smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1OC 8779381 YGMWQYRYVNNLEB-HXUWFJFHSA-N 456.495 2.516 30 50 JFEA C=CCOc1ccccc1CN1CCc2c(C(=O)OC)c(OC[C@H]3CCCN(C)C3)cc(=O)n2CC1 12099812 DMZPWRWHLGHVOH-NRFANRHFSA-N 495.620 2.979 30 50 JFEA N#Cc1nc(-c2ccccc2)oc1N(Cc1ccco1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 1857799174 PXJOPUIFSLVZCW-UHFFFAOYSA-N 484.515 2.849 30 50 JFEA CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@@H](C(=O)OC)c1cccc(O)c1 1875327720 HXUWAQVHEFUGHY-GOSISDBHSA-N 463.284 2.834 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H](O)c3ccc(O)cc3)C(=O)[C@@]12C 253403388 HDJQLGFFHYCRBY-GWLSYYLCSA-N 479.485 2.597 30 50 JFEA biogenic CC[C@H](CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 253501537 ASLHXRONSASUAK-DRBMCIDESA-N 475.626 2.541 30 50 JFEA Cc1cc(=O)c(O)c(C2(CC(=O)NC3CCN(c4ncccc4C#N)CC3)CCSCC2)o1 1776111303 NBXQFZKCGVMKQR-UHFFFAOYSA-N 468.579 2.861 30 50 JFEA O=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C1/C(=O)Nc2ccc(Br)cc21 1209866 UYGKOSMFXNXGCJ-BUHFOSPRSA-N 464.322 2.720 30 50 JFEA CCOc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 4761737 GJHONMYJTILUHR-XWRIVVANSA-N 457.523 2.888 30 50 JFEA C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@]1(C)O[C@H]1C 245318948 XVGNCXGTKQLGAI-HJMOCXDYSA-N 458.463 2.815 30 50 JFEA biogenic,in-vitro C[C@@H]1O[C@@H]2O[C@](C)(C#N)O[C@@H]2[C@H](OC(=O)COc2ccccc2)[C@@H]1OC(=O)c1ccccc1 248058156 ZEHIAVWCEANTOE-DRDHMWBUSA-N 453.447 2.603 30 50 JFEA COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)cc1 1168446 VRNKTGGICZTDCK-VVOOWDFBSA-N 492.553 2.628 30 50 JFEA CCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N\Nc1cc(OC)c(OC)cc1C(=O)OC 12285138 MKLPUIARVOOWAQ-ITYLOYPMSA-N 497.504 2.898 30 50 JFEA CCOC(=O)c1c(CN2CCN(CC#N)CC2)oc2cc(Br)c(OC(C)=O)cc12 19857056 JZUAKGJNSOIVRG-UHFFFAOYSA-N 464.316 2.938 30 50 JFEA Cc1cscc1C(=O)N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325897365 VHDBJCKCGBSBST-JOCHJYFZSA-N 475.570 2.721 30 50 JFEA C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 9261765 CDIKUXCTATYMQF-FQEVSTJZSA-N 481.578 2.975 30 50 JFEA COC(=O)[C@H](CSCc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 12417338 PHDSYUYLTAHWDI-IBGZPJMESA-N 494.598 2.992 30 50 JFEA C=CCOc1cccc(C(=O)N2CC(=O)N(CCC(=O)OC)C[C@H](OCc3cccc(OC)c3)C2)c1 14742516 XBSQGCSRRYZQGH-DEOSSOPVSA-N 496.560 2.693 30 50 JFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 20561442 CNDJODCFGSDQDQ-GCKAQTDUSA-N 473.522 2.976 30 50 JFEA C[C@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 257173472 OLTUSUQAQZSEMW-UAVDHNJCSA-N 462.587 2.633 30 50 JFEA Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2Cc2cccc3ccccc23)n(C)c1=O 25783808 ZKMBFEOYDOLFCR-VULFUBBASA-N 483.488 2.989 30 50 JFEA C=CCN(CC=C)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12034642 ZFGKIWVROYOLIV-NRFANRHFSA-N 467.541 2.953 30 50 JFEA O=S(=O)(O)c1ccc(NN=C2CCC(=NNc3ccc(S(=O)(=O)O)cc3)CC2)cc1 9035648 IRCJZTHOFPXUIW-UHFFFAOYSA-N 452.514 2.990 30 50 JFEA COc1ccc(/C=C2\NC(=O)/C(=N\S(=O)(=O)c3ccc(NC(C)=O)cc3)S2)cc1OC 19595424 YGIYCZBOURZNPF-RAVUSLCOSA-N 461.521 2.611 30 50 JFEA O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21 76945177 VDABVNMGKGUPEY-UHFFFAOYSA-N 473.393 2.887 30 50 JFEA in-vitro Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Br)cc1)n2CCOc1ccccc1 5356322 BPYQOCSVRJWAQS-YDZHTSKRSA-N 483.326 2.711 30 50 JFEA CC(=O)N[C@H](C(=O)N[C@H](CNC(=O)[C@@H]1[C@H](C#N)C1(C)C)c1ccccc1F)c1ccccc1 2325877291 NXZWFVPEDZXQEC-FKVLARQCSA-N 450.514 2.772 30 50 JFEA CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 208353462 QCGPEHGDCGUQPC-UHFFFAOYSA-N 466.409 2.617 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 4765926 RQIGHGYBKMDHIW-WHIIXXIBSA-N 473.522 2.506 30 50 JFEA C=C(C)[C@@H]1CC=C(CN2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2ccco2)CC1 14990240 PTKDKGDBXHREGR-DXIQSLLYSA-N 453.543 2.892 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 4787583 DCINNQZENLZGPP-BAXPTACRSA-N 493.940 2.857 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 35087352 VSJZTLKEAVEALE-MMACOIQUSA-N 457.523 2.888 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)c(O)c1 12320115 PJNZPOURSDCNPX-XDCJIHQESA-N 487.549 2.982 30 50 JFEA CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)cc1 751090998 PMGVELFZRIITRZ-IMRQLAEWSA-N 493.471 2.746 30 50 JFEA Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 8859459 DHALZBQVKROERD-IBGZPJMESA-N 486.550 2.969 30 50 JFEA C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)cc2OC)C(=O)N1/N=C/c1ccccn1 229871248 KUSOAJYGDNKRQG-VRPMQUHLSA-N 453.524 2.948 30 50 JFEA O=C1[C@H]2[C@@H](C(=O)N1O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254815826 HKYAEOQMEFVNMJ-FJPHYMEISA-N 453.920 2.836 30 50 JFEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C 253534189 JYPMSJITQKQQAN-GDMLKGSYSA-N 458.551 2.945 30 50 JFEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21 2188748 MXKWZTHNLYUULM-UHFFFAOYSA-N 454.537 2.544 30 50 JFEA CCCCN/C(O)=N/S(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3nonc23)cc1 22589851 PQEHMRPJOSVODG-UHFFFAOYSA-N 479.431 2.775 30 50 JFEA C#CCOc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC 15945707 WFJOAHJSUNFBHD-GDNBJRDFSA-N 474.254 2.773 30 50 JFEA CCCCCCCC(=O)N[C@@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 100497475 FFIUNKWFNFHNLV-AAEUAGOBSA-N 466.884 2.811 30 50 JFEA COc1cc(/C=N/NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 8690472 FVDYLAUVYKMISU-LCHFAGMQSA-N 462.528 2.570 30 50 JFEA aggregator C=CCOc1ccccc1CN1CCc2nnc([C@@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1 12148915 QNKBLAUYAPDYDS-REWPJTCUSA-N 453.587 2.751 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 35898274 ZJHLMHRYKWRQKJ-JEWAVWJGSA-N 487.549 2.897 30 50 JFEA COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)nc(OC)n1 100374222 CKQYYYHWWAFTPA-KTKRTIGZSA-N 484.490 2.832 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(Cl)cc2)cc1 19885691 FZXCHFXTPYCEQB-OAQYLSRUSA-N 455.942 2.832 30 50 JFEA COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 1436568 LQVQZWVWGLBZIN-IBGZPJMESA-N 487.965 2.942 30 50 JFEA CC[C@H](CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 253501538 ASLHXRONSASUAK-IOHVEXGZSA-N 475.626 2.541 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 4762259 AOQPAJRZSLJZRN-WHIIXXIBSA-N 473.522 2.506 30 50 JFEA COc1ccccc1-n1c(=O)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c2c(C)cc(C)nc21 20353611 CGNKPJIEJQCSSU-UHFFFAOYSA-N 455.474 2.683 30 50 JFEA Cc1ccc(N2CCN(C[C@@H](O)Cn3c4ccccc4n4c(=O)cc(C)c(C#N)c34)CC2)cc1 20478368 OEISZUVVAYNVBQ-JOCHJYFZSA-N 455.562 2.926 30 50 JFEA COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(COc3ccccc3C(N)=O)c2)cc1 32575544 XFXYOQDXDDFEDB-QFEZKATASA-N 469.519 2.694 30 50 JFEA Cc1c(C(=O)[C@H](C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnn1-c1ccccc1 918488006 ZETRJBKSEPLNPS-NRFANRHFSA-N 492.561 2.712 30 50 JFEA COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)c(OC)c1 1186883 JKRRSNXFOMMYQP-IYMWYRQMSA-N 450.516 2.547 30 50 JFEA COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc(OC)c1OC 1171951 GBPKKRCFWCQEJS-BYWZACNXSA-N 456.524 2.971 30 50 JFEA C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n32)cc1 2189747 VRJMWHCNATYASE-USUABIMMSA-N 495.513 2.864 30 50 JFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCO2 15837194 RYMPVNVJXYTEPA-OAQYLSRUSA-N 470.909 2.979 30 50 JFEA C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2 2992789 WIOIZGVDAZBNQS-FVIVVMBBSA-N 488.565 2.819 30 50 JFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 9124635 HVHYQOLKYHVEEU-FQEVSTJZSA-N 457.479 2.946 30 50 JFEA CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OCC 1421113 WHUPKHRAIQFTMT-UHFFFAOYSA-N 459.524 2.629 30 50 JFEA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2 14743953 OGCHXRFDIUCINF-UHFFFAOYSA-N 490.604 2.649 30 50 JFEA COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 17196860 CETJHPDEKHSOBQ-XDHUDOTRSA-N 478.545 2.929 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCC(=O)O)C(=O)[C@]12C 253412090 PVAOTRLYHPZCMC-SKELBMGJSA-N 457.479 2.803 30 50 JFEA biogenic C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 19812198 BDNQLCMWCGBXPI-UHFFFAOYSA-N 488.563 2.910 30 50 JFEA CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O 4766772 CTBVQIHJBOGZKB-JBZDTAIVSA-N 473.522 2.594 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 906657 IEJBCGUUNWDAOC-QHCPKHFHSA-N 482.533 2.623 30 50 JFEA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(I)c(OCC#N)c(OCC)c1 8444344 OHBCNQVUGPEUGT-HNNXBMFYSA-N 485.278 2.783 30 50 JFEA C=C(C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 29049082 OQDKHYZVFZGSRC-DWJOQFFMSA-N 476.654 2.905 