RGVLZGJSSA-N 382.445 3.732 30 50 GHEA O=C(O)c1cccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2cccs2)c1 2050025058 QPZVSUIOTKSYDP-RELWKKBWSA-N 390.424 3.665 30 50 GHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)c1 4914865 UNONXRNYMUREFK-KDOFPFPSSA-N 395.430 3.847 30 50 GHEA C[C@@H](/N=C(/S)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 13545173 NJKJUYGXSLUQBD-CQSZACIVSA-N 391.562 3.814 30 50 GHEA C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OCC)c1O 14009751 BQFOUYIWWZXSJQ-WOJGMQOQSA-N 396.418 3.751 30 50 GHEA CC(C)(O)C#Cc1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCCCC2)o1 828166396 FTUAISGVCSZSDE-OAQYLSRUSA-N 394.515 3.749 30 50 GHEA Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)CC1(C#N)CCC1 952887320 NMBKZQWBZKGPAT-HXUWFJFHSA-N 392.503 3.532 30 50 GHEA C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccncc1 3439352 SAOATBFBXMIBHA-UHFFFAOYSA-N 399.907 3.588 30 50 GHEA CC(C)(O)C#Cc1ccc(CN2CCc3[nH]cnc3[C@@H]2c2ccsc2)s1 67773708 ZPKUAXRXSKMUPZ-IBGZPJMESA-N 383.542 3.803 30 50 GHEA Cc1cccc(S(=O)(=O)N(CCC#N)c2ccccc2)c1Br 152461942 NKCRMSWZIHOXKR-UHFFFAOYSA-N 379.279 3.867 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)cc1OC 4915327 SQWCXXINEAFUAB-GOEBONIOSA-N 395.430 3.847 30 50 GHEA Cc1ccc(N=C(O)C2CCN(S(=O)(=O)CC34CCC(CC3)C4)CC2)nc1 329755366 XYOJCDCAEVYUJV-UHFFFAOYSA-N 391.537 3.600 30 50 GHEA COc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)c(OC)c1OC 6055679 YMEXUMROPLLLKA-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1F 12026190 ADPYZLWJEHJGCR-OAQYLSRUSA-N 395.474 3.663 30 50 GHEA O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1cccc2ccccc12 16671332 RYJCLKOJLWAPJU-PPRFWAEMSA-N 375.453 3.710 30 50 GHEA CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(Br)cc1 4867460 ZXZYJBRWBYRYMG-UHFFFAOYSA-N 375.222 3.737 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc(OC)c1 19856880 BIWIUQSKGJADSR-BTYIYWSLSA-N 393.439 3.823 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 883222 CXJRVAFVHSKABE-VFNWGFHPSA-N 399.487 3.914 30 50 GHEA N/C(=N\OC(=O)c1ccccc1CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 4832822 YSFODPHYIMJJEA-UHFFFAOYSA-N 389.411 3.857 30 50 GHEA COc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1Br 6007095 XZDQJYCTNSTUGI-LZYBPNLTSA-N 379.239 3.854 30 50 GHEA CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 8398564 OEWZBXPUDUMHJC-UHFFFAOYSA-N 386.521 3.534 30 50 GHEA CCOC(=O)C1=C(SCc2ccccc2)NC(=O)[C@H](C#N)C12CCCCC2 100295707 VKAJPGBURVJVNI-INIZCTEOSA-N 384.501 3.915 30 50 GHEA CCc1ccc(CN2CCc3c(C(=O)N4CCC[C@H](C#N)C4)csc3C2)nc1 426593892 XKCLAQYYZUTEQR-QGZVFWFLSA-N 394.544 3.640 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1cccnc1 1143043 UTABZHZHTHEFEJ-UHFFFAOYSA-N 379.489 3.819 30 50 GHEA Cc1nsc(NC(=O)N2CCC3(CCN(Cc4ccccc4)CC3)C2)c1C#N 297384368 IUTBCTWRDYJHKK-UHFFFAOYSA-N 395.532 3.843 30 50 GHEA COCCCC(=O)N1CCC([C@H]2CCCN(c3ccc(C#N)c(C)n3)CC2)CC1 1775993309 ZBKQMQNLRWZIOJ-IBGZPJMESA-N 398.551 3.533 30 50 GHEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 18116645 SLWCQZCVYSATKX-IBGZPJMESA-N 397.471 3.973 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(CCCC2=O)N1 19761559 YLJRBQBIFBEZFN-VBKZILBWSA-N 385.435 3.516 30 50 GHEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 19582732 ZSECYHVYHGTFEL-MRXNPFEDSA-N 390.892 3.541 30 50 GHEA C#CCCC1(CCNC(=O)c2ccccc2OCCN2CCCC[C@H]2C)N=N1 2325893661 PSDBVDKGPZDZFJ-GOSISDBHSA-N 382.508 3.635 30 50 GHEA CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc(C#N)c(Br)c2)n[nH]1 432768449 OXVAKGJWUUTGGP-JTQLQIEISA-N 397.298 3.748 30 50 GHEA N#Cc1ccc(N2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)nc1 95503609 DFQYJUOBZTYPHJ-GOSISDBHSA-N 399.454 3.996 30 50 GHEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc(O)c1 18043305 DECJQFKAVCPBIM-NKWDDMGQSA-N 395.484 3.847 30 50 GHEA N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 18093439 SPVUTQDZIWSCNY-IBGZPJMESA-N 393.874 3.529 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)o1 19938561 RISFOFCLKFTHBV-QGZVFWFLSA-N 388.489 3.570 30 50 GHEA N/C(=N\OC(=O)COc1ccc2ccccc2c1)c1ccc(Br)cc1 4672615 YBGVRNYKPSOFIM-UHFFFAOYSA-N 399.244 3.845 30 50 GHEA Cc1ncc(-c2cc(C(=O)N3CCC[C@@H](C#N)C3)c3ccc(C)c(C)c3n2)cn1 63844298 IYEKHZDTOQEBSH-KRWDZBQOSA-N 385.471 3.993 30 50 GHEA O/C(=N/[C@H]1COc2ccccc2C1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 328603469 GCSUBAQFHCWAMQ-KAGYGMCKSA-N 389.455 3.910 30 50 GHEA Cc1cnccc1N1CCCN(C(=O)CC2=C(c3ccccc3)CCC2=O)CC1 952984642 QENYKSYAZOUUBX-UHFFFAOYSA-N 389.499 3.636 30 50 GHEA CC[C@@H]1CN(Cc2ccc(C#CC(C)(C)O)cc2)Cc2cc(OC)ccc2O1 14981813 YJHQIKUNZKWLBA-OAQYLSRUSA-N 379.500 3.991 30 50 GHEA CCCC1(c2c(F)c(F)c(C#N)c(F)c2F)C(=O)OC2(CCCCC2)OC1=O 328579175 YAKREKYYFSATAN-UHFFFAOYSA-N 399.340 3.913 30 50 GHEA C[C@H](C(=O)Nc1ccnn1-c1ccc(C#N)cc1)[C@H]1OCCc2sccc21 294880947 UTQUPCBWOMOUCK-ORAYPTAESA-N 378.457 3.694 30 50 GHEA O=C(C#Cc1ccccc1)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F 15064730 UTDDMILKVSJZLJ-LJQANCHMSA-N 377.394 3.696 30 50 GHEA Cc1ccc2nc(C3=C(N)N(c4ccc(N5CCCCC5)cc4)CC3=O)[nH]c2c1 8844115 OEBNLWLVYZMCTF-UHFFFAOYSA-N 387.487 3.578 30 50 GHEA C[C@@]1(c2ccc(C#N)cc2)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21 253432580 LJJDQLQSCBHLLM-XMMPIXPASA-N 391.434 3.990 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(-n3ncc(C(=O)OCC)c3C)cc2)N=N1 2325894845 SQXKFNMWKJFTDS-UHFFFAOYSA-N 393.447 3.652 30 50 GHEA N#CCc1ccccc1[C@H](C#N)C(=O)CCC(=O)[C@@H](C#N)c1ccccc1CC#N 1613804 MJDHQUIDGLCCOS-VXKWHMMOSA-N 394.434 3.652 30 50 GHEA CC(C)CCn1c(=O)c(C(=O)Nc2ccccc2C#N)c(O)c2ccccc21 100701475 LZRGNRUDVWSOQK-UHFFFAOYSA-N 375.428 3.877 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 676066 FUGYZJBNZYLCKD-INIZCTEOSA-N 376.250 3.590 30 50 GHEA O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4914806 GFINPXOJNAXWKI-WMLDXEAASA-N 380.375 3.738 30 50 GHEA C=CCOc1ccccc1CN(CC)C(=O)C[C@H]1C(=O)N(C)c2ccccc21 55385609 ZLTFGZQSKDQQCI-LJQANCHMSA-N 378.472 3.750 30 50 GHEA C=CCc1cc(-c2c(-c3ccccc3)ncn2CCOCCO)cc(OC)c1O 65366201 MYCRDBLXOTVABP-UHFFFAOYSA-N 394.471 3.669 30 50 GHEA C=CCn1c(-c2ccccc2F)nnc1S(=O)(=O)Cc1ccc(Cl)cc1 170617096 LTCRHMJUETYIRY-UHFFFAOYSA-N 391.855 3.898 30 50 GHEA Oc1c(Br)cc(Cl)cc1/C=N/Nc1nc(-c2ccncc2)no1 1875350314 IGZDJZCHWDMXRN-CNHKJKLMSA-N 394.616 3.699 30 50 GHEA N#Cc1cccc(N2CC[C@H]3[C@@H]2CCN3CC2=Cc3cc(Cl)ccc3OC2)n1 2356169703 WNZRCTOFWCKCQM-PMACEKPBSA-N 392.890 3.736 30 50 GHEA C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1 1060028 PNPBNCSZNZGSSI-UHFFFAOYSA-N 375.457 3.660 30 50 GHEA C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1CNC[C@@H]1CCCO1 14881262 INCAPCTZVVGDOF-INIZCTEOSA-N 392.883 3.652 30 50 GHEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 19884266 NVEWXKVCGSZSMA-HXUWFJFHSA-N 396.487 3.933 30 50 GHEA CCOC(=O)c1c(CSc2ccc(F)cc2)nc2c(C#N)c(OC)ccn12 230551030 AXFBOPBLTOICEF-UHFFFAOYSA-N 385.420 3.823 30 50 GHEA C[C@@H](NC(=O)N1CCC(C(=O)O)CC1)c1ccc(-c2cccc(C#N)c2)cc1 263316454 ZRTHWUOUANTZHF-OAHLLOKOSA-N 377.444 3.792 30 50 GHEA C=C(C)COc1ccc(NC(=O)N2CCC(N3CCSCC3)CC2)cc1 299789559 ZNUOWYFQDXPCGT-UHFFFAOYSA-N 375.538 3.687 30 50 GHEA C=CCC(=O)N1CCc2c(cnc(C)c2-c2noc([C@@H]3CC34CCCC4)n2)C1 19885244 CTKOPNQVWPAMNO-KRWDZBQOSA-N 378.476 3.949 30 50 GHEA Nc1nonc1/C(=N/OCc1ccc(Cl)cc1Cl)Nc1ccccc1 17730114 DZTQBKIVGOSLQQ-UHFFFAOYSA-N 378.219 3.949 30 50 GHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 19808878 IYINTHRHBPKBFF-SFHVURJKSA-N 399.830 3.783 30 50 GHEA C#CCCC1(CCC(=O)NCCCc2nnc(C3CC3)n2-c2ccccc2)N=N1 2325900352 VABUPPIDJMAMNF-UHFFFAOYSA-N 390.491 3.549 30 50 GHEA CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC1=NC(=O)/C(=C3\C(=O)Nc4ccccc43)S1)C2 137068008 OAVDCIKHNKFDAA-BCAVKDFJSA-N 394.500 3.771 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC[C@@H](OCc2cccnc2)C1 827926992 PUNJZVVSGMHMBO-HXUWFJFHSA-N 390.483 3.796 30 50 GHEA Cc1c(Cl)cccc1NC(=S)N/N=C/c1cccc(O[C@H](C)C(=O)O)c1 1875324334 SUQOASFBAPFMAR-HMASQMOLSA-N 391.880 3.821 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(F)cc1)c1ccccc1 18023218 JPTOJUQUOPDZRR-HKUYNNGSSA-N 381.403 3.583 30 50 GHEA Oc1ccc(/C=N/n2c(S)nnc2-c2ccc(Br)cc2)cc1 2546700 MVCGORZJKUWALD-RQZCQDPDSA-N 375.251 3.584 30 50 GHEA C#CCCC1(CCC(=O)N2CCC[C@H](NC(=O)c3cc4ccccc4o3)C2)N=N1 2325892532 QUYVEGAMZYNGRF-KRWDZBQOSA-N 392.459 3.509 30 50 GHEA N#Cc1cn(CC(=O)NCCc2ccccc2)c2ccc(Br)cc12 2861704 HHSGXRBRUWGAQM-UHFFFAOYSA-N 382.261 3.634 30 50 GHEA O=C1N/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1ccc(Cl)cc1Cl 15746418 KEYYVAMSUHBOLC-UPWAIKHBSA-N 394.283 3.863 30 50 GHEA CC(/C=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1)=C\c1ccccc1 32609517 YTYTYMVDWFAKHV-IDWPBITRSA-N 377.496 3.573 30 50 GHEA C=CCN1C(=O)N(c2cccc(F)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(CC)cc1 1070533 GQOUEIRKKOXCCY-IBGZPJMESA-N 395.434 3.740 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 6812952 RSFZDEFNCMNIFX-FQEVSTJZSA-N 396.462 3.664 30 50 GHEA N#Cc1cccc(N2CCN(Cc3ccc(-c4ccccc4C#N)o3)CC2=O)c1 82109251 TWDISQIJRWBVGY-UHFFFAOYSA-N 382.423 3.539 30 50 GHEA O=C1CC(c2ccccc2)CC(=O)C1=CNC1CCN(Cc2ccccc2)CC1 100522984 GYAKUNKPVJECTC-UHFFFAOYSA-N 388.511 3.840 30 50 GHEA N/C(=N/C[C@@H](c1ccc(Cl)cc1)N1CCOCC1)Nc1ccc2c(c1)CCC2 303988498 WRBGCADIQCEUFK-NRFANRHFSA-N 398.938 3.629 30 50 GHEA C=CCCCS(=O)(=O)N1CC(C)(C)[C@@H]1c1nccn1-c1ccc(F)cc1 952894748 QHSHWIXYOBKJRK-KRWDZBQOSA-N 377.485 3.690 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(NC(=O)c3cccnc3)c(OC)c2)N=N1 2325894940 ZHLGQUJRVAULRY-UHFFFAOYSA-N 391.431 3.637 30 50 GHEA O=C(ON1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1 799132 CWUJZPKTZMBEEW-JQBYJRRVSA-N 395.414 3.651 30 50 GHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)c1 4170793 QVPVPQXVRXVGDH-FQEVSTJZSA-N 383.488 3.789 30 50 GHEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1 4694956 ZNALQEZOEFVEEJ-XSFVSMFZSA-N 397.412 3.809 30 50 GHEA C=CCn1c(SCC(=O)O)nnc1-c1ccc(OCc2ccccc2)cc1 4820434 QYRPRHOZSYYQNU-UHFFFAOYSA-N 381.457 3.887 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 13285550 XVECVAGBDHULHI-VGSWGCGISA-N 389.451 3.927 30 50 GHEA COc1ccc(F)cc1C(=O)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 14975686 RXRYKVDCLRXGNO-HXUWFJFHSA-N 395.474 3.663 30 50 GHEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)cc1 2055438 ZSTVRHCZBHIHTR-OAQYLSRUSA-N 397.471 3.923 30 50 GHEA COc1ccc(C(=O)OCC#CCSc2nnc(-c3ccccc3)o2)cc1 2261734 FIEUNRNXBKEGKX-UHFFFAOYSA-N 380.425 3.698 30 50 GHEA C=CCN(c1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1)S(C)(=O)=O 2871445 PEQITFSUYFOTOQ-UHFFFAOYSA-N 394.880 3.553 30 50 GHEA CC1(C)OB(c2cc(OCC3CCOCC3)cc(C(F)(F)F)c2)OC1(C)C 169936546 WMDAQVFYXLSPMS-UHFFFAOYSA-N 386.219 3.810 30 50 GHEA C[C@@H](c1ccccc1)N1C[C@H](C(=O)NC2(c3cccc(C#N)c3)CCC2)CC1=O 2325755681 ZAMSQXZOMVKKJT-FXAWDEMLSA-N 387.483 3.663 30 50 GHEA C#CCCC1(CCC(=O)N[C@](CC)(C(=O)OC)c2ccc(Cl)cc2)N=N1 2325894656 GJQBNVVBZDVMRV-IBGZPJMESA-N 375.856 3.590 30 50 GHEA CCOC(=O)NC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N 2326217 ZRDBBVWFZOBZFK-UHFFFAOYSA-N 389.399 3.634 30 50 GHEA C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccco1 9483222 QOPSXXPPOIGDMS-OAHLLOKOSA-N 393.487 3.860 30 50 GHEA Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1 162739718 DKGVHMTUMRTQKK-NTKDMRAZSA-N 389.499 3.724 30 50 GHEA C=CCc1cc(C(=O)N2CCC[C@@H](CNC(=O)c3ccsc3)C2)ccc1OC 952961352 INEGQPAUIXTXJV-INIZCTEOSA-N 398.528 3.767 30 50 GHEA C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N\N=C\c1cccs1 1220043 YQBJJSPHFYJNRJ-VGCKYNLESA-N 385.514 3.819 30 50 GHEA O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)ccc1Cl 5763680 URZCDVPSPONNAD-QGMBQPNBSA-N 377.788 3.817 30 50 GHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC 4987308 KEHSQXPVQWPXFL-SJORKVTESA-N 377.440 3.708 30 50 GHEA COc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 4997193 KPTXFIXLXOGMQM-HAVVHWLPSA-N 394.523 3.912 30 50 GHEA C=CCN(CC=C)Cc1ccc(OC[C@@H](O)CN(C)Cc2ccccc2)cc1 15062806 BRHHNBGIJOYTIW-QHCPKHFHSA-N 380.532 3.732 30 50 GHEA COc1ccccc1N/C(N)=N\c1nc(C(F)(F)F)cc(C(F)(F)F)n1 55514699 GNUZAJRMUDBGRP-UHFFFAOYSA-N 379.264 3.581 30 50 GHEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC(OCc3ccccc3)CC2)c1 