smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 2379845 WMWKKBLPMFEYCV-JOCHJYFZSA-N 541.626 2.942 30 50 KFEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1 254478958 LOYTWJIBXQKVSE-NOCDJFEPSA-N 668.696 2.532 30 50 KFEA biogenic C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccccc2)N=C1CC(=O)OCC 97994440 XQNJIENSAUUMCJ-FLPXOHCLSA-N 532.647 2.910 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCC(=O)Nc3nccs3)C(=O)C[C@H]1C)C2=O 1857526613 PAANYJPICWDQKR-DQCVJZBGSA-N 519.963 2.808 30 50 KFEA CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)O 253501751 GUZLDXZWVDPPFB-PEOZSWQCSA-N 573.683 2.504 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 1772492442 LZCJFDGCDDYNIX-ZKTLZQIFSA-N 579.690 2.953 30 50 KFEA CCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@@]21OC(=O)CCC 271773327 BQJRUJTZSGYBEZ-GYKLEJPASA-N 504.620 2.632 30 50 KFEA CCO[P+](O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1 409415363 CQHJWGXETOXYOH-RZRVEKSFSA-O 521.552 2.916 30 50 KFEA CC(C)(C)OC(=O)NCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 1772491526 IACALMMWQADCHJ-BIZXQMFBSA-N 517.619 2.633 30 50 KFEA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(Cc3ccc(C#N)cc3)C[C@@H]1NC(=O)CC2 1772818043 XCVOLBYOTMRFBW-WNJJXGMVSA-N 540.620 2.956 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 253522765 QSQUMTHHMINFDZ-JSAJNFNASA-N 609.716 2.925 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C 2049252030 KVCMIXFSARLESD-VBBTXLCZSA-N 710.154 2.566 30 50 KFEA N#Cc1cccc(C(=O)N2CCCOc3cccc4c3OC[C@@]3(CNC(=O)C2)CN(C(=O)COc2ccccc2)C[C@@H]43)c1 2100534225 YTBWRAACWJHFGR-VCTRWQRLSA-N 580.641 2.983 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NC[C@@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 253503682 SUEVDGAUQVQWFG-HYVORDBASA-N 596.721 2.960 30 50 KFEA biogenic C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1 110360864 JHUNXXMPLNWFAX-GMPUOFRTSA-N 534.590 2.827 30 50 KFEA COC(=O)COc1cc([C@@H](CC(=O)OC)C2=C(O)C(=O)C([C@H](CC(=O)OC)c3ccc(OC)c(OCC(=O)OC)c3)=C(O)C2=O)ccc1OC 217989628 OLIMLBKARFVRKM-WOJBJXKFSA-N 700.646 2.577 30 50 KFEA biogenic CSCC[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(C)C)C(=O)O 253504030 NFFAFKACCGSCKL-ILZKNFSVSA-N 692.872 2.576 30 50 KFEA biogenic N#Cc1c[nH]c(C(=O)N2CCCNC(=O)[C@H]3CN(C(=O)Cc4ccc(F)cc4F)C[C@@H]3c3cccc(c3)OCC2)c1 2100532873 HERSKHWOWRHYMV-RPBOFIJWSA-N 561.589 2.990 30 50 KFEA COc1ccc(OC[C@H](O)CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 253411992 PNGKKAVHZKYGNS-KJZYEQIESA-N 523.538 2.607 30 50 KFEA biogenic CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1 8872344 OHLAAEWVNBNTRG-TURZUDJPSA-N 519.606 2.969 30 50 KFEA C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 255284554 YJLKXWCZWJGUAN-OILLXYFHSA-N 754.782 2.593 30 50 KFEA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc4c(c3)[nH]c(=O)c(=O)n4C)C[C@@H]1C)C2=O 888090418 XPNDUGOPYPKRGT-JPQMIFPKSA-N 511.918 2.816 30 50 KFEA CC[C@H](C)[C@@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccc(C#N)nc2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704319975 ZVFPYMCIMVIBCV-VRZLDORLSA-N 695.821 2.891 30 50 KFEA COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C(O)C4=C(C)O)[C@]3(C)C2=O)cc1 2083996737 YVPCJZVRFFMOCE-HHHXNRCGSA-N 541.578 2.906 30 50 KFEA CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C 253487330 IUPCWCLVECYZRV-GLRFEOJHSA-N 581.747 2.670 30 50 KFEA CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)c2cc(C#N)cn2C)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2 1857740689 UVAHNFQIUZOSAH-UKILVPOCSA-N 626.674 2.503 30 50 KFEA CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1 253505512 KTYRLEPPWJJZSP-KSCDZGNWSA-N 626.747 2.581 30 50 KFEA COc1ccc2cc1OCCCN(c1ncccc1C#N)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100532956 OOVWDBMUZKNNCQ-SANMLTNESA-N 579.661 2.958 30 50 KFEA CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O 1772492690 PEPJAXXSCUKYOD-BGEDHFFJSA-N 563.688 2.694 30 50 KFEA C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CN(C(=O)[C@@]3(CC=C)CN(C(=O)OC(C)(C)C)CCO3)CC3(CC3)C2)c1 1875294489 UCDWFGXDDMGLTH-WVXBCFDCSA-N 602.754 2.844 30 50 KFEA Cn1cc(/N=C2\S[C@@H](CC(=O)NCc3ccc(C(=O)O)cc3)C(=O)N2C[C@H]2CN(c3ccccc3)C(=O)O2)cn1 1875351021 ILRYIQVZWLSCRK-CDJUOBHTSA-N 562.608 2.782 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 16701253 FIFNBQNZKQVGGC-SADKCHQCSA-N 503.605 2.929 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1 1772492989 KUOIOLIROJEQAC-IRMBTBQJSA-N 539.625 2.798 30 50 KFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2063881 XQPTVXCGVHIBHO-QQYUXEJHSA-N 545.617 2.718 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253505389 KADOLKXSZIQGGJ-JNCFGZJESA-N 585.742 2.777 30 50 KFEA biogenic CCCC#C[C@](C)(O)CN[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O 102321958 CTCHSIJLRUXWJU-YOEHRIQHSA-N 557.166 2.741 30 50 KFEA C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12)CC=C 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CCCCCCCCCCCCCCCCCCSCCO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 253609522 XUKCZBPRMWBCAV-DMKGEEFTSA-N 654.904 2.622 30 50 KFEA COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 253487235 HDTGZBPEDNNDJK-DHKXHHKSSA-N 682.723 2.835 30 50 KFEA O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 162787836 HQKUPHFWWTZASE-UHFFFAOYSA-N 937.046 2.722 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 253502340 CISVREYUELBLRR-OWFHQUNUSA-N 597.753 2.873 30 50 KFEA C=C(C)CNC(=O)[C@@H](c1cccc2c1CCO2)N(CC1(C)OCCO1)C(=O)[C@H]1CCCN(S(=O)(=O)C(F)(F)F)C1 2325839550 XDZJADWOVNFDPW-PGRDOPGGSA-N 589.633 2.508 30 50 KFEA COC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@H](C(=O)COC(C)=O)CC[C@@H]3[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 257350589 YPUPFFHAFFFGOG-HYXAQAIPSA-N 704.766 2.955 30 50 KFEA COc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1-c1nn[nH]n1 824742795 QOVPTYQPGHTJGX-HYSUNIORSA-N 517.498 2.869 30 50 KFEA biogenic COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2573691 YYNZPRCILPAXBH-HXUWFJFHSA-N 526.571 2.833 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 253502070 ZRRGVFNBIQCWFU-FVQLSNTDSA-N 550.652 2.600 30 50 KFEA CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(C)C)C(=O)O 253504182 SVMLVPRFQSDMBZ-DRSSBXLCSA-N 674.832 2.869 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccc2c1OCO2 253504355 BLVQLEYJEAAYBR-OIHUHMOUSA-N 593.673 2.934 30 50 KFEA biogenic CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OCC(N)=O 1126607 SALKGNJJFZNNLU-HXUWFJFHSA-N 535.338 2.908 30 50 KFEA CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)O 253503425 MMWQEYZXQLVYHN-PEOZSWQCSA-N 575.699 2.728 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C 253498692 KWFXBLQFMPZAOR-XAOHCPEBSA-N 512.647 2.821 30 50 KFEA biogenic C=CC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 2081021488 OCOPISHUWCHCIR-LLYSQSRLSA-N 573.727 2.837 30 50 KFEA CCCCCCCn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C 102296269 MKCPPXZEBDWHQF-UHFFFAOYSA-N 502.373 2.925 30 50 KFEA O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c(Cl)c1 8435482 GJQPIFPGEKKVTM-ZVHZXABRSA-N 514.930 2.812 30 50 KFEA COC(=O)[C@@H]1C(=O)/C(=C\Nc2ccc(N/C=C3\C(=O)CC(C)(C)[C@@H](C(=O)OC)C3=O)cc2)C(=O)CC1(C)C 103694458 ZAGRNSCFOAKBED-DRLAIKJBSA-N 524.570 2.993 30 50 KFEA CC(C)C[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(C)C)C(=O)O 253504072 NHWZGIMDIXDYFH-MFSIQWIZSA-N 674.832 2.869 30 50 KFEA biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)Nc3ccc4c(c3)OCO4)C(=O)[C@@]12C 253415148 ZULCXLUMJJURPT-LKCKWYFFSA-N 520.494 2.526 30 50 KFEA biogenic CC(C)C[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C)C(=O)O 253504068 NHWZGIMDIXDYFH-JUAVELAASA-N 674.832 2.869 30 50 KFEA biogenic C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253502333 CISVREYUELBLRR-IJUHQJPBSA-N 597.753 2.873 30 50 KFEA COc1cc([C@H](CC(=O)NCc2nc(N)n[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 824596244 OWAQPGUAJTXSDL-WGUCQXFTSA-N 628.038 2.997 30 50 KFEA biogenic 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CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(-n4cnnc4)ccc3NCCO)C(=O)[C@@]12C 828767799 VFFCTIVBCHNENZ-BSKIJULFSA-N 545.552 2.666 30 50 KFEA biogenic COC(=O)COc1ccc([C@H](CC(=O)OC)C2=C(O)C(=O)C([C@@H](CC(=O)OC)c3ccc(OCC(=O)OC)cc3)=C(O)C2=O)cc1 218028213 OIVKUWRPEJTSJP-VXKWHMMOSA-N 640.594 2.560 30 50 KFEA biogenic COC(=O)c1ccc(NC(=O)CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 253412374 QUNVOMGAMATBQI-YUFDSAJQSA-N 548.548 2.974 30 50 KFEA biogenic N#Cc1ccc(S(=O)(=O)N2CCCNC(=O)[C@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CCC2)c2ccccc24)c(Cl)c1 2100533700 WJFZAYKOOMUIOI-IKCVQBBRSA-N 568.099 2.839 30 50 KFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O 253501956 QRXKFDDFOMNQEU-ZIOLMZQSSA-N 556.700 2.927 30 50 KFEA CC(=O)O[C@H]1C[C@@]23C[C@@]24CC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@@H](O)[C@@]1(C)O[C@H]14 1775953483 XUJMHSCMPCZWOV-RAYJXWPHSA-N 674.828 2.949 30 50 KFEA CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 245266522 JSSYUFYKKJGNOD-SFUKPUQCSA-N 553.564 2.618 30 50 KFEA