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 34881575 AOIYIOVQXBVVHO-ZFGLAFRWSA-N 487.549 2.984 30 50 JFEA COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 8779485 PIFVZHWQLZPTMU-HXUWFJFHSA-N 488.562 2.684 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2 8833942 AJRMFXCHPMGSTN-QFIPXVFZSA-N 495.488 2.624 30 50 JFEA COc1ccc(CNC(=O)c2ccc(Cl)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 15941325 JWDNCRARFIGCNJ-ROUUACIJSA-N 465.984 2.768 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)c(O)c1 239174149 PJNZPOURSDCNPX-PRPYNDMISA-N 487.549 2.982 30 50 JFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cccc(O)c2)=C(O)C1=O)c1cccc(O)c1 218039573 XTPRZEIHWSLCNG-ROUUACIJSA-N 496.468 2.867 30 50 JFEA biogenic Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 1712418 KPFDKWNWYAXRNJ-PMACEKPBSA-N 470.565 2.934 30 50 JFEA biogenic NC(=S)N/N=C(\C(=O)Nc1cc(Cl)c(Cl)cc1Cl)[C@H]1C(=O)N(c2ccccc2)N=C1N 102308693 AYYGMKCQNZAQBQ-PTWUNYSCSA-N 498.783 2.710 30 50 JFEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 18178337 YOZAHOFVSPISBL-WAIKUNEKSA-N 493.516 2.829 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1O 105214502 DFTBQLZDRWIIJD-MQRJGYPBSA-N 452.248 2.537 30 50 JFEA C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCNCC2)cc1 22809849 CEEMCFAATZFGNA-XMMPIXPASA-N 477.561 2.744 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 118919237 WJOHZNCJWYWUJD-YGCNPQADSA-N 494.531 2.938 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc2c(c1)OCO2 239174027 PDRSTMYNXAPFRQ-PRPYNDMISA-N 485.533 2.997 30 50 JFEA CC[C@H](C)[C@H](N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)C(=O)OC 263585236 GOJWCCCYORPUGI-YHZGSPRCSA-N 471.506 2.746 30 50 JFEA biogenic CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C 263635674 VOBDXTSTTMAKHK-ZNONHZOBSA-N 476.541 2.990 30 50 JFEA O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)CC5CCCC5)CC4)cccc3C2=O)C(=O)N1 2325897421 WLTDRINUMNIYFC-HSZRJFAPSA-N 461.562 2.618 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1OC 8892522 MZXAVBNDWWPWNX-JOCHJYFZSA-N 470.497 2.753 30 50 JFEA CC(C)N1C[C@H](OCc2ccc(F)cc2)CN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC1=O 14530914 MBQQLKLKLWROFO-OAQYLSRUSA-N 456.514 2.819 30 50 JFEA CC(C)(O)C#Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)o1 14538264 PKUDIUWNZBWILK-HSZRJFAPSA-N 479.577 3.000 30 50 JFEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20136316 VLQYKHPAFNABAA-JOCHJYFZSA-N 470.497 2.753 30 50 JFEA CCCCCCn1c(N/N=C2\C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C 8926208 JTGAAYANQKYVAK-UHFFFAOYSA-N 488.346 2.534 30 50 JFEA CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@@]12C 257349115 LPJFOLFEQDXASW-OZQXFYPKSA-N 476.566 2.897 30 50 JFEA [N-]=[N+]=Nc1ccc(C(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325820713 ONVPZMXPSUUBNN-GOSISDBHSA-N 489.492 2.652 30 50 JFEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)c1 9177787 WDHNLURGNAVWRS-XMMPIXPASA-N 496.560 2.931 30 50 JFEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](CO)NC(=O)c1ccccc1 16393430 LMGAMOHLDGWDIJ-IBGZPJMESA-N 452.536 2.911 30 50 JFEA CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(C)c2cc(Br)c(OC(C)=O)cc12 22828621 KNHANTNFXPHKIJ-UHFFFAOYSA-N 477.359 2.684 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 13617591 XSDOEXXPBRKKRX-QFIPXVFZSA-N 481.505 2.822 30 50 JFEA COc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(I)c1O 1499647 PIMYWGBFPZEHMH-QGMBQPNBSA-N 452.256 2.590 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)c(OC)c1 239235470 WARRYKJXSVMSHX-PRPYNDMISA-N 487.549 2.982 30 50 JFEA C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCC3 2831028 UKECPWJOAXOHHG-UHFFFAOYSA-N 476.605 2.511 30 50 JFEA COc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1Cl 13550415 IWXLFYKZZRICSE-MFKUBSTISA-N 499.959 2.913 30 50 JFEA C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)C1(c3ccccc3)CC1)C2 12218396 BZJWZLLRBYKFPP-UHFFFAOYSA-N 460.577 2.616 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 13552278 ZFDQDAMYFGDQGG-JOCHJYFZSA-N 481.505 2.822 30 50 JFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1F 19883248 WWPNMJNLKYLLIT-NRFANRHFSA-N 489.569 2.606 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 20395847 FMUVUXYZCIMLHG-CYFNAFFESA-N 472.494 2.706 30 50 JFEA CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 71770645 UIOSOCGVAAMZQW-PINAFAOVSA-N 454.510 2.591 30 50 JFEA Cc1ccc(NS(=O)(=O)CCNC(=O)N=c2ccn(-c3ccc(C#N)cc3Cl)[nH]2)cc1F 2325852774 SFXWSPJNMWPVAR-UHFFFAOYSA-N 476.921 2.830 30 50 JFEA CC[C@@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1sc2c(c1C#N)CCCC2 2783549 YYEYNQNCYWLOID-QGZVFWFLSA-N 451.504 2.988 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc2c(c1)OCO2 12319981 PDRSTMYNXAPFRQ-XDCJIHQESA-N 485.533 2.997 30 50 JFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2 14741486 DQLOQVFEWYPALO-HXUWFJFHSA-N 470.017 2.862 30 50 JFEA CN(Cc1cn([C@@H](C(=O)N[C@@H]2CCc3sccc3C2=O)C(C)(C)C)nn1)c1cnc(C#N)cn1 2325850954 LVZNDFCSXYSNLC-UTKZUKDTSA-N 478.582 2.539 30 50 JFEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](CO)NC(=O)c1ccccc1 2869412 LMGAMOHLDGWDIJ-LJQANCHMSA-N 452.536 2.911 30 50 JFEA COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)c1OC 20193177 SKRVLZYXMOTLRB-FQEVSTJZSA-N 454.479 2.572 30 50 JFEA CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 71788210 NCFVVSXVXQRYFS-KRWDZBQOSA-N 477.514 2.584 30 50 JFEA in-vitro C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1c(F)cccc1Cl)C2 11910387 PFIKIZICHMSYEN-UHFFFAOYSA-N 486.974 2.919 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 33782074 AFIOBPIOKYHVCJ-DYHNYNMBSA-N 471.506 2.608 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 252679970 UFLLAIAWPSWXOC-YSBULBLGSA-N 489.613 2.518 30 50 JFEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O 4763654 DYMIYPIGNVLNED-DYHNYNMBSA-N 481.501 2.596 30 50 JFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1 12467656 INXGLCMELOFKEC-HXUWFJFHSA-N 467.503 2.703 30 50 JFEA C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cccc(OCc2ccccc2)c1 9296487 OEVWGUGKGAOLAU-NLRVBDNBSA-N 475.553 2.570 30 50 JFEA O=C1/C(=N/Nc2ccc(S(=O)(=O)O)c3ccccc23)C=C(S(=O)(=O)O)c2ccccc21 20232777 AWSKACICDGMHRL-OQKWZONESA-N 458.473 2.980 30 50 JFEA CC(=O)N[C@H](C(=O)N[C@@H](CNC(=O)[C@@H]1[C@H](C#N)C1(C)C)c1ccccc1F)c1ccccc1 2325877293 NXZWFVPEDZXQEC-QESAQDPVSA-N 450.514 2.772 30 50 JFEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2cnc(C(F)(F)F)s2)c1 1875350398 LEVGZSQXDAISBU-UHFFFAOYSA-N 454.249 2.844 30 50 JFEA CC1(C)OB(c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2)OC1(C)C 169794293 ZTLVDQRYPZNBJK-UHFFFAOYSA-N 463.796 2.545 30 50 JFEA in-vitro COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)cc1 17137653 ZYYADJMFEYBBPM-LJQANCHMSA-N 478.954 2.815 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 20169191 AFIOBPIOKYHVCJ-DRWCTHJISA-N 471.506 2.608 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OC 101358997 ROZDEKYFYBLPDL-SVSZDKMXSA-N 466.275 2.840 30 50 JFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 33734415 CNDJODCFGSDQDQ-LIUKBUMOSA-N 473.522 2.976 30 50 JFEA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 14976663 KNJOUCHRFVFEET-SFHVURJKSA-N 474.627 2.567 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 4787597 DCINNQZENLZGPP-JPJOULJCSA-N 493.940 2.857 30 50 JFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2 14748471 VMJFZFGQOXZGSU-JOCHJYFZSA-N 464.610 2.737 30 50 JFEA C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(N=c3ccc(C#N)c[nH]3)cc2)CC1 1875387186 SPXYUWDLKNMYPX-UHFFFAOYSA-N 473.558 2.805 30 50 JFEA COc1nc(C#N)ccc1NC(=O)[C@@H](CCS(C)(=O)=O)Cc1cccc(Br)c1 2325862067 IBYGQYIZECYLED-AWEZNQCLSA-N 466.357 2.956 30 50 JFEA N#Cc1cccc(C(=O)N2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CCC2)c2ccccc24)c1 2356134676 XRJKPRIFDAGOFZ-SSLSWHBASA-N 497.599 2.637 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 4787135 PAZGABQQAFMYLM-DRWCTHJISA-N 473.522 2.506 30 50 JFEA C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1cccc(OCCO)c1)CC2 11911090 WBDJVXHFJFPVTR-SXOMAYOGSA-N 480.605 2.980 30 50 JFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCc3cnc[nH]3)C(=O)C[C@H]1C)C2=O 1857526553 LRRRXYDUBJACRV-CFAYHKPKSA-N 473.913 2.679 30 50 JFEA C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]3(C)[C@H]2CC1 2332925137 RLPPDSMWVQJBFB-SCYGBQMFSA-N 450.616 2.937 30 50 JFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 8871819 JQGVRZKOTSRGFM-NRFANRHFSA-N 451.479 2.814 30 50 JFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)CC2)C1=O 11963659 FFTQOLIJSKLLKM-RUZDIDTESA-N 467.570 2.654 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 19723400 