952989691 ULDAPFRWTJXIRW-UHFFFAOYSA-N 377.484 3.630 30 50 GHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)cc1 5045131 MDXSKXQMGSGSKU-QGZVFWFLSA-N 389.835 3.856 30 50 GHEA COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2F)cc(OC)c1OC 6004642 FHPGSCMKAWNSMB-KEBDBYFISA-N 388.424 3.655 30 50 GHEA C#CCCC1(CCC(=O)N2CCC([C@@H]3CCCCCN3C(=O)C3CC3)CC2)N=N1 2325892546 RLEOIFXERSPFGN-FQEVSTJZSA-N 398.551 3.762 30 50 GHEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCc1ccccc1 4600195 VYRXHGMRFYWXRX-HXUWFJFHSA-N 378.428 3.623 30 50 GHEA O=C1C=CC(=O)[C@@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 105022818 NLQWHIOPRSWUAS-SXILTZBTSA-N 380.869 3.772 30 50 GHEA Cn1nccc1C1=C[C@H]2CC[C@@H](C1)N2/C(O)=N/C[C@@H]1CCC2(CCCCC2)O1 328705952 AFDVTSNJGWPWHF-QYZOEREBSA-N 384.524 3.836 30 50 GHEA O=C1C[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 4915595 SXPOTTPDMWJTHD-HOCLYGCPSA-N 379.387 3.559 30 50 GHEA CN(Cc1nccs1)[C@@H]1CC12CCN(c1snc(Cl)c1C#N)CC2 364655383 AYYNDJJVCKSNNL-GFCCVEGCSA-N 379.942 3.616 30 50 GHEA COc1ccc(-c2csc(C3=C(N)N(Cc4cccs4)CC3=O)n2)cc1 13682012 NYPRTQQIQIUHTQ-UHFFFAOYSA-N 383.498 3.592 30 50 GHEA C/C(=N/OC[C@@H]1CCOC1)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 1875252973 IMEOOFCQAAHXRU-RRMQHPPMSA-N 388.489 3.573 30 50 GHEA N#Cc1ccccc1-c1ccccc1C(=O)N1CCC[C@H](c2n[nH]cc2C(=N)O)C1 328606929 UAOWZGKAGUOKIA-INIZCTEOSA-N 399.454 3.852 30 50 GHEA CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@](C#N)(C(N)=O)[C@@H]2C=Cc3ccccc3N12 230188403 RGXNFWVSZRVNRW-AIFLQVKLSA-N 399.494 3.665 30 50 GHEA CC(=O)OC/C=C1/[C@H](F)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C 257357206 MRIYXOBDEJYGIA-BMPASGNFSA-N 388.479 3.703 30 50 GHEA O=C(ON1C(=O)CCC1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 888104214 NNIUGESOBXGKLV-UHFFFAOYSA-N 380.787 3.776 30 50 GHEA CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F 5445534 WNYOAAQALJSSLN-HNNXBMFYSA-N 390.208 3.796 30 50 GHEA CC(=O)Nc1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 15685891 GTTZSPUSAYPFTA-JJFYIABZSA-N 392.419 3.802 30 50 GHEA N#CCC1(CN2C(=O)CCc3cc(Nc4ncc5cccnc5n4)ccc32)CC1 2325792950 XUBLFVIAYQZJEC-UHFFFAOYSA-N 384.443 3.741 30 50 GHEA N#Cc1c(-c2ccccc2)n[nH]c1C(=O)N1[C@H]2CC[C@H]1CC(O)(c1ccccc1)C2 2325798300 HMKBGEOYQVMBOK-OALUTQOASA-N 398.466 3.603 30 50 GHEA CN(CCc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 20202282 IOLIRSBRSFIOTD-VWLOTQADSA-N 376.544 3.559 30 50 GHEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC[C@H](OCc2ccccn2)C1 1506397993 YYIWPRAVHNWSOY-FQEVSTJZSA-N 390.483 3.796 30 50 GHEA Cc1c(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2n1C 693790 NDQDBZYLEBOWFG-HYARGMPZSA-N 377.469 3.952 30 50 GHEA COc1ccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1 5893634 YJCNOHIAVMWDAO-RGRGLRPZSA-N 381.417 3.698 30 50 GHEA COc1ccc(C[C@@H]2S/C(=N\c3ccc(Br)cc3)NC2=O)cc1 13477838 YUAUBWHUKBUZSH-HNNXBMFYSA-N 391.290 3.920 30 50 GHEA C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)C(C)C)n1C 15067156 AVBXHAXSBGLPQO-OAHLLOKOSA-N 378.929 3.716 30 50 GHEA C#Cc1cccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c1 1233557 YUQKHOSZOLKWKB-UHFFFAOYSA-N 396.358 3.608 30 50 GHEA C=CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nccs1 4842733 UYIAKSKNXMCRRO-ZDUSSCGKSA-N 385.518 3.631 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 5595946 NZPFOQTZNTXTRP-HNAYVOBHSA-N 399.393 3.722 30 50 GHEA Cc1cc(C#N)c(N2CCC[C@H](c3nccn3Cc3cscn3)C2)nc1C 95525449 OKEQDLJETBVXGE-INIZCTEOSA-N 378.505 3.655 30 50 GHEA O=C1CCCC2=C1[C@H](c1cccnc1)N=C(Nc1nc3ccccc3s1)N2 19890763 FWCFVSABIOTGAM-SFHVURJKSA-N 375.457 3.811 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2F)C2=C(CCCC2=O)N1 19761565 YLJRBQBIFBEZFN-XOBRGWDASA-N 385.435 3.516 30 50 GHEA Cn1ccnc1[C@@H]1CCCN(C(=O)/C=C/c2cn(CCC#N)c3ccccc23)C1 225524961 QGKWZWLZOYUSQI-JBVUFVISSA-N 387.487 3.708 30 50 GHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)c1 4914872 UNONXRNYMUREFK-RDTXWAMCSA-N 395.430 3.847 30 50 GHEA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 5727968 VVKUFCARNBUAPK-FQEVSTJZSA-N 377.419 3.827 30 50 GHEA CO/C(O)=N/CCCC(O)=Nc1nc(-c2ccc(Br)cn2)cs1 328589881 KFCHOXMMCAWMNR-UHFFFAOYSA-N 399.270 3.896 30 50 GHEA C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 4656263 VJMLPUJKZAZKBM-GHRIWEEISA-N 386.245 3.949 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)c1 4916273 ZBTUETVRNKHFBB-KBXCAEBGSA-N 395.430 3.847 30 50 GHEA Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1 8996916 JHWLZFCJKWRFNJ-CQSZACIVSA-N 383.454 3.691 30 50 GHEA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)c1 11882073 OBNFAHZKOGTWNU-JOCHJYFZSA-N 386.495 3.922 30 50 GHEA CC1(C)OB(c2ccccc2-c2noc(-c3cccc([N+](=O)[O-])c3)n2)OC1(C)C 170005345 HUYIGWRCTXMAKQ-UHFFFAOYSA-N 393.208 3.611 30 50 GHEA COc1ccc([C@@H]2O[C@@]3(C)OC(=N)[C@@]2(C#N)C(C#N)(C#N)[C@@H]3c2ccccc2)cc1 226937348 MSQNXJQXDDDHNZ-SQVLJLFZSA-N 398.422 3.818 30 50 GHEA CCn1cc(CN2CCC[C@@H](CNC(=O)c3cc4ccccc4o3)C2)cc1C#N 826773310 KJXVQHYSSFFUBK-KRWDZBQOSA-N 390.487 3.768 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1)c1ccco1 795014 XGPXKLAAAKMNHM-YOEHRIQHSA-N 387.819 3.690 30 50 GHEA Cc1c(C#N)c(-c2cccc(C(=O)NCCc3cnc[nH]3)c2)nc2ccccc12 2356148234 MYYQDFVYOPQYLG-UHFFFAOYSA-N 381.439 3.778 30 50 GHEA CC(C)c1noc([C@@]23CCC[C@@H]2CN(CC(O)=Nc2ccc(Cl)cn2)C3)n1 328604839 LIZQSQAZDOOYIO-BFUOFWGJSA-N 389.887 3.883 30 50 GHEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccccc1I 4913071 BYGHOEOCACOAIB-NSHDSACASA-N 395.240 3.538 30 50 GHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC 4913911 JKWAXWZCSSPBMH-KGLIPLIRSA-N 383.469 3.770 30 50 GHEA N#Cc1ccc(NC(=O)CCN2CCCC[C@@H]2[C@H]2CCCC[C@@H]2O)cc1Cl 333078827 AJSNQICNJUKORH-RLLQIKCJSA-N 389.927 3.946 30 50 GHEA COC(=O)C1=C(C)N/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 5633896 NQGOODYQNTVBIY-NTEUORMPSA-N 377.318 3.926 30 50 GHEA Cc1noc(C)c1CCC(=O)Nc1c(C#N)cnn1-c1ccc(Cl)cc1F 1857531722 PVMWETDSJHTQDY-UHFFFAOYSA-N 387.802 3.713 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccco1 6699553 LQGGJQKFNXPYCR-UHFFFAOYSA-N 375.841 3.503 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(Cl)cc1 7759241 LMPSGYVZGJMWAN-UHFFFAOYSA-N 383.835 3.984 30 50 GHEA CCCCn1c(S[C@@H](C/N=C(/O)c2ccccc2)C(=O)OC)nc(C)c1C 328594227 APIMTMWLYOVNIA-KRWDZBQOSA-N 389.521 3.939 30 50 GHEA CN(Cc1nccs1)[C@H]1CC12CCN(c1snc(Cl)c1C#N)CC2 364655384 AYYNDJJVCKSNNL-LBPRGKRZSA-N 379.942 3.616 30 50 GHEA CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(\C)c2ccc(O)c(OC)c2)cc1 17076981 FVQSBSUIEQESQA-MQRKLRRUSA-N 376.478 3.617 30 50 GHEA COc1ccc([C@H]2O[C@@]34CCCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 226822023 JERHUPHLSFJQFB-SGLNWRHMSA-N 376.416 3.594 30 50 GHEA 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(OCc2ccccc2)cc1 245310766 KNCBQTFWQZHXCK-QEIJBYQBSA-N 398.462 3.653 30 50 GHEA N#CCc1ccccc1[C@@H](C#N)C(=O)CCC(=O)[C@@H](C#N)c1ccccc1CC#N 18178450 MJDHQUIDGLCCOS-SZPZYZBQSA-N 394.434 3.652 30 50 GHEA O=S1(=O)CC[C@H](N(/N=C/c2c(O)ccc3ccccc23)c2ccccc2)C1 4760447 PQCBRARPDVONEU-OVBDPADQSA-N 380.469 3.573 30 50 GHEA Cc1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 2566390 XBUKLCDLUDJELK-PXLXIMEGSA-N 380.469 3.886 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)cc1OC 4915304 SQWCXXINEAFUAB-ZBFHGGJFSA-N 395.430 3.847 30 50 GHEA COP(=O)(OC)[C@@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl 5669874 WSJOSNBNRRNBEA-SECBINFHSA-N 397.600 3.574 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccncc2)nnc1-c1ccccc1OCC 25781581 PYDWATLLDPSKGR-UHFFFAOYSA-N 395.488 3.656 30 50 GHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 100102190 NMQGNOXFVNBMQE-YUNKPMOVSA-N 385.460 3.710 30 50 GHEA C#CCCC1(CCNC(=O)c2ccccc2C(=O)c2ccc(OC)cc2)N=N1 2325891171 VGCJYRKVMLMYIW-UHFFFAOYSA-N 375.428 3.622 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@@H]3[C@@H](CCCN3Cc3ccccc3)C2)N=N1 2325892647 VNVJGTULHINPMH-LEWJYISDSA-N 378.520 3.855 30 50 GHEA CC1(C)Cc2c(ccc3ccccc23)/C(=C/C(=O)C(=O)NCc2ccccc2)N1 5041834 ZNVVCOKQEMQFOY-HMAPJEAMSA-N 384.479 3.991 30 50 GHEA Cc1cc(C(F)(F)F)nc(SCn2cc(Br)cn2)c1C#N 6400105 QXHHGAKGXFXUAL-UHFFFAOYSA-N 377.189 3.989 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 6786160 RDLMEXJUFVORMB-QGZVFWFLSA-N 389.810 3.704 30 50 GHEA C=CC[C@H]1CC=C[C@H](CCCC)N1C(=O)CSc1ccc2nnc(C)n2n1 11869920 WQLWKHSFKJVWBF-IRXDYDNUSA-N 385.537 3.817 30 50 GHEA O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1cccnc1)n1ncnc1N2 18219448 YUDHMRPYNIRIDX-IFXJQAMLSA-N 377.835 3.742 30 50 GHEA CC1(C)OB(c2ccc(C3(NC(=O)OCc4ccccc4)CC3)cc2)OC1(C)C 169936011 LGSWMPZPBDFVAB-UHFFFAOYSA-N 393.292 3.901 30 50 GHEA in-vitro Cc1cccc2oc(CCNC(=O)[C@@H](Oc3ccccc3C#N)C(C)C)nc12 225426442 NAIOQSWRJIQUMR-NRFANRHFSA-N 377.444 3.770 30 50 GHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccccc2)cc1)[C@@H]1C[C@@H]31 239331353 KNCBQTFWQZHXCK-RCTKEMKKSA-N 398.462 3.653 30 50 GHEA CC(C)(C)c1nc(O)c2c(n1)C1(CC2)CCN(Cc2ccc(C#N)cc2)CC1 2100473694 VQFLJPZFISHSIJ-UHFFFAOYSA-N 376.504 3.831 30 50 GHEA C=CCN(CC=C)C(=O)[C@@H](C)Sc1ccc(-c2ccc(OC)c(OC)c2)nn1 12380302 QLDDRHIXZUJRDZ-OAHLLOKOSA-N 399.516 3.842 30 50 GHEA Cc1ccccc1C[C@]1(CO)CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 12715560 UOUHPWBPTRVDLO-AREMUKBSSA-N 391.555 3.935 30 50 GHEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCC[C@@H]3C)nc2c1=O 72409030 ZIPKDUXMDQCJLS-AWEZNQCLSA-N 396.878 3.627 30 50 GHEA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5ccccc5C4)[C@H]3[C@H]3O[C@@]132 1772492787 YRYDGSXOQSVDAV-VXWOKFPDSA-N 381.516 3.570 30 50 GHEA Cc1cc(C#N)c(N2CCC3(CC2)C[C@H](O)C[C@H](c2ccccc2)O3)nc1C 1857709778 QYIKODZJJNJIOS-NHCUHLMSSA-N 377.488 3.822 30 50 GHEA Cc1cccn2c(=O)c(/C=N/Cc3cccnc3)c(NCc3ccccc3)nc12 1467667 MOGIXYSLURXSBK-PCLIKHOPSA-N 383.455 3.629 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1OC 2544613 CEFZUADETJJOMR-UHFFFAOYSA-N 380.473 3.871 30 50 GHEA COc1ccc(C[C@H]2S/C(=N/N=C(\C)c3ccc(Cl)cc3)NC2=O)cc1 5214337 ZDVUJQLOGKMRJM-ORWNMUSCSA-N 387.892 3.903 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccncc2)nnc1-c1ccc(OCC)cc1 6876014 SNCNNCDWWOTWFF-UHFFFAOYSA-N 395.488 3.656 30 50 GHEA CCOC(=O)CCn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)s1 65404916 JXFUURKUHJYQPA-UHFFFAOYSA-N 380.469 3.576 30 50 GHEA C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NCCCC)nc2c1=O 72453558 XPZZJMODMKUGNJ-UHFFFAOYSA-N 384.867 3.532 30 50 GHEA C=CCNC(=O)c1ccc([C@H]2CN(Cc3ccccc3)C(=O)c3ccccc32)o1 334163653 ZVTKCCKQAJYCFP-FQEVSTJZSA-N 386.451 3.983 30 50 GHEA O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1cccc(Cl)c1Cl 4935916 AYHUGVLHLFTQQJ-UMXKZIAQSA-N 394.283 3.863 30 50 GHEA N#Cc1ccc(NC(=O)N2CCC(n3cc(-c4ccsc4)nn3)CC2)cc1 55074286 PJIIGTXGHLQYAS-UHFFFAOYSA-N 378.461 3.747 30 50 GHEA CCC#CCN1C[C@H]2CN(C(=O)c3cnsc3)C[C@@]2(CCc2ccccc2)C1 1772708919 KTSPTEUEMJQSSD-JTHBVZDNSA-N 393.556 3.563 30 50 GHEA C=CCN(C(=O)NCCn1c(O)nc2ccccc21)[C@@H]1CCc2ccccc21 2325745662 NTHAKUJDQFMJOQ-LJQANCHMSA-N 376.460 3.627 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(F)cccc1Cl 625991 NEOINAMIYIETSV-INIZCTEOSA-N 393.842 3.970 30 50 GHEA C=CCSc1nnc([C@H]2CCCN(C/C=C/c3ccccc3OC)C2)n1C 299777688 FBCLRDPPHFHLGY-HKMNZKMDSA-N 384.549 3.995 30 50 GHEA COc1ccc(C(=O)C[n+]2ccc(-c3cccc(Br)c3)nc2)cc1 6127726 FJNOWWKQLDJDIF-UHFFFAOYSA-N 384.253 3.690 30 50 GHEA Cc1csc([C@@]2(C#N)Cc3c(C)nn(-c4ccccc4)c3N3CCC[C@H]32)n1 230101489 LGJDYISNVARYCT-GHTZIAJQSA-N 375.501 3.932 30 50 GHEA CSc1nnc(N2C(=O)C[C@H](c3ccccc3F)C3=C2CCCC3=O)s1 1445842 MUIBCPCTIWHBMY-LLVKDONJSA-N 389.477 3.927 30 50 GHEA CCc1noc(-c2ccc(C)c(N=C(O)N3CCOC[C@@H](C4CCC4)C3)c2)n1 330325810 JOXJMIHDFBRXFJ-KRWDZBQOSA-N 384.480 3.901 30 50 GHEA COc1cc(C=NN2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC 245238015 CPIBALKZGQLUMW-UHFFFAOYSA-N 389.883 3.522 30 50 GHEA O=C(Nc1ccc(Br)cn1)C(F)(F)C(F)(F)OC(F)(F)F 5390867 QYSNAISWJGFQSL-UHFFFAOYSA-N 385.033 3.547 30 50 GHEA CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccncc1 5923716 FMXOUYJQQQQIAA-OAHLLOKOSA-N 396.516 3.868 30 50 GHEA CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C#N)c2ccccc2c1=O 3128405 ICYOSXUDSDTMMM-UHFFFAOYSA-N 378.741 3.840 30 50 GHEA COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC 4520722 IAAJBLWBKUZNRT-GXTWGEPZSA-N 383.469 3.770 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@@H](c3ccc(C)cc3C)C[C@@H]2C(=O)O)N=N1 2325900863 MFIWSHHCKUADPZ-IEBWSBKVSA-N 381.476 3.818 30 50 GHEA N#Cc1cccnc1N1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 95528169 HXDDRQWZOIVDOE-UHFFFAOYSA-N 390.487 3.627 30 50 GHEA CCS(=O)(=O)N(Cc1cccnc1)c1cccc(-c2ccc(C#N)cc2)c1 43201133 HDVYXILCBYGKGU-UHFFFAOYSA-N 377.469 3.977 30 50 GHEA in-vitro C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1C 2860506 NXLRWHYXQHZNIC-UHFFFAOYSA-N 385.518 3.935 30 50 GHEA CCCCOc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1 18240439 LWTMTVUSTLSHFM-UHFFFAOYSA-N 381.461 3.764 30 50 GHEA C=CCOc1ccc([C@H]2CC(=O)NCc3nc4sccn4c32)cc1CC=C 65506291 OXBQFLLXBRKLNK-MRXNPFEDSA-N 379.485 3.841 30 50 GHEA Cc1nc(N2CCN(Cc3ccc(C#N)cc3)C[C@H]2C)c2c(C)csc2n1 225429171 BSKWDNFFTBJRTL-OAHLLOKOSA-N 377.517 3.891 30 50 GHEA COc1ccc(-c2cc(-c3ccccc3)nc(SCC(N)=O)c2C#N)cc1 752116 XXVIHZDDRNUITI-UHFFFAOYSA-N 375.453 3.873 30 50 GHEA CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1 20057888 VODVJMAXABFWMF-JJIBRWJFSA-N 380.536 3.699 30 50 GHEA CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1ccccn1 13571463 GDVZNNUXEGUATE-LJQANCHMSA-N 387.443 3.978 30 50 GHEA CCCCOc1ccccc1NC(=O)C[C@H]1S/C(=N/CC)N(CC)C1=O 100867806 PSVBSSSHGQBESQ-ZBBYCGENSA-N 377.510 3.534 30 50 GHEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2cc[nH]c2)C1 328604223 JANZZVJYKWVBAI-KRWDZBQOSA-N 391.475 3.545 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl 972463 QRMSMZBIUYKLOT-OAHLLOKOSA-N 382.243 3.848 30 50 GHEA N#C[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CCCCC1 170652115 BHYYWJVTKATTJX-CQSZACIVSA-N 378.354 3.958 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccs1)c1ccc(F)cc1 5409214 TWPBIHBYUATHRE-WMLDXEAASA-N 387.432 3.645 30 50 GHEA CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1[N+](=O)[O-] 2775497 GZGNQXXAJIWPBX-IBGZPJMESA-N 384.432 3.906 30 50 GHEA O=C1N[C@H](c2ccc(Br)cc2)C(C(=O)c2ccc(Cl)cc2)=C1O 5595915 LCZHUQHEYPPLFB-CQSZACIVSA-N 392.636 3.968 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@@H](CNC(=O)Cc3ccc(Cl)cc3)C2)n1 1506429249 SSHBUBRGMBJHTI-SFHVURJKSA-N 396.922 3.799 30 50 GHEA C#CCCC1(CCC(=O)N[C@@H]2CCC[C@H]3CN(Cc4ccccc4)C[C@H]32)N=N1 2325892386 LKMGZIHYZUPLNZ-PWRODBHTSA-N 378.520 3.759 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C)c2)C2=C(CCCC2=O)N1 709901 LNGGVOLRPROADS-UTKZUKDTSA-N 381.472 3.685 30 50 GHEA biogenic CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 1117423 SXKPHEKBJGALLS-OAHLLOKOSA-N 385.464 3.974 30 50 GHEA C=C(C)CN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](C)CC)c1=O 14878849 CCJOSTAASLIJRD-INIZCTEOSA-N 387.524 3.530 30 50 GHEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)o1 20135736 KRJBQGVPNOFTMJ-FQEVSTJZSA-N 396.487 3.898 30 50 GHEA CC(C)c1nc([C@@H]2CCCN(/C(O)=N/C3CCN(C4CCCC4)CC3)C2)no1 330132542 QLTIZIBSJNCPMM-MRXNPFEDSA-N 389.544 3.693 30 50 GHEA N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccc(F)cc3)C2)cn1 77340638 UWNWABSIPJDBQM-INIZCTEOSA-N 375.407 3.502 30 50 GHEA N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)Cc1ccc(F)cc1 227154961 PRFKNAITJMIWKN-UHFFFAOYSA-N 376.796 3.980 30 50 GHEA CC(C)(C)OC1CC(CNC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)C1 1875297623 YWILBFVUUYAVPO-UHFFFAOYSA-N 387.499 3.624 30 50 GHEA CC1(C)OB(c2ccc(Cl)c(NC(=O)NCc3ccccc3)c2)OC1(C)C 405158534 ZJFXCDXXJYMWMZ-UHFFFAOYSA-N 386.688 3.961 30 50 GHEA C=CCn1c(SCc2ccc(OC)c(Br)c2)nc(C)cc1=O 6690964 XMKDFRKKXWZJPH-UHFFFAOYSA-N 381.295 3.801 30 50 GHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1 13123423 CEDKCTCJDIRMEK-FQEVSTJZSA-N 385.423 3.564 30 50 GHEA CC(C)(O)C#Cc1cccc(C(=O)N(Cc2ccsc2)C[C@@H]2CCCO2)c1 952971175 ITKVFFZIOAZJBF-FQEVSTJZSA-N 383.513 3.692 30 50 GHEA C=CCOc1cc(OC)ccc1C(=O)Nc1ccc(OCCn2ccnc2)cc1 2325737533 FBOOHVAFDIGKRY-UHFFFAOYSA-N 393.443 3.788 30 50 GHEA CC(=O)Oc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 626658 ZWCDAGKPFNVXHP-FQEVSTJZSA-N 383.444 3.531 30 50 GHEA Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](NC(=O)OC(C)(C)C)CC2)cc1 114888026 QKORMZDTAQDQQF-IYBDPMFKSA-N 383.510 3.784 30 50 GHEA CC1(C)C[C@H](c2cc(-c3ccc(N4CCOCC4)cc3)nc(N)c2C#N)CCO1 71771031 CCKMRUKFYYNPFF-QGZVFWFLSA-N 392.503 3.712 30 50 GHEA N#Cc1cccnc1N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 95523416 HIFUFXOALINAAO-OAHLLOKOSA-N 384.430 3.544 30 50 GHEA COCCCn1cccc1/C=C1\SC(Nc2ccccc2)=C(C(=O)O)C1=O 1772715455 NVVBDYHWQRNFPE-SSZFMOIBSA-N 384.457 3.590 30 50 GHEA N#Cc1c2c(c(N3CCN(c4ccccn4)CC3)n3c1nc1ccccc13)CCC2 19118081 NWVQUFAQDNECJJ-UHFFFAOYSA-N 394.482 3.569 30 50 GHEA CC[C@H](C(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)n1cnc(C#N)n1 2325750379 ADYVWDHDACBMJQ-MRXNPFEDSA-N 391.479 3.531 30 50 GHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1 2796104 SXCONBZSNHAQKA-HXUWFJFHSA-N 385.460 3.712 30 50 GHEA C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(F)c1 4736317 ZCPPELLQOYVTSB-NSHDSACASA-N 389.481 3.846 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2)cc1 6819579 NZTJOYZPOWEGPD-QFBILLFUSA-N 377.440 3.708 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br 19772555 ONDGPJIPBLZDKC-MRXNPFEDSA-N 376.250 3.590 30 50 GHEA CC1(C)OB([C@@]23CCN(C(=O)Cc4c[nH]c5ccc(F)cc45)C[C@H]2C3)OC1(C)C 1776003268 YVQCHGILCHTXTG-IVZQSRNASA-N 398.287 3.934 30 50 GHEA CC(=O)OC/C=C1\[C@H](F)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C 257357208 MRIYXOBDEJYGIA-BZJYUVQBSA-N 388.479 3.703 30 50 GHEA C=CCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1O 663471 WQIBXPGUCPPAQR-CXUHLZMHSA-N 384.819 3.880 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccccn1 2392346 LUSUXSNXTVCZPZ-UHFFFAOYSA-N 387.415 3.535 30 50 GHEA COc1ccnc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C#N 20405303 JAWMHNZZALKGQT-UHFFFAOYSA-N 384.483 3.873 30 50 GHEA C=CCn1c(=O)c(CNCc2cccc(OC)c2OC)cc2cc(C)ccc21 299765580 BVSTWCMRROLBLQ-UHFFFAOYSA-N 378.472 3.803 30 50 GHEA CC1CCN([C@H](C/N=C(/O)N2CC[C@H](O)C(C)(C)C2)c2cccs2)CC1 329446117 LYBMKWFUDUZVBI-AEFFLSMTSA-N 379.570 3.528 30 50 GHEA CC1(C)OB([C@]23CCN(C(=O)C4(c5cccnc5)CCCC4)C[C@H]2C3)OC1(C)C 1776003123 WGITWOXOVYVCLI-JPYJTQIMSA-N 396.340 3.978 30 50 GHEA C=CCn1c(SCC(=O)N(CC)c2ccccc2)nnc1-c1ccccc1O 1121272 IISLUFQPNQMJQF-UHFFFAOYSA-N 394.500 3.982 30 50 GHEA COC(=O)C1CCN(c2[nH]c(-c3sccc3Br)cc2C#N)CC1 4041274 PHPONHKWKCOIQR-UHFFFAOYSA-N 394.294 3.767 30 50 GHEA CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 5445495 VWABZKYGVNYYPF-OAHLLOKOSA-N 390.208 3.796 30 50 GHEA O/C(=N/Cc1nc2ccccc2n1C1CC1)N1CCC2(C1)Oc1ccccc1O2 329681343 WXLYBXWBFDIUDM-UHFFFAOYSA-N 390.443 3.659 30 50 GHEA C=CCN(CC=C)Cc1ccc2c(NC(=O)C3CC3)c(C(=O)OC)sc2n1 12246970 JOSKCWYSIVJXHS-UHFFFAOYSA-N 385.489 3.605 30 50 GHEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2)c2ccccc12 103863630 VCELNCUAXSXQGI-PBGCGLNOSA-N 395.462 3.831 30 50 GHEA CC(C)c1noc([C@H](/N=C(/O)c2scnc2C2CC2)C2CCOCC2)n1 330276789 NKFDCMWCGAIQNW-CQSZACIVSA-N 376.482 3.999 30 50 GHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 6786314 RDLMEXJUFVORMB-KRWDZBQOSA-N 389.810 3.704 30 50 GHEA C=CCN1C(=O)N(c2cc(/C(O)=N/CC)ccc2C)C(=O)[C@@H]1Cc1ccccc1 328595332 RLAJKSXSRGOERY-FQEVSTJZSA-N 391.471 3.885 30 50 GHEA C#CCCC1(CCC(=O)NC[C@H](Cc2cccc3ccccc23)C(=O)O)N=N1 2325900904 NHESJBGBKNHPEV-SFHVURJKSA-N 377.444 3.555 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)s1 2729547 JWYTUAYKDLDJNJ-MRXNPFEDSA-N 375.490 3.801 30 50 GHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NC1CCCCC1)C2 14747627 HSCMSMJRFNNIFQ-IBGZPJMESA-N 384.568 3.865 30 50 GHEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(F)c(F)c(F)c1 218359971 GDORWVZSHUYQCT-LBPRGKRZSA-N 390.313 3.642 30 50 GHEA CCOCCC/N=C(/NCC(C)C)[C@@H](C#N)c1nc(-c2ccncc2)cs1 225503825 OVMKXYVZOWONHK-QGZVFWFLSA-N 385.537 3.883 30 50 GHEA Cn1cc([C@H]2[C@H](C/N=C(/O)c3cccc4[nH]ccc34)CC(=O)N2C(C)(C)C)cn1 328608376 YUONFTDYJZZZQC-VBKZILBWSA-N 393.491 3.594 30 50 GHEA C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 4656265 PBXNTLLIOGAABP-ACCUITESSA-N 376.206 3.542 30 50 GHEA C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)C2CC2)CC1 12570947 OUIVPGTYYOKALX-UHFFFAOYSA-N 380.492 3.634 30 50 GHEA C#CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1 15083367 WRUYHICJCBYDKL-HNNXBMFYSA-N 393.834 3.760 30 50 GHEA CC(C)(O)C#Cc1ccc(C(=O)N(C/C=C/c2ccccc2)C[C@@H]2CCCO2)o1 952966675 WGNXZSKWRUAGGC-ISPXXFMDSA-N 393.483 3.737 30 50 GHEA Cc1nc(C#N)c(N2CCC(C(=O)Nc3cccc(-c4ccncc4)c3)CC2)o1 1875302636 ZTAQPYRTQDMPCW-UHFFFAOYSA-N 387.443 3.772 30 50 GHEA C=CCOc1ccc(C(=O)N2CC[C@@H]3CC[C@@]32c2nnc(C(C)C)o2)cc1OC 1875404594 ODBYFYCSJBFJEO-AOMKIAJQSA-N 397.475 3.918 30 50 GHEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1 16713102 DZQSVHGCPHUKCU-KKJJZKEWSA-N 386.908 3.570 30 50 GHEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NCC)cc2)cc1 2521966 YJNPRWYDSSQDMD-HYARGMPZSA-N 385.489 3.513 30 50 GHEA N#C[C@@H](C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)c1nc(N)nc(Nc2ccccc2)n1 860465068 FXRPGORVHHAZNU-LMMKCTJWSA-N 398.470 3.958 30 50 GHEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O 4915912 UBVJFZNRGDHUFW-ZIAGYGMSSA-N 383.469 3.857 30 50 GHEA N#Cc1ccnc(N2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1 95527762 NBAHHCJYHSUQHC-UHFFFAOYSA-N 399.454 3.996 30 50 GHEA CC(=O)OC/C=C1/[C@H](F)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C 257357207 MRIYXOBDEJYGIA-BMVOCYAHSA-N 388.479 3.703 30 50 GHEA C[C@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1nncn1C1CCCC1 299768967 HOGWAVHYHIGUPT-HNNXBMFYSA-N 378.476 3.777 30 50 GHEA Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC(C)(C#N)CC3)csc2C1 426719938 OAMAKDJLGMYBJP-UHFFFAOYSA-N 398.532 3.677 30 50 GHEA C=CCSc1nnc2c(n1)O[C@H](c1ccco1)N(C(C)=O)c1ccccc1-2 2113540 QRJQMLQJPJKBLS-GOSISDBHSA-N 380.429 3.854 30 50 GHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccsc1 4742204 FKCXGFICNWZYQF-FTRWYGJKSA-N 395.480 3.542 30 50 GHEA N#Cc1ccc(OCCCNc2ccc(CC(=O)N3CCSCC3)cc2)cc1 170651779 BDOOXSSYGCSMLH-UHFFFAOYSA-N 395.528 3.557 30 50 GHEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc2c1OCO2 217937292 BWEGTIUVWIDOIZ-CYBMUJFWSA-N 394.379 3.734 30 50 GHEA biogenic CCN(CC)c1ccc(C=Nn2c(S)nnc2-c2ccc(OC)cc2)cc1 239248106 YBOXXXHKWXQAMZ-UHFFFAOYSA-N 381.505 3.971 30 50 GHEA O=S(=O)(O[C@@H]1C[C@H]2O[C@H]1c1ccccc12)c1ccc(Br)cc1 245482637 XAYUTBUIXNEVPQ-OAGGEKHMSA-N 381.247 3.739 30 50 GHEA O=C(C1CCC1)N1CSC[C@@H]1/C(O)=N/C[C@@H]1CCO[C@H]1c1ccc(F)cc1 328949609 KXTYLLBNPVKZPI-JQHSSLGASA-N 392.496 3.561 30 50 GHEA CCCOc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1OC 2088450 CNOAQDPVPLRAFR-PXLXIMEGSA-N 398.484 3.950 30 50 GHEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\NCc2ccccc2)C1=O 100209336 VAJVBIVYGHFEDY-VKAVYKQESA-N 380.469 3.820 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C 13138374 CMMOEVIGAOHBPR-HYLGSWLWSA-N 394.928 3.987 30 50 GHEA CC[C@H](C(=O)NC(C)(C)C)n1ccc(-c2cccc(-c3nccnc3C#N)c2)n1 20560834 ZELIPHBFVJDJTJ-LJQANCHMSA-N 388.475 3.745 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1[N+](=O)[O-] 100562249 COUUWJKUAUDZSD-GOSISDBHSA-N 390.395 3.726 30 50 GHEA C=CCn1c(SC(C)C)nc2ccc(I)cc2c1=O 1121037 AQHKYCQHIFMJSF-UHFFFAOYSA-N 386.258 3.688 30 50 GHEA CCOc1ccc(Br)c(/C=N/NC(=S)NC2CCCCC2)c1 4210959 AKJGGTXRHKWWMU-WOJGMQOQSA-N 384.343 3.979 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2)cc1OC 4914310 OTXJSSIFTANOPH-WBVHZDCISA-N 395.430 3.847 30 50 GHEA O/C(=N/C[C@@H]1CCCN1C1CCCCC1)N1C[C@H](O)C[C@H]1c1ccc(F)cc1 329377200 LYDACUKUNGPQBX-HBMCJLEFSA-N 389.515 3.645 30 50 GHEA Cc1cc(N2CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)CC2)cc(C)n1 825261459 FIPBOUDGQDRZPE-UHFFFAOYSA-N 389.499 3.554 30 50 GHEA COc1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cc1NC(=O)OC(C)(C)C 1775955831 ZVXWAOMHGPQFJM-UHFFFAOYSA-N 383.681 3.995 30 50 GHEA C=CCc1cccc(/C=N/Nn2c(S)nnc2-c2ccc(OCC)cc2)c1O 6876109 RGZXKMHJVRLSHA-FYJGNVAPSA-N 395.488 3.644 30 50 GHEA O=C(CCCCSc1nc(=O)cc(-c2ccc(-c3ccccc3)cc2)[nH]1)NO 140782936 AOFVDNFTELWRHV-UHFFFAOYSA-N 395.484 3.872 30 50 GHEA Cc1cc(F)ccc1C1CCN(/C(O)=N/[C@@H]2CCO[C@]3(CCOC3)C2)CC1 330211639 