COC(=O)CCC[C@@H]1[C@H]2SC[C@@](NC(=O)c3ccccc3)(/C2=N/O)[C@]2(O)[C@@H](NC(=O)c3ccccc3)CS[C@H]12 253388943 NGKBTNQGVJLLTC-WUXDRGHQSA-N 569.705 2.719 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1 252346947 KUOIOLIROJEQAC-YPYOIHKTSA-N 539.625 2.798 30 50 KFEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@@H](O)c1cccc([N+](=O)[O-])c1 254478955 LOYTWJIBXQKVSE-BMWFJILKSA-N 668.696 2.532 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCC5CCC(C(=O)O)CC5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 253502470 FUZPADALZLFZAV-CYZFAZDDSA-N 574.715 2.592 30 50 KFEA biogenic COc1cc(-c2nn[nH]n2)cc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c1O 824583300 RMCDHJKZHXDTNE-NTCLMWMPSA-N 533.497 2.575 30 50 KFEA biogenic C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC 100839309 NEIWSRZRSPMGNG-KEQCBNTKSA-N 564.616 2.916 30 50 KFEA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(c1nccnc1C#N)CCNC2=O 1875241812 ILTONAMGJQUVPS-HHHXNRCGSA-N 595.664 2.758 30 50 KFEA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 253504598 CRPMXODYUHOEFR-IRRPVKMTSA-N 637.726 2.927 30 50 KFEA CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)O 253503426 MMWQEYZXQLVYHN-YSNKWECRSA-N 575.699 2.728 30 50 KFEA CO[C@H]1C[C@@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1OC)C2=O 254145384 MCAHMSDENAOJFZ-ZKCGDULVSA-N 574.671 2.713 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 253503800 XDXIGUCJSZNBRG-FVQLSNTDSA-N 550.652 2.600 30 50 KFEA C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 253503083 DFRXHIAUDQUDMM-QDUVFIENSA-N 719.832 2.911 30 50 KFEA biogenic C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2587516 NCWBQYZIGHTWAS-SADKCHQCSA-N 505.983 2.964 30 50 KFEA CC(C)CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 253531290 KOSXVWULRPOZFV-LJOOWLKRSA-N 517.663 2.885 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253533188 CISVREYUELBLRR-BLVRNSIFSA-N 597.753 2.873 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 253502711 RPCYENFQQJKDTO-FVQLSNTDSA-N 550.652 2.600 30 50 KFEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 98050297 UPQKNNADOAZFCP-HHHXNRCGSA-N 599.706 2.811 30 50 KFEA CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 1772820441 JEJZNYLQNCIUEG-AQKOYACRSA-N 523.066 2.955 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)N3CCc4ccccc4C3)C(=O)[C@@]12C 253414758 YMUPMGXXRIJHKA-NKVKBKOUSA-N 516.550 2.743 30 50 KFEA biogenic NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 13881919 LQCOSIPKEXCGEN-UHFFFAOYSA-N 504.597 2.991 30 50 KFEA CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(C)C)C(=O)O 253504196 SVMLVPRFQSDMBZ-XLUSPJQVSA-N 674.832 2.869 30 50 KFEA biogenic CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cnn(C)c3)N(Cc3ccnc(-n4cncn4)c3)C2=O)cc1 1875351171 NEULEXYNTOMWEK-SYEIVFNPSA-N 529.586 2.759 30 50 KFEA C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O 888084825 AYUNIORJHRXIBJ-QJJDEUMOSA-N 585.698 2.952 30 50 KFEA C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 229991771 RBZFHZPRCFJKRC-DXIQSLLYSA-N 527.521 2.606 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CN[C@@H](CCS(C)(=O)=O)c3nc(-c4ccccn4)no3)C(=O)C[C@H]1C)C2=O 2084185348 QXCGXFQFSDSUCG-ZYQGEZJOSA-N 631.063 2.944 30 50 KFEA C=CCn1c(SCC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)nc2sc3c(c2c1=O)CCC3 2890931 VQJQYHJQUOEYMS-UHFFFAOYSA-N 534.671 2.549 30 50 KFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O 253501951 QRXKFDDFOMNQEU-MFNQBLLYSA-N 556.700 2.927 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253502326 CISVREYUELBLRR-CMLGUQRDSA-N 597.753 2.873 30 50 KFEA COC(=O)[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@H](C(=O)COC(C)=O)CC[C@@H]3[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 257350588 YPUPFFHAFFFGOG-FUIKGNQGSA-N 704.766 2.955 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 253503554 RJEHFICEWKFKNX-WJWHGKCFSA-N 554.684 2.650 30 50 KFEA COc1c2c(cc3c1[C@@H](/C(=N/c1ccc4c(c1)OCO4)NC(=S)N1CCOCC1)N(C)CC3)OCO2 261490723 YIVCVOWRQLKBOD-NRFANRHFSA-N 512.588 2.619 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 33633689 IZVWEBZHKMVWBE-WLGHQHAYSA-N 504.564 2.898 30 50 KFEA CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 253502403 DVUSJQMNNVHDRK-UCDXOFGHSA-N 559.656 2.546 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1 1772492991 KUOIOLIROJEQAC-UQLAEDCMSA-N 539.625 2.798 30 50 KFEA CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@]43O)C2)[C@@H]1O 1848443794 NYOVJCZRJINYSI-BTDNIROUSA-N 560.684 2.927 30 50 KFEA COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1 5356388 ZHJOJWNHQGGXKV-ZMOGYAJESA-N 513.352 2.719 30 50 KFEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)cc1 17207063 RZPJQMULHMPJNZ-QFIPXVFZSA-N 500.573 2.726 30 50 KFEA CCOc1cc(C(C2C(=O)N(C)C(=S)N(C)C2=O)C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N 150348709 YHSZMABMNYKKCA-UHFFFAOYSA-N 642.159 2.936 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc(-n4cnnn4)cc3)C(=O)C[C@H]1C)C2=O 824567013 IENXIZDENAWRHI-PMOSWNJISA-N 509.906 2.821 30 50 KFEA biogenic C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 253533796 KURRBQDJFMJEPP-HQFHDNHBSA-N 597.705 2.883 30 50 KFEA CC(C)C[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(C)C)C(=O)O 253504059 NHWZGIMDIXDYFH-FYZXYVQNSA-N 674.832 2.869 30 50 KFEA biogenic CCO[P+](O)(OCC)C(=C(NC(=O)c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1 2083996745 CQHJWGXETOXYOH-FQEVSTJZSA-O 521.552 2.916 30 50 KFEA CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]5O[C@@H](O[C@@H]5C)[C@H](O)C(C)=CC(=O)OC[C@@]2(CC1)[C@@]4(C)[C@@]31CO1 2332918179 MCGWYAODOJPYQT-BWPCZULXSA-N 528.598 2.678 30 50 KFEA CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C 60184545 IUPCWCLVECYZRV-JZMZINANSA-N 581.747 2.670 30 50 KFEA world CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O 30727262 MCAHMSDENAOJFZ-BVXDHVRPSA-N 574.671 2.713 30 50 KFEA in-vitro COC1=C2C[C@@H](C)C[C@@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O 936069328 QTQAWLPCGQOSGP-YTWBPODISA-N 560.644 2.822 30 50 KFEA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3cc(C#N)cn3C)CC(=O)N1CC2 1704322867 PJFDBICVFYJRJX-GDLZYMKVSA-N 544.608 2.939 30 50 KFEA CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O 1772492693 PEPJAXXSCUKYOD-YFWJLVGASA-N 563.688 2.694 30 50 KFEA Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2Cc1ccccc1 6444965 WGOFAHULVRXIIX-UHFFFAOYSA-N 505.538 2.762 30 50 KFEA CO[C@H](C)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3C[C@@H]4C=CC(O)=C5C(=O)N[C@@H](CCCNC(=O)C=CC[C@@H]4[C@@H]3[C@@H]3O[C@@H]3[C@H]21)C5=O 2332918138 IHWQOSNPTRXOEB-MZKPRSSJSA-N 524.658 2.851 30 50 KFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21 2059903 BCRWZOCBYBRYCK-AGGMBTAESA-N 505.983 2.964 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 13773925 DVVBXGLXGGTJQR-WLGHQHAYSA-N 504.564 2.898 30 50 KFEA CCOC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)[C@H](O)c1ccccc1 253504538 DGZOAZONTZPAPL-ASMQQACQSA-N 653.769 2.894 30 50 KFEA N#CCN1CCC(c2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)CC1 1875387230 WCYWYOZPXWESMP-UHFFFAOYSA-N 533.658 2.657 30 50 KFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2058619 KUXRRQROVZQUQQ-UGUGFTGJSA-N 515.591 2.710 30 50 KFEA CCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H]2C(C)(C)[C@]12OC(=O)CCC 271773330 BQJRUJTZSGYBEZ-HVTWAKRVSA-N 504.620 2.632 30 50 KFEA CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)[C@@H](O)C(=O)O 253503431 MMZHKHGTQIESKL-MDASOIAGSA-N 575.699 2.730 30 50 KFEA CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)COS(C)(=O)=O)O1 1772491988 UNRWYSJKJKUNPJ-IPVOBAKCSA-N 508.633 2.701 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 253533193 CISVREYUELBLRR-WPVZHBLNSA-N 597.753 2.873 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 253501883 OIFUSWZLCJYPAZ-NXNPOSDKSA-N 662.736 2.888 30 50 KFEA biogenic CCOC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)[C@H](O)c1ccccc1 253504547 DGZOAZONTZPAPL-LEIBGAKSSA-N 653.769 2.894 30 50 KFEA C=CCOc1ccccc1CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCN(c2ccccc2)CC1 101320015 JXCBBBZZMVRFDM-RSXGOPAZSA-N 530.629 2.794 30 50 KFEA CCCC#C[C@](C)(O)CN[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)O 102321964 CTCHSIJLRUXWJU-PBHICJAKSA-N 557.166 2.741 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCc3nc(CS(=O)(=O)c4ccccc4)no3)C(=O)C[C@H]1C)C2=O 2084185366 NSWFILUDZQEVHG-LOKFHWFJSA-N 602.021 2.880 30 50 KFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cc(OC)c(O)c(OC)c2)=C(O)C1=O)c1cc(OC)c(O)c(OC)c1 218107400 UMLWQRCKHKRNRS-HOTGVXAUSA-N 616.572 2.902 30 50 KFEA biogenic CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 253503418 MMWQEYZXQLVYHN-BMRUVHSHSA-N 575.699 2.728 30 50 KFEA CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@](C)(Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O 195819800 WCVVOTWVKZAPAH-WEWYDHJMSA-N 954.136 2.719 30 50 KFEA CC(C)C[C@@H]1NC(=O)CN(C(=O)c2cccc(C#N)c2)CCN(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc1n2 1704333575 BDGIFQBIDMTNHQ-RJSONGRPSA-N 767.913 2.618 30 50 KFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 