AOIYIOVQXBVVHO-OTPBECDQSA-N 487.549 2.984 30 50 JFEA Cn1c(=O)c2c(nc(N/N=C/c3ccccc3O)n2Cc2cccc3ccccc23)n(C)c1=O 25783550 UDNNGTOZUQEYND-VULFUBBASA-N 454.490 2.787 30 50 JFEA C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C1=O 2986547 UHVOWZYQUQXMKO-MDWZMJQESA-N 487.271 2.823 30 50 JFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1 8739575 GNQAQIOBYWFNNG-JOCHJYFZSA-N 451.523 2.779 30 50 JFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)CC2)C1=O 11963655 FFTQOLIJSKLLKM-VWLOTQADSA-N 467.570 2.654 30 50 JFEA CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 221544002 AJSNFODMFXEQAY-GPMSIDNRSA-N 498.413 2.679 30 50 JFEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492178 MAPFPOBNGDJZDM-LMADTHQYSA-N 460.571 2.843 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)ccc1OC 4765953 RQIGHGYBKMDHIW-NQZBTDCJSA-N 473.522 2.506 30 50 JFEA O=C1Nc2ccccc2C1=NNc1nc(=Nc2ccc3ccccc3c2)nc(N2CCOCC2)[nH]1 334161179 VSXAXKGAPSMBOX-UHFFFAOYSA-N 466.505 2.795 30 50 JFEA CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c1C 8860088 OSKUFROUKFPIMP-QFIPXVFZSA-N 496.564 2.504 30 50 JFEA C=CCNC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 217968519 FJYVYWVPVNYQDD-IBGZPJMESA-N 481.549 2.577 30 50 JFEA biogenic Cc1cscc1C(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325897366 VHDBJCKCGBSBST-QFIPXVFZSA-N 475.570 2.721 30 50 JFEA Cc1nc(NC(=O)NC(=O)C(C)C)sc1C(/C=C/c1ccc([N+](=O)[O-])cc1)=N/NC(N)=S 25574973 UDWPRUNYJQEBGQ-XWJCGCQVSA-N 475.556 2.915 30 50 JFEA CCCn1c(=O)nc(O)c2c1nc(-c1ccc(N(CC)CCC#N)cc1C)n2CCN1CCOCC1 2325702941 AAPPHAXEEKXPDK-UHFFFAOYSA-N 493.612 2.756 30 50 JFEA COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 13426789 QSQYUWPQYODATJ-NRFANRHFSA-N 456.495 2.597 30 50 JFEA CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 153256643 WDHSBASYULCSAT-GODMXTHDSA-N 486.605 2.514 30 50 JFEA biogenic CC[C@H](CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118929567 ASLHXRONSASUAK-BEOKPIAHSA-N 475.626 2.541 30 50 JFEA CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C#Cc3ccccc3)CC2)C1=O 12149124 CZRFHRDXWAWMIF-LJAQVGFWSA-N 486.616 2.762 30 50 JFEA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 12412440 RRIQGGLIJPCBAA-YOKWNPFVSA-N 489.553 2.687 30 50 JFEA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3ccc(OCC#N)cc3)[C@@H]42)cc1 252430879 PNHQYAARBFXBNH-YPFPNKMGSA-N 471.469 2.689 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 33782073 AFIOBPIOKYHVCJ-WHIIXXIBSA-N 471.506 2.608 30 50 JFEA CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4764071 HUTWLTKAGAWUQW-ONTRVFCTSA-N 457.523 2.888 30 50 JFEA C#Cc1cncc(C(=O)N2CCC3(CC2)CN(C(=O)[C@H]2CCC[C@H]2O)Cc2ccccc2O3)c1 1875361070 PDHPYOSGGHVEQK-XZOQPEGZSA-N 459.546 2.620 30 50 JFEA Cc1ccc(N2CCN(C[C@H](O)Cn3c4ccccc4n4c(=O)cc(C)c(C#N)c34)CC2)cc1 20478372 OEISZUVVAYNVBQ-QFIPXVFZSA-N 455.562 2.926 30 50 JFEA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(C(=O)C#Cc1ccccc1)CC2 12167661 XFKQIDDYGCCUNB-UHFFFAOYSA-N 462.527 2.712 30 50 JFEA COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)OCO3)C1 252441445 WDCOVTZGGYQYCJ-KXZPLDGJSA-N 469.470 2.904 30 50 JFEA biogenic C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@]34C(=O)N(C)c3ccccc34)ccc2O1 170598254 CCRFDBPSCOXETI-ZAPUSCAOSA-N 474.513 2.898 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccc2c(c1)OCO2 6143617 DOYHOTAQGSUTLQ-FQEVSTJZSA-N 456.520 2.777 30 50 JFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O 14988451 XGQMFUUJKPRISD-UHFFFAOYSA-N 454.596 2.899 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 1819485 AWUZQZARCPNVDK-FNGUVFISSA-N 450.516 2.874 30 50 JFEA COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCCN1CCOCC1 19792342 OTIAEODEAKDHEB-XIEYBQDHSA-N 469.563 2.872 30 50 JFEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)C1=O 11880747 AJOLUUPBVQXHEG-MHZLTWQESA-N 473.577 2.697 30 50 JFEA C=CCn1c(=O)c(C(=O)NCc2ccc(OC)c(OC)c2)c(O)c2cc(OC)c(OC)cc21 170624607 RIQBUFPURSPDII-UHFFFAOYSA-N 454.479 2.858 30 50 JFEA C[C@]1(NC(=S)Nc2ccc(NC(=S)N[C@]3(C)CC[S@@+](=O)(O)C3)cc2)CC[S@@+](=O)(O)C1 334158970 NBBVPFPDYKNTIQ-HDICACEKSA-R 492.714 2.529 30 50 JFEA CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC=C2C3=C/C(=N\O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 1772492270 NISNRXHXSLWTHW-FJMNJASHSA-N 477.642 2.920 30 50 JFEA CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@@]4(C)[C@@H]3CC[C@]21C 253501595 MAPFPOBNGDJZDM-UMHLLTOWSA-N 460.571 2.843 30 50 JFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 728065 XNSGNCPQOKPOER-OAQYLSRUSA-N 478.530 2.505 30 50 JFEA C=CCOc1cccc(C(=O)N2CCc3c(C(=O)OC)c(OCc4ccccn4)cc(=O)n3CC2)c1 11912913 LNDIRDOFRRKGLQ-UHFFFAOYSA-N 489.528 2.872 30 50 JFEA C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1ccccc1Cl)C2 14991427 UEWBYVOAXWGPCU-UHFFFAOYSA-N 468.984 2.780 30 50 JFEA COc1c2c(cc3c1[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@@+](C)(CC(N)=O)CC3)OCO2 247691968 WPYCUHCFLWDFDL-OOWIMERYSA-O 488.564 2.859 30 50 JFEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 13582074 XIGXFWSVXLDBSA-QFIPXVFZSA-N 481.505 2.822 30 50 JFEA COC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)C1=O 15229695 RJDGRRQIWLPQAW-LZYBPNLTSA-N 478.288 2.802 30 50 JFEA COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 33929479 LOFOBVJIQOOKPY-VULFUBBASA-N 466.929 2.980 30 50 JFEA C[C@@H]1CN(C(=O)[C@H]2COc3ccccc3O2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 136872205 GLKZHKPLCDJVSS-CNGABWEESA-N 461.565 2.728 30 50 JFEA C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3 1811348 VFGXLFIRGCNKSK-UHFFFAOYSA-N 490.632 2.901 30 50 JFEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 8743798 QCSAHAMUOQZMQY-HSZRJFAPSA-N 463.534 2.947 30 50 JFEA CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(O)c2)cc1 17058665 CRMCNWWBFKISEE-OAQYLSRUSA-N 488.562 2.647 30 50 JFEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 8438548 BUNCMOREHSPNGQ-HSZRJFAPSA-N 466.534 2.923 30 50 JFEA COC(=O)c1ccc(CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)o1 253402319 GGXMFGFDSUPNSU-JHSVMATKSA-N 481.457 2.738 30 50 JFEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 8740989 BJTHYTPYFXQCHT-JOCHJYFZSA-N 481.505 2.904 30 50 JFEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(I)c1O 100182649 AIRTUDLJZBLOBJ-BLGMEHLJSA-N 466.275 2.927 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1 35898352 PTGJRCWJYMIUCT-MMACOIQUSA-N 457.523 2.975 30 50 JFEA O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 5809445 WKICHCKLCBACCD-HIFRSBDPSA-N 454.178 2.966 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccc2c(c1)OCO2 6143616 DOYHOTAQGSUTLQ-HXUWFJFHSA-N 456.520 2.777 30 50 JFEA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 12412441 RRIQGGLIJPCBAA-NWKGEQBZSA-N 489.553 2.687 30 50 JFEA COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1OC 19958284 ROTCFIAJXRVCOZ-NRFANRHFSA-N 470.497 2.753 30 50 JFEA CC(=O)O[C@@H]1CC[C@]2(/C=N/O)[C@@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1 888090038 XEZYOTFVCGERLI-MBZXHHAPSA-N 461.555 2.730 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c(C)c1 8922280 ZFDQDAMYFGDQGG-QFIPXVFZSA-N 481.505 2.822 30 50 JFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)CC2)cc1 9851236 DDAHEOWGYSINKX-UHFFFAOYSA-N 458.558 2.530 30 50 JFEA CCCCCCCC(=O)N[C@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 100497468 FFIUNKWFNFHNLV-DGCLKSJQSA-N 466.884 2.811 30 50 JFEA CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C1=O 100603920 JPPDONLYQCWJCU-LICLKQGHSA-N 495.351 2.871 30 50 JFEA COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)c(OC)c1 1024821 WOYMIFVNIZIMNJ-JUTHHCEFSA-N 464.543 2.850 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC 4765944 RQIGHGYBKMDHIW-DYHNYNMBSA-N 473.522 2.506 30 50 JFEA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)C1=CC(=O)CC(C)(C)O1)C2 11842034 NNRGTSPAIBIWOT-UHFFFAOYSA-N 453.564 2.847 30 50 JFEA C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1O 101128299 CGSIJJPQQZYPCW-MXAYSNPKSA-N 452.902 2.677 30 50 JFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2371841 FATPEDPTWKMGDI-LCPUNJGISA-N 491.594 2.763 30 50 JFEA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C(=O)C#Cc1ccccc1)CC2 12149526 LEHNIFXOUTURRQ-UHFFFAOYSA-N 476.554 2.754 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 20169161 VCMCLBGSHOFJHZ-DRWCTHJISA-N 473.522 2.594 30 50 JFEA COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 1132534 XTMHZMFBMHMXRA-FQEVSTJZSA-N 471.510 2.772 30 50 JFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2cc3c(cc2[nH]c1=O)OCCO3 217838130 IRAWNBIIHMQZJY-HNNXBMFYSA-N 461.426 2.837 30 50 JFEA biogenic CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1 