JLGPJRONFJYKGF-WIYYLYMNSA-N 376.472 3.566 30 50 GHEA CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1 2494981 VOQKLSKLROYHIL-SFHVURJKSA-N 385.460 3.720 30 50 GHEA CC(=O)N(Cc1ccccc1)C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O 4957513 RBDYEKDJXBQJFM-UHFFFAOYSA-N 388.467 3.812 30 50 GHEA C#CCN(Cc1ccccc1Cl)C(=O)c1ccc(CSc2ncn[nH]2)o1 55243985 MBLQFTBCIGOFBS-UHFFFAOYSA-N 386.864 3.619 30 50 GHEA N#C[C@]1([C@@H]2CC(=O)N(c3ccccc3)C2=O)CCCc2cc3c(nc21)CCCC3 170626080 UXOMHVGNHSCZDJ-DVECYGJZSA-N 385.467 3.638 30 50 GHEA N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 230037550 HJIGPBHCAOPVGF-BDTNDASRSA-N 395.418 3.609 30 50 GHEA CC(=O)N(Cc1ccsc1)[C@@H]1CC12CCN(C(=O)C1(C#N)CCCC1)CC2 275863352 ZJAPOJBQNHKUFF-GOSISDBHSA-N 385.533 3.562 30 50 GHEA C=C(Cl)Cn1c(=O)c(CN(C)Cc2c(C)n[nH]c2C)cc2ccc(F)cc21 299772849 AZDSUQAAVZXSOZ-UHFFFAOYSA-N 388.874 3.865 30 50 GHEA COCC1(/N=C(/O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CCOCC1 328593132 FDUGHJKEVOIXIM-UHFFFAOYSA-N 386.423 3.578 30 50 GHEA Cc1cc(C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)OC[C@H]2C)ncc1C#N 457801578 GEOBUWBBWHCESL-FZKQIMNGSA-N 389.377 3.883 30 50 GHEA COc1cccc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)c1OC 5810205 IMHXHWVJWYIXFA-UDWIEESQSA-N 383.477 3.573 30 50 GHEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cc(COc2c(F)cccc2F)on1 12057613 SVMINSWYWQMSLU-CYBMUJFWSA-N 392.402 3.533 30 50 GHEA COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c1 19315058 IPXFSTIRPKTLHE-HXUWFJFHSA-N 385.460 3.623 30 50 GHEA CN(Cc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 19839357 BDQIUKDJOSRTRR-FQEVSTJZSA-N 382.573 3.967 30 50 GHEA C=CCOc1ccccc1CN1CCN(Cc2ccccc2C)[C@H](CCO)C1 104401411 UGHUCHALUPHRKV-HSZRJFAPSA-N 380.532 3.629 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC[C@H](CNC(=O)Cc3ccc(Cl)cc3)C2)n1 1506429232 SSHBUBRGMBJHTI-GOSISDBHSA-N 396.922 3.799 30 50 GHEA Cc1cccn2c(CC(=O)N(Cc3ccc(C#N)cc3)CC(F)(F)F)cnc12 1875272427 DHYXUFVYGGQAIZ-UHFFFAOYSA-N 386.377 3.648 30 50 GHEA CCOc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1OC 706363 CDCMAXVOIKMLAV-UHFFFAOYSA-N 383.411 3.887 30 50 GHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1)c1ccco1 4312328 WBUKVYJZBVYBOL-SFHVURJKSA-N 378.359 3.592 30 50 GHEA C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O 4917201 JVQCDEWUURPVHJ-QGOAFFKASA-N 394.452 3.926 30 50 GHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)cc1 5045132 MDXSKXQMGSGSKU-KRWDZBQOSA-N 389.835 3.856 30 50 GHEA C=CCSc1nnc([C@H]2CCCN(Cc3ccc(O)c(OCC)c3)C2)n1C 14996139 UXCFOBDDPFRHAB-INIZCTEOSA-N 388.537 3.577 30 50 GHEA N#Cc1cc2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)sc2nc1N 22000436 VLYPAMOTVLGSSX-UHFFFAOYSA-N 377.351 3.603 30 50 GHEA CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(C)=O)[C@H]3C2=CO1 238762955 GAIVGINVGXHEIA-AHCAUQRBSA-N 382.456 3.979 30 50 GHEA biogenic Sc1nnc(COc2ccccc2)n1/N=C/c1ccccc1Br 1475901 ZSQZFTYBVYHZTB-VCHYOVAHSA-N 389.278 3.791 30 50 GHEA C[C@H](Oc1ccccc1C#N)C(=O)NCc1ccccc1CN1CCC[C@@H](C)C1 229706353 RECVXAWEOQRRLQ-MOPGFXCFSA-N 391.515 3.874 30 50 GHEA COc1cc(C#N)ccc1OC[C@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1 1857721996 BNHBNWSMFZBSCK-IBGZPJMESA-N 394.471 3.629 30 50 GHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl 632580 ZDTQFBIXGREMGW-CQSZACIVSA-N 382.243 3.848 30 50 GHEA CCc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 4906682 NZRPOKBPRTWDSW-GCJKJVERSA-N 395.499 3.939 30 50 GHEA biogenic COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1OC 4914835 IUDMAOVUMADCNX-PBHICJAKSA-N 395.430 3.847 30 50 GHEA CC[C@H](C)c1ccccc1OCC(=O)N1CCN(c2ccccc2C#N)CC1 505709413 PJWGHIPSCVEUOL-SFHVURJKSA-N 377.488 3.799 30 50 GHEA Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21 1149580 BUPQYDANUKCJPW-JHUUHBRDSA-N 387.435 3.995 30 50 GHEA O=C(Nc1ccccc1Cl)[C@H]1CC(O)=N/C(=N/c2nc3ccccc3s2)N1 2501405 OOKCICKBDCFVHD-CYBMUJFWSA-N 399.863 3.894 30 50 GHEA CC(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 19799003 IPIZYVXTSPGICW-UHFFFAOYSA-N 375.538 3.779 30 50 GHEA O/C(CN1CCN(c2ccccc2)CC1)=N\c1nnc(C2CCCCC2)s1 20523152 FRMKHGVMMRJVJR-UHFFFAOYSA-N 385.537 3.996 30 50 GHEA C=CCc1cc(-c2c(-c3ccccc3)ncn2[C@H](C)C(N)=O)cc(OC)c1O 65411022 XMQSINWDFNHBLB-CQSZACIVSA-N 377.444 3.706 30 50 GHEA C=CCOc1cc(Cl)c(CN2CCN(C3CCCC3)C(=O)C2)cc1OC 820491555 MDYWMXBMXGBFEG-UHFFFAOYSA-N 378.900 3.500 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(C)c2)C2=C(CCCC2=O)N1 709900 LNGGVOLRPROADS-DYESRHJHSA-N 381.472 3.685 30 50 GHEA biogenic COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 13781298 HMJSBVCDPKODEX-NXZHAISVSA-N 396.439 3.976 30 50 GHEA biogenic,investigational FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@H]1CO1 95681809 BUSYHRRDAMGPJN-BYPYZUCNSA-N 388.148 3.843 30 50 GHEA CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccc(Br)cc1)O2 252383375 PJDMWSIYHHJOAQ-VUYXQBRFSA-N 399.248 3.814 30 50 GHEA CCN(CC)C(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1 3356865 LJNNUDGXFPGWMS-UHFFFAOYSA-N 375.270 3.708 30 50 GHEA COc1ccc(-c2c(C#N)c(N)nc3c2CN(c2ccccc2F)CC3)cc1O 71523832 RMSSNIUKYXTCSB-UHFFFAOYSA-N 390.418 3.618 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc3ccccc23)S1)C(C)C 5563166 PEUAZYBDWPZZLR-YXUUZYBBSA-N 382.489 3.788 30 50 GHEA C/C(=N\N=c1/[nH]c(-c2ccc(Br)cc2)cs1)c1nonc1C 4474903 IPWSXLVAFITYSZ-CAOOACKPSA-N 378.255 3.522 30 50 GHEA CC[C@H](C)C(=O)N1CCC([C@@H]2CCCN(c3ncc(C#N)cc3F)CC2)CC1 1775990812 HMPAVZRGCHYTPC-FUHWJXTLSA-N 386.515 3.984 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F 19771544 OYLBPNFVCUONNZ-FQEVSTJZSA-N 396.462 3.746 30 50 GHEA COc1ccc2oc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2c1 845549 PECNDBSWSSOMPN-UHFFFAOYSA-N 380.425 3.866 30 50 GHEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)C(c1ccccc1)c1ccccc1 15979248 VOHLOXVZTUDANM-UHFFFAOYSA-N 389.411 3.785 30 50 GHEA C[C@H]1CN(Cc2ccccc2CNCc2ccc(O[C@H](C)C#N)cc2)C[C@@H](C)O1 237622808 CTPDYSKTKRYXHO-AQNXPRMDSA-N 393.531 3.876 30 50 GHEA CCC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S1 5175865 UKCJXCMXBBVTIH-BOPFTXTBSA-N 384.432 3.901 30 50 GHEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1 4372772 YFMIVLUTVPHAPD-PXLXIMEGSA-N 396.468 3.587 30 50 GHEA COc1ccc(OC)c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)c1 4698651 RSKCAKZXTKDMOI-OUYOUGTCSA-N 398.440 3.636 30 50 GHEA CC(C)c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 4755838 SRCDJDRKFSDVNR-MNOULKQQSA-N 394.500 3.760 30 50 GHEA COc1ccc(/C(C)=N\N=C2/NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1 5048712 KYVTYBQHGMDNIU-MTEVNVADSA-N 387.892 3.903 30 50 GHEA O=C(Nc1cccc(F)c1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 105270488 BZFOBRFEYUJMDR-LLVKDONJSA-N 385.157 3.959 30 50 GHEA COc1cccc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1 253471199 NRUMQCOWAWWCCF-MSOLQXFVSA-N 393.233 3.798 30 50 GHEA CNC(=O)O[C@H]1C=CC(=O)[C@](C)(C2c3ccccc3CCc3ccccc32)O1 71769418 KMYOAEZBRNOQEI-NFBKMPQASA-N 377.440 3.513 30 50 GHEA C=CCOc1c(Br)cc(CN2C[C@H](C(=O)O)CC[C@@H]2C)cc1OC 263344458 OFQQTXKXHXCRKE-GXTWGEPZSA-N 398.297 3.708 30 50 GHEA N#Cc1ccccc1CN1CCCN(C(=O)CCc2cccc(Cl)c2)CC1 1772707043 QRGFPTZQXDOAIB-UHFFFAOYSA-N 381.907 3.879 30 50 GHEA C[C@@H](NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1)c1cncc(F)c1 1875366886 SVPAGEGPVAAHIB-CYBMUJFWSA-N 377.269 3.550 30 50 GHEA C#CCCC1(CCC(=O)NC23CC4(C(=O)OC)C[C@@](C)(C2)C[C@@](C)(C3)C4)N=N1 2325892835 IRDHPVALBMRQPS-WHSGIHJSSA-N 385.508 3.751 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 19797567 ULMIRWFZWKURNL-KRWDZBQOSA-N 390.277 3.980 30 50 GHEA CCc1nc(Cn2cnc(-c3ccccc3)c2-c2ccc(C#CCO)cc2)no1 65408230 FCPQPRKOSIGBPQ-UHFFFAOYSA-N 384.439 3.555 30 50 GHEA N#Cc1cccc(OCCCN2CCCC[C@@H]2c2nnc(C3CCOCC3)o2)c1 277384358 IYXTZTLIAYKJLB-HXUWFJFHSA-N 396.491 3.831 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1COCc1ccccc1 628787 WKNFHHLMTDALJF-QGZVFWFLSA-N 383.488 3.903 30 50 GHEA COc1ccc(Br)cc1C=NN1CCN(Cc2ccccc2)CC1 239030704 CIFIQJIGRXQZDP-UHFFFAOYSA-N 388.309 3.609 30 50 GHEA Cc1nsc(N2CC[C@H]3[C@@H](CCCN3C(=O)c3cccc(F)c3C)C2)c1C#N 1775998257 UDTCTWKYFPKXHC-KXBFYZLASA-N 398.507 3.902 30 50 GHEA CCc1ccc(/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)S2)cc1 1301102 HFKMLDQGTZTFSU-KRWDZBQOSA-N 383.473 3.506 30 50 GHEA COc1ccc(/C(C)=N\N=C2\NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)cc1 6944531 UPZUALYCABJPEP-MTEVNVADSA-N 387.892 3.903 30 50 GHEA C=C(C)CN(C)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C 55154596 WJMPLTZIAASQGY-UHFFFAOYSA-N 375.538 3.521 30 50 GHEA Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)C1CCN(c2oc(C)nc2C#N)CC1 189132182 XIJXIZIHDDSDQL-QGZVFWFLSA-N 396.491 3.802 30 50 GHEA C=CCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)SC1=S 12343666 YZYHGKKYRCXCKF-LFYBBSHMSA-N 384.276 3.565 30 50 GHEA C=C(C)CN(CC)c1ccc(C(=O)N2CCC(Oc3cccnc3)CC2)cn1 15067312 ZGWHZNLLCGPOJT-UHFFFAOYSA-N 380.492 3.563 30 50 GHEA C[C@H](/N=C(/O)N[C@@H]1CCOC2(CCOCC2)C1)C12CC3CC(CC(C3)C1)C2 330203345 ARESEFLFSGWXKL-GZKSLDRRSA-N 376.541 3.823 30 50 GHEA N#Cc1cccnc1-c1cccc(C(=O)NC2CCN(Cc3ccco3)CC2)c1 426574822 UCARZAWJVIPFTN-UHFFFAOYSA-N 386.455 3.608 30 50 GHEA COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1ccccn1 6786968 MGGIOTRMSFZSAE-GOSISDBHSA-N 392.436 3.935 30 50 GHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C[C@@H](C)c3ccccc3)CC2)C1=O 11966936 FCVHECJQEWSRPM-WZONZLPQSA-N 383.536 3.779 30 50 GHEA C=CCNC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 2677512 HWYAWDUPARWSAF-UHFFFAOYSA-N 385.445 3.703 30 50 GHEA Cc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O 5647552 ARUZBSFVJNCVPT-HNNXBMFYSA-N 392.912 3.885 30 50 GHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C[C@H](C)c3ccccc3)CC2)C1=O 11966953 FCVHECJQEWSRPM-FDDCHVKYSA-N 383.536 3.779 30 50 GHEA C=CCn1cc(CN2CC[C@]3(CCCN(CC4CCCCC4)C3=O)C2)c(C)n1 12315272 YJBIJLFLCUSKSX-HSZRJFAPSA-N 384.568 3.772 30 50 GHEA C=CCN(CC=C)C(=O)c1sc2ncnc(NCCN3CCCCC3)c2c1C 14986341 ADPQLHJBLMUMCD-UHFFFAOYSA-N 399.564 3.712 30 50 GHEA Cc1cc(C)n(-c2ccc(NC(=O)C(=O)/C=C/c3ccc(F)cc3)cc2F)n1 253432856 OVHDPQIKQGIFPA-BJMVGYQFSA-N 381.382 3.988 30 50 GHEA Cc1c(Br)cnn1[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCC2 2778960 WBKXBHRTXMQJIX-VIFPVBQESA-N 379.283 3.576 30 50 GHEA COc1ccc(CCN(C[C@@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1 96140706 MTKIXAPQVTUQJY-NRFANRHFSA-N 379.460 3.822 30 50 GHEA CCNC(=O)N1CCc2ccc(NC(=O)N[C@H](CC#N)c3ccccc3)cc21 170600065 UCUMHEIBYIBBSK-GOSISDBHSA-N 377.448 3.555 30 50 GHEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC 19315151 GWXKVZDGZOFZDJ-IBGZPJMESA-N 385.460 3.625 30 50 GHEA CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@H]1c1cccc(OC)c1 1080031 ODOVRRLXVHBQDS-SIKLNZKXSA-N 390.439 3.799 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)cc1OC 4914291 GQTZWRJYHSXPIE-WBVHZDCISA-N 395.430 3.847 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1 861512 VFRXBCYJTPBJHI-VGOFRKELSA-N 389.451 3.927 30 50 GHEA COc1ccccc1[C@H](C(C#N)C#N)[C@H](C(C)=O)C(=O)Nc1ccc(F)c(F)c1 3110534 FMPOUILSBSOVMB-PMACEKPBSA-N 397.381 3.564 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3ccccc3C)o2)cc1 17078462 TZSDHEFUWBAZDR-BKUYFWCQSA-N 384.457 3.788 30 50 GHEA N#Cc1ccc(S(=O)(=O)NC(=O)c2cc3c(F)cccc3s2)cc1Cl 730405988 OLTZHGMVLISDPE-UHFFFAOYSA-N 394.836 3.684 30 50 GHEA N#C[C@H](Cc1ccccc1)NC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 1875365106 KWXLFGBJZPYCBK-INIZCTEOSA-N 395.260 3.704 30 50 GHEA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc(O)c1 4865753 LNKGIOGBYYJFHT-OHHAYCLSSA-N 394.430 3.618 30 50 GHEA Cc1c(-c2cc(-c3cc(CN4CCCC4)cs3)nc(N)c2C#N)cnn1C 71749499 FKNNXWBKAYAXOW-UHFFFAOYSA-N 378.505 3.569 30 50 GHEA N#Cc1cccnc1N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1 95510076 BTONQOOXLYMCBM-UHFFFAOYSA-N 382.895 3.920 30 50 GHEA COc1ccc([C@@H]2O[C@@]34CCCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 226822017 JERHUPHLSFJQFB-SQBLYHGDSA-N 376.416 3.594 30 50 GHEA C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(F)cc1 4718805 WNEKKTZVRHXDAD-WGOQTCKBSA-N 397.502 3.827 30 50 GHEA C=CCN(CC=C)CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C)C2 952384 