97967133 CMGQDTMXRKDOEA-QFIPXVFZSA-N 534.034 2.501 30 50 KFEA COc1cc([C@@H](CC(=O)NCCN=c2nc[nH]n2C)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 824596449 REMRYLQEDLSBBT-VFWVNOCMSA-N 656.092 2.759 30 50 KFEA biogenic CC1=C(N[C@H]2[C@@H](O)C[C@@H](O)C[C@H]2C)C(=O)C=C2OC3=CC(=O)C(Nc4c(C)cc(O)cc4O)=C(C)[C@H]3[C@H]21 2049399484 MPQJTWHYKMVSBD-QYWRSDIQSA-N 508.571 2.672 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](Cc3ccccc3)c3n[nH]c(=O)[nH]3)C(=O)[C@@]12C 263586550 VPXDYJRUIZUHCD-MYMDJSPXSA-N 530.537 2.554 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 253503806 XDXIGUCJSZNBRG-QAYFWNLJSA-N 550.652 2.600 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCc3ccc(S(N)(=O)=O)cc3)C(=O)C[C@H]1C)C2=O 1848442904 OBCOPFICPUMOFG-WXTZPICGSA-N 549.001 2.560 30 50 KFEA COC(=O)[C@H]1C(=O)/C(=C/Nc2ccc(N/C=C3\C(=O)CC(C)(C)[C@@H](C(=O)OC)C3=O)cc2)C(=O)CC1(C)C 100318959 ZAGRNSCFOAKBED-PYEITTPOSA-N 524.570 2.993 30 50 KFEA COCCNC(=O)CNC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1 824419888 JVPMANKVFIPERK-RPPAHSPXSA-N 647.077 2.859 30 50 KFEA biogenic C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 2587518 NCWBQYZIGHTWAS-AGGMBTAESA-N 505.983 2.964 30 50 KFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 97967134 CMGQDTMXRKDOEA-JOCHJYFZSA-N 534.034 2.501 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 100838285 KLLASRRJJCTJFJ-NLZIUFDSSA-N 536.606 2.999 30 50 KFEA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3cc(F)cc(C#N)c3)C[C@@H]1NC2=O 2356162144 ZPGZBPWQJUZKLA-LOSJGSFVSA-N 558.566 2.807 30 50 KFEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1 2081076212 KUOIOLIROJEQAC-WBEVCMOHSA-N 539.625 2.798 30 50 KFEA COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 3664824 YYNZPRCILPAXBH-FQEVSTJZSA-N 526.571 2.833 30 50 KFEA O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc1-2)N1CCN(c2ccccn2)CC1 35982600 FOUQRGZBSBZYQA-UHFFFAOYSA-N 645.767 2.705 30 50 KFEA CN(C)C(=S)N/C(=N/CC/N=C(/NC(=S)N(C)C)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 4425772 GXYQYKVRMYZKJN-UHFFFAOYSA-N 530.636 2.569 30 50 KFEA COc1cc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 16729129 OJTGWVOSEZPTNG-QHCPKHFHSA-N 500.523 2.849 30 50 KFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(O)c(OC)c2)=C(O)C1=O)c1ccc(O)c(OC)c1 217946799 LJVBQOASSUSUDI-HOTGVXAUSA-N 556.520 2.885 30 50 KFEA biogenic CC(C)C[C@@H]1NC(=O)CN(C(=O)c2ccc(C#N)cc2)CCN(C)C(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2csc1n2 1704336394 NDQVLJRDWSNFGR-RJSONGRPSA-N 767.913 2.618 30 50 KFEA COc1cc([C@@H](CC(=O)N[C@@H](C)C(N)=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 824596492 YCXVWUDAOBHSPM-SKJNLEQESA-N 603.024 2.970 30 50 KFEA biogenic COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 1848443859 RSSJAWQURRUEQB-CNASHGJUSA-N 500.636 2.984 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 253502713 RPCYENFQQJKDTO-QAYFWNLJSA-N 550.652 2.600 30 50 KFEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@@H](O)c1ccccc1 253504234 ATBUFJDZMRCVPQ-BTCDJAFTSA-N 623.699 2.624 30 50 KFEA biogenic CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(CCOc3cccc4ccccc34)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 150660458 XFWBSGUUNAVDFE-OYNLYJOBSA-N 661.664 2.642 30 50 KFEA CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 253502806 YXDXMCGMVVZDHT-CBZPJLDXSA-N 573.683 2.936 30 50 KFEA Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1 83253999 VWGDQEZCDGHEJR-UHFFFAOYSA-N 520.641 2.515 30 50 KFEA COc1ccc(OC[C@@H](O)Cn2c(N/N=C\C(Br)=C\c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 102296284 ARUIFABENFOYJO-VZPCBWHFSA-N 569.416 2.706 30 50 KFEA COc1ccc(N/C=C2/C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)cc1-n1cnnn1 824567491 UYBIMSVGEGDKDN-WMLPDDCLSA-N 539.932 2.829 30 50 KFEA biogenic O=C(CCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 146957499 KMYBRMLPVIWJEW-UHFFFAOYSA-N 540.569 2.572 30 50 KFEA in-vitro C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 253501881 OIFUSWZLCJYPAZ-MXRBSTARSA-N 662.736 2.888 30 50 KFEA biogenic CCn1c(SCC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)nnc1-c1cc(C(F)(F)F)nn1C 13958383 LNUMZFVIMRQOPI-HNNXBMFYSA-N 503.404 2.617 30 50 KFEA C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S1 59835407 LSXZCABEAROHRS-ZVMZLPNLSA-N 552.613 2.959 30 50 KFEA Cc1nc2n(n1)CC(=O)NCCCN(S(=O)(=O)c1ccc(C#N)cc1Cl)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772714583 YDFGONIWFNSLRO-VIZCGCQYSA-N 683.235 2.643 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C([C@@H](CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c3cc(OC)c(OC)c(OC)c3)=C(O)C[C@H]1C)C2=O 1848443478 VQYQTALPUHMVTI-OLSMGETJSA-N 710.154 2.566 30 50 KFEA COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccccc1 16671027 DQCTWIGHZBTKON-OVVQPSECSA-N 505.579 2.578 30 50 KFEA CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/CC#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O 257361155 LWKAZUCECAEDKN-OUEIILHLSA-N 586.726 2.829 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 33633144 SMCBZZZYGTYRNA-XPCGLTFESA-N 506.580 2.990 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253506722 WYUHHNBNAWYJMG-RBGDQUKZSA-N 599.725 2.871 30 50 KFEA CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 253501749 GUZLDXZWVDPPFB-BMRUVHSHSA-N 573.683 2.504 30 50 KFEA biogenic CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COS(C)(=O)=O)O1 1772491989 UNRWYSJKJKUNPJ-QWHACPTKSA-N 508.633 2.701 30 50 KFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 8858446 FHUWKJASAAPQOW-QHCPKHFHSA-N 511.531 2.913 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCN(c4ncccn4)CC3)C(=O)[C@@]12C 263585615 KROBUZVKGOLCCL-ZICGYBOYSA-N 504.543 2.617 30 50 KFEA biogenic C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253534034 WYUHHNBNAWYJMG-YQIHLNDPSA-N 599.725 2.871 30 50 KFEA biogenic C=CCOc1cccc(C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@@H](OCC(=O)N(CC)CC)C2)c1 14535671 OPUQIXOZRFCVJQ-AREMUKBSSA-N 523.630 2.998 30 50 KFEA CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C 245253593 IUPCWCLVECYZRV-NYPOZBGISA-N 581.747 2.670 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)NCc3ccc4c(c3)OCO4)C(=O)[C@@]12C 253412218 QFWJCMGLACNSIF-UDKXPFRISA-N 548.548 2.593 30 50 KFEA biogenic CC(=O)O[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O 253506003 PHSBHTPVOGIRQM-KCFRXTMMSA-N 618.720 2.921 30 50 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CCO[P+](O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1 409415366 CQHJWGXETOXYOH-VWKSNAFDSA-O 521.552 2.916 30 50 KFEA CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@H]3[C@@]2(C)CC1 253505505 KTYRLEPPWJJZSP-HQYAYPDPSA-N 626.747 2.581 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cccc(-n4cnnn4)c3)C(=O)C[C@H]1C)C2=O 824567418 RKYKPCUKCXCXLW-PMOSWNJISA-N 509.906 2.821 30 50 KFEA biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCNC(=O)Nc3ccccc3)C(=O)[C@@]12C 253413835 VUGOGLQEAHHCMH-ZICGYBOYSA-N 505.527 2.980 30 50 KFEA biogenic CS(=O)(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)OC[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 257347004 MBBLDWQNHWZAHE-GIRPNKPCSA-N 540.546 2.996 30 50 KFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2C[C@@H](O)COc1ccc(Cl)cc1 5351563 URPJKUOIQVVTFZ-DTKBVBGUSA-N 547.797 2.725 30 50 KFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1 98050325 SGQCXUAHADSWEA-QFIPXVFZSA-N 578.485 2.610 30 50 KFEA CCCCC/C=C/C=C1/C(=O)C[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O 101794215 PJVSKAKTGJJITI-MECVLKQZSA-N 623.769 2.819 30 50 KFEA in-vitro C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1 253498197 KUOIOLIROJEQAC-TVPRBUJESA-N 539.625 2.798 30 50 KFEA COC(=O)COc1cc([C@H](CC(=O)OC)C2=C(O)C(=O)C([C@H](CC(=O)OC)c3ccc(OC)c(OCC(=O)OC)c3)=C(O)C2=O)ccc1OC 217989709 OLIMLBKARFVRKM-BGYRXZFFSA-N 700.646 2.577 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 1772492509 OIFUSWZLCJYPAZ-HEQYQXHUSA-N 662.736 2.888 30 50 KFEA NC(=S)N/N=C1\C[C@@H](n2nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)n(N)c2=S)[C@H]2CO[C@H]1O2 257345213 PVVAXQAEUKPXFZ-QEJUCSAWSA-N 533.643 2.523 30 50 KFEA COc1ccc(C(=O)NCCC(=O)O)cc1N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 824726341 BEGYRXYJPSNDNT-BCMZQPROSA-N 564.547 2.894 30 50 KFEA biogenic C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)O 1772492347 HVVPPUPTQIHEMV-XLXBHVDDSA-N 517.619 2.731 30 50 KFEA COc1ccc([C@@H](CC(=O)NC2CCN(c3ncccc3C#N)CC2)c2c(O)n3ccccc3nc2=O)cc1 1776111820 RVKBGROMCALGGD-HSZRJFAPSA-N 524.581 2.983 30 50 KFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc3c(c2)OCCO3)=C(O)C1=O)c1ccc2c(c1)OCCO2 217949079 CCRBSYCGOZFJCO-HDICACEKSA-N 580.542 2.999 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 253502007 UPZGIFPOHKVUEQ-FCVZPYESSA-N 552.668 2.824 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 25581251 PJHKJCPQBXWHFC-OWXSRONMSA-N 517.607 2.956 30 50 KFEA C=C1C[C@]23[C@H](O)[C@H]4[C@H]5[C@](C)(C=O)[C@@H](OC(C)=O)[C@@H](OC(=O)c6ccccc6)[C@@H](OC(C)=O)[C@]56[C@@H]([C@@H]2[C@@H](OC(=O)c2ccccc2)[C@H]1[C@@H](OC(C)=O)[C@H]36)N4C 1772820504 