12467661 INXGLCMELOFKEC-FQEVSTJZSA-N 467.503 2.703 30 50 JFEA CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 200976231 YQNGWZBFMUHVTR-UHFFFAOYSA-N 466.409 2.617 30 50 JFEA C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]3(C)[C@@H]2CC1 2332925135 RLPPDSMWVQJBFB-ITEPLVLESA-N 450.616 2.937 30 50 JFEA CCNC(=O)C1(Cn2c(CSc3ccc(C)cc3)nnc2N2CCO[C@H](C#N)C2)CCC1 1296269008 ZWHXBJZPRNMYKX-GOSISDBHSA-N 454.600 2.914 30 50 JFEA C#CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CCC(N)=O)C2Cc3ccccc3C2)cc1 2325838827 AAFFGLQNGJLIQY-SANMLTNESA-N 475.589 2.916 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 35087350 VSJZTLKEAVEALE-YFZFPPMRSA-N 457.523 2.888 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1O 101639508 KRLLFZQERKTYRK-INQFRIBCSA-N 464.259 2.537 30 50 JFEA CN(Cc1cn([C@H](C(=O)N[C@H]2CCc3sccc3C2=O)C(C)(C)C)nn1)c1cnc(C#N)cn1 2325850953 LVZNDFCSXYSNLC-LAUBAEHRSA-N 478.582 2.539 30 50 JFEA COc1nc(C#N)ccc1NC(=O)[C@H](CCS(C)(=O)=O)Cc1cccc(Br)c1 2325862068 IBYGQYIZECYLED-CQSZACIVSA-N 466.357 2.956 30 50 JFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 9124634 HVHYQOLKYHVEEU-HXUWFJFHSA-N 457.479 2.946 30 50 JFEA CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 252679417 MAPFPOBNGDJZDM-MWGRHRFLSA-N 460.571 2.843 30 50 JFEA biogenic C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 2880257 NBYNHOPRWDBWJM-UHFFFAOYSA-N 456.484 2.935 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 8915550 ILQDBWSIMICHHE-CURYZJDOSA-N 461.499 2.873 30 50 JFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9234399 ZWVZZYFFGZKDGA-HSZRJFAPSA-N 494.548 2.866 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc(I)c1OC 245226632 GXBWPKLPHIEJHL-YNWDXHNHSA-N 478.286 2.695 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 4787140 PAZGABQQAFMYLM-DYHNYNMBSA-N 473.522 2.506 30 50 JFEA O=C(C#Cc1ccccc1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N([C@H]3CCOC3)C2=O)CC1 12036797 UNOPIZBYGUUWCH-RBJSKKJNSA-N 489.547 2.738 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C 263635673 VOBDXTSTTMAKHK-CEEJXBRESA-N 476.541 2.990 30 50 JFEA Cc1cc(NC(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)sn1 2325897438 XFRXQAZYRLTBNA-HXUWFJFHSA-N 491.573 2.508 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1O 100182521 DFTBQLZDRWIIJD-AIXYQGQMSA-N 452.248 2.537 30 50 JFEA CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)C(=O)C1 100676451 XVAWDOULZVBGQI-UHFFFAOYSA-N 481.424 2.981 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(O)c1 239274604 AKYMVJSQYVFXRS-ONTRVFCTSA-N 457.523 2.973 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 9233629 GIVOZZCUDXPQDV-JDCXBEBJSA-N 476.554 2.982 30 50 JFEA CN(C)c1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(ON=C2CCCCC2)n1 1182224 RIHWERDFRWAJDB-UHFFFAOYSA-N 467.939 2.800 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 19727618 PTGJRCWJYMIUCT-UQIDSAAFSA-N 457.523 2.975 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 33633140 ISQSNBWANFWCAH-QFVBLGFASA-N 476.554 2.982 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC 4762274 AOQPAJRZSLJZRN-DYHNYNMBSA-N 473.522 2.506 30 50 JFEA Cc1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(c4ccccc4)CC3=O)CC2)cc1 100424454 NSJKMMHPONHQEL-UHFFFAOYSA-N 474.605 2.740 30 50 JFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc2cc3c(cc2[nH]c1=O)OCCO3 217838213 IRAWNBIIHMQZJY-OAHLLOKOSA-N 461.426 2.837 30 50 JFEA biogenic CC(C)(CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 1772492103 UKNMWDWOUPXIEF-RFCPAADYSA-N 475.626 2.541 30 50 JFEA CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1 9375347 KFMLKZPCSPCPLX-NRFANRHFSA-N 488.562 2.647 30 50 JFEA C=CCOc1ccccc1CN1CCc2nnc([C@H](NC(=O)[C@@H]3CCOC3)C(C)C)n2CC1 12148912 QNKBLAUYAPDYDS-NFBKMPQASA-N 453.587 2.751 30 50 JFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 35877236 JZPWITJZINYWPP-JPJOULJCSA-N 459.495 2.586 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccccc2c1=O 4763666 DYMIYPIGNVLNED-NQZBTDCJSA-N 481.501 2.596 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cccs1 2677429 RJWTWWBCKODCCK-GTVARFKMSA-N 467.528 2.934 30 50 JFEA CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC 4787032 KYMNZRWWPFSTSK-VQUVXCFPSA-N 487.549 2.897 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1 16114976 WZIYQHBUMKNYAS-QFVBLGFASA-N 474.538 2.890 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 19723291 AZXWJLVXOCIIBY-UQIDSAAFSA-N 457.523 2.888 30 50 JFEA COC(=O)c1sccc1N1C(=O)[C@@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)[C@@H]2C1=O 221535432 LEXVLUIKHGUXOM-ZIFCJYIRSA-N 499.504 2.713 30 50 JFEA COc1ccc(CCNC(=O)CCn2c(SCC#N)nc3ccccc3c2=O)cc1OC 2973607 IEJZUTDMAKBNGM-UHFFFAOYSA-N 452.536 2.778 30 50 JFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 54992268 HLDSFYHUBHTPNC-JPJOULJCSA-N 488.493 2.875 30 50 JFEA Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 8816899 DZXZHYOWMNCENY-QFIPXVFZSA-N 460.534 2.862 30 50 JFEA C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 253533624 OLTUSUQAQZSEMW-AVWGJSCWSA-N 462.587 2.633 30 50 JFEA biogenic C[C@@H](c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1)N1CCN(c2cc(-c3ccc(C#N)cc3)[nH]n2)CC1 1875303370 QTUQSDJUTMMKQX-KRWDZBQOSA-N 466.553 2.595 30 50 JFEA CNC(=O)C[C@@H]1S/C(=N\c2ccccc2OC)N(Cc2cccc(C(=O)N(C)C)c2)C1=O 1875256541 FVWZSQFEVKPLCH-VWOFGYOZSA-N 454.552 2.665 30 50 JFEA C[C@H]1C(=O)NC(=O)N([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)[C@H]1S 25692897 SYJGCOXQNFIQSX-BTRFPJEPSA-N 484.530 2.628 30 50 JFEA CC(C)(CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 1772492102 UKNMWDWOUPXIEF-FGCDPUEJSA-N 475.626 2.541 30 50 JFEA CS(=O)(=O)c1ccc2c(c1)S/C(=C1/Sc3cc(S(C)(=O)=O)ccc3C1=O)C2=O 16309904 SZVRFRVCHARMOY-ISLYRVAYSA-N 452.556 2.982 30 50 JFEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN(C)C)c1 20193147 GNUDKHDVSPYYSX-JOCHJYFZSA-N 468.506 2.963 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(O)c1 239274605 AKYMVJSQYVFXRS-XWRIVVANSA-N 457.523 2.973 30 50 JFEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccccc1 1857796493 DRYLCWJCXFSKRV-SFHVURJKSA-N 459.549 2.899 30 50 JFEA COC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 12417335 PHDSYUYLTAHWDI-LJQANCHMSA-N 494.598 2.992 30 50 JFEA COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccccc1 1857796502 YODOXJMNQVDZJD-IBGZPJMESA-N 491.591 2.749 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 8915495 MWYGYMQKPSXECV-QFVBLGFASA-N 476.554 2.982 30 50 JFEA CC(C)(O)C#Cc1ccc(CN2CC(=O)N(CC3CCOCC3)C[C@@H](OCc3cccnc3)C2)cc1 14542494 SSPIXXLZFCQFCG-MHZLTWQESA-N 491.632 2.860 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(I)c1OC 100184031 ROZDEKYFYBLPDL-BLGMEHLJSA-N 466.275 2.840 30 50 JFEA CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492180 MAPFPOBNGDJZDM-YTJMBGTBSA-N 460.571 2.843 30 50 JFEA COc1cc(/C=C2\S/C(=N\S(=O)(=O)Cc3ccccc3)NC2=O)c([N+](=O)[O-])cc1OC 13637372 KFCKWSNPKIIHAM-MFOYZWKCSA-N 463.493 2.702 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(O)c1 20561575 AKYMVJSQYVFXRS-RFVSGWPVSA-N 457.523 2.973 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O 34706255 FDBWGZRAOYDOBP-ZFGLAFRWSA-N 495.528 2.986 30 50 JFEA C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]3(C)[C@H]2CC1 2332925134 RLPPDSMWVQJBFB-CAHUQBOFSA-N 450.616 2.937 30 50 JFEA Cc1ccc(N2/C(=N/C(=O)[C@H](C)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 245312322 UFDWDPUQKYGNAJ-MXSGAOFNSA-N 453.586 2.510 30 50 JFEA Cc1c(C(=O)[C@H](C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)nnn1-c1ccccc1Cl 729069922 JFHCBEXPORUHOP-INIZCTEOSA-N 450.886 2.892 30 50 JFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 17162161 ZWVZZYFFGZKDGA-QHCPKHFHSA-N 494.548 2.866 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 33633137 LHAGLVQEKHEXTH-FGGAIWKESA-N 491.525 2.881 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 118913192 VOBDXTSTTMAKHK-XQVBFJTMSA-N 476.541 2.990 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1OC 20134982 BERLZOMAHYKIIA-JOCHJYFZSA-N 470.522 2.906 30 50 JFEA COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)OCO3)C1 252441446 WDCOVTZGGYQYCJ-MDRWGITRSA-N 469.470 2.904 30 50 JFEA biogenic CC(=O)N[C@@H](C(=O)N[C@H](CNC(=O)[C@@H]1[C@H](C#N)C1(C)C)c1ccccc1F)c1ccccc1 2325877294 NXZWFVPEDZXQEC-WSWWRLHASA-N 450.514 2.772 30 50 JFEA C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C)c1ccc(Cl)cc1 5313324 HSAHROXBUYMBOI-MUMMCSRCSA-N 496.955 2.661 30 50 JFEA C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21 226818343 RNJTWPAZJXFPGF-DQMJNTIXSA-N 480.615 2.776 30 50 JFEA CC[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@H](NC5=O)[C@@H](O)CCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21 2332918226 