WOJNBBXAELTWOI-CQSZACIVSA-N 376.522 3.662 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1 100555614 NMCYKJNQQMGXSK-LAUBAEHRSA-N 381.472 3.685 30 50 GHEA COc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1 101021110 NMASMIUOVVSCAX-BMBSNXPDSA-N 396.830 3.750 30 50 GHEA C[C@H](C(O)=Nc1ccc2c(c1)OCCCO2)N1CC2(CCC2)[C@H]1[C@@H]1CCCO1 329776485 JYKCXXBUROQEDX-MOXGXCLJSA-N 386.492 3.858 30 50 GHEA O=C(C1CCCC1)N1CSC[C@H]1/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 330209592 HSDSTONDNCBOTQ-CEXWTWQISA-N 388.533 3.812 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)c1 4916384 NUUVYWIQEFFOFO-CRAIPNDOSA-N 377.440 3.708 30 50 GHEA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(C#N)cc1F 5063726 WVZGHSDTLONVSH-UHFFFAOYSA-N 379.347 3.804 30 50 GHEA CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 19772413 NMQGNOXFVNBMQE-MPBGBICISA-N 385.460 3.710 30 50 GHEA N#Cc1ccnc(N2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)c1 95509247 RMBJBMXNTWMWDF-SFHVURJKSA-N 399.454 3.996 30 50 GHEA Cc1nccn1C[C@H](C)C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 328602740 CRFURPJLCNSCND-TYCQWZJGSA-N 393.491 3.748 30 50 GHEA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)c2ccc(C#N)[nH]2)C1 952893831 WTYSEKIKWQPNDB-UHFFFAOYSA-N 393.878 3.950 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])cc1 8995527 MLCGJDGZXXPGHY-GOSISDBHSA-N 390.395 3.726 30 50 GHEA Cc1ccn(-c2ccccc2N=C(O)N2CCCN3c4ccccc4C[C@@H]3C2)n1 329462735 SZYLNVBHEMYLMG-LJQANCHMSA-N 387.487 3.863 30 50 GHEA C=CCN(C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 71777308 OBYWXMIKONPLJG-UHFFFAOYSA-N 376.504 3.575 30 50 GHEA CCO/C(=N\C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1)SC 15659944 XAEZUWGBJRMVSH-LKRWSQIDSA-N 376.503 3.886 30 50 GHEA C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2ccccc2c1=O 784852 UORNJMSPXIDVHT-UHFFFAOYSA-N 379.485 3.930 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)cc1OC 4914300 GQTZWRJYHSXPIE-NVXWUHKLSA-N 395.430 3.847 30 50 GHEA CC(=O)NC[C@H]1CCCN(CCC(C#N)(c2ccccc2)c2ccccc2)C1 191464519 MXOZOZFVEQEZSS-OAQYLSRUSA-N 375.516 3.734 30 50 GHEA COc1ccccc1N1CCN(C(=O)Nc2ccc(C#N)cc2F)CC1(C)C 96163254 AEMMANGVCLFYLC-UHFFFAOYSA-N 382.439 3.839 30 50 GHEA COC(=O)c1ccc([C@@H]2[C@H](C(C)=O)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 245312298 TTYFPQQXVOHDAF-FSSWDIPSSA-N 397.434 3.589 30 50 GHEA N#Cc1cccc(-n2ccc(C(=O)N3CC[C@@H](C(F)(F)F)C4(CCC4)C3)n2)c1 282443153 IHXVSRWXYVCLON-QGZVFWFLSA-N 388.393 3.939 30 50 GHEA Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21 1149576 BUPQYDANUKCJPW-BYUVYSIJSA-N 387.435 3.995 30 50 GHEA C#CCN(C(=O)c1cc(COc2cccc(C(C)=O)c2)on1)C1CCCCC1 11818580 LGTKUBPLJMTFOU-UHFFFAOYSA-N 380.444 3.864 30 50 GHEA O=C1c2ccccc2S(=O)(=O)N1c1c(F)c(F)c(C(F)(F)F)c(F)c1F 4670329 RRBMCCAHFZDGNW-UHFFFAOYSA-N 399.243 3.611 30 50 GHEA COC(=O)c1cc(Cl)c2cc(Cl)cc(B3OC(C)(C)C(C)(C)O3)c2n1 170004840 SGGAQSPICHXQRU-UHFFFAOYSA-N 382.052 3.627 30 50 GHEA C[C@H](NC(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)c1cccc(O)c1 288339381 GHXYGKCUFZJVLY-AWEZNQCLSA-N 383.423 3.717 30 50 GHEA COc1ccc(-c2csc(C3=C(N)N(C[C@@H]4C[C@H]5C=C[C@H]4C5)CC3=O)n2)cc1 218134862 UCWRTPKRLIEUJB-BPUTZDHNSA-N 393.512 3.543 30 50 GHEA N#Cc1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccc(Br)cc1 221527015 ZYYVCYXAIOYZLD-UHFFFAOYSA-N 391.168 3.567 30 50 GHEA CS(=O)(=O)Nc1cc(F)ccc1N=C(O)[C@@H]1C[C@@]12CCOc1ccccc12 329131234 AECHHGSVJQJWNB-IFXJQAMLSA-N 390.436 3.526 30 50 GHEA N#Cc1ccc(CNC(=O)N2CCC[C@@H](c3ncc(C(F)(F)F)[nH]3)C2)cc1F 455541885 NCENKLWQHDDKED-CYBMUJFWSA-N 395.360 3.528 30 50 GHEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(O)c(O)c1)Nc1ccccc1-2 2977481 PZIXHZICNOFPOX-KRWDZBQOSA-N 380.429 3.731 30 50 GHEA C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(F)cc1 4736235 UBJQFBUUTKHYPC-NSHDSACASA-N 389.481 3.846 30 50 GHEA CC(=O)Nc1ccc(NC(=O)c2cccc(CN3CCC[C@@H](C#N)C3)c2)cc1 67740395 GGHQOSIZGWWQLI-SFHVURJKSA-N 376.460 3.633 30 50 GHEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)o1 952990454 QNTBXJAFNJWIMD-UHFFFAOYSA-N 378.428 3.563 30 50 GHEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc(COc2c(F)cccc2F)on1 12057614 SVMINSWYWQMSLU-ZDUSSCGKSA-N 392.402 3.533 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(C)c2)C2=C(CCCC2=O)N1 709902 LNGGVOLRPROADS-LAUBAEHRSA-N 381.472 3.685 30 50 GHEA biogenic Cc1c(C#N)c(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)cc2)nc2ccccc12 2356147784 PCCJOLYUJMHEMY-LJQANCHMSA-N 384.483 3.858 30 50 GHEA Cc1cc(C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)OC[C@@H]2C)ncc1C#N 457801579 GEOBUWBBWHCESL-SCLBCKFNSA-N 389.377 3.883 30 50 GHEA N#Cc1cccnc1N1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 95523417 HIFUFXOALINAAO-HNNXBMFYSA-N 384.430 3.544 30 50 GHEA COc1cccc(CN2CC3(CCN(Cc4ccc(C#N)cc4)CC3)CC2=O)c1 95502078 BPOHRTNDQCZVJM-UHFFFAOYSA-N 389.499 3.582 30 50 GHEA COc1cc(O)c(C(=O)/C=C/c2cc(Br)ccc2O)c(OC)c1 4252499 MRSLXLJJWAXVBX-HWKANZROSA-N 379.206 3.774 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1 5110504 RXUNVWGMYKDATN-HNNXBMFYSA-N 382.279 3.652 30 50 GHEA C=CCn1c(CN(C)Cc2ccc(OC)cc2O)nnc1SCC(=C)Cl 11997855 KEUHMIFPKISLNV-UHFFFAOYSA-N 394.928 3.655 30 50 GHEA Cc1ccc(N/C(=N\S(=O)(=O)c2ccccc2)Nc2nc(C)cc(C)n2)cc1 6349597 GDDGLWXJEAXWIF-UHFFFAOYSA-N 395.488 3.671 30 50 GHEA N#Cc1c(SCC(=O)c2ccc(Cl)cc2)sc2c(O)cc(=O)[nH]c12 4945412 NGOLSEDMVUTXDY-UHFFFAOYSA-N 376.846 3.795 30 50 GHEA CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1OC)C1=C(CCCC1=O)N2 6355789 WAGBFJNWXCRKFH-INIZCTEOSA-N 397.500 3.845 30 50 GHEA CCCCCC12CCC(O)(CC1)C/C2=N/NS(=O)(=O)c1ccc(C)cc1 5047876 MQJYRSAPFUDFFI-UZYVYHOESA-N 378.538 3.905 30 50 GHEA Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S 1297118 XUBOZKVQAQSWKI-RQZCQDPDSA-N 375.251 3.958 30 50 GHEA CC(C)Oc1cccc([C@H]2NN[C@H](S)N2/N=C/c2c[nH]c3ccccc23)c1 19171145 YRGSNLVBEKDFTA-MLVQKYMTSA-N 381.505 3.611 30 50 GHEA COc1ccccc1N1CCN(/N=C\c2c(C)nn(-c3ccccc3)c2C)CC1 4482748 DALOEKJVBCKEFC-ULJHMMPZSA-N 389.503 3.654 30 50 GHEA C[C@@H](C#N)N(Cc1cccc(C(F)(F)F)c1)CN1C(=O)CC2(CCCC2)C1=O 819900259 NTVCKWWSZYBHGQ-AWEZNQCLSA-N 393.409 3.696 30 50 GHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 883231 CXJRVAFVHSKABE-BTYIYWSLSA-N 399.487 3.914 30 50 GHEA N#Cc1cc(Nc2ccc(I)cc2)c([N+](=O)[O-])cc1C#N 4628956 BZGIHHPKZTVVON-UHFFFAOYSA-N 390.140 3.686 30 50 GHEA Cc1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 5073063 XRJZQPUWBVPWPB-UHFFFAOYSA-N 382.203 3.882 30 50 GHEA N#CCN(Cc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 170622957 ZBTYZHILHMGUBD-UHFFFAOYSA-N 386.333 3.921 30 50 GHEA CC(C)(C)OC(=O)N1CCc2sc(CN3CCC(F)(C#N)CC3)cc2C1 2325760860 OOFMOTBIMLEBHS-UHFFFAOYSA-N 379.501 3.869 30 50 GHEA C=C(Cl)CN(CC[C@@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 3053598 OVZAOFHDHHYMPN-LJQANCHMSA-N 379.909 3.862 30 50 GHEA COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 4846200 SPMWZHUEFIOXMC-PTNGSMBKSA-N 382.397 3.748 30 50 GHEA C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1 4973696 OEEREEDTJVOHNS-UHFFFAOYSA-N 387.439 3.829 30 50 GHEA N/C(=N/OCc1cccc2ccccc12)c1ccc(N2CCC(O)CC2)cc1 170646447 CBKJECDKDJFNDK-UHFFFAOYSA-N 375.472 3.638 30 50 GHEA N#Cc1ccccc1N1CCCN(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2F)CC1 230275542 AWTCTZWAYJHANM-PKOBYXMFSA-N 396.441 3.614 30 50 GHEA CSc1ccc(N(C)S(=O)(=O)c2cccc(Br)c2C#N)cc1 253418720 MOMCQUYBTLBXNO-UHFFFAOYSA-N 397.319 3.868 30 50 GHEA C=C(CCC#N)CNc1ccccc1N1CCN(CCc2ccncc2)CC1 2325764444 MRTFEWZNKBGNAM-UHFFFAOYSA-N 375.520 3.718 30 50 GHEA CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1OC 4916535 ZABWEQQXTAHORZ-NKWDDMGQSA-N 397.500 3.984 30 50 GHEA Cc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)c(C)c1 17079402 DRBSIDHTRJKMQP-NHDPSOOVSA-N 388.880 3.659 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccco1 2403515 LCSQCFMPHRGDAC-UHFFFAOYSA-N 384.461 3.854 30 50 GHEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccc(F)c1 4736330 ZREONXQOSUEQFG-UHFFFAOYSA-N 389.481 3.766 30 50 GHEA O=C(CO/N=C/c1cc(Br)ccc1O)OCc1ccc(Cl)cc1 23549963 KUNLWLADCQEQAX-UFWORHAWSA-N 398.640 3.902 30 50 GHEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)ccc1O 4915646 RFKXHGQELLYRRT-GDBMZVCRSA-N 381.403 3.544 30 50 GHEA C#CCOC1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1 1875257577 XMGALJYTFCXDQH-UHFFFAOYSA-N 380.513 3.891 30 50 GHEA C(=C/c1ccccc1)\C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 2186457 ZHCCBUOEUSYRPQ-ZQUUHJABSA-N 391.523 3.963 30 50 GHEA OCCC#Cc1ccc(CN2CCC(CO)(Cc3ccccc3Cl)CC2)cc1 14977223 BQQBISBTJGPAHJ-UHFFFAOYSA-N 397.946 3.891 30 50 GHEA CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2ccc(Br)cc2)o1 1129062 JCAMNNTYVLRBDL-INIZCTEOSA-N 375.222 3.926 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccn1 6742051 BDVXHVUTFUUUOZ-UHFFFAOYSA-N 385.880 3.910 30 50 GHEA CSCC(=O)N1CCC[C@@H]1c1ccc(C(=O)Nc2cccc(C#N)c2)s1 20119749 JCIJYQMNYZGIQQ-OAHLLOKOSA-N 385.514 3.899 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccncc1 623088 FKYKPUOGOUQDHM-UHFFFAOYSA-N 395.488 3.656 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Cl)c1 636945 UYWFBDVWGFDOSH-SFHVURJKSA-N 375.852 3.880 30 50 GHEA O=[N+]([O-])c1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1 16671655 TVAYDYDQSCEIAL-UHFFFAOYSA-N 381.413 3.842 30 50 GHEA CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/O 100177544 HVACVAMWXKGBDA-ZPHPHTNESA-N 385.332 3.667 30 50 GHEA CC1(C)OB(c2cc3sc(B4OC(C)(C)C(C)(C)O4)cc3s2)OC1(C)C 169746160 SIWCRHWJNFQUSJ-UHFFFAOYSA-N 392.160 3.561 30 50 GHEA C[C@H](NC(=O)N1CCC(C(=O)O)CC1)c1ccc(-c2cccc(C#N)c2)cc1 263316451 ZRTHWUOUANTZHF-HNNXBMFYSA-N 377.444 3.792 30 50 GHEA C#CCCC1(CCC(=O)N[C@@H]2CCC[C@H]3CN(Cc4ccccc4)C[C@@H]32)N=N1 2325892385 LKMGZIHYZUPLNZ-PCCBWWKXSA-N 378.520 3.759 30 50 GHEA COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1c1nc2ccccc2s1 849074 YYCLVRWXZGBNJM-QGZVFWFLSA-N 380.425 3.794 30 50 GHEA C=CCSc1nnc2c(n1)O[C@@H](C(=O)c1ccccc1)Nc1ccccc1-2 2878238 WIUGREXUNSHQIV-IBGZPJMESA-N 376.441 3.830 30 50 GHEA CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 3970312 BOMMLDDTLQFWKQ-FQEVSTJZSA-N 377.419 3.827 30 50 GHEA C#CCCC1(CCC(=O)N=c2cc(C)n(CCCOc3ccc(F)cc3)[nH]2)N=N1 2325894939 ZDMKNOCLSIQLML-UHFFFAOYSA-N 397.454 3.516 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)cc1 6819710 OQTSJHSNKBSIBP-QAPCUYQASA-N 377.440 3.708 30 50 GHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1 13161760 PBUPUPXXCKZOTB-FQEVSTJZSA-N 395.455 3.618 30 50 GHEA N#Cc1c(NC(=O)[C@H](c2ccccc2)N2CCOCC2)sc2c1CCCC2 19882326 BVIDDSFMQLHQTR-IBGZPJMESA-N 381.501 3.511 30 50 GHEA CCc1cc(C#N)c(NC(=O)c2ccc(=O)n(-c3cc(C)ccc3OC)c2)s1 156483356 CGISIXXZPSETNE-UHFFFAOYSA-N 393.468 3.902 30 50 GHEA N#C[C@@]1([C@H]2CC(=O)N(c3ccccc3)C2=O)CCCc2cc3c(nc21)CCCC3 170626081 UXOMHVGNHSCZDJ-YADARESESA-N 385.467 3.638 30 50 GHEA CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 252428392 BXROBWWXAGKEMJ-ONHMAROPSA-N 386.451 3.626 30 50 GHEA C=CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(O)cc3)N2C1=S 1229893 IGGRWIKPTSTCDN-QUCCMNQESA-N 389.480 3.503 30 50 GHEA biogenic C=CCc1cc(C(=O)N2CCC[C@H](CNC(=O)c3ccsc3)C2)ccc1OC 952961353 INEGQPAUIXTXJV-MRXNPFEDSA-N 398.528 3.767 30 50 GHEA COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(Cl)c(Cl)c2)cc1OC 5012965 QAMNSTHBKZSCGC-UHFFFAOYSA-N 397.258 3.611 30 50 GHEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc(N(C)C)cc2)C1 1857724111 MHXPWLNVCWOZDG-SFHVURJKSA-N 393.487 3.564 30 50 GHEA C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CCCCC3 2183513 LJQGCKBKXBMZCC-UHFFFAOYSA-N 378.519 3.568 30 50 GHEA CCc1c(N=C(O)[C@H]2Cc3ccccc3O2)nnn1CCc1ccc(OC)cc1 328590056 PXWCNSXCBPGARN-HXUWFJFHSA-N 392.459 3.684 30 50 GHEA Cc1nc(N=C(O)N2C[C@H](C)O[C@@]3(CCO[C@@H]3C)C2)ccc1-c1ccccc1 329768386 DRHYYRPFLSGXBJ-JIGPKXGUSA-N 381.476 3.871 30 50 GHEA N#C[C@](c1cccs1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20387455 PYOZRJVHDDRPOV-HNNXBMFYSA-N 387.814 3.915 30 50 GHEA C=C[C@@](C)(CC)C(=O)N1CCC[C@H](C2(NC(=O)COc3ccccc3)CC2)C1 1775998050 ZBFGWOPMZCUBIC-AVRDEDQJSA-N 384.520 3.555 30 50 GHEA N#Cc1c(NC(=O)c2cccnc2N2CCOCC2)sc2c1CCCCCC2 170642820 XTGNBIRJMMIPKW-UHFFFAOYSA-N 396.516 3.763 30 50 GHEA