XDDAEJYWWRYPIF-IUSGGNFFSA-N 741.790 2.933 30 50 KFEA CCO[P+](O)(OCC)C(=C(NC(=O)c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1 2083996746 CQHJWGXETOXYOH-HXUWFJFHSA-O 521.552 2.916 30 50 KFEA COc1cc(-c2nnn(C)n2)cc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c1O 824583209 FZKVNJQXVJGFCL-PMEYMNTDSA-N 547.524 2.585 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 253501943 QMBVEJCUARVHHU-YURIGZMXSA-N 568.667 2.600 30 50 KFEA C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)cc4)c(=O)n32)cc1 110360857 JHUNXXMPLNWFAX-BQKWAYIGSA-N 534.590 2.827 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3nnc4ccccn34)C(=O)[C@@]12C 253413465 UVUMQVXXVCESLU-LZNHGYHVSA-N 502.527 2.834 30 50 KFEA biogenic C=CC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 253502283 OCOPISHUWCHCIR-IOUISPENSA-N 573.727 2.837 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 253501935 QMBVEJCUARVHHU-MNQKMEBSSA-N 568.667 2.600 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 253522767 QSQUMTHHMINFDZ-VGQXULMASA-N 609.716 2.925 30 50 KFEA CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc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c1ccc(O)c(O)c1 253533801 KURRBQDJFMJEPP-YSWUJOJLSA-N 597.705 2.883 30 50 KFEA CO[C@H](C)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3C[C@@H]4C=CC(O)=C5C(=O)N[C@@H](CCCNC(=O)C=CC[C@@H]4[C@@H]3[C@@H]3O[C@H]3[C@H]21)C5=O 2332918136 IHWQOSNPTRXOEB-ICMNYSMBSA-N 524.658 2.851 30 50 KFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2071028 XSCLQOYGDJIDGC-QQYUXEJHSA-N 543.601 2.626 30 50 KFEA O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 71788228 LHOAUCZIIQFZMI-NRFANRHFSA-N 511.531 2.985 30 50 KFEA in-vitro COC(=O)[C@@H]1C(=O)/C(=C/Nc2ccc(N/C=C3\C(=O)CC(C)(C)[C@@H](C(=O)OC)C3=O)cc2)C(=O)CC1(C)C 100318956 ZAGRNSCFOAKBED-XRFMLNKWSA-N 524.570 2.993 30 50 KFEA CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C 59735560 XBYXRCJHCSPKQV-QHCPKHFHSA-N 541.601 2.736 30 50 KFEA COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 1848443858 RSSJAWQURRUEQB-ACNUBGQQSA-N 500.636 2.984 30 50 KFEA CC(=O)O[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1OC(C)=O 1857525917 PHSBHTPVOGIRQM-XKPCKSJOSA-N 618.720 2.921 30 50 KFEA CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 253502811 YXDXMCGMVVZDHT-VCVWYGOISA-N 573.683 2.936 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 253534033 WYUHHNBNAWYJMG-FFEFSIDUSA-N 599.725 2.871 30 50 KFEA biogenic CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/CC#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O 254381380 LWKAZUCECAEDKN-LBRVBOEFSA-N 586.726 2.829 30 50 KFEA COC1=C2C[C@@H](C)C[C@@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O 958528386 QTQAWLPCGQOSGP-HNYHPJPCSA-N 560.644 2.822 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 253504528 DFQDPPOTXINHQE-DPRGXKDNSA-N 599.721 2.896 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCc3nc(Br)n[nH]3)C(=O)C[C@H]1C)C2=O 1857526561 MAGQPUPNRMIISI-YFCDGWEXSA-N 539.770 2.794 30 50 KFEA COc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N@+](C)(CC(N)=O)CC3)OCO2 252441029 BQRIAQVUYDYWNH-GZGVDWRWSA-O 513.578 2.626 30 50 KFEA biogenic COc1ccc(C2=C(OC(C)=O)C(=O)C(c3ccc(OC)c([N+](=O)[O-])c3)=C(OC(C)=O)C2=O)cc1[N+](=O)[O-] 104261201 NSZQSUKIUJDRHZ-UHFFFAOYSA-N 526.410 2.921 30 50 KFEA CN/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@H](O)/C(=N\NC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 5398877 FGORURFHVFUSJQ-JASWKMAGSA-N 607.458 2.781 30 50 KFEA COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1OC 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599.706 2.811 30 50 KFEA CC(=O)O[C@H]1CO[C@@H](N2C(=O)/C(=N/Nc3ccc([N+](=O)[O-])cc3)c3cc(Br)c([N+](=O)[O-])cc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 150656903 YRKUFABIQJQETQ-IELTVIENSA-N 664.378 2.580 30 50 KFEA CCOC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)[C@@H](O)c1ccccc1 253504549 DGZOAZONTZPAPL-QDZQAENTSA-N 653.769 2.894 30 50 KFEA C=CC(C)(C)OC[C@@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@@]3(C)C=C3[C@@H](CC[C@H]3COC)[C@H](C)[C@@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O 253609910 KXTYBXCEQOANSX-UIUCFWAQSA-N 680.832 2.608 30 50 KFEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](O)c1ccccc1 253504243 ATBUFJDZMRCVPQ-NOCDJFEPSA-N 623.699 2.624 30 50 KFEA biogenic CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492136 AIIRGQACJUSJNF-YVLRBISTSA-N 504.624 2.592 30 50 KFEA CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=C2OC3=CC(=O)C(N[C@H]4[C@@H](O)C[C@@H](O)C[C@H]4C)=C(C)[C@H]3[C@@H]21 2049399485 MPQJTWHYKMVSBD-ZKAADNPMSA-N 508.571 2.672 30 50 KFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C)cc1 9411209 DAJJKJFMANETMY-QHCPKHFHSA-N 514.600 2.631 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCS(N)(=O)=O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C 1848442815 KEIWQZMXWDXZAJ-GCKLOKCRSA-N 683.132 2.697 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253498683 KNRYIIYGPWGEQP-GNZGIKDBSA-N 612.768 2.662 30 50 KFEA biogenic COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 253503210 JYOBYKXWDWDTOD-MHUVPTQLSA-N 684.739 2.627 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 253506825 YJMJOHNBMDLHMO-MZSWZMBVSA-N 593.673 2.903 30 50 KFEA CCO[P+](O)(OCC)/C(=C(/NC(=O)c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1 409415364 CQHJWGXETOXYOH-SQYHMDOVSA-O 521.552 2.916 30 50 KFEA CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/CC#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O 254381383 LWKAZUCECAEDKN-QVYVUBSRSA-N 586.726 2.829 30 50 KFEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1 2081076211 KUOIOLIROJEQAC-GIFDHKONSA-N 539.625 2.798 30 50 KFEA COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C 8895870 MHKMITYDJKVZOY-JOCHJYFZSA-N 526.546 2.627 30 50 KFEA COc1ccccc1NC(=O)CN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 253403749 HKEPJGYOLCFIIC-PGSXWIQSSA-N 506.511 2.806 30 50 KFEA biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100838286 KLLASRRJJCTJFJ-WLGHQHAYSA-N 536.606 2.999 30 50 KFEA 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COc1cc([C@@H](CC(=O)N2CCNC(=O)C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1848442684 FNXQDPVYVAJSAK-GCKLOKCRSA-N 615.035 2.939 30 50 KFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 98050328 PPMAQZBEBIFAEW-RUZDIDTESA-N 634.549 2.771 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCc3nc(CS(=O)(=O)c4ccccc4)no3)C(=O)C[C@@H]1C)C2=O 2084185367 NSWFILUDZQEVHG-PGGUUEOZSA-N 602.021 2.880 30 50 KFEA CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]12 221544422 AHJCNTNLMQYJJX-RKVPGOIHSA-N 562.888 2.574 30 50 KFEA CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(C)C)C(=O)O 253504188 SVMLVPRFQSDMBZ-JNPLQFFVSA-N 674.832 2.869 30 50 KFEA biogenic C=C(C)CNC(=O)[C@@H](c1cccc2c1CCO2)N(CC1(C)OCCO1)C(=O)[C@@H]1CCCN(S(=O)(=O)C(F)(F)F)C1 2325839551 XDZJADWOVNFDPW-XMSQKQJNSA-N 589.633 2.508 30 50 KFEA Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 97947764 QYYVGRJXXOLFKL-UHFFFAOYSA-N 678.819 2.530 30 50 KFEA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 253504601 CRPMXODYUHOEFR-LTCIHDQRSA-N 637.726 2.927 30 50 KFEA COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 253503914 HDTGZBPEDNNDJK-KEYHDSLESA-N 682.723 2.835 30 50 KFEA COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257361284 WSRHHQCMLAXXNM-NABPLNIUSA-N 615.720 2.848 30 50 KFEA CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C)C(=O)O 253502421 VALOYVHMTFOAOT-VLJVRVHUSA-N 573.683 2.936 30 50 KFEA C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O 253476137 AYUNIORJHRXIBJ-JDHGPBJTSA-N 585.698 2.538 30 50 KFEA biogenic,investigational C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 253502712 RPCYENFQQJKDTO-OFOBMMRMSA-N 550.652 2.600 30 50 KFEA C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 5295055 OFYIPMPVIBQYET-ROTLSHHCSA-N 512.324 2.978 30 50 KFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(OC)c(O)c2)=C(O)C1=O)c1ccc(OC)c(O)c1 218088806 JDUNHCWZXAZUJI-HOTGVXAUSA-N 556.520 2.885 30 50 KFEA biogenic C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC 100839311 NEIWSRZRSPMGNG-JAYSWQADSA-N 564.616 2.916 30 50 KFEA CC1(C)CC(=O)C(=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)NCCCN=[N+]=[N-])C(=O)C1 230492903 HUAWNOKWZYCBQA-LFERIPGTSA-N 695.884 2.787 30 50 KFEA CC1=C/C(=C(\c2cc(C)c(O)c(CN(C)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(CN(C)CC(=O)O)C1=O 102312457 FQELMACOLYJXDN-OOAXWGSJSA-N 584.647 2.737 30 50 KFEA Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O)cc1 108473823 BVDWOAPOABTRBJ-FQUZAXHOSA-N 526.563 2.911 30 50 KFEA Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1 575441282 AEHJPVCQXNLJCY-UHFFFAOYSA-N 652.800 2.565 30 50 KFEA C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C 257355069 KWDWBAISZWOAHD-YKZKPRROSA-N 767.010 2.954 30 50 KFEA Cc1ncc(S(=O)(=O)NC(=O)c2ccc(C#N)cc2)cc1C(=O)N1CCN(Cc2ccccc2)[C@@H](C)C1 1875342490 UGSLNPKRKKSCJN-IBGZPJMESA-N 517.611 2.727 30 50 KFEA COc1cc(-c2ccc(N/N=C3\C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1N/N=C1/C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O 