IJOMIIDEKGZJJF-KGBNJFGBSA-N 494.632 2.986 30 50 JFEA COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)c1OC 8779382 YGMWQYRYVNNLEB-FQEVSTJZSA-N 456.495 2.516 30 50 JFEA CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@H](NC5=O)[C@@H](O)CCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21 2332918227 IJOMIIDEKGZJJF-LLWVDXGPSA-N 494.632 2.986 30 50 JFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(F)cc1 19883202 AOEWDBOVZMMWBY-OAQYLSRUSA-N 489.569 2.606 30 50 JFEA Cc1ccc(N2/C(=N/C(=O)[C@H](C)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 245312323 UFDWDPUQKYGNAJ-UUXXHXIPSA-N 453.586 2.510 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 19723278 VSJZTLKEAVEALE-UQIDSAAFSA-N 457.523 2.888 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(O)c2)cc1F 24116665 FZLXVXBGUQBWPE-JOCHJYFZSA-N 470.497 2.841 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1Cl 12757680 MHHZRZUNXCGNNR-FQEVSTJZSA-N 457.914 2.654 30 50 JFEA COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)OC 95676679 WLUWVVHUMQEZQT-UHFFFAOYSA-N 466.127 2.939 30 50 JFEA in-vitro C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1 15911933 WIINXQKAHSNBCA-CURYZJDOSA-N 461.499 2.873 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 8986644 XSDOEXXPBRKKRX-JOCHJYFZSA-N 481.505 2.822 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 20169162 VCMCLBGSHOFJHZ-NQZBTDCJSA-N 473.522 2.594 30 50 JFEA COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)c(OC)c1 1168430 OTFGLZKVCFFIKA-IYMWYRQMSA-N 479.514 2.750 30 50 JFEA CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C 169747845 VKOLBYNBPONPAE-UHFFFAOYSA-N 456.006 2.584 30 50 JFEA in-vitro COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc(I)c1OC 245226631 GXBWPKLPHIEJHL-XYWXULQOSA-N 478.286 2.695 30 50 JFEA COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)c(OC)c1 1186969 HFJDUBBWRFERAV-RWTNITNYSA-N 477.586 2.907 30 50 JFEA C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2 2992787 WIOIZGVDAZBNQS-FOOJEKODSA-N 488.565 2.819 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1 16115160 POZIZVCTVVNEQK-QFVBLGFASA-N 474.538 2.890 30 50 JFEA CCOC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C1=O 95394142 GXCLJAPLYGHLCK-YBFXNURJSA-N 451.479 2.502 30 50 JFEA CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2081052359 MAPFPOBNGDJZDM-VVASIDCLSA-N 460.571 2.843 30 50 JFEA C=CCN1C(=O)/C(=C/c2c(N3CCN(CC)CC3)nc3c(C)cccn3c2=O)SC1=S 1260400 LWMVPORSDVYBRS-VKAVYKQESA-N 455.609 2.532 30 50 JFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 8871818 JQGVRZKOTSRGFM-OAQYLSRUSA-N 451.479 2.814 30 50 JFEA COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O 1132526 XTMHZMFBMHMXRA-HXUWFJFHSA-N 471.510 2.772 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)c(O)c1 12320113 PJNZPOURSDCNPX-FSJXIACGSA-N 487.549 2.982 30 50 JFEA COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OCCO 19855452 LRYUECRPERKQGP-GAJHUEQPSA-N 457.523 2.756 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 239248077 XZSIBNOTUHHFOF-WOVYWWTOSA-N 488.493 2.874 30 50 JFEA COc1ccc(C(=O)Oc2c(Cl)cc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)cc2OC)cc1 16115805 AIAJXFSLIJIASV-GENGVREBSA-N 491.909 2.973 30 50 JFEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccccc1 1857796492 DRYLCWJCXFSKRV-GOSISDBHSA-N 459.549 2.899 30 50 JFEA COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OCCO 19855454 LRYUECRPERKQGP-SBUREZEXSA-N 457.523 2.756 30 50 JFEA CC(C)(O)C#Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)o1 14538265 PKUDIUWNZBWILK-QHCPKHFHSA-N 479.577 3.000 30 50 JFEA C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC 2987996 OKCXOJINLJCMKU-OQLLNIDSSA-N 499.273 2.834 30 50 JFEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492540 XTKJCJCPPRSNNR-OICQPDBCSA-N 462.587 2.635 30 50 JFEA COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(O)cc2)=C(O)C1=O)c1ccc(O)cc1 218116457 JJTGGNKHLSFIOK-QZTJIDSGSA-N 496.468 2.867 30 50 JFEA biogenic CCN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 8425084 STPHZBJCPUYRKP-GOSISDBHSA-N 455.492 2.864 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 1819483 AWUZQZARCPNVDK-CNSVBDKNSA-N 450.516 2.874 30 50 JFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1cccc(Br)c1 5295122 UMDKEFOLDYVBAS-SSDVNMTOSA-N 453.300 2.680 30 50 JFEA O=[N+]([O-])c1ccccc1S(=O)(=O)N=C1C=CC(=NS(=O)(=O)c2ccccc2[N+](=O)[O-])C=C1 2901626 JASWAAGRUGYVCU-UHFFFAOYSA-N 476.448 2.589 30 50 JFEA CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 239403352 RVOHFQLIULTWCK-LYCSZFELSA-N 487.590 2.800 30 50 JFEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 20350930 JZPWITJZINYWPP-OWOPXTPDSA-N 459.495 2.586 30 50 JFEA Cc1nscc1NC(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325897273 SQQRRACQCFJNFW-NRFANRHFSA-N 491.573 2.508 30 50 JFEA Cc1nc(NC(=S)NC(=O)C(C)C)sc1C(/C=C/c1ccc2c(c1)OCO2)=N/NC(N)=S 25585484 FLCLAZIOTWKRLV-OAQBTMQFSA-N 490.636 2.900 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C 245190590 VOBDXTSTTMAKHK-FWVQFLOXSA-N 476.541 2.990 30 50 JFEA CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 725237093 PJYYBCXMCWDUAZ-ZQHMAKNNSA-N 464.643 2.739 30 50 JFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccco1 19883233 JLUKFKWDQDVACI-GOSISDBHSA-N 461.312 2.953 30 50 JFEA COc1ccc(C(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)cc2Cl)cc1 15857377 XPHNPNSGCNNAOJ-YJCKXXIQSA-N 461.883 2.964 30 50 JFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](N1CCOc3ccc(Cl)cc3C1)C2 14741487 DQLOQVFEWYPALO-FQEVSTJZSA-N 470.017 2.862 30 50 JFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 19883845 FKEDPANYCSRMLE-HXUWFJFHSA-N 455.442 2.644 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 16730907 DAYUULMYUUUQKQ-HXUWFJFHSA-N 455.467 2.752 30 50 JFEA COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC#N 8694735 GCSFVUVTEPZHFQ-PCLIKHOPSA-N 460.498 2.809 30 50 JFEA Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCN4C)cc3)ccc12 918611876 ILXAROHARVTVTA-DAFNUICNSA-N 469.519 2.932 30 50 JFEA CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 1501017277 KXHGGFVHSDNWMC-FQERKFKOSA-N 489.694 2.529 30 50 JFEA CCOC(=O)Cc1csc(NC(=O)CSc2nc(=O)c(C#N)c(-c3ccccc3)[nH]2)n1 13545014 KGBRINAVJNPWDW-UHFFFAOYSA-N 455.521 2.601 30 50 JFEA COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1OC 19958288 ROTCFIAJXRVCOZ-OAQYLSRUSA-N 470.497 2.753 30 50 JFEA CCN1CCN(c2ncc(Cl)c(C(=O)[C@H](C#N)c3nc(O)c4cc(C)ccc4n3)n2)CC1 1875390525 NHHFZNCVSSYVGV-HNNXBMFYSA-N 451.918 2.719 30 50 JFEA C#CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CCC(N)=O)C2Cc3ccccc3C2)cc1 2325838826 AAFFGLQNGJLIQY-AREMUKBSSA-N 475.589 2.916 30 50 JFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Cl)c1 17163311 HQGPQIWZLRUBGT-IBGZPJMESA-N 478.954 2.815 30 50 JFEA Cc1cc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccc(C#CC(C)(C)O)cc4)CC3)O2)n(C)n1 11787688 IPYGKWFPXLCAHG-HSZRJFAPSA-N 464.610 2.795 30 50 JFEA C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 2991960 VPYOWABNKGYNIK-FVIVVMBBSA-N 488.565 2.819 30 50 JFEA COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 17196864 CETJHPDEKHSOBQ-OSPHWJPCSA-N 478.545 2.929 30 50 JFEA CC[C@H](CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 253501536 ASLHXRONSASUAK-ARRBQRRPSA-N 475.626 2.541 30 50 JFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCO2 15837198 RYMPVNVJXYTEPA-NRFANRHFSA-N 470.909 2.979 30 50 JFEA COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)c4ccccc4)CC3)C(=O)C2)cc1 100424852 GZELNYWNAGWQJE-UHFFFAOYSA-N 461.562 2.642 30 50 JFEA CCN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 100077515 STPHZBJCPUYRKP-SFHVURJKSA-N 455.492 2.864 30 50 JFEA C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2371845 FATPEDPTWKMGDI-GOBJLOIFSA-N 491.594 2.763 30 50 JFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 2949334 OTFWDUMFCGFXSL-KGENOOAVSA-N 475.504 2.983 30 50 JFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2Cc1cccc2ccccc12 9281916 AQZRVUMDZVMXNR-DHRITJCHSA-N 469.461 2.979 30 50 JFEA C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1=O 14979070 ZELSCOQLLWROLL-IBGZPJMESA-N 466.582 2.702 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CO)C(=O)O 253500111 WTEHIYJRQNEEGH-OBCMOJATSA-N 475.582 2.772 30 50 JFEA biogenic CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1O 105247935 KULVANYTCCOROF-MQRJGYPBSA-N 452.248 2.537 30 50 JFEA C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc1OC 16182847 LGYHCVSHCXCPQY-WJDWOHSUSA-N 479.436 2.703 30 50 JFEA CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC 4787023 KYMNZRWWPFSTSK-PRPYNDMISA-N 487.549 2.897 30 50 JFEA COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 1168277 