O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc(Br)cc1 5899734 LMKIXBRVOZAHOO-UHFFFAOYSA-N 381.249 3.851 30 50 GHEA O=S(=O)(/N=C(\c1ccccc1)N1CCc2ccccc2C1)c1ccccc1 17969999 FKJWDKCLBQLOIE-GHVJWSGMSA-N 376.481 3.880 30 50 GHEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OC)c2OC)c1 5408643 QKOYUOOGTMBZSA-UDWIEESQSA-N 384.461 3.906 30 50 GHEA C/C(=N\Nc1cccc(Cl)c1)[C@@]1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-] 5442862 HXARHUDICHAQPE-BAOGCXAUSA-N 376.844 3.920 30 50 GHEA COc1ccc(-c2nc(C#N)c(NC[C@@H]3CCCN4CCCC[C@H]34)o2)cc1OC 1857799470 DXSCBYFTHOQVAG-FUHWJXTLSA-N 396.491 3.907 30 50 GHEA N#CCc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 4757073 SKZZWJYRUWYZDI-UHFFFAOYSA-N 391.452 3.806 30 50 GHEA C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1/C=C/c1ccccc1 100537756 WKNWDKYHKPGDCL-OUKQBFOZSA-N 379.456 3.926 30 50 GHEA CC(C)n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)c1nc(C(C)(C)C)no1 328608404 YWYWWNZHHHIYPM-IPYPFGDCSA-N 375.473 3.940 30 50 GHEA COc1ccc([C@H]2O[C@@]3(C)OC(=N)[C@@]2(C#N)C(C#N)(C#N)[C@@H]3c2ccccc2)cc1 226937354 MSQNXJQXDDDHNZ-URLVKDPJSA-N 398.422 3.818 30 50 GHEA OCC#Cc1csc(CN2CCC[C@H](c3nc(-c4ccccc4)no3)C2)c1 828644664 UPMQWQTYTORJNR-SFHVURJKSA-N 379.485 3.522 30 50 GHEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 1857736389 RQBRQFXRRJNLEY-QGZVFWFLSA-N 389.455 3.979 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1COCc1ccccc1 628781 WKNFHHLMTDALJF-KRWDZBQOSA-N 383.488 3.903 30 50 GHEA CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cccs2)C1=O 4576173 FTOLKLGEIQTTBQ-PTNGSMBKSA-N 399.493 3.918 30 50 GHEA COC(=O)c1ccc(CN2CCC[C@@H](COc3ccc(C#N)cc3OC)C2)cc1 1857712277 HFSCCIUXAGQCHJ-LJQANCHMSA-N 394.471 3.644 30 50 GHEA C=CCN(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O 2885346 CAWPCXDPZZAERD-UHFFFAOYSA-N 398.406 3.910 30 50 GHEA O=C(/C=C/C=C/c1ccccc1)C[C@@]1(O)C(=O)Nc2ccc(Br)cc21 4029593 CQIGURIVHUVBSH-OVYLXHAYSA-N 398.256 3.818 30 50 GHEA biogenic CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1 13108806 ILBKJGZHWSWWQC-JQIJEIRASA-N 387.324 3.849 30 50 GHEA C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)O)cc1 13154895 IVHPZYYOEFYKPQ-KHOFPDMRSA-N 396.468 3.754 30 50 GHEA N#Cc1cc(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)O)CC2)c[nH]1 95525037 XWYBKBKCOSBVNK-UHFFFAOYSA-N 375.428 3.538 30 50 GHEA Cc1sc(=O)n(CCC(=O)N[C@H](C#N)c2ccc(Cl)c(Cl)c2)c1C 115377795 YPWMPLMGXIPUGR-CQSZACIVSA-N 384.288 3.605 30 50 GHEA Cc1nc(N=C(O)N2C[C@H](C)O[C@@]3(CCO[C@H]3C)C2)ccc1-c1ccccc1 329768388 DRHYYRPFLSGXBJ-YHEJKZAPSA-N 381.476 3.871 30 50 GHEA C[C@H]1CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C[C@H](C)O1 934584 YHRSDVQAPUNFPY-RYUDHWBXSA-N 392.253 3.501 30 50 GHEA COc1cc(C(=O)/C=C\c2c(Br)cnn2C)ccc1OC(F)F 6790313 XTXLCTNKTSIHFE-PLNGDYQASA-N 387.180 3.689 30 50 GHEA C#CCn1c(=O)c(CNCc2cc(OC)cc(OC)c2)cc2ccc(Cl)cc21 12020339 HKEGFZCOCIHVED-UHFFFAOYSA-N 396.874 3.595 30 50 GHEA C#CCN(CC=C)C(=O)c1ccc(OC2CCN(C3CCCC3)CC2)c(OC)c1 12193631 UETYEAAPNTTZIR-UHFFFAOYSA-N 396.531 3.742 30 50 GHEA CCC[C@H](C)c1cc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)n[nH]1 471501623 UZKCPUDXOKXSLA-JTQLQIEISA-N 397.298 3.748 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccnc1 5100489 RZPAJWYRORRKPK-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(OC)c1 8995847 VJBQULZMVJQNJA-LJQANCHMSA-N 375.424 3.827 30 50 GHEA Cc1nc(N2CCC[C@@]3(CCc4c(O)nc(C5CC5)nc43)C2)c(C#N)c(C)c1C 1857707827 LMPMLWJNGNHCNR-HSZRJFAPSA-N 389.503 3.736 30 50 GHEA C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 170629593 DQFCDSFMHQJUJW-DIFFPNOSSA-N 378.354 3.958 30 50 GHEA CN1CC[C@@H](Sc2ccccc2NC(=O)/C=C/c2ccccc2C#N)C1=O 253425756 DIPVQJNCVKLJNE-GNISGLHKSA-N 377.469 3.533 30 50 GHEA OC(=Nc1cc(Cl)ccc1OC1CCCC1)c1cn([C@@H]2CCOC2)nn1 330116698 VVNGLZPFTRPRCF-CYBMUJFWSA-N 376.844 3.851 30 50 GHEA COc1ccc(Cl)c(N/C(O)=N/c2c(C)n(-c3ccccc3)c(=O)n2C)c1 2883695 RLNFFDPZAZFRAW-UHFFFAOYSA-N 386.839 3.804 30 50 GHEA C=CCN(c1ccc(C(=O)Nc2cccc(Cl)c2C)cc1)S(C)(=O)=O 2887720 RXBIDXIRLCOXGY-UHFFFAOYSA-N 378.881 3.853 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)cc1 6819717 OQTSJHSNKBSIBP-MAUKXSAKSA-N 377.440 3.708 30 50 GHEA COc1nc2ccc(NS(=O)(=O)c3ccc(C#N)c(Cl)c3)cc2s1 170617709 CLKIZDNQWLYELE-UHFFFAOYSA-N 379.850 3.631 30 50 GHEA Cc1ccccc1CN(C[C@H]1CCCO1)C(=O)c1cccc(C#CC(C)(C)O)c1 952979877 PDUHMTFFTBSNCR-HSZRJFAPSA-N 391.511 3.939 30 50 GHEA COc1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC 8993559 WFLYILUXNWSUHM-UHFFFAOYSA-N 393.468 3.544 30 50 GHEA C#CCCC1(CCC(=O)N2CCC[C@@H](NC(=O)c3cc4ccccc4o3)C2)N=N1 2325892533 QUYVEGAMZYNGRF-QGZVFWFLSA-N 392.459 3.509 30 50 GHEA COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O 2813044 DQCQALLKQNITRO-WJDWOHSUSA-N 383.425 3.554 30 50 GHEA C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 4801851 JZNVTXQWXBEXGN-MHWRWJLKSA-N 385.803 3.569 30 50 GHEA C#C[C@](C)(CC)NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3OC)nc12 4686696 MZZQDKNVJRSIRH-OAQYLSRUSA-N 398.413 3.874 30 50 GHEA COc1ccc(Br)cc1[C@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 4912430 ZQVDRYHXBKXFAR-GFCCVEGCSA-N 378.266 3.704 30 50 GHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 19808870 JQUCROMRFPUCPX-FQEVSTJZSA-N 396.462 3.746 30 50 GHEA CN(Cc1ccccc1)c1nc2ccccn2c(=O)c1/C=N/Nc1ccccc1 5509928 IBTSAAGXQFVYSU-LFVJCYFKSA-N 383.455 3.777 30 50 GHEA COc1cc(OC)c(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)c(OC)c1 5648566 WALDOHHTONGXFS-RGVLZGJSSA-N 384.461 3.824 30 50 GHEA CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC 19314804 ROULZCFEZUNMTG-IBGZPJMESA-N 385.460 3.625 30 50 GHEA CC1(C)CC(NCCc2ccccc2)=CC(=O)[C@@H]1C(=O)NCCc1ccccc1 641785 FBETWEQAMXPHTR-HSZRJFAPSA-N 390.527 3.677 30 50 GHEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)cc2OC)c1 5408639 CFUCWAPTEUCIKW-UDWIEESQSA-N 384.461 3.906 30 50 GHEA C=C(C)CNC(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 12440596 KSUAMNLZGWDCLW-GOSISDBHSA-N 376.504 3.541 30 50 GHEA C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC 15010856 BZSPDOJAGWEDDU-UYRXBGFRSA-N 379.437 3.944 30 50 GHEA CCCOc1cc(NC(C)(C)C)c([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003417 UTKATCQDLBBOAI-UHFFFAOYSA-N 378.278 3.893 30 50 GHEA CN1CC[C@H](Sc2ccccc2NC(=O)/C=C/c2ccccc2C#N)C1=O 253425759 DIPVQJNCVKLJNE-VYENPZKTSA-N 377.469 3.533 30 50 GHEA N#CC[C@H]1CCN(C(=O)c2cc(C(F)(F)F)nn2C2CC2)CCC1(F)F 1875310797 CSRSWLLVCZBQNX-JTQLQIEISA-N 376.329 3.638 30 50 GHEA C#CCCC1(CCNC(=O)c2cnc3ccc(OC)cc3c2C(F)(F)F)N=N1 1875381662 CJTDBVIGBINLBY-UHFFFAOYSA-N 390.365 3.958 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2c(c1)OCO2 8995689 JOOMRLYLEWGWID-LJQANCHMSA-N 389.407 3.547 30 50 GHEA COc1ccc(NC(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(C)c1 169955944 NKGHZLWEDRHUDJ-UHFFFAOYSA-N 382.269 3.947 30 50 GHEA CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 36145028 AWVHKFATHIPDQQ-UHFFFAOYSA-N 399.399 3.827 30 50 GHEA COc1ccc(CCN/C(=N\c2ccccc2)S[C@@H]2CC(O)=NC2=O)cc1 5029459 FXTFNCIKBFEENC-QGZVFWFLSA-N 383.473 3.504 30 50 GHEA C#CC[C@H](C(=O)O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1857780647 AKWCDOOBQGCSRS-INIZCTEOSA-N 375.424 3.591 30 50 GHEA C=CCNC(=O)c1ccc(N2CCC[C@@H](c3nc4c(s3)CCCC4)C2)nc1 152273416 ZMZSHGQTUFRUBC-MRXNPFEDSA-N 382.533 3.717 30 50 GHEA CSc1ccc(CNC(=O)N[C@H](c2nccs2)C(F)(F)F)cc1C#N 888253763 QJVPCOBMTSLOBO-GFCCVEGCSA-N 386.424 3.839 30 50 GHEA Cc1c(C(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)[nH]c2c1C(=O)CCC2 1776002945 ODLUZTHCWNJJHY-FPTDNZKUSA-N 398.312 3.541 30 50 GHEA C=CCOC(=O)/C(=C\c1ccco1)NC(=O)c1cccc(Br)c1 4656266 MEHSNQJBCLYKQA-RVDMUPIBSA-N 376.206 3.542 30 50 GHEA COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1 2292188 VGONMECBFMCKBS-UHFFFAOYSA-N 383.498 3.950 30 50 GHEA in-vitro N#Cc1c(NC(=O)COCc2cc(-c3cccs3)on2)sc2c1CCC2 6876544 JEQRFDLHRAQWAP-UHFFFAOYSA-N 385.470 3.980 30 50 GHEA Cc1nc(-c2cccc(N=C(O)N3CCCN4c5ccccc5C[C@@H]4C3)c2)no1 329470593 YIGVCGRSBRHMTE-LJQANCHMSA-N 389.459 3.728 30 50 GHEA Cc1ccccc1OC1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1 217821320 QLZIPWBWIJOVIT-UHFFFAOYSA-N 377.484 3.801 30 50 GHEA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 19790749 BNQSZAHVDHDSBP-FQEVSTJZSA-N 385.460 3.623 30 50 GHEA CCCCOc1ccccc1NC(=O)C[C@@H]1S/C(=N/CC)N(CC)C1=O 100867808 PSVBSSSHGQBESQ-QBNCKDSPSA-N 377.510 3.534 30 50 GHEA Cc1cn2c(n1)[C@H](C/N=C(/O)N(C)[C@@H]1CCCN(Cc3ccccc3)C1)CCC2 328657448 PAIWVOBIGOUJLO-LEWJYISDSA-N 395.551 3.579 30 50 GHEA CN(C)CCOc1ccccc1-c1cccc(C(=O)N2CCC(C#N)CC2)c1 426642912 OOSUHEFQCMYSEL-UHFFFAOYSA-N 377.488 3.670 30 50 GHEA C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2ccccc2c1=O 3531732 GHPWAJFMTYPMLP-UHFFFAOYSA-N 376.441 3.925 30 50 GHEA O=C(/C=C/N1CCN(Cc2ccc(F)cc2)CC1)c1ccc(OC(F)F)cc1 20028570 IUCYETKDKSQERH-MDZDMXLPSA-N 390.405 3.941 30 50 GHEA CN(C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1cc(C#N)cn1C 95511334 YWLMXSYMZDGVEQ-GOSISDBHSA-N 398.938 3.577 30 50 GHEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc2c1OCO2 217937218 BWEGTIUVWIDOIZ-ZDUSSCGKSA-N 394.379 3.734 30 50 GHEA biogenic COc1ccc(F)c(CN2CCC[C@@]3(CCN(c4cc(C#N)ccn4)C3)C2)c1 426615057 GFZHAPSRBNWDRP-JOCHJYFZSA-N 380.467 3.593 30 50 GHEA Cc1cc(C)nc(NN=C(O)[C@@]23CCCC[C@H]2CN(C(=O)OC(C)(C)C)C3)n1 328591439 VOKSVOILCSFZBX-MGPUTAFESA-N 389.500 3.804 30 50 GHEA C[C@H](C(O)=Nc1ccc2c(c1)OCCCO2)N1CC2(CCC2)[C@@H]1[C@@H]1CCCO1 329776483 JYKCXXBUROQEDX-BPAFIMBUSA-N 386.492 3.858 30 50 GHEA COc1ccc(NC(=O)NC[C@H]2CCCN(Cc3ccccc3)C2)cc1C#N 96131339 VPSYPRCOWADKSX-GOSISDBHSA-N 378.476 3.601 30 50 GHEA C#CCOc1cc(C(=O)NCCCc2nc3ccc(Cl)cc3[nH]2)ccc1OC 670449268 SOJBIGKZOXQCFP-UHFFFAOYSA-N 397.862 3.600 30 50 GHEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)ccn3)nc21 856937 AVMVMDOQEQFVRB-UHFFFAOYSA-N 390.472 3.600 30 50 GHEA C#CCOc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OCC 15011095 DZBXWNLYSLXDTG-BOPFTXTBSA-N 375.515 3.955 30 50 GHEA N#Cc1ccccc1/C(Cl)=C(/NC(=O)c1ccccc1)C(=O)N1CCCCC1 253496158 NGVZUTVHMQIWGL-VXPUYCOJSA-N 393.874 3.908 30 50 GHEA CCc1noc(CNC(=O)c2cccc(-c3nc4ccccc4c(C)c3C#N)c2)n1 2356154784 JRJZKGLGYWDPMV-UHFFFAOYSA-N 397.438 3.957 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccco1 2387666 VQFLWKUEEWABTB-UHFFFAOYSA-N 383.477 3.521 30 50 GHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(F)cc1)c1ccccc1 18164159 JPTOJUQUOPDZRR-IEBWSBKVSA-N 381.403 3.583 30 50 GHEA Cn1cc(C[C@@H](CO)C/N=C(/O)C2(c3ccc(Cl)c(Cl)c3)CCC2)cn1 328589998 UBOHWFKTDJZRJP-CQSZACIVSA-N 396.318 3.956 30 50 GHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)cc1OC 4915326 SQWCXXINEAFUAB-GDBMZVCRSA-N 395.430 3.847 30 50 GHEA CCOc1cccc(/C=N/NS(=O)(=O)c2ccc([C@H](C)CC)cc2)c1O 17076984 OYHNXAROIBWTQM-GNUZOCDUSA-N 376.478 3.617 30 50 GHEA CCOc1ccc2ccccc2c1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 252428394 BXROBWWXAGKEMJ-VOSWBJGJSA-N 386.451 3.626 30 50 GHEA CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1 14693146 DOUKEKLEUAGITQ-SGAXEVNMSA-N 389.879 3.873 30 50 GHEA biogenic,in-vitro C=CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 2100895 BVUHMOPKBCMNDO-UHFFFAOYSA-N 382.368 3.702 30 50 GHEA biogenic C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(Cn2c(C)nc3ccccc32)[nH]n1 247938219 FPCKMQGPQOIIKH-YJBOKZPZSA-N 375.476 3.851 30 50 GHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)c1 4916370 NUUVYWIQEFFOFO-QAPCUYQASA-N 377.440 3.708 30 50 GHEA CC[C@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1 5447093 NBQRUPGHPHWDKT-OMBDHMDGSA-N 379.420 3.872 30 50 GHEA C=C(C)CN(C)Cc1ccc(OC[C@@H](O)CN(C)C2CCCCC2)c(OC)c1 12591875 ISFJEZTVFRHGCT-NRFANRHFSA-N 390.568 3.707 30 50 GHEA C=CCOc1ccc(CNc2ccc3c(c2)CCC(=O)N3COC)cc1OC 170606939 YCNVRGLGWBIZCT-UHFFFAOYSA-N 382.460 3.755 30 50 GHEA CC(C)(C)OC(=O)N1CC(C#N)(OC(=O)c2ccc(-c3ccccc3F)o2)C1 170609381 KNLKPBDEJFKDHV-UHFFFAOYSA-N 386.379 3.756 30 50 GHEA N#Cc1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCC2 869799 IOQBHNHQZXYJEN-UHFFFAOYSA-N 394.422 3.841 30 50 GHEA C=CCN(Cc1ccc(F)cc1)C(=O)CCCc1nc(-c2ccncc2)no1 55415046 DQRJZZLSNPXSGH-UHFFFAOYSA-N 380.423 3.808 30 50 GHEA CN(Cc1ccc(C#CCCO)cc1)[C@H]1CCCN(CCc2ccccc2)C1 20212486 VLXANGHJFIZMRZ-VWLOTQADSA-N 