195800290 PPTLBHXIEYOOGI-PIXQJZRNSA-N 904.892 2.815 30 50 KFEA COc1cc([C@@H](CC(=O)NCc2nc(N)n[nH]2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 824596266 OWAQPGUAJTXSDL-ZLLLFYEHSA-N 628.038 2.997 30 50 KFEA biogenic COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 2573688 OFHWVTKRTPNHHP-OAQYLSRUSA-N 525.583 2.653 30 50 KFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 98050329 PPMAQZBEBIFAEW-VWLOTQADSA-N 634.549 2.771 30 50 KFEA CO[C@H]1[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@@H](OC(C)=O)[C@H]1OC 257346879 CPMCFEFLJDDPET-HZQYTGSBSA-N 620.736 2.629 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C 1848443441 RVDNPLLAKYUXBI-NDPPGFCLSA-N 799.230 2.512 30 50 KFEA C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S1 59835413 LSXZCABEAROHRS-TUJXVDMFSA-N 552.613 2.959 30 50 KFEA Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)cc(CN(CC(=O)O)CC(=O)O)c1O 5015085 DHAYDAWXUHTHPV-UHFFFAOYSA-N 516.142 2.885 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 253502073 ZRRGVFNBIQCWFU-QAYFWNLJSA-N 550.652 2.600 30 50 KFEA COc1cccc2c1C(=O)[C@@H]1[C@H](O)[C@H]3[C@H](C[C@@](O)(/C(C)=N/N=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[C@H]3O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)[C@@H](O)[C@@H]1C2=O 252461719 NMRQTRXDJXMXSO-UCMQWEDISA-N 777.634 2.923 30 50 KFEA biogenic C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 1884218 NPPIXDOHAMFMSM-ULWNEYHBSA-N 573.627 2.635 30 50 KFEA CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/CC#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O 257361150 LWKAZUCECAEDKN-GPNKUSKISA-N 586.726 2.829 30 50 KFEA CS(=O)(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)OC[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 257347003 MBBLDWQNHWZAHE-FAWUNYRSSA-N 540.546 2.996 30 50 KFEA CCCCCCCCCCCCCCCCCCSCCO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 253609523 XUKCZBPRMWBCAV-KQNHSLSPSA-N 654.904 2.622 30 50 KFEA Cn1cc(/N=C2\S[C@H](CC(=O)NCc3ccc(C(=O)O)cc3)C(=O)N2C[C@@H]2CN(c3ccccc3)C(=O)O2)cn1 1875351020 ILRYIQVZWLSCRK-BMNDKDFESA-N 562.608 2.782 30 50 KFEA COc1ccc(OC[C@@H](O)Cn2c(N/N=C/C(Br)=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 102295433 LRDJWFHEOPQNIL-HNYVIZKXSA-N 583.443 2.716 30 50 KFEA CC[C@H](C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C)C(=O)O 253502807 YXDXMCGMVVZDHT-GMWBBKNCSA-N 573.683 2.936 30 50 KFEA CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 253506732 XACOXEFHYXIAPZ-XFMYRZGKSA-N 591.723 2.643 30 50 KFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2C[C@H](O)COc1ccc(Cl)cc1 5351550 URPJKUOIQVVTFZ-HWYIRHLISA-N 547.797 2.725 30 50 KFEA CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@@H]2C)O[C@H](C)C1=O 257358790 WKTYADJYYXFNGF-BFYPGNEHSA-N 727.889 2.688 30 50 KFEA CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C 245253595 IUPCWCLVECYZRV-VBZCNIFXSA-N 581.747 2.670 30 50 KFEA COc1ccc(S(=O)(=O)CCN/C(C)=C2/C(=O)C=C3OC4=C(C(=O)C(C)=C(O)/C4=C(\C)O)[C@]3(C)C2=O)cc1 409414622 YVPCJZVRFFMOCE-FBRKPZKISA-N 541.578 2.906 30 50 KFEA Cc1ccccc1OC[C@H](O)Cn1c(N/N=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C 101130796 GOVSYEBOZNZWPA-LDFMKJERSA-N 567.990 2.768 30 50 KFEA Cc1nc2n(n1)CC(=O)NCCCN(Cc1cccc(C#N)c1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772705020 OGWWUSXSRWNHEE-MVSFAKPFSA-N 598.752 2.801 30 50 KFEA C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 2709272 VFMOAFGDZSFZIY-UHFFFAOYSA-N 546.660 2.922 30 50 KFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 97969495 XLZVIHAQUOMHJP-QFIPXVFZSA-N 534.034 2.501 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NC[C@H](CC(=O)O)c5ccccc5)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 253503679 SUEVDGAUQVQWFG-DTPRPISLSA-N 596.721 2.960 30 50 KFEA biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCOc3ccc4c(c3)OCO4)C(=O)[C@@]12C 253402608 GMZHPIAQPXMELE-PGSXWIQSSA-N 507.495 2.966 30 50 KFEA biogenic COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c3c(c2)OCO3)=C(O)C1=O)c1cc(OC)c2c(c1)OCO2 218034534 VRBDFFRIBLXNRZ-HZPDHXFCSA-N 612.540 2.931 30 50 KFEA biogenic COc1cccc2c1C(=O)[C@H]1[C@H](C2=O)[C@@H](O)[C@H]2C[C@@](O)(/C(C)=N/N=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[C@@H](O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)[C@H]2[C@H]1O 252461722 NMRQTRXDJXMXSO-WDTGNRIZSA-N 777.634 2.923 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 253502714 RPCYENFQQJKDTO-ZFSZMHHCSA-N 550.652 2.600 30 50 KFEA Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 8897249 AINSWSRUDLGLJC-DEOSSOPVSA-N 517.542 2.999 30 50 KFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc3c(c2)OCCO3)=C(O)C1=O)c1ccc2c(c1)OCCO2 217949164 CCRBSYCGOZFJCO-ROUUACIJSA-N 580.542 2.999 30 50 KFEA biogenic C=CC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 2081021489 OCOPISHUWCHCIR-SJNYHQPYSA-N 573.727 2.837 30 50 KFEA CO[C@H]1C[C@@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@@H](OC(N)=O)C(C)=C[C@@H](C)[C@H]1OC)C2=O 254145366 MCAHMSDENAOJFZ-CFFUWGLASA-N 574.671 2.713 30 50 KFEA biogenic COc1cc2nc(C)n(CCN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)c(=O)c2cc1OC 253406030 IQURZTOZBZPVPD-VXUAEHAASA-N 589.601 2.894 30 50 KFEA biogenic CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O 169622451 YMCXGHLSVALICC-IKCRZPBRSA-N 949.848 2.586 30 50 KFEA COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 253503219 JYOBYKXWDWDTOD-WHCQCCPRSA-N 684.739 2.627 30 50 KFEA C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CN(C(=O)[C@]3(CC=C)CN(C(=O)OC(C)(C)C)CCO3)CC3(CC3)C2)c1 1875294487 UCDWFGXDDMGLTH-DJUQAAIZSA-N 602.754 2.844 30 50 KFEA O=C(CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 97945837 KFJXLDJJJJQTGL-UHFFFAOYSA-N 672.728 2.622 30 50 KFEA CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@H]3[C@@]2(C)CC1 253533453 KTYRLEPPWJJZSP-ZEOXHPPQSA-N 626.747 2.581 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 1772492440 LZCJFDGCDDYNIX-PXUDTMFKSA-N 579.690 2.953 30 50 KFEA CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253522777 RBWQCFLZMDHLPU-QKNJXMQOSA-N 603.665 2.757 30 50 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CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@H](O)C[C@]21C 257357812 QAEVJNCCRJTPEE-LQKAEFCMSA-N 513.400 2.840 30 50 KFEA COc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(OC)c2)ccc1N/N=C1/C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O 195806461 BGULJNMSWJQIEK-VDSHAQKISA-N 904.892 2.877 30 50 KFEA in-vitro Cc1ncc(S(=O)(=O)NC(=O)c2ccc(C#N)cc2)cc1C(=O)N1CCN(Cc2ccccc2)[C@H](C)C1 1875342491 UGSLNPKRKKSCJN-LJQANCHMSA-N 517.611 2.727 30 50 KFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 253501980 RFYYZFMOXYYAOI-OUTDPYJMSA-N 575.655 2.576 30 50 KFEA CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253533090 AIIRGQACJUSJNF-AHPVDIDCSA-N 504.624 2.592 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 253503808 XDXIGUCJSZNBRG-ZFSZMHHCSA-N 550.652 2.600 30 50 KFEA 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CCCC#C[C@@](C)(O)CN[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O 102321961 CTCHSIJLRUXWJU-WMLDXEAASA-N 557.166 2.741 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 253502072 ZRRGVFNBIQCWFU-OFOBMMRMSA-N 550.652 2.600 30 50 KFEA CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C)C(=O)O 253504175 SVMLVPRFQSDMBZ-AODDQDARSA-N 674.832 2.869 30 50 KFEA biogenic Cc1c(C)c(S(=O)(=O)NN/C=N/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 504017372 JGSWQWPPTBITSX-SFHVURJKSA-N 526.656 2.895 30 50 KFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2058617 KUXRRQROVZQUQQ-FEYWKWKCSA-N 515.591 2.710 30 50 KFEA CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O 84670646 LYLLLJJYBWLGHW-CIZVZKTGSA-N 564.980 2.799 30 50 KFEA in-vitro Cc1ccc(S(=O)(=O)N(CCCOS(C)(=O)=O)CCN(CCN(CCCOS(C)(=O)=O)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 150608586 HGYHDNAKJXDKMU-UHFFFAOYSA-N 838.083 2.717 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@H]1c1cccs1 16701255 FIFNBQNZKQVGGC-AGGMBTAESA-N 503.605 2.929 30 50 KFEA C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O 100014666 AYUNIORJHRXIBJ-TXHRRWQRSA-N 585.698 2.538 30 50 KFEA investigational C=CCOC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)OCC=C)[C@@](C)(O)C[C@]12NNC(=S)N2 245256963 USHMZOYLGMPHSA-MMEPBXMFSA-N 501.649 2.592 30 50 KFEA COc1c2c(cc3c1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N@@+](C)(CC(N)=O)CC3)OCO2 252441030 BQRIAQVUYDYWNH-QCBOHVIISA-O 513.578 2.626 30 50 KFEA biogenic CCn1c(SCC(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)nnc1-c1cc(C(F)(F)F)nn1C 13958382 LNUMZFVIMRQOPI-OAHLLOKOSA-N 503.404 2.617 30 50 KFEA COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(c3cc(C#N)ccn3)C[C@@H]1NC2=O 2356162250 DPOVPCQHDBGJOB-XZOQPEGZSA-N 531.544 2.566 30 50 KFEA COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3cc(C#N)c[nH]3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1 1772713830 TYUAAUBLYAGGTD-ARTVZPCDSA-N 739.874 2.630 30 50 KFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C(Br)/C=C/c1ccccc1)n2C[C@H](O)COc1ccccc1 5295471 LWNRSMZDOPBWIT-NOLJJPCHSA-N 