SGPSCOVFJAJSAH-IYMWYRQMSA-N 479.514 2.750 30 50 JFEA C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccc(Cl)cc1 5313328 HSAHROXBUYMBOI-OFSJGCFASA-N 496.955 2.661 30 50 JFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 35877235 JZPWITJZINYWPP-BAXPTACRSA-N 459.495 2.586 30 50 JFEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1 6229140 QPMSHFRSHKJYMI-UHFFFAOYSA-N 454.537 2.892 30 50 JFEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)c2cccc(NC(C)=O)c2)NC1=O 12378858 RFHZILBSGYDPBY-JMJNUIHMSA-N 453.524 2.994 30 50 JFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc([N+](=O)[O-])cc1 20231222 MPLLXUGXIVKLAW-NRFANRHFSA-N 467.478 2.896 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(I)c1O 100182525 DFTBQLZDRWIIJD-NIAHSISMSA-N 452.248 2.537 30 50 JFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2nc3ccc(OC)cc3[nH]2)c1=O 12151236 LOKISZFPBYBDBI-UHFFFAOYSA-N 475.505 2.529 30 50 JFEA CN(Cc1cn([C@@H](C(=O)N[C@H]2CCc3sccc3C2=O)C(C)(C)C)nn1)c1cnc(C#N)cn1 2325850955 LVZNDFCSXYSNLC-UWJYYQICSA-N 478.582 2.539 30 50 JFEA Cc1cc(Cl)ccc1NC(=O)CN1CCN(CCNC=C2C(=O)CC(C)(C)CC2=O)CC1 100682849 QJSVFJHNEDPTQI-UHFFFAOYSA-N 461.006 2.636 30 50 JFEA CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 71770643 UIOSOCGVAAMZQW-IAVDXEEYSA-N 454.510 2.591 30 50 JFEA C[C@]12C=CC(=NOCC(=O)N3C[C@H](O)C[C@@H]3C(=O)O)C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 253533113 AKYJOMTULZVOCZ-ICKKZEJGSA-N 486.609 2.895 30 50 JFEA biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)Nc3nc(C)cs3)C(=O)[C@@]12C 253398622 CFIQLLRXPOBWLO-VLSFKVKESA-N 497.529 2.562 30 50 JFEA biogenic COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)c(OC)c1 1168407 OASXKSSRDUUVRV-GSOQPGDSSA-N 465.575 2.797 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 4787149 PAZGABQQAFMYLM-NQZBTDCJSA-N 473.522 2.506 30 50 JFEA C=CC[C@H](NC(=O)[C@H]1C[C@H]1C(=O)N(C)Cc1cn(CC2(C(F)(F)F)CCCCC2)nn1)C(=O)O 1875353892 JYYAQMQYWXNJPQ-BBWFWOEESA-N 485.507 2.531 30 50 JFEA O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@H]2CC[S@@+](=O)(O)C2)c1 334157918 KGUKGUKMVJYNOX-QQZPLFJDSA-P 485.571 2.990 30 50 JFEA CCOC(=O)c1c(C)[nH]c(C)c1C(=O)[C@H](C#N)C(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1 917504722 GFZLSMMWMUMPPA-QGZVFWFLSA-N 473.551 2.881 30 50 JFEA C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O 1138215 ZIVBDJLENYFDSM-MDWZMJQESA-N 487.271 2.521 30 50 JFEA CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OCC 1421121 LNBWOJAPRANQDG-UHFFFAOYSA-N 489.550 2.637 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 4787605 DCINNQZENLZGPP-JVMOKEISSA-N 493.940 2.857 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1cccs1 33578842 FFSPOMOVTLXXBJ-UBXANZILSA-N 480.567 2.951 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 257372751 UFLLAIAWPSWXOC-LNGPHEJRSA-N 489.613 2.518 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCO2 6143613 KTDDPRPTSZVKLW-QFIPXVFZSA-N 468.481 2.855 30 50 JFEA COc1c2c(cc3c1[C@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@+](C)(CC(N)=O)CC3)OCO2 247691963 WPYCUHCFLWDFDL-NJHZRGNWSA-O 488.564 2.859 30 50 JFEA biogenic COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccccc1 1857796503 YODOXJMNQVDZJD-LJQANCHMSA-N 491.591 2.749 30 50 JFEA COC(=O)[C@H](CC(C)C)N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 263584764 AHSHWMDROLHSNL-QCKOTARZSA-N 471.506 2.746 30 50 JFEA biogenic C[C@@H](NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 916180851 ZNPYFCQPYSTKJW-GFCCVEGCSA-N 455.414 2.697 30 50 JFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 20363230 BBODAHSOYNAGOG-GCKAQTDUSA-N 451.475 2.969 30 50 JFEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 8438550 BUNCMOREHSPNGQ-QHCPKHFHSA-N 466.534 2.923 30 50 JFEA Cc1ccc(Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 5356414 KDWLGSJZSAYUKG-BHGWPJFGSA-N 497.353 2.705 30 50 JFEA COC(=O)COc1ccc([C@@H](CC(=O)OC)C2=C(O)C(=O)c3ccccc3C2=O)cc1OC 217929044 CXZAAMSRXSFAQI-MRXNPFEDSA-N 454.431 2.785 30 50 JFEA biogenic COc1ccc(CNC(=O)c2ccc(Cl)c(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 15941327 JWDNCRARFIGCNJ-QZTJIDSGSA-N 465.984 2.768 30 50 JFEA CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 34509484 UIOSOCGVAAMZQW-VSXGLTOVSA-N 454.510 2.591 30 50 JFEA COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OCCO 19855456 LRYUECRPERKQGP-UZUQRXQVSA-N 457.523 2.756 30 50 JFEA CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3)N3CCOCC3)o2)cc1 1857800517 BVBLCEXXQWLNCD-JOCHJYFZSA-N 481.578 2.949 30 50 JFEA CC(=O)C1=C(C)N(c2ccccc2)C(=O)[C@@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F 2887132 YOZMGSFNBGKJKQ-LJQANCHMSA-N 453.442 2.758 30 50 JFEA CN(C)c1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)cc1 33568155 WFUGAWYBZZCSQS-MSXFZWOLSA-N 496.369 2.746 30 50 JFEA COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 13451246 BOJVRHWOONVCCZ-XMMPIXPASA-N 496.560 2.931 30 50 JFEA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(I)c(OCC#N)c(OC)c1 16361406 FCPBLAYVPJAVRP-AWEZNQCLSA-N 487.319 2.558 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C 254836733 WJOHZNCJWYWUJD-ACQJKPSFSA-N 494.531 2.938 30 50 JFEA C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@]1(C)O[C@@H]1C 245318947 XVGNCXGTKQLGAI-FPQAUJCFSA-N 458.463 2.815 30 50 JFEA biogenic,in-vitro C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC)cc1 33633138 LHAGLVQEKHEXTH-VOSMRYOYSA-N 491.525 2.881 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 35898339 AZXWJLVXOCIIBY-YFZFPPMRSA-N 457.523 2.888 30 50 JFEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492542 XTKJCJCPPRSNNR-UXQHCIISSA-N 462.587 2.635 30 50 JFEA N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1 205709127 NLFLXLJXEIUQDL-UHFFFAOYSA-N 460.542 2.548 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 239248078 XZSIBNOTUHHFOF-XTDINYQCSA-N 488.493 2.874 30 50 JFEA CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253501594 MAPFPOBNGDJZDM-NBIBHJRZSA-N 460.571 2.843 30 50 JFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2ccc(O)cc2)=C(O)C1=O)c1ccc(O)cc1 218116531 JJTGGNKHLSFIOK-HDICACEKSA-N 496.468 2.867 30 50 JFEA biogenic COc1ccc(NC(=O)[C@@H]2O[C@H]2C)cc1S(=O)(=O)Nc1ccc(I)cc1 2325826594 GMJIJZMTDMCLDE-MGPLVRAMSA-N 488.303 2.826 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccccc1 19800527 HZXDCKOMCZPBLS-QFVBLGFASA-N 474.538 2.890 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 34902823 ROSBMXFMFAAMBN-ZFGLAFRWSA-N 485.533 2.998 30 50 JFEA CC(=O)N(C1=C(N2CCNCC2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 4030581 BZAUQARBKMIYSI-UHFFFAOYSA-N 454.324 2.998 30 50 JFEA CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 20190062 MUIZYPJIKIZSMN-UQIDSAAFSA-N 457.523 2.888 30 50 JFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccc(Br)cc1)n2CCc1ccccc1 33888627 XWQVVGSEVAZSLE-QRVIBDJDSA-N 467.327 2.875 30 50 JFEA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 256980697 WEGNFRKBIKYVLC-PIGURUCPSA-N 476.541 2.846 30 50 JFEA O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 72399531 GECIDMICWWDIBO-UHFFFAOYSA-N 473.393 2.887 30 50 JFEA in-vitro C[C@H](c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1)N1CCN(c2cc(-c3ccc(C#N)cc3)[nH]n2)CC1 1875303371 QTUQSDJUTMMKQX-QGZVFWFLSA-N 466.553 2.595 30 50 JFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccccc1F 17123871 XFIOALHFMQRIGO-FQEVSTJZSA-N 476.526 2.691 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CO)C(=O)O 253500110 WTEHIYJRQNEEGH-KRCXLNHCSA-N 475.582 2.772 30 50 JFEA biogenic Cn1c(=O)c2c(nc(N/N=C\c3ccc(Br)cc3)n2Cc2ccc(F)cc2)n(C)c1=O 71775021 RDKWPWUCWBBZJO-MYKKPKGFSA-N 485.317 2.830 30 50 JFEA C=CCc1c(OS(C)(=O)=O)ccc2c1c(S(=O)(=O)c1ccc(C)cc1)cn2S(C)(=O)=O 220957093 FGKARQRDMCSSIR-UHFFFAOYSA-N 483.589 2.657 30 50 JFEA COc1ccc(OC)c(N(/C(N)=N/c2nc(C)cc(C)n2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 18121908 FQBZQMOUXSZPIY-UHFFFAOYSA-N 498.565 2.911 30 50 JFEA C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 12379120 YRHMICCKOTXXPC-UHFFFAOYSA-N 476.606 2.835 30 50 JFEA Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 4039981 RRLAWLBBYGIQQY-HXUWFJFHSA-N 452.536 2.615 30 50 JFEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 19883354 JWEKEBNLYVMXMM-JOCHJYFZSA-N 470.497 2.753 30 50 JFEA C=CCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OC)c(OC)c1 2977708 TWLZZRMSZNNXDL-UHFFFAOYSA-N 468.531 2.804 30 50 JFEA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cn2cc(Br)ccc2n1 45789222 WNCUNMNWMCKNKK-QGMBQPNBSA-N 452.290 2.968 30 50 JFEA in-vitro CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC 19727529 VUOUQQZXLUERCC-UQIDSAAFSA-N 457.523 2.888 30 50 JFEA COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 