376.544 3.559 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccccc1Cl 6764547 HMINUKGDQBGGBD-UHFFFAOYSA-N 383.835 3.984 30 50 GHEA C=CCN(CC=C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C 14966547 QOJRJSXJUIPJAJ-UHFFFAOYSA-N 399.498 3.941 30 50 GHEA C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(C)c(C)c3)c2c1=O 1135597 UFCRROKXPLWLOC-UHFFFAOYSA-N 385.514 3.505 30 50 GHEA C#CCCC1(CCC(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)nc2)N=N1 2325900869 MJKHYWIWXWFQHI-UHFFFAOYSA-N 378.388 3.866 30 50 GHEA Cc1ccc(S(=O)(=O)NN=C2c3ccccc3CCc3ccccc32)cc1 3212653 QRVDAVHHUNOGBT-UHFFFAOYSA-N 376.481 3.825 30 50 GHEA biogenic COc1cc(/C=N/n2c(-c3ccccc3C)nc3ccccc3c2=O)ccc1O 1221226 FNBGGWGGESBFKS-ZVHZXABRSA-N 385.423 3.968 30 50 GHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 5596042 ZNAPYVNPKFEOAF-KRWDZBQOSA-N 393.349 3.538 30 50 GHEA C=CCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21 19757436 DRLOMTNFDAJXLP-UHFFFAOYSA-N 376.279 3.815 30 50 GHEA CN1CCc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1 19852657 CCVQJOYTLOBDDL-UHFFFAOYSA-N 394.544 3.969 30 50 GHEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cccc3c2COC3)C1 2100478110 RZJBSRNMIZRQGD-QGZVFWFLSA-N 392.455 3.528 30 50 GHEA COc1cc(-c2nnc(S)n2/N=C/c2ccc(C)s2)cc(OC)c1OC 5602422 IMSFNIBSSBFBHK-GIJQJNRQSA-N 390.490 3.512 30 50 GHEA CC1(C)C[C@@H](c2cc(-c3ccc(N4CCOCC4)cc3)nc(N)c2C#N)CCO1 71771033 CCKMRUKFYYNPFF-KRWDZBQOSA-N 392.503 3.712 30 50 GHEA CC(C)(C)OC(=O)N1CC(Sc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 170008820 IPBOCFAHEIXPIX-UHFFFAOYSA-N 391.342 3.697 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2)nc2sc(CC)cc2c1=O 909625 FSKFYAHIEGCGTL-UHFFFAOYSA-N 385.514 3.937 30 50 GHEA C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)SC1=S 1158331 ZMOMGSDCHRJMNT-YRNVUSSQSA-N 386.292 3.551 30 50 GHEA CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(N)=S)cc1 2531755 AGQHVDQJHQIVRP-YDZHTSKRSA-N 393.468 3.625 30 50 GHEA N#Cc1c(NC(=O)CCCn2cc([N+](=O)[O-])cn2)sc2c1CCCCCC2 4784826 VIJBSTHAHKQWAS-UHFFFAOYSA-N 387.465 3.802 30 50 GHEA CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl 8398299 ZRFRQUFYEAXWKT-XFXZXTDPSA-N 384.933 3.628 30 50 GHEA Cc1csc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCC3)n1 9245156 OQPKODFAFXMGNC-UHFFFAOYSA-N 398.435 3.957 30 50 GHEA N#Cc1ccc2c(n1)CCCN2C(=O)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F 892406480 ZYKWWTSCHNSJCD-HUUCEWRRSA-N 387.361 3.935 30 50 GHEA C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1cccnc1 7171993 IISRZFPAHKIHEX-AWEZNQCLSA-N 395.488 3.654 30 50 GHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1ccc(C)cc1)C2 14733409 CVXJJSBFCHJFFY-FQEVSTJZSA-N 392.547 3.651 30 50 GHEA Cc1cn2c(n1)[C@H](C/N=C(/O)N(C)[C@H]1CCCN(Cc3ccccc3)C1)CCC2 328657449 PAIWVOBIGOUJLO-SFTDATJTSA-N 395.551 3.579 30 50 GHEA COc1cc(C#N)cc(I)c1OC(=O)c1cccc(C)c1 4825395 BCXAOYLVFXNVGH-UHFFFAOYSA-N 393.180 3.699 30 50 GHEA CCOC(=O)c1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 5953279 FGWTVHLQIYGOMU-GIJQJNRQSA-N 393.193 3.990 30 50 GHEA C#CCCC1(CCC(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)N=N1 2325891917 GMRAXXGBXBKWIJ-INIZCTEOSA-N 395.532 3.857 30 50 GHEA COc1ccc(/N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 1302765 IJQYFYFTVIQJCQ-OAHLLOKOSA-N 389.864 3.597 30 50 GHEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCc1ccccc1 4600194 VYRXHGMRFYWXRX-FQEVSTJZSA-N 378.428 3.623 30 50 GHEA CC(C)[C@@H]1CN(Cc2cccc(C#N)c2)CCC(=O)N1Cc1ccc(F)cc1 71746688 HMTSCIRPEXJUTI-QFIPXVFZSA-N 379.479 3.956 30 50 GHEA CCCN1CCN(Cc2nnc(-c3ccc(C#N)cc3)o2)c2cc(F)ccc21 170616714 MQCCJTDKKGNJNV-UHFFFAOYSA-N 377.423 3.984 30 50 GHEA C#CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 4845877 HCKAIRNRCQDQQH-ZHZULCJRSA-N 397.434 3.503 30 50 GHEA C=CCc1ccccc1OCCn1c(CN2CCOCC2)nc2ccccc21 20683170 QSVZYYVKOCTTEY-UHFFFAOYSA-N 377.488 3.676 30 50 GHEA CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 141309028 NCCZHVZRRIMXQV-KMQSCTNJSA-N 397.858 3.603 30 50 GHEA O=S(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F 167033654 JKZNEZDSFGHHNO-UHFFFAOYSA-N 382.122 3.585 30 50 GHEA CCOc1ccc(C=Nn2c(S)nnc2-c2ccc(OC)cc2)cc1OC 239038828 DZQDYRQZKWTMIO-UHFFFAOYSA-N 384.461 3.532 30 50 GHEA C=C(Cl)CNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O 270933758 LGFFONSZPDWVTE-VZUCSPMQSA-N 393.867 3.517 30 50 GHEA N#Cc1cc(CS(=O)(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)cs1 916139623 QYQDVIOKOKLFQJ-QGZVFWFLSA-N 386.502 3.553 30 50 GHEA C#CCCC1(CCC(=O)Nc2cccc(OCC(=O)Nc3ccccc3)c2)N=N1 2325892730 ZHPFCZXXUZMKBQ-UHFFFAOYSA-N 390.443 3.998 30 50 GHEA C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2sc(C)cc2c1=O 784845 WDLUYXLEGKJLAR-UHFFFAOYSA-N 397.525 3.634 30 50 GHEA Cc1ccc(N2CCC[C@@]3(CCCN3C(=O)c3ccc(C#N)cc3F)C2=O)cc1 2356137665 UPUTXSAFWRJLME-HSZRJFAPSA-N 391.446 3.808 30 50 GHEA O=C(O/N=C(\NCc1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1 4991537 MTOMIZIGBXSLFZ-UHFFFAOYSA-N 375.384 3.903 30 50 GHEA N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)Cc1ccccc1F 227155067 KZEULTOWZAESHF-UHFFFAOYSA-N 376.796 3.980 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C 13138373 CMMOEVIGAOHBPR-DACUGSJHSA-N 394.928 3.987 30 50 GHEA CC(C)Oc1cccc([C@H]2NN[C@@H](S)N2/N=C/c2c[nH]c3ccccc23)c1 19171151 YRGSNLVBEKDFTA-CFCUBEPFSA-N 381.505 3.611 30 50 GHEA Cc1c(Cc2ccccc2)c(N2CCNCC2)n2c(nc3ccccc32)c1C#N 5297416 KFUXDPTVDFRJJC-UHFFFAOYSA-N 381.483 3.668 30 50 GHEA COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1 5645148 YXPNKGAUKZYHSX-OAQYLSRUSA-N 389.455 3.697 30 50 GHEA O=C(O)COc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S 6059535 IPPMMIALTHGCBF-DJKKODMXSA-N 388.836 3.607 30 50 GHEA Cn1cc(/C(O)=N/Cc2ccc3c(c2)nc(C2CC2)n3C)c(-c2ccoc2)n1 328591546 AENXZXKJIZSGRA-UHFFFAOYSA-N 375.432 3.949 30 50 GHEA CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(c2ncc(F)cn2)C1 328608544 ZMJWASVINRUHRO-HNNXBMFYSA-N 394.454 3.510 30 50 GHEA C=CCN1C[C@H](C)N(C(=O)c2cccc(-c3ccc4[nH]nc(N)c4c3)c2)C[C@@H]1C 1565528465 MRTSKTNXUTZTFE-HOTGVXAUSA-N 389.503 3.533 30 50 GHEA CN(C)CCC1(C)CN(C(=O)c2cccc(COc3cccc(C#N)c3)c2)C1 2325802389 FCXLQIUXOVBSKV-UHFFFAOYSA-N 377.488 3.551 30 50 GHEA C#CCCC1(CCC(=O)N(Cc2ccc(O)cc2)C[C@H]2CCCN2CC)N=N1 2325892238 FVLUYAADLRACPF-LJQANCHMSA-N 382.508 3.561 30 50 GHEA CN(C)Cc1cccc(CNC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1 426646973 FLUYOAFBKVXEBW-UHFFFAOYSA-N 376.504 3.515 30 50 GHEA N#Cc1ccnc(N2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)c1 95509246 RMBJBMXNTWMWDF-GOSISDBHSA-N 399.454 3.996 30 50 GHEA C#CCCC1(CCC(=O)N2CCC[C@H]2[C@@H]2CCCN2Cc2ccccc2)N=N1 2325892559 RPRPMSDZIDAEHP-SFTDATJTSA-N 378.520 3.998 30 50 GHEA COc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)c1 55089075 RVZVJOBVWVHGMI-GOSISDBHSA-N 397.540 3.974 30 50 GHEA Cc1c(C2CCCC2)nc(N)c(C#N)c1-c1cnc(NC[C@H]2CCCO2)nc1 71750662 FBBWARQTPBMVEV-MRXNPFEDSA-N 378.480 3.549 30 50 GHEA CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 3970320 AVQHHSWLXZSKBY-FQEVSTJZSA-N 377.419 3.827 30 50 GHEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 4914031 KTZYEMSZQAOTPZ-WFASDCNBSA-N 383.469 3.770 30 50 GHEA N#Cc1ccc(OC2CCN(C(=O)NC[C@H]3CCCC3(F)F)CC2)c(F)c1 455381308 BBDKCNTUZUTBBM-CQSZACIVSA-N 381.398 3.686 30 50 GHEA Cc1cc(-c2nn(C)c(Cl)c2-c2c(C#N)c(N)nc3c2[C@@H]2CC[C@H]3C2)no1 71775593 CBGGTANKLTUQMQ-ZJUUUORDSA-N 380.839 3.918 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1F 2844206 SHPJEAWNLKKNJO-RNODOKPDSA-N 381.403 3.953 30 50 GHEA O=C(/C=C/c1ccccc1Br)c1ccc(N2C(=O)C=CC2=O)cc1 74941623 RCGUGTACPVVCHU-JXMROGBWSA-N 382.213 3.775 30 50 GHEA CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 100431375 AJWMGZLTAAAEMT-FQEVSTJZSA-N 393.439 3.713 30 50 GHEA COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@H]21 253498710 GWEKWJOSBYDYDP-RUXGNDLTSA-N 398.499 3.913 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccccn1 2522388 WKBIXTXTVOMWIS-UHFFFAOYSA-N 387.415 3.535 30 50 GHEA CCc1c(C(=O)Nc2cccc(C#N)c2)nnn1-c1ccc(OC(F)F)cc1 252496820 PSJXOSMABZQWKF-UHFFFAOYSA-N 383.358 3.555 30 50 GHEA N#Cc1ccc(NC2CCN(C(=O)c3csc(-c4ccsc4)n3)CC2)nc1 170597676 UDYGPAMYSLZLFF-UHFFFAOYSA-N 395.513 3.855 30 50 GHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC 100434615 IITJUZWHNJCPRI-IBGZPJMESA-N 385.460 3.625 30 50 GHEA COc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(C(C)C)cc3)NC2=O)cc1 18202463 QWBLCENJPXVBGL-MEGCXXLRSA-N 381.501 3.983 30 50 GHEA CN(c1oc(-c2ccc(Cl)cc2)nc1C#N)S(=O)(=O)c1ccc(F)cc1 1857798679 WJLJIBDOTSMICD-UHFFFAOYSA-N 391.811 3.831 30 50 GHEA C[C@H](CCC#N)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 409444215 HOBMWYOQKTYRBO-YHEMGIGTSA-N 389.580 3.888 30 50 GHEA biogenic Cc1cccc2nc([C@@H]3CCCN3C(=O)c3cccc(C#CC(C)(C)O)c3)[nH]c12 952970355 ICJUUBJJNIWNMF-FQEVSTJZSA-N 387.483 3.971 30 50 GHEA C=C[C@](C)(CC)C(=O)N1CCC[C@H](C2(NC(=O)COc3ccccc3)CC2)C1 1775998052 ZBFGWOPMZCUBIC-PGRDOPGGSA-N 384.520 3.555 30 50 GHEA CCCCCCCCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 3011443 IRURTTSXIZGIHY-UHFFFAOYSA-N 397.523 3.786 30 50 GHEA C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(F)cc1 4736236 UBJQFBUUTKHYPC-LLVKDONJSA-N 389.481 3.846 30 50 GHEA C=CCOc1cccc(C(=O)N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)c1 12307885 JSANVVNCBULUEX-LJQANCHMSA-N 394.471 3.739 30 50 GHEA C=C(C)[C@@H]1CC=C(CN2CCC(CCC(=O)N3CCN(CC)CC3)CC2)CC1 15065623 OJCSNQJMJQYXBI-HSZRJFAPSA-N 387.612 3.945 30 50 GHEA Cc1cc(-c2nn(C)c(Cl)c2-c2cc(-c3ccc[nH]3)nc(N)c2C#N)no1 71751591 XCLYJIJRZCJCKG-UHFFFAOYSA-N 379.811 3.548 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 847240 WTQXEOYEEDSBTM-KRWDZBQOSA-N 391.851 3.585 30 50 GHEA CCc1c(C)sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c1C#N 2431306 QWBGJPMBALGIKT-UHFFFAOYSA-N 395.872 3.976 30 50 GHEA CC(=O)N(C1=C(N2CCCC2)C(=O)c2ccccc2C1=O)c1cccc(F)c1 4819888 VHMXEQKEPHQYCN-UHFFFAOYSA-N 378.403 3.565 30 50 GHEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 71663024 HAJIMAAFMCTARS-AWEZNQCLSA-N 385.414 3.731 30 50 GHEA C=CCC1(OC)CCN(C(=O)Nc2cccc(C(=O)N3CCCC3)c2C)CC1 95519565 WYPJHYSBGDAYJI-UHFFFAOYSA-N 385.508 3.820 30 50 GHEA Cc1cc(C)c(C#N)c(N2CCC(CNC(=O)CCCc3cccs3)CC2)n1 952969084 HSWWEMAKVFUWHH-UHFFFAOYSA-N 396.560 3.987 30 50 GHEA C=CCCO[C@H](C)C(=O)Nc1ccc(N2CCN(C(C)C)CC2)cc1OCC 170606061 PSNWBZFCTAYDLJ-GOSISDBHSA-N 389.540 3.535 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccco1 2265746 AVXCBSFNDMUVKF-UHFFFAOYSA-N 376.388 3.733 30 50 GHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1 4065971 NUMVQQDOQISCKI-NRFANRHFSA-N 383.488 3.797 30 50 GHEA CCN1CCN([C@@H](C)CNc2oc(-c3cccc4ccccc34)nc2C#N)CC1 170623788 FAXQOGZFTDGONX-KRWDZBQOSA-N 389.503 3.804 30 50 GHEA C#C[C@@](C)(CC)NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12 4686694 HCDMYPYTVPEQEP-NRFANRHFSA-N 398.413 3.874 30 50 GHEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCC[C@H]3C)nc2c1=O 72409029 ZIPKDUXMDQCJLS-CQSZACIVSA-N 396.878 3.627 30 50 GHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1C[C@@H]31 245309131 BNGCXIRZEOVYLM-USVNVPNISA-N 392.842 3.987 30 50 GHEA C[C@@H](Oc1ccc(Br)cc1)C(=O)O/N=C(\N)c1ccc(Cl)cc1 5059949 PQIPTIUZYLTGQH-SNVBAGLBSA-N 397.656 3.734 30 50 GHEA OCC#Cc1csc(CN2CC[C@@]3(CCCN(Cc4ccc(F)cc4)C3)C2)c1 12706086 JRACYCPBEDKEQM-HSZRJFAPSA-N 398.547 3.719 30 50 GHEA C=C(C)CN(CC)Cc1ccc(C(=O)NCc2cc3ccccc3s2)c(=O)[nH]1 14989369 RTZMDNWBGRTYBJ-UHFFFAOYSA-N 395.528 3.918 30 50 GHEA COc1ccc2nc(/N=C(N)/N=C(/S)Nc3c(C)cccc3C)nc(C)c2c1 18130802 ZHIFCMZXAZBPFC-UHFFFAOYSA-N 394.504 3.908 30 50 GHEA CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(C)cc2)C(C)=C1C(C)=O 2872390 LYHMXUGHUFYTPP-IBGZPJMESA-N 396.409 3.812 30 50 GHEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccccc1 5101275 ZSIPSJISGKZMDL-LSPPGFKNSA-N 394.500 3.644 30 50 GHEA C[C@H](c1ccon1)N(C)Cc1ccc(/C(O)=N/c2nnc3ccccn23)cc1 65381305 QZRGMPMUSPAXFB-CQSZACIVSA-N 376.420 3.547 30 50 GHEA Cn1cc(C#N)cc1C(=O)N(CCc1ccc(Cl)cc1)Cc1ccncc1 215953637 ZWYNMRRZOXOKIQ-UHFFFAOYSA-N 378.863 3.830 30 50 GHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 883217 CXJRVAFVHSKABE-QVKFZJNVSA-N 399.487 3.914 30 50 GHEA N#Cc1nccc(N2CCC[C@H]2c2nc(-c3cccc(Br)c3)no2)n1 2325850833 