539.390 2.697 30 50 KFEA CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C)C(=O)O 253506724 XACOXEFHYXIAPZ-JPPIGUSXSA-N 591.723 2.643 30 50 KFEA C=C1[C@@H](O)[C@@H]2C=CC[C@H](C)C(=O)[C@](C)(O)C=C[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 253679227 SDZRWUKZFQQKKV-DIPXFXJQSA-N 507.627 2.917 30 50 KFEA biogenic,in-vitro CC[C@H](C)[C@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccc(C#N)nc2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704319979 ZVFPYMCIMVIBCV-YBINWJFRSA-N 695.821 2.891 30 50 KFEA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 253503356 LSBAJWCLHNATOA-OQKVUGAESA-N 639.742 2.719 30 50 KFEA C=CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 2713952 ZVQGPIISLBRIRF-UHFFFAOYSA-N 505.651 2.541 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 253502011 UPZGIFPOHKVUEQ-OFOBMMRMSA-N 552.668 2.824 30 50 KFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(Br)cc2)cc1 19938924 HSMONJRKINRNDY-NRFANRHFSA-N 500.393 2.941 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 253505874 NLCKTSCVJVRAIX-MPBYERKASA-N 595.689 2.659 30 50 KFEA C=C1C[C@]23[C@H](O)[C@H]4[C@H]5[C@](C)(C=O)[C@@H](OC(C)=O)[C@H](OC(=O)c6ccccc6)[C@@H](OC(C)=O)[C@]56[C@@H]([C@@H]2[C@@H](OC(=O)c2ccccc2)[C@H]1[C@@H](OC(C)=O)[C@H]36)N4C 1772820506 XDDAEJYWWRYPIF-UJJJRXCHSA-N 741.790 2.933 30 50 KFEA COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C(O)C4=C(C)O)[C@@]3(C)C2=O)cc1 2083996738 YVPCJZVRFFMOCE-MHZLTWQESA-N 541.578 2.906 30 50 KFEA COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1OC 18168630 MEJRWAHIEUVLMP-MZNJEOGPSA-N 508.571 2.938 30 50 KFEA CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)NCC(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492373 ZTNURFNXCRKDQE-HSONZMSHSA-N 545.629 2.914 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C/N[C@@H](CCS(C)(=O)=O)c3nc(-c4ccccn4)no3)C(=O)C[C@@H]1C)C2=O 1772492900 QXCGXFQFSDSUCG-USXUQCFDSA-N 631.063 2.944 30 50 KFEA CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)C1=O 257358792 WKTYADJYYXFNGF-SWTHDTBASA-N 727.889 2.688 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 100837919 IZWFEXRPBFRDPI-LXYLXTGBSA-N 592.626 2.832 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 33633687 IZVWEBZHKMVWBE-NLZIUFDSSA-N 504.564 2.898 30 50 KFEA CC(=O)O[C@@H]1C[C@]23COC(=O)C=C(C)CCOC(=O)C=CC=CC(=O)O[C@@H]4C[C@@H](O[C@H]2C=C1C)[C@]1(CO1)[C@]43C 2332925074 SNYKMGDHCWLQEW-CIASKGODSA-N 542.581 2.662 30 50 KFEA C=CC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 253499101 OCOPISHUWCHCIR-LVVQEPAXSA-N 573.727 2.837 30 50 KFEA biogenic CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 97968468 PAIBXIFUICEITK-DEOSSOPVSA-N 545.658 2.874 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C(=O)C[C@H]1C)C2=O 824566713 BQIJWEHUKMPMPD-CADMBTAPSA-N 604.081 2.927 30 50 KFEA biogenic CC(C)c1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 98050322 LRJVEHKSSHKNEP-VWLOTQADSA-N 541.670 2.971 30 50 KFEA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccc(C#N)nc2)CCCCNC(=O)[C@@H](C)NC1=O 1704316965 DZXDITJCSZOVON-JHIPEVQNSA-N 665.795 2.882 30 50 KFEA COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C 8895877 MHKMITYDJKVZOY-QFIPXVFZSA-N 526.546 2.627 30 50 KFEA CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253533094 AIIRGQACJUSJNF-HEFKUCOYSA-N 504.624 2.592 30 50 KFEA biogenic CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=C2OC3=CC(=O)C(N[C@H]4[C@@H](O)C[C@@H](O)C[C@H]4C)=C(C)[C@H]3[C@H]21 2049399482 MPQJTWHYKMVSBD-FQBVWFEPSA-N 508.571 2.672 30 50 KFEA CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(F)cc1 8872034 FWZFEPXBLPCJQA-RDRPBHBLSA-N 551.579 2.748 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 253503551 RJEHFICEWKFKNX-SKXJCGSUSA-N 554.684 2.650 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 25540334 XJDZTQIZFNCFAA-XOYGFPHKSA-N 519.535 2.798 30 50 KFEA Cn1c(=O)c2c(nc(N/N=C3/C(=O)Nc4ccc(Br)cc43)n2Cc2cccc(Br)c2)n(C)c1=O 5295125 RGZVLPHHUNDDFW-UHFFFAOYSA-N 587.232 2.775 30 50 KFEA CCn1c(SCC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1 13958374 WIMGLCXHSLMUJC-HNNXBMFYSA-N 503.404 2.617 30 50 KFEA CC(C)C[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(C)C)C(=O)O 253504055 NHWZGIMDIXDYFH-CAKWXMKCSA-N 674.832 2.869 30 50 KFEA biogenic COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1OC 18120737 MEJRWAHIEUVLMP-OSPHWJPCSA-N 508.571 2.938 30 50 KFEA C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C 257355068 KWDWBAISZWOAHD-OZHKTPNFSA-N 767.010 2.954 30 50 KFEA CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(N(C)c3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]12 221544365 AHJCNTNLMQYJJX-IIDMSEBBSA-N 562.888 2.574 30 50 KFEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 2100533836 HOFTUDHUWMNKNJ-JLIJSXKNSA-N 550.663 2.896 30 50 KFEA COc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1-n1nnnc1-n1cccn1 824746088 TVMGTVZOZLDCEQ-YUFDSAJQSA-N 583.561 2.851 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 253503245 KLXRCIONDXDWCO-HPTAFLSLSA-N 621.731 2.879 30 50 KFEA biogenic C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 1772492348 HVVPPUPTQIHEMV-ZPFBENJCSA-N 517.619 2.731 30 50 KFEA C=C(C)[C@@H]1CC=C(CN2C[C@@H](n3nnc(C(=O)OC)c3C(=O)OC)C[C@H]2C(=O)NCc2ccco2)CC1 11974661 KLBALVPTAONOCM-DYXWJJEUSA-N 511.579 2.679 30 50 KFEA CC(=O)OC[C@H]1O[C@@H](SC2=C(S[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C(=O)c3c(O)c(C(C)(C)C)cc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 217359629 PWMWFOWSRFRPQK-WBUMXBAOSA-N 970.974 2.619 30 50 KFEA biogenic O=C(CCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 100008515 NMCTTZZPHFQEQB-UHFFFAOYSA-N 584.622 2.589 30 50 KFEA CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C 257356530 IUPCWCLVECYZRV-XGKOYMGUSA-N 581.747 2.670 30 50 KFEA C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 97950306 SDZRWUKZFQQKKV-ZVKUUTDASA-N 507.627 2.917 30 50 KFEA in-vitro CCCCC/C=C/C=C1/C(=O)C[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O 101794211 PJVSKAKTGJJITI-LBUYSFNNSA-N 623.769 2.819 30 50 KFEA in-vitro 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508.571 2.672 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CN[C@H](CCS(C)(=O)=O)c3nc(-c4ccccn4)no3)C(=O)C[C@@H]1C)C2=O 2084185345 QXCGXFQFSDSUCG-HQDCFFQKSA-N 631.063 2.944 30 50 KFEA C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 59611988 DBWVRQNLUXSMOI-LJQANCHMSA-N 526.575 2.884 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 253503565 ROQCYJKALZMEFU-QAYFWNLJSA-N 552.668 2.824 30 50 KFEA CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8386620 LSWZUIMQASIYFG-WPWMEQJKSA-N 595.573 2.998 30 50 KFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2071026 XSCLQOYGDJIDGC-MYXKAAJQSA-N 543.601 2.626 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253500209 ZNPMAJFFZNNVII-YDLUYRAJSA-N 500.592 2.730 30 50 KFEA biogenic CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)O 253502854 ZVHQVQOJWRLBNC-RORJTABVSA-N 575.699 2.728 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3c(CO)nc4ccccc43)C(=O)[C@@]12C 253402043 FZQHPIKTERZTHN-BSKIJULFSA-N 517.538 2.700 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 253503547 RJEHFICEWKFKNX-KZMVLIFASA-N 554.684 2.650 30 50 KFEA CN/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@@H](O)/C(=N\NC)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 5398885 FGORURFHVFUSJQ-IMGNNJGGSA-N 607.458 2.781 30 50 KFEA Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C 101130794 GOVSYEBOZNZWPA-IUTCHHKDSA-N 567.990 2.768 30 50 KFEA C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 253503085 DFRXHIAUDQUDMM-UKMAFNORSA-N 719.832 2.911 30 50 KFEA biogenic COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(O)c(OC)c2)=C(O)C1=O)c1cc(OC)c(O)c(OC)c1 218107318 UMLWQRCKHKRNRS-IYBDPMFKSA-N 616.572 2.902 30 50 KFEA biogenic COc1ccc(NC(=O)CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 253410455 NJOLNJOQWCPPMF-PGSXWIQSSA-N 506.511 2.806 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O 1772492508 OIFUSWZLCJYPAZ-CXDNDPHKSA-N 662.736 2.888 30 50 KFEA C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)C=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@H]1O 1772820489 SDZRWUKZFQQKKV-QRLBDWSKSA-N 507.627 2.917 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(-c4nnn(CCCC(=O)O)n4)ccc3O)C(=O)[C@@]12C 828512152 WLWWLZZEUXDCMS-BCMZQPROSA-N 589.561 2.905 30 50 KFEA biogenic CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1848443874 XQSIZZYMZMLQIG-WGAJCVFGSA-N 516.635 2.688 30 50 KFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1ccc3c(c1)n(C)c(=O)n3C)C2=O 824566997 HVGSAUCAYOHTSZ-SEOBPYHUSA-N 634.045 2.781 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 253503804 XDXIGUCJSZNBRG-OFOBMMRMSA-N 550.652 2.600 30 50 KFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2063879 XQPTVXCGVHIBHO-MYXKAAJQSA-N 545.617 2.718 30 50 KFEA CO[C@H]1C[C@@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@H](OC(N)=O)C(C)=C[C@@H](C)[C@H]1OC)C2=O 254145380 MCAHMSDENAOJFZ-YPXJAFFJSA-N 574.671 2.713 30 50 KFEA biogenic C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100720182 