19884443 FRYAEAQDWQKJLU-HXUWFJFHSA-N 458.536 2.676 30 50 JFEA C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1cc(OC)c(OC)c(OC)c1 20228348 HNXHWKNULLEHBV-UHFFFAOYSA-N 483.550 2.987 30 50 JFEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 9261733 CRBZIXQXMOXDEZ-LJQANCHMSA-N 467.551 2.667 30 50 JFEA CC(C)(O)C#Cc1ccc(CN2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)cc1 20455075 DVJQYRTYSKNDLO-UHFFFAOYSA-N 461.541 2.528 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 20169202 ZVMZAFXRCUUXLX-CYFNAFFESA-N 472.494 2.788 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 33834397 ZVMZAFXRCUUXLX-YHBQJITHSA-N 472.494 2.788 30 50 JFEA C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3CCOCC3)cc(=O)c2O)cc1OC 217618680 YIFLHVALMINSNU-IBGZPJMESA-N 473.522 2.836 30 50 JFEA biogenic COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccccc1 1857796495 FIEAZSWNBTYTMJ-LJQANCHMSA-N 491.591 2.749 30 50 JFEA COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)C#Cc3ccccc3)CC2)C1=O 12450786 UKRALKDSKZIAFD-MHZLTWQESA-N 477.536 2.596 30 50 JFEA Cc1c(C(=O)[C@@H](C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nnn1-c1ccccc1 918488008 ZETRJBKSEPLNPS-OAQYLSRUSA-N 492.561 2.712 30 50 JFEA N#Cc1ccc(-n2ccc(=NC(=O)N3CC[C@@H](NC(=O)Nc4ccc(F)cc4)C3)[nH]2)c(F)c1 1875353441 SQUSSFRMVFFAJH-QGZVFWFLSA-N 451.437 2.872 30 50 JFEA C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccc1OCc1ccccc1 32603915 YJFYYRSOBMAHIH-NLRVBDNBSA-N 475.553 2.570 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC 19727531 VUOUQQZXLUERCC-ZKYUUJBMSA-N 457.523 2.888 30 50 JFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccc([N+](=O)[O-])c1 20193138 YMJNERGPFAQSLG-HXUWFJFHSA-N 453.451 2.854 30 50 JFEA COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1OC 8739988 YGDBMQPRGFWUOM-QFIPXVFZSA-N 466.534 2.923 30 50 JFEA C=CCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21 12343759 XYTWOBASLVXYDC-ICFTUWFRSA-N 499.433 2.740 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 19723270 UNBZVPROFPIUJB-UPNLOYSTSA-N 487.549 2.984 30 50 JFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc(C(N)=O)cc3)C(=O)C[C@H]1C)C2=O 824567050 IOQABIFNXMKDMH-AVYRJWSGSA-N 484.892 2.944 30 50 JFEA biogenic C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NC1CCN(Cc3ccccc3)CC1)C2 14536079 NSQVUHVCGCNBKH-HSZRJFAPSA-N 463.626 2.653 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 257372904 YTQVCBMLJUWKIU-DFYYEBDSSA-N 474.598 2.729 30 50 JFEA Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 4039964 RRLAWLBBYGIQQY-FQEVSTJZSA-N 452.536 2.615 30 50 JFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 13120449 PGCCGZQSMVNTHW-OAQYLSRUSA-N 478.530 2.505 30 50 JFEA O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1 40980202 ABVSYWGFUNXYAC-UHFFFAOYSA-N 468.466 2.771 30 50 JFEA Cc1cn(-c2ccc(C#N)cn2)[nH]c1=NC(=O)c1nc2c(s1)CCN(C(=O)OC(C)(C)C)C2 1875353484 UUTJXGDWLYUDSR-UHFFFAOYSA-N 465.539 2.871 30 50 JFEA COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1OC 8779780 RQKZPANBRYNUEY-LJQANCHMSA-N 458.536 2.676 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 20219292 NOIFJCWBJGMUSC-HSZRJFAPSA-N 482.508 2.898 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1cccs1 16699767 RQZIZFRAKILAPL-UBXANZILSA-N 480.567 2.951 30 50 JFEA CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 40420643 SNGHLUWTFLYPMT-SFHGJMHFSA-N 484.501 2.943 30 50 JFEA Cc1ccc(Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 5356569 JJKXIRSKCQAXCT-AUEPDCJTSA-N 483.326 2.694 30 50 JFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)cc1 19928274 ZJHIEBBPHYOHBG-HXUWFJFHSA-N 491.997 2.730 30 50 JFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(F)cc1 17206180 DEPTUNLSEBQQMY-FQEVSTJZSA-N 476.526 2.691 30 50 JFEA CCCCCCCC(=O)N[C@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 100497473 FFIUNKWFNFHNLV-WCQYABFASA-N 466.884 2.811 30 50 JFEA CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@H](C(=O)OC)c1cccc(O)c1 1875327721 HXUWAQVHEFUGHY-SFHVURJKSA-N 463.284 2.834 30 50 JFEA C#Cc1cccc(C(=O)N2CCc3c(C(=O)N(C)Cc4ccsc4)c(OC)cc(=O)n3CC2)c1 14992982 ALZZIZCFKVZBRZ-UHFFFAOYSA-N 475.570 2.870 30 50 JFEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C 253534191 JYPMSJITQKQQAN-RGSOXJRSSA-N 458.551 2.945 30 50 JFEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 8836957 CXBMAVVHRCHNKR-QHCPKHFHSA-N 466.534 2.923 30 50 JFEA C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21 226818366 GHAOPEFWAWKIKB-DQMJNTIXSA-N 480.615 2.776 30 50 JFEA C[C@@H](CNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N)N1CCOCC1 1857799801 DBVCHEHGIJPQAN-SFHVURJKSA-N 473.599 2.911 30 50 JFEA C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1 100424834 QPZVRNOSVMFHBH-UHFFFAOYSA-N 461.031 2.507 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)cc1 239174585 QGRSDRKOBWOVQF-XWRIVVANSA-N 457.523 2.973 30 50 JFEA CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OS(=O)(=O)c1ccc(C)cc1 16115060 FYYASVWZAJIGKE-FNLSEGDXSA-N 491.547 2.558 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1OC 20135154 WNOMBIQFUNOTSO-QHCPKHFHSA-N 466.534 2.923 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NC3CCCCC3)C(=O)[C@@]12C 253414915 ZBFJIOSGNBHHME-WGKDYUSESA-N 482.533 2.607 30 50 JFEA biogenic COc1ccc(-c2csc([C@@H](C#N)C(=O)CCc3c(C)nc4nc(C)[nH]n4c3=O)n2)cc1OC 1875252745 SKPZWTZTFPIRAB-INIZCTEOSA-N 478.534 2.984 30 50 JFEA Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 2950179 VIVRTCIGONZBOB-KGENOOAVSA-N 475.504 2.983 30 50 JFEA CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492179 MAPFPOBNGDJZDM-RGYNXDQCSA-N 460.571 2.843 30 50 JFEA COc1ccc(C(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)cc2Cl)cc1 15857380 XPHNPNSGCNNAOJ-CPHRPENTSA-N 461.883 2.964 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 34706254 FDBWGZRAOYDOBP-JEWAVWJGSA-N 495.528 2.986 30 50 JFEA COc1ccc(CNC(=O)c2ccc(Cl)c(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 9591457 JWDNCRARFIGCNJ-MSOLQXFVSA-N 465.984 2.768 30 50 JFEA C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2ccccc2C12CCN(C(=O)CCCn1cncn1)CC2 12000768 ZFYKTANITJZXHS-RPWUZVMVSA-N 463.582 2.771 30 50 JFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)NCCn3ccnc3)C(=O)C[C@H]1C)C2=O 1857526585 NBPOSWNXRWBZFP-FFUJSPDSSA-N 473.913 2.609 30 50 JFEA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)CC1 11880425 KWLXUBXHBJIKOO-HSZRJFAPSA-N 467.610 2.712 30 50 JFEA 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 239119544 IUPCWCLVECYZRV-YNNUYZEISA-N 581.747 2.670 30 50 JFEA in-man COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OC(=O)c1ccc(Cl)cc1 6603486 YXIKVKJHTHYXEW-YJCKXXIQSA-N 461.883 2.964 30 50 JFEA C#Cc1cccc(C(=O)N2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)c1 12185959 OSBBSTKCBJHWEJ-UHFFFAOYSA-N 461.543 2.528 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1OC 20134987 BERLZOMAHYKIIA-QFIPXVFZSA-N 470.522 2.906 30 50 JFEA CCN1CCN(c2ncc(Cl)c(C(=O)[C@@H](C#N)c3nc(O)c4cc(C)ccc4n3)n2)CC1 1875390526 NHHFZNCVSSYVGV-OAHLLOKOSA-N 451.918 2.719 30 50 JFEA COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc(OC)c1OC 22257964 GBPKKRCFWCQEJS-KCDOPAPYSA-N 456.524 2.971 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 257372749 UFLLAIAWPSWXOC-GHHFCKPQSA-N 489.613 2.518 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1 9353666 OERONQBKJDQADZ-QHCPKHFHSA-N 482.533 2.628 30 50 JFEA Cc1c(Cl)cccc1NC(=O)CN1CCN(CCNC=C2C(=O)CC(C)(C)CC2=O)CC1 100671112 VXPPNRVWRXFYCK-UHFFFAOYSA-N 461.006 2.636 30 50 JFEA CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(COC(C)=O)[C@@H]3[C@H](OC(C)=O)C[C@@]12C 257349114 LPJFOLFEQDXASW-HMYPXIAUSA-N 476.566 2.897 30 50 JFEA C=CCC[C@@H](CC(C)C)C(=O)NCCNC(=O)c1ccc(F)c(S(=O)(=O)NCC=C)c1 1875293853 FPURVNIZAFSBMT-KRWDZBQOSA-N 453.580 2.765 30 50 JFEA CCc1ccc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)s1 2325897056 NJZDBXBVFLKGDZ-QFIPXVFZSA-N 489.597 2.975 30 50 JFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCC1C3CC4CC(C3)CC1C4)C2 14538434 XXWZXNUHBSEHJM-OAQUMOLUSA-N 451.659 2.976 30 50 JFEA CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O 6569103 KXOWVZNVTQLQPD-XMHGGMMESA-N 470.455 2.987 30 50 JFEA in-vitro CNC(=O)Cc1cccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c1 823825763 WCPFBEBTILPITN-PGSXWIQSSA-N 490.512 2.969 30 50 JFEA biogenic COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 5356592 RLFTWCJDXFJZGZ-BHGWPJFGSA-N 497.353 2.997 30 50 JFEA N#Cc1cc(C(F)(F)F)cc(Sc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)n1 2325900915 NLKVVNXDUPDWGO-CQSZACIVSA-N 460.393 2.524 30 50 JFEA 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 239119546 IUPCWCLVECYZRV-WCLAPYDQSA-N 581.747 2.670 30 50 