IZHYBALAURSTJI-ZDUSSCGKSA-N 397.236 3.502 30 50 GHEA CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 1009979 BOMMLDDTLQFWKQ-HXUWFJFHSA-N 377.419 3.827 30 50 GHEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O 4992076 VZDXSDBCXCYQDK-PTNGSMBKSA-N 377.352 3.982 30 50 GHEA biogenic O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccccc1 6622671 KPWZCQQITRBHAG-HXUWFJFHSA-N 388.398 3.999 30 50 GHEA O=C1C[C@H](/C(O)=N/[C@@H]2CCCc3cn(C4CCCC4)nc32)CN1CC(F)(F)F 329535482 ZJQFYOHHICYFQM-DZGCQCFKSA-N 398.429 3.743 30 50 GHEA C=CCO[C@@H](C)CNC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1 1875256883 BCDPVLLHIVVINV-HNNXBMFYSA-N 375.900 3.525 30 50 GHEA C=CCCC(=O)NC[C@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1 12038248 AOSBPRJVFYFRFR-CQSZACIVSA-N 389.908 3.905 30 50 GHEA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2)c2ccccc12 101021524 VCELNCUAXSXQGI-CZGJQJEUSA-N 395.462 3.831 30 50 GHEA CC1(C)OB([C@H]2CCN(C(=O)Cc3cccc(OC(F)F)c3)C2)OC1(C)C 1776007544 KNLARTXRHLEMKH-AWEZNQCLSA-N 381.228 3.525 30 50 GHEA O=C(Nc1ccccc1Cl)[C@@H]1CC(O)=N/C(=N/c2nc3ccccc3s2)N1 2501404 OOKCICKBDCFVHD-ZDUSSCGKSA-N 399.863 3.894 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cccnc1 2911409 REVLUXUPUGGNHX-UHFFFAOYSA-N 379.489 3.874 30 50 GHEA Cc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 4987447 CUKBETUWDQDPJQ-IAGOWNOFSA-N 375.424 3.728 30 50 GHEA C=C(C)CN(C)Cc1ccc(OC[C@H](O)CN(C)C2CCCCC2)c(OC)c1 12591881 ISFJEZTVFRHGCT-OAQYLSRUSA-N 390.568 3.707 30 50 GHEA COc1ccc(Cl)cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1 101021111 NMASMIUOVVSCAX-WHEZMYEVSA-N 396.830 3.750 30 50 GHEA Cc1c(Cl)cc(F)c(NC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)c1F 455041019 LDHIARDVNTZCET-LBPRGKRZSA-N 392.793 3.879 30 50 GHEA CCC1(N2CCOCC2)CCN(C(=O)Nc2ccc(CC#N)cc2Cl)CC1 888100517 WAFJKJQNKZDHDJ-UHFFFAOYSA-N 390.915 3.515 30 50 GHEA CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc(O)c1 8569394 KOUADNLKSFBVHX-OAHLLOKOSA-N 397.500 3.788 30 50 GHEA N#Cc1ccc(Cn2cnc(NC(=O)c3ccc(F)cc3C(F)(F)F)n2)cc1 150689490 LTYUBJAMUGTXAH-UHFFFAOYSA-N 389.312 3.608 30 50 GHEA C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 1215141 NJEUVSJRFLKFJZ-DEDYPNTBSA-N 397.434 3.558 30 50 GHEA COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCc1ccccc1C#N 15723438 IEDOJNCYQKUGRN-RQZCQDPDSA-N 382.466 3.635 30 50 GHEA C#CCN(Cc1ccc(C)cc1)C(=O)[C@@H](C(C)C)n1cc(Br)cn1 2325737530 DEYFOPJJJRECQD-GOSISDBHSA-N 388.309 3.813 30 50 GHEA COc1cc(C=O)cc(I)c1OCc1ccccc1C#N 1171866 DMJJCLIVKJIYFB-UHFFFAOYSA-N 393.180 3.563 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(C)s1 4725962 NFVIFHQKHQBINW-INIZCTEOSA-N 396.306 3.960 30 50 GHEA C=C(C)CN(CC)Cc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 14995581 RJKORZYNKZZOPA-UHFFFAOYSA-N 397.563 3.575 30 50 GHEA O=C(/C=C/c1cc(Br)ccc1OC(F)F)c1cn2cccnc2n1 328589725 HQNHXMYTJJHIAS-DUXPYHPUSA-N 394.175 3.989 30 50 GHEA N#Cc1ccccc1-c1ccccc1C(=O)N1CCC[C@@H](c2n[nH]cc2C(=N)O)C1 328606930 UAOWZGKAGUOKIA-MRXNPFEDSA-N 399.454 3.852 30 50 GHEA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1ccccc1OCC#N)C2 2325790758 IDTBLOUWVCXUOU-MUJYYYPQSA-N 386.448 3.676 30 50 GHEA O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccccc1F)c1cccs1 8996274 YYDPPCFHBJUJMY-CYBMUJFWSA-N 387.417 3.522 30 50 GHEA C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Cl 12343915 ASYJTUIXSJBTML-PTNGSMBKSA-N 398.871 3.736 30 50 GHEA COc1cc2nc(Cl)[nH]c(=N[C@@H](C)Cc3ccc(C#N)cc3)c2cc1OC 2325824962 XHBPQKLOBIPVMW-LBPRGKRZSA-N 382.851 3.637 30 50 GHEA C#CCCC1(CCC(=O)N2CC[C@H](c3ccc(C)cc3C)C[C@H]2C(=O)O)N=N1 2325900862 MFIWSHHCKUADPZ-HKUYNNGSSA-N 381.476 3.818 30 50 GHEA Cc1ccnc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1 100693272 SMUWYDRISHVMJT-UHFFFAOYSA-N 382.471 3.698 30 50 GHEA C=CCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccc3)c2)CC1 20454526 GZGZVBJIKHWZES-UHFFFAOYSA-N 378.472 3.563 30 50 GHEA COc1ccc(N=C(C)O)cc1NS(=O)(=O)CCC1Cc2ccccc2C1 328596266 ZOADHRKXBAWMQN-UHFFFAOYSA-N 388.489 3.850 30 50 GHEA COc1ccccc1[C@H](CNC(=O)C(C)(C)C(F)F)Nc1ccc(C#N)nc1 1875334662 YAMMVRUUPQAARZ-INIZCTEOSA-N 388.418 3.523 30 50 GHEA Cc1ccc(-c2n[nH]cc2/C=N/NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 17078136 QPNZZYLEEPBRSC-WSDLNYQXSA-N 382.489 3.623 30 50 GHEA O=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1cccnc1)n1ncnc1N2 18219450 YUDHMRPYNIRIDX-AUUYWEPGSA-N 377.835 3.742 30 50 GHEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OC)c1OC 55244632 LCNZOLFCXCSZFT-UHFFFAOYSA-N 379.416 3.582 30 50 GHEA C=CCn1cnc2c(Cl)cc(-c3ccc(CN4CCN(C)CC4)cn3)cc21 97492565 DFKLJXIKTYUHAQ-UHFFFAOYSA-N 381.911 3.685 30 50 GHEA CC(Cl)=NOC(NC(=O)Nc1ccccn1)(C(F)(F)F)C(F)(F)F 245327781 RCDSCQOYKUDLRE-UHFFFAOYSA-N 378.660 3.613 30 50 GHEA C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C1=O 1144527 IMOZQZSFKGIXMI-LDADJPATSA-N 394.452 3.550 30 50 GHEA C=C[C@@](C)(CCOC)C(=O)NCC[C@H](C)NC(=O)c1ccc2[nH]c(C)c(C)c2c1 2325879496 XGUMTFHHHBTEBF-WNSKOXEYSA-N 399.535 3.638 30 50 GHEA COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(N)=O)c1C#N 752117 OIAAKSNQUQKMRP-UHFFFAOYSA-N 375.453 3.873 30 50 GHEA NC(=S)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1 1090071 XZTRXKVWUTXXLE-AWQFTUOYSA-N 389.889 3.941 30 50 GHEA COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccccc1 1101039 CLZHVVIGLSVGQV-ZVBGSRNCSA-N 387.237 3.510 30 50 GHEA Cc1cc(N2CCN(Cc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N 19286900 VKFGMEAULLCDPB-UHFFFAOYSA-N 381.483 3.990 30 50 GHEA C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1 23338567 MJJHATAJEXVAJS-UHFFFAOYSA-N 391.581 3.821 30 50 GHEA N#C[C@@]1(c2ccccn2)CCCN(C(=O)N[C@H](CCc2ccccc2)C(F)F)C1 888100220 XIVADRGYKJUDGW-GCJKJVERSA-N 398.457 3.915 30 50 GHEA C=C(C)CN1CCN(c2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)CC1 2204082 HQGFDLMRKIJCLY-UHFFFAOYSA-N 387.531 3.892 30 50 GHEA CCOc1cccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)c1 4709526 CLPGGVRZTAWSQA-UHFFFAOYSA-N 394.500 3.780 30 50 GHEA COC(=O)c1ccc(/C=C/C(=O)[C@H](C#N)c2nc(-c3ccncc3)cs2)cc1 114619640 YVJNUYAKBWSMSL-PFWMLDTASA-N 389.436 3.881 30 50 GHEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 19774542 UOWFKCGIBGZCEK-NRFANRHFSA-N 398.503 3.654 30 50 GHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 20609403 TZBCXXVHPAQBPS-KRWDZBQOSA-N 390.277 3.980 30 50 GHEA CC[C@@H](C(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)n1cnc(C#N)n1 2325750378 ADYVWDHDACBMJQ-INIZCTEOSA-N 391.479 3.531 30 50 GHEA Cc1ccc(S(=O)(=O)/N=C2\N=C(O)/C(=C3/C(O)=Nc4ccccc43)S2)cc1 4832619 GDDAXJMPAPUCIR-PFONDFGASA-N 399.453 3.756 30 50 GHEA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1 5065515 XNQYDZNMPXNIPZ-ZDUSSCGKSA-N 385.420 3.523 30 50 GHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 20064956 QDBQPUAYWGLFIS-FQEVSTJZSA-N 393.439 3.910 30 50 GHEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccccc3)c3ccccc13)[C@H]1C=C[C@H]2C1 101021526 VCELNCUAXSXQGI-CEUWHUANSA-N 395.462 3.831 30 50 GHEA N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 225386312 OAQPGSCFDRDJSZ-QXCFHYIPSA-N 398.466 3.603 30 50 GHEA COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1/C(O)=N/CCc1ccc2c(c1)CCO2 328604413 JPOGURWECFIDBJ-AUSIDOKSSA-N 379.456 3.870 30 50 GHEA Cc1c(Cl)cc(F)c(NC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)c1F 455041007 LDHIARDVNTZCET-GFCCVEGCSA-N 392.793 3.879 30 50 GHEA C=CCOc1ccc(CN2CCNC(=O)[C@@H]2c2cccc(F)c2)cc1CC=C 820505689 UVAOOCCQHZQKGD-QFIPXVFZSA-N 380.463 3.792 30 50 GHEA C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccncc1 2394826 CCPLTFRCUJNSCM-UHFFFAOYSA-N 379.489 3.819 30 50 GHEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccco2)C1=O 100209201 WUFFBCYVAJCQJK-UVTDQMKNSA-N 386.385 3.731 30 50 GHEA COc1ccc2c(c1C)CCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1 5060366 ITKJKOCHSGOTAF-HAVVHWLPSA-N 399.443 3.927 30 50 GHEA C=C(C)Cn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O 1070457 UHHSVISMBYFMDJ-UHFFFAOYSA-N 395.484 3.712 30 50 GHEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(c2nc(C)cc(C)c2C#N)C1 1875245977 VKEATZGBTNERCE-GOSISDBHSA-N 376.460 3.746 30 50 GHEA C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccccc4)nnc12)CCCC3 952584 DPAVPDMEKWWXGR-UHFFFAOYSA-N 377.473 3.914 30 50 GHEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OCc2ccccc2)c1 4177646 YHVLPRRMWGIYNN-HXUWFJFHSA-N 378.428 3.623 30 50 GHEA C#C[C@@](C)(CC)NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3OC)nc12 4686698 MZZQDKNVJRSIRH-NRFANRHFSA-N 398.413 3.874 30 50 GHEA O=C(O)C[C@H](NC(=O)c1ccc(C#CC2(O)CCCCC2)cc1)c1ccccc1 4694020 NJSHHPSZJHRPJH-NRFANRHFSA-N 391.467 3.679 30 50 GHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)cc1 17080095 FRPNJDBGQARFLL-YJBOKZPZSA-N 392.411 3.608 30 50 GHEA N#C[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCCC4)o3)cc2)C1 426574776 DIVVFKVJOKHYJN-INIZCTEOSA-N 377.444 3.558 30 50 GHEA N#Cc1ccc(CN2CCC[C@]3(CCc4c(O)nc(-c5cccnc5)nc43)C2)cc1 1857729372 YBCGBOAZVUSEED-DEOSSOPVSA-N 397.482 3.596 30 50 GHEA CSc1nsc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 4985229 VSAGFCSWYIZCRE-UHFFFAOYSA-N 382.561 3.803 30 50 GHEA C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccnc1 6730471 OFQUEHJTSAQRJA-UHFFFAOYSA-N 399.907 3.588 30 50 GHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1 861515 VFRXBCYJTPBJHI-JTSKRJEESA-N 389.451 3.927 30 50 GHEA Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N/c2ccc(F)cc2)NC1=O 4687995 XKTNXWFLDWGHLX-UYRXBGFRSA-N 397.475 3.862 30 50 GHEA C#CCCC1(CCC(=O)NC[C@@H]2CN(Cc3ccccc3)CC23CCC3)N=N1 2325886648 DIJBMUUVNFZNRB-HXUWFJFHSA-N 378.520 3.761 30 50 GHEA C#CCCC1(CCC(=O)NCc2ccc(OCCOc3ccccc3)nc2)N=N1 2325892279 HMCKZLRRKJTDPU-UHFFFAOYSA-N 392.459 3.511 30 50 GHEA CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccn1 4632426 BPGKDICNLMPGEH-KRWDZBQOSA-N 386.473 3.537 30 50 GHEA Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1[N+](=O)[O-] 4833101 KFGODMANOMKHQZ-SJORKVTESA-N 376.412 3.908 30 50 GHEA C=CCn1c(CN(C)C/C=C/c2ccccc2)nnc1SC[C@@H]1CCCO1 14978965 SRFZCZGEKSESHW-SSVWKNEZSA-N 384.549 3.880 30 50 GHEA Cc1cc(C(=O)N2C[C@@H](c3cccc(C(F)(F)F)c3)OC[C@H]2C)ncc1C#N 457801577 GEOBUWBBWHCESL-ACJLOTCBSA-N 389.377 3.883 30 50 GHEA CCO/C(S)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 15659992 LJXFUHJPSZUTAQ-UHFFFAOYSA-N 382.894 3.798 30 50 GHEA C/C(=N/O)c1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1 100433686 QNNSRANOCTVEGC-OYKKKHCWSA-N 375.428 3.683 30 50 GHEA CC1(C)[C@@H]2C[C@@H]1CC=C2[C@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 252694811 QKOHRCZMOIYJBF-KJZRBVBJSA-N 376.460 3.815 30 50 GHEA biogenic O/C(=N/[C@H]1CCCN(Cc2nnc3n2CCCC3)C1)c1ccc2ccccc2c1 330179826 MVEPKMUQYNJZEZ-FQEVSTJZSA-N 389.503 3.737 30 50 GHEA C#CCCC1(CCC(=O)NC[C@H]2CN(Cc3ccccc3)CC23CCC3)N=N1 2325886647 DIJBMUUVNFZNRB-FQEVSTJZSA-N 378.520 3.761 30 50 GHEA C=CCCC(=O)N(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 12594250 DRGBJAZJZKWUBX-NRFANRHFSA-N 375.601 3.922 30 50 GHEA C=CCc1ccccc1OCCN(C)C(=O)c1c[nH]c2c(C)cccc2c1=O 55342005 RCMLYAQYFWOIRM-UHFFFAOYSA-N 376.456 3.716 30 50 GHEA C=CCCC[C@H](C)NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O 182496006 SXBQSQIUCCFOQB-ZDUSSCGKSA-N 392.411 3.845 30 50 GHEA C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@H]12 1772820449 KSLJGKVDAUMJLN-FPBLBCGBSA-N 392.492 3.742 30 50 GHEA COc1c(C(=O)OCc2nnc(-c3ccc(C#N)cc3)o2)oc2ccccc12 1875263481 SXDWAZXJSXLGKU-UHFFFAOYSA-N 375.340 3.720 30 50 GHEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CCc1ccccn1 328603965 HWFROQLFXVUBJH-RXVVDRJESA-N 376.460 3.853 30 50 GHEA CC1(C)OB(c2cccc(NC(=O)NCc3ccc(Cl)cc3)c2)OC1(C)C 1775954700 STTBOJSFQCHJEF-UHFFFAOYSA-N 386.688 3.961 30 50 GHEA C=C(C)Cn1nc(C)c(CCC(=O)N(C)C[C@@H]2CCCN3CCCC[C@@H]23)c1C 299754377 FCSPNRIJBMXIIB-UNMCSNQZSA-N 386.584 3.732 30 50 GHEA biogenic CCOC(=O)c1sc(NC(=O)C2=NO[C@@H](c3ccccc3)C2)c(C#N)c1C 920817199 QJNRWEWQJRPCHU-OAHLLOKOSA-N 383.429 3.561 30 50 GHEA COCC#CCN1Cc2c(Br)ccc(Br)c2C[C@@H]1C 2325827300 BOXLKNCPABAJSK-NSHDSACASA-N 387.115 3.608 30 50 GHEA C#CCCC1(CCC(=O)N(Cc2ccccc2)Cc2cccc(C(N)=O)c2)N=N1 2325892207 DXNDIYIITLYIHF-UHFFFAOYSA-N 388.471 3.670 30 50 GHEA