OWTWUTYIWKPQLV-XSZPGNIMSA-N 534.590 2.907 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 253506822 YJMJOHNBMDLHMO-BZGVHVTRSA-N 593.673 2.903 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 33534591 MRUCFGVQHOBARO-NLZIUFDSSA-N 506.580 2.990 30 50 KFEA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CN(c1ncccc1C#N)CCNC2=O 1857724611 KHWZCDLWSCJQDG-HXUWFJFHSA-N 566.622 2.727 30 50 KFEA COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 253503917 HDTGZBPEDNNDJK-VNCGWKBUSA-N 682.723 2.835 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253505398 KADOLKXSZIQGGJ-SQBFWJCUSA-N 585.742 2.777 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 253506832 YJMJOHNBMDLHMO-UICMFNCZSA-N 593.673 2.903 30 50 KFEA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2cccc(C#CC(C)(C)O)c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c1ccccc1 253504225 ATBUFJDZMRCVPQ-BMWFJILKSA-N 623.699 2.624 30 50 KFEA biogenic CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253506996 ZQLUAONXKBONOF-VDNCDIPISA-N 601.693 2.759 30 50 KFEA 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618.720 2.921 30 50 KFEA Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1 584905096 NDVQUNZCNAMROD-RZUBCFFCSA-N 523.659 2.531 30 50 KFEA in-vitro CSCC[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C)C(=O)O 253504038 NFFAFKACCGSCKL-SARNLUPDSA-N 692.872 2.576 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 253504521 DFQDPPOTXINHQE-BBCRPEPESA-N 599.721 2.896 30 50 KFEA CC(=O)O[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O 253506001 PHSBHTPVOGIRQM-FJEPRMEHSA-N 618.720 2.921 30 50 KFEA C=CC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 2081021490 OCOPISHUWCHCIR-URSQMKRBSA-N 573.727 2.837 30 50 KFEA 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620.736 2.629 30 50 KFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 97969496 XLZVIHAQUOMHJP-JOCHJYFZSA-N 534.034 2.501 30 50 KFEA COc1cc([C@H](CC(=O)NCCN=c2nc[nH]n2C)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 824596448 REMRYLQEDLSBBT-RPPAHSPXSA-N 656.092 2.759 30 50 KFEA biogenic COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cc(OC)c3c(c2)OCO3)=C(O)C1=O)c1cc(OC)c2c(c1)OCO2 218034691 VRBDFFRIBLXNRZ-HOTGVXAUSA-N 612.540 2.931 30 50 KFEA biogenic CS(=O)(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)OC[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 257347005 MBBLDWQNHWZAHE-LAWREARLSA-N 540.546 2.996 30 50 KFEA CC(C)(C)OC(=O)NCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 1772491527 IACALMMWQADCHJ-CLHXEYCDSA-N 517.619 2.633 30 50 KFEA O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 97945836 AMSAHSNOOQLQOU-UHFFFAOYSA-N 760.834 2.655 30 50 KFEA in-vitro 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C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1ccnc1 253502715 RYQGATQKZXBYNI-FCVZPYESSA-N 569.699 2.516 30 50 KFEA COc1c2c(cc3c1[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N@+](C)(CC(N)=O)CC3)OCO2 252441032 BQRIAQVUYDYWNH-XDCSYDRFSA-O 513.578 2.626 30 50 KFEA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCS(N)(=O)=O)c2cc(OC)c(OC)c(OC)c2)C(=O)C[C@H]1C 1848442816 KEIWQZMXWDXZAJ-JOIQHEEQSA-N 683.132 2.697 30 50 KFEA CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@H]5O[C@@H](O[C@@H]5C)[C@H](O)C(C)=CC(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1 2332918182 MCGWYAODOJPYQT-WNBFREDKSA-N 528.598 2.678 30 50 KFEA CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)ON1C(=O)CCC1=O 150338770 OOTFAHIVGAQXOL-LBPRGKRZSA-N 630.173 2.644 30 50 KFEA in-vitro C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1 252346946 KUOIOLIROJEQAC-YOAICWBASA-N 539.625 2.798 30 50 KFEA 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CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCNC(=O)NC3CCCCC3)C(=O)[C@@]12C 253406573 JBRVELUVZGVLQF-ZICGYBOYSA-N 511.575 2.790 30 50 KFEA biogenic CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H]1OC 255969606 DMUAPQTXSSNEDD-BXIYCVQESA-N 813.979 2.767 30 50 KFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc3c(c2)OCO3)=C(O)C1=O)c1ccc2c(c1)OCO2 218001671 FPVGIUUFMFAXBR-IYBDPMFKSA-N 552.488 2.914 30 50 KFEA biogenic CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 252429389 JSSYUFYKKJGNOD-MLROFFQUSA-N 553.564 2.618 30 50 KFEA CC(=O)O[C@@H]1C[C@]23COC(=O)C=C(C)CCOC(=O)C=CC=CC(=O)O[C@@H]4C[C@@H](O[C@@H]2C=C1C)[C@]1(CO1)[C@]43C 2332925076 SNYKMGDHCWLQEW-JZRDJZCTSA-N 542.581 2.662 30 50 KFEA C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C 257355066 KWDWBAISZWOAHD-BMDJNWIJSA-N 767.010 2.954 30 50 KFEA CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)O[C@H]2[C@@H]1C 253632891 IUPCWCLVECYZRV-KKFOQTHKSA-N 581.747 2.670 30 50 KFEA biogenic CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 242750510 ZPCCSZFPOXBNDL-NTVCAOFISA-N 885.102 2.896 30 50 KFEA in-man C=C(C)CNC(=O)[C@H](c1cccc2c1CCO2)N(CC1(C)OCCO1)C(=O)[C@H]1CCCN(S(=O)(=O)C(F)(F)F)C1 2325839548 XDZJADWOVNFDPW-AVRDEDQJSA-N 589.633 2.508 30 50 KFEA Cc1c(C)c(S(=O)(=O)/N=C(/N)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 15721597 CVFXPOKENLGCID-KRWDZBQOSA-N 526.656 2.676 30 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CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@@H]1C 245253596 IUPCWCLVECYZRV-XCHCGSMGSA-N 581.747 2.670 30 50 KFEA N#Cc1ccc(=N[C@@H]2CCCN(C(=O)c3sccc3S(=O)(=O)N3CCc4ccccc4C3)C2)[nH]c1 1875351090 KOHGYWOCBLZRJK-OAQYLSRUSA-N 507.641 2.900 30 50 KFEA CC(=O)O[C@H]1C[C@@]23C[C@@]24CC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 1775953484 XUJMHSCMPCZWOV-VYJVZVPESA-N 674.828 2.949 30 50 KFEA Cc1c(C)c(S(=O)(=O)/N=C(/N)NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)C2 15721600 CVFXPOKENLGCID-QGZVFWFLSA-N 526.656 2.676 30 50 KFEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(Br)cc2)cc1 19938922 HSMONJRKINRNDY-OAQYLSRUSA-N 500.393 2.941 30 50 KFEA COC(=O)COc1ccc([C@H](CC(=O)OC)C2=C(O)C(=O)C([C@H](CC(=O)OC)c3ccc(OCC(=O)OC)cc3)=C(O)C2=O)cc1 218028124 OIVKUWRPEJTSJP-SZPZYZBQSA-N 640.594 2.560 30 50 KFEA biogenic COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 8779439 QVQSAFSMHSVZJG-JOCHJYFZSA-N 500.548 2.914 30 50 KFEA C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C[C@]12C 85648292 AZCCJXYHOHKAIO-BYBOMPDFSA-N 752.983 2.564 30 50 KFEA C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 253534031 WYUHHNBNAWYJMG-DXBYJJBPSA-N 599.725 2.871 30 50 KFEA biogenic CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(Br)cc1 38152382 NANKJJDNBXYDCH-QFIPXVFZSA-N 578.485 2.610 30 50 KFEA COC(=O)[C@@H]1C(=O)/C(=C\Nc2ccc(N/C=C3\C(=O)CC(C)(C)[C@H](C(=O)OC)C3=O)cc2)C(=O)CC1(C)C 195803448 ZAGRNSCFOAKBED-JAPZNSLDSA-N 524.570 2.993 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)Nc3nc(C)cs3)C(=O)[C@@]12C 253412151 QALPSDCFRWMVHS-GCTXXEFPSA-N 511.556 2.952 30 50 KFEA biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C([C@H](CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c3cc(OC)c(OC)c(OC)c3)=C(O)C[C@H]1C)C2=O 1848443479 VQYQTALPUHMVTI-VBBTXLCZSA-N 710.154 2.566 30 50 KFEA COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc3c(c2)OCCO3)=C(O)C1=O)c1ccc2c(c1)OCCO2 217948995 CCRBSYCGOZFJCO-QZTJIDSGSA-N 580.542 2.999 30 50 KFEA biogenic C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 2838490 GRVGDHCTMUDYLI-UHFFFAOYSA-N 513.357 2.612 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc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biogenic,in-vitro CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492133 AIIRGQACJUSJNF-CVKCQTCSSA-N 504.624 2.592 30 50 KFEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492135 AIIRGQACJUSJNF-PVPDGVPHSA-N 504.624 2.592 30 50 KFEA CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C=C(C)[C@@H]1OC(N)=O 253666576 MCAHMSDENAOJFZ-GZENHHRXSA-N 574.671 2.713 30 50 KFEA biogenic,in-vitro C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1 254478957 LOYTWJIBXQKVSE-MBNIBHKUSA-N 668.696 2.532 30 50 KFEA biogenic COc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1-n1cnnn1 824745908 MZLALOHFEAXBCJ-CTSWPSOHSA-N 517.498 2.665 30 50 KFEA biogenic O=S(=O)(c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)N3CCOCC3)ccc1-2)N1CCOCC1 33358241 XZTXHTULNGFEGH-UHFFFAOYSA-N 568.677 2.573 30 50 KFEA CO[C@H](C)[C@H]1[C@@H]2[C@H](C[C@H]1C)[C@@H]1C[C@@H]3C=CC(O)=C4C(=O)N[C@@H](CCCNC(=O)C=CC[C@@H]3[C@@H]1[C@@H]1O[C@@H]12)C4=O 2332918137 IHWQOSNPTRXOEB-LGQSJUDBSA-N 524.658 2.851 30 50 KFEA CCO[P+](O)(OCC)/C(=C(/NC(=O)c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1 409415365 CQHJWGXETOXYOH-VSRNGQBXSA-O 521.552 2.916 30 50 KFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21 2059901 BCRWZOCBYBRYCK-SADKCHQCSA-N 505.983 2.964 30 50 KFEA COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(O)c(OC)c2)=C(O)C1=O)c1cc(OC)c(O)c(OC)c1 218107232 UMLWQRCKHKRNRS-HZPDHXFCSA-N 616.572 2.902 30 50 KFEA biogenic COc1ccc([C@@H](CC(=O)NC2CCN(c3ncccc3C#N)CC2)c2c(O)nc3ccccn3c2=O)cc1 2049511987 JZGUDGSOTWUKLY-HSZRJFAPSA-N 524.581 2.983 30 50 KFEA CSCC[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(=O)O 253506729 XACOXEFHYXIAPZ-UTGSJHMSSA-N 591.723 2.643 30 50 KFEA CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253533098 AIIRGQACJUSJNF-ROMWUXNSSA-N 504.624 2.592 30 50 KFEA biogenic C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 9007981 JLWNGFBKLDCPJK-XPCGLTFESA-N 506.580 2.990 30 50 KFEA CCOc1ccc(CNC(=S)N/N=C/c2ccc(O[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(OC)c2)cc1 1857525187 LMEYGSGIHMKOPL-BEBLPNHCSA-N 689.740 2.554 30 50 KFEA CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)CC=CC=C[C@@H](O[C@@H]2CC[C@@H](N(C)C)[C@H](C)O2)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O 1857790217 ZPCCSZFPOXBNDL-ZCNZKXSNSA-N 885.102 2.896 30 50 KFEA C=CCOC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)OCC=C)[C@](C)(O)C[C@]12NNC(=S)N2 245256964 USHMZOYLGMPHSA-OCMFYPDISA-N 501.649 2.592 30 50 KFEA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 253503366 LSBAJWCLHNATOA-SNPZGVHLSA-N 639.742 2.719 30 50 KFEA Cn1c(=O)c2c(nc(N/N=C3/C(=O)Nc4ccc(Br)cc43)n2Cc2ccccc2Cl)n(C)c1=O 96019828 STKRFUKMLXARHX-UHFFFAOYSA-N 542.781 2.666 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 253502315 OSYJQPDGJSDHNJ-UAQZYOBSSA-N 552.668 2.824 30 50 KFEA CO[C@H]1[C@H](O)[C@@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@]43O)C2)O[C@@H](C)[C@H]1O 1848443796 NYOVJCZRJINYSI-SNLIBFKPSA-N 560.684 2.927 30 50 KFEA CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 263586652 WNUPJIVMLXVYCG-SKHJKFGUSA-N 543.576 2.997 30 50 KFEA biogenic CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC 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C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C 96906142 MVWXLRYZCZSBKW-RXYGMQKRSA-N 516.631 2.654 30 50 KFEA COc1c2c(cc3c1[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)[N@@+](C)(CC(N)=O)CC3)OCO2 252441031 BQRIAQVUYDYWNH-WNSROMTISA-O 513.578 2.626 30 50 KFEA biogenic Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 150357549 SIKNYSIQTXQRSQ-UHFFFAOYSA-N 722.872 2.547 30 50 KFEA in-vitro COC(=O)c1ccc(NC(=O)CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 253412849 SFYUXZPREZIIKT-JVELKTRGSA-N 534.521 2.584 30 50 KFEA biogenic C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)cc1 17207067 RZPJQMULHMPJNZ-JOCHJYFZSA-N 500.573 2.726 30 50 KFEA C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C[C@]12C 255197520 AZCCJXYHOHKAIO-FOAPWNTHSA-N 752.983 2.564 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 33534590 MRUCFGVQHOBARO-WLGHQHAYSA-N 506.580 2.990 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c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c1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@](C)(Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)O 195819798 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C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 226259587 RBZFHZPRCFJKRC-IPJJNNNSSA-N 527.521 2.606 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NCCc3ccccc3)C(=O)[C@@]12C 253399595 DCVYVZLFALCFFL-HACONHBVSA-N 504.539 2.517 30 50 KFEA biogenic C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 1772492385 CBFHDXFEGKQLNJ-BTCJYIQYSA-N 543.613 2.749 30 50 KFEA COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 8779440 QVQSAFSMHSVZJG-QFIPXVFZSA-N 500.548 2.914 30 50 KFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 1884223 NPPIXDOHAMFMSM-ZCCPQQFYSA-N 573.627 2.635 30 50 KFEA CO[C@H]1[C@H](O)[C@@H](O[C@@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)[C@H](c5ccc(=O)oc5)CC[C@]43O)C2)O[C@@H](C)[C@H]1O 1848443797 NYOVJCZRJINYSI-YHCDXXEASA-N 560.684 2.927 30 50 KFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3cnc4ccccc4c3=O)C(=O)[C@@]12C 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CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cc(=O)n(-c4ccccc4)[nH]3)C(=O)[C@@]12C 253400153 DRBDQEPLMMHZSB-BSKIJULFSA-N 515.522 2.837 30 50 KFEA biogenic O=C1C(C2=c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3=C3C2=CC(=[N+]([O-])O)C=C3[N+](=O)[O-])=C(O)C1=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] 685944549 LVJXBKZYPMVYJU-UHFFFAOYSA-N 770.448 2.769 30 50 KFEA CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O 1772588263 ZPCCSZFPOXBNDL-GMWANRCVSA-N 885.102 2.896 30 50 KFEA Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1 575440703 QAXTZBHTNDEGSI-UHFFFAOYSA-N 829.012 2.631 30 50 KFEA CSCC[C@H](NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(C)C)C(=O)O 253504049 NFFAFKACCGSCKL-XHLQEYBBSA-N 692.872 2.576 30 50 KFEA biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 253506828 YJMJOHNBMDLHMO-QHDQOGBUSA-N 593.673 2.903 30 50 KFEA CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@@H]1C 257356528 IUPCWCLVECYZRV-IIJHBHJZSA-N 581.747 2.670 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 2677455 MAVASVDQGHOWER-ZCCPQQFYSA-N 555.612 2.793 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 253501934 QMBVEJCUARVHHU-JXVWNJQISA-N 568.667 2.600 30 50 KFEA COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(OC)c(O)c2)=C(O)C1=O)c1ccc(OC)c(O)c1 218088634 JDUNHCWZXAZUJI-HZPDHXFCSA-N 556.520 2.885 30 50 KFEA biogenic C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 253534029 WYUHHNBNAWYJMG-DCWQLRJUSA-N 599.725 2.871 30 50 KFEA biogenic C=CC(C)(C)OC[C@@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@@]3(C)C=C3[C@@H](COC)CC[C@@H]3[C@H](C)[C@@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O 253609909 KXTYBXCEQOANSX-ORVONVSTSA-N 680.832 2.608 30 50 KFEA CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 118917717 VJAKAZCKYRUDIB-FEUKDRPYSA-N 573.683 2.504 30 50 KFEA biogenic CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253522776 RBWQCFLZMDHLPU-OHJIUIRASA-N 603.665 2.757 30 50 KFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 100724388 HRMBXBPRKYRNQN-VWLOTQADSA-N 590.098 2.662 30 50 KFEA C=CC/N=C/[C@]12CC[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 253502279 OCOPISHUWCHCIR-DIUFPDGSSA-N 573.727 2.837 30 50 KFEA COc1cc([C@H](CC(=O)N2CCNC(=O)C2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1848442685 FNXQDPVYVAJSAK-JOIQHEEQSA-N 615.035 2.939 30 50 KFEA Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 201098945 BFOYNTMRQQIZSP-UHFFFAOYSA-N 855.031 2.597 30 50 KFEA in-vitro C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(=O)O 1772492345 HVVPPUPTQIHEMV-JAUQWJBASA-N 517.619 2.731 30 50 KFEA C[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(=O)O 253501569 HVVPPUPTQIHEMV-QTUVHENTSA-N 517.619 2.731 30 50 KFEA O=C(c1ccc(C(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)cc1)N1N=C(C(F)F)C[C@]1(O)C(F)F 8454999 AMQOGJPRQWLGHR-ROUUACIJSA-N 502.318 2.528 30 50 KFEA N#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21 8593139 YOHKCGGXEYBWGL-UHFFFAOYSA-N 502.552 2.970 30 50 KFEA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 253503361 LSBAJWCLHNATOA-POPYRZANSA-N 639.742 2.719 30 50 KFEA C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 9007982 JLWNGFBKLDCPJK-MGSPXPDISA-N 506.580 2.990 30 50 KFEA Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20025500 RIZIMAUAJTXEGN-DEOSSOPVSA-N 527.643 2.546 30 50 KFEA CCCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 98050301 UHYIBMMWRLDXQE-RUZDIDTESA-N 557.669 2.636 30 50 KFEA COC(=O)[C@@H]1C(=O)/C(=C/Nc2ccc(N/C=C3\C(=O)CC(C)(C)[C@H](C(=O)OC)C3=O)cc2)C(=O)CC1(C)C 100318962 ZAGRNSCFOAKBED-MDBDYUHZSA-N 524.570 2.993 30 50 KFEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 98050321 LRJVEHKSSHKNEP-RUZDIDTESA-N 541.670 2.971 30 50 KFEA C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 253503558 ROQCYJKALZMEFU-FCVZPYESSA-N 552.668 2.824 30 50 KFEA CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253506991 ZQLUAONXKBONOF-KFGKKUEGSA-N 601.693 2.759 30 50 KFEA COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 257198563 CJKRIXOGACCXAJ-NENXQUBFSA-N 530.662 2.777 30 50 KFEA biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccccc3Cc3nn[nH]n3)C(=O)[C@@]12C 828237930 DNXFFNAFKVPFIS-CTSWPSOHSA-N 501.499 2.785 30 50 KFEA biogenic COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253488083 WSRHHQCMLAXXNM-GKXGIOFZSA-N 615.720 2.848 30 50 KFEA NC(=S)N/N=C1\C[C@H](n2nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)n(N)c2=S)[C@H]2CO[C@H]1O2 257345212 PVVAXQAEUKPXFZ-GAUZMJTRSA-N 533.643 2.523 30 50 KFEA C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CN(C(=O)[C@]3(CC=C)CN(C(=O)OC(C)(C)C)CCO3)CC3(CC3)C2)c1 1875294488 UCDWFGXDDMGLTH-JHOBJCJYSA-N 602.754 2.844 30 50 KFEA CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O 1772492692 PEPJAXXSCUKYOD-SFTMBZEFSA-N 563.688 2.694 30 50 KFEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 252679743 QMBVEJCUARVHHU-LMCHALJWSA-N 568.667 2.600 30 50 KFEA biogenic CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H]1OC 255969613 DMUAPQTXSSNEDD-ZURTUXIHSA-N 813.979 2.767 30 50 KFEA C=CCc1cc(C(=O)N2CCCNC(=O)Cn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C2)ccc1OC 1772713066 BLMVCGKWHURHSZ-BOCWGRARSA-N 700.841 2.557 30 50 KFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 25540340 XJDZTQIZFNCFAA-YJADQXIJSA-N 519.535 2.798 30 50 KFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc3c(c2)OCO3)=C(O)C1=O)c1ccc2c(c1)OCO2 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