JFEA in-man COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cc(C)n(C)c4C)c(=O)n32)c(OC)c1 1168409 OASXKSSRDUUVRV-YOURIZNBSA-N 465.575 2.797 30 50 JFEA C[C@H]1C(=O)NC(=O)N([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)[C@@H]1S 25692889 SYJGCOXQNFIQSX-UZONEZLJSA-N 484.530 2.628 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 33834281 UAODTNFPIIUOGT-DYHNYNMBSA-N 473.522 2.594 30 50 JFEA COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)cc1 9444444 IHUCXOOFLAAKAM-WYMPLXKRSA-N 497.353 2.699 30 50 JFEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1 20136313 VLQYKHPAFNABAA-QFIPXVFZSA-N 470.497 2.753 30 50 JFEA COc1cc(OC)c(OC)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 252489623 JUYKPHCOBIJWLY-DOUQRPAJSA-N 456.524 2.971 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1F 16731005 IEBPKKWDYLDLBF-NRFANRHFSA-N 455.486 2.530 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1 19723280 VSJZTLKEAVEALE-ZKYUUJBMSA-N 457.523 2.888 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 20169193 AFIOBPIOKYHVCJ-NQZBTDCJSA-N 471.506 2.608 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)cc1 20561530 QGRSDRKOBWOVQF-RFVSGWPVSA-N 457.523 2.973 30 50 JFEA COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 19957186 RQKORJZYZFHFMV-FQEVSTJZSA-N 458.486 2.991 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C 254836734 WJOHZNCJWYWUJD-HVNSNFMCSA-N 494.531 2.938 30 50 JFEA C=CCC[C@H](CC(C)C)C(=O)NCCNC(=O)c1ccc(F)c(S(=O)(=O)NCC=C)c1 1875293854 FPURVNIZAFSBMT-QGZVFWFLSA-N 453.580 2.765 30 50 JFEA O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)[C@@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 5809447 WKICHCKLCBACCD-ZFWWWQNUSA-N 454.178 2.966 30 50 JFEA Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 2949259 LCGRPTPEOUYVGD-KGENOOAVSA-N 475.504 2.983 30 50 JFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2ccc(OC)cc2OC)c1=O 12155956 AEEKQYDYOICHMG-UHFFFAOYSA-N 465.506 2.661 30 50 JFEA C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1 8838292 BYJOHQPCAASSNB-MYYYXRDXSA-N 461.482 2.535 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 12535802 PNBFZQZSMSZGJC-NRFANRHFSA-N 451.479 2.895 30 50 JFEA C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cccc(Cl)c1)C2 14964655 FOXMZCYJPHCSLL-UHFFFAOYSA-N 454.957 2.851 30 50 JFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 20350932 JZPWITJZINYWPP-JVMOKEISSA-N 459.495 2.586 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1cccs1 22276031 RQZIZFRAKILAPL-CNSVBDKNSA-N 480.567 2.951 30 50 JFEA CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492181 MAPFPOBNGDJZDM-ZUSYOETCSA-N 460.571 2.843 30 50 JFEA C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl)c1cccc([N+](=O)[O-])c1 33333436 SGNDWQCCNURSKJ-DHRITJCHSA-N 481.900 2.880 30 50 JFEA NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCNc1ncccn1 218502154 AMEGTVQLHSSXJP-UHFFFAOYSA-N 457.357 2.987 30 50 JFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCc3ccccn3)C(=O)C[C@H]1C)C2=O 824567102 KQFJTJOCNWZXTQ-ALYURPPCSA-N 456.882 2.918 30 50 JFEA biogenic Cc1ccc(Cn2c(N/N=C/c3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 5356629 ZHDARXLXCBITHE-FOKLQQMPSA-N 467.327 2.989 30 50 JFEA CC[C@@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11788811 UTPKYANOIBEQCR-DEOSSOPVSA-N 488.610 2.585 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 20219295 NOIFJCWBJGMUSC-QHCPKHFHSA-N 482.508 2.898 30 50 JFEA COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1 1168384 YNAPFAYMWGCFOZ-ZYDFGXJWSA-N 494.569 2.859 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O 20407589 JQVJNXWRJGKHCQ-OTPBECDQSA-N 495.528 2.904 30 50 JFEA CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCC(=O)NCc1ccccc1 2748951 DHAGIFWLGNVIHB-FOKLQQMPSA-N 465.373 2.710 30 50 JFEA CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4764083 HUTWLTKAGAWUQW-XWRIVVANSA-N 457.523 2.888 30 50 JFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC[C@H]2CCc3ccccc3O2)c1=O 14989856 IWBCXDONHGFWDS-OAQYLSRUSA-N 457.530 2.936 30 50 JFEA COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Cl)c1OS(=O)(=O)c1ccccc1 16115828 FXAUOTZUENVBRT-LKKXKRCMSA-N 497.938 2.513 30 50 JFEA CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)ccc1O 71782596 UFTUUBDZGCRZQB-ROTLSHHCSA-N 482.928 2.686 30 50 JFEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN(C)C)c1 20193145 GNUDKHDVSPYYSX-QFIPXVFZSA-N 468.506 2.963 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 34881572 AOIYIOVQXBVVHO-JEWAVWJGSA-N 487.549 2.984 30 50 JFEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O 4110571 YFNQXFWZDSWJQG-SEFYAATASA-N 452.301 2.809 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1cccs1 22276035 RQZIZFRAKILAPL-FNGUVFISSA-N 480.567 2.951 30 50 JFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc([N+](=O)[O-])cc1 20231225 MPLLXUGXIVKLAW-OAQYLSRUSA-N 467.478 2.896 30 50 JFEA C=CCOc1ccccc1CN1CCc2nnc(CCNC(=O)Cc3ccc(F)cc3)n2CC1 19835519 WSMGVHBOOZFZOP-UHFFFAOYSA-N 463.557 2.942 30 50 JFEA Cc1ccccc1N1CCN(C[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)CC1 20472815 JVBZYEJFUGOLQV-OAQYLSRUSA-N 455.562 2.926 30 50 JFEA COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1 1168382 YNAPFAYMWGCFOZ-QJWUKVPRSA-N 494.569 2.859 30 50 JFEA C=CCn1c(O)c([C@@H](c2ccncc2)c2c(O)[nH]c(=S)n(CC=C)c2=O)c(O)nc1=S 15856879 TVSKGDCXKUKXFJ-LBPRGKRZSA-N 457.537 2.896 30 50 JFEA COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)c(OC)c1 1187006 ZCBDXBMPKBMJGF-IYMWYRQMSA-N 452.507 2.981 30 50 JFEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772492539 XTKJCJCPPRSNNR-DTTZEAFLSA-N 462.587 2.635 30 50 JFEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccccc1O 2885147 YVTVGSQJFNMSNN-UHFFFAOYSA-N 450.524 2.758 30 50 JFEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 8744016 LNFMMCDZUFREKO-QFIPXVFZSA-N 451.523 2.781 30 50 JFEA COc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1COc1ccccc1C(N)=O 20258650 YLIOVEXQURSOAZ-VULFUBBASA-N 499.545 2.703 30 50 JFEA C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1ccccc1O 5297833 IDFGUAFUQKJNLD-ROTLSHHCSA-N 483.326 2.776 30 50 JFEA COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCC(N)=O 8567649 LBJJHAZYCYSLOA-HSZRJFAPSA-N 462.506 2.561 30 50 JFEA Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3C=C[C@@H](O3)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 216560987 VXRAEPYKGVEFEI-CIAFKFPVSA-N 464.561 2.984 30 50 JFEA CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(O)c2)cc1 17058666 CRMCNWWBFKISEE-NRFANRHFSA-N 488.562 2.647 30 50 JFEA CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 59769904 KXHGGFVHSDNWMC-WPNCZVMBSA-N 489.694 2.529 30 50 JFEA C=CCN1C[C@@H](C(=O)NCc2nc(-c3ccccc3NC(=O)c3ccccn3)oc2C)CC1=O 299772403 WHUHUAIDSJBWBX-KRWDZBQOSA-N 459.506 2.948 30 50 JFEA C=CCOc1ccccc1CN1CCc2nnc([C@@H](NC(=O)[C@@H]3CCOC3)C(C)C)n2CC1 12148913 QNKBLAUYAPDYDS-OFNKIYASSA-N 453.587 2.751 30 50 JFEA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)C#Cc4ccccc4)CC3)C2=O)cc1 14963283 MNMGJAZTDBKMCK-HHHXNRCGSA-N 459.546 2.839 30 50 JFEA COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OCCO 2776263 LRYUECRPERKQGP-HXOBKFHXSA-N 457.523 2.756 30 50 JFEA Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C3/NC(=O)[C@H](CC(=O)O)S3)c3ccccc32)cc1 2891977 FKQARQRLYBWHHQ-QPHXDFOYSA-N 470.532 2.583 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 20169204 ZVMZAFXRCUUXLX-VIZZQPHQSA-N 472.494 2.788 30 50 JFEA C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 245312557 VWDCULSUQNASSX-QYEVSOCMSA-N 470.522 2.750 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H]3COc4ccccc4O3)C(=O)[C@@]12C 253413124 TWHCABRHIZBTRV-VJVFJBEASA-N 491.496 2.998 30 50 JFEA biogenic COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(N)=O 2884529 GIQVQGIQHSKSKR-HXUWFJFHSA-N 474.311 2.676 30 50 JFEA CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 3993799 FIVYCSWOCXEWSE-UHFFFAOYSA-N 466.611 2.634 30 50 JFEA in-vivo CC(C)(CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 1772492104 UKNMWDWOUPXIEF-RPMSEIIUSA-N 475.626 2.541 30 50 JFEA CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O 20175777 CTBVQIHJBOGZKB-DRWCTHJISA-N 473.522 2.594 30 50 JFEA COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 1168275 SGPSCOVFJAJSAH-VMOHIOPYSA-N 479.514 2.750 30 50 JFEA COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)c1OC 18180928 SKRVLZYXMOTLRB-HXUWFJFHSA-N 454.479 2.572 30 50 JFEA C=CCCC(=O)N1CCc2c(sc(S(=O)(=O)NCCc3ccccc3)c2C(=O)OC)C1 12330156 QEJRFOWKMRBGRI-UHFFFAOYSA-N 462.593 2.907 30 50 JFEA COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O 13497400 LSDLXFGLKZGVDT-LJQANCHMSA-N 490.379 2.841 30 50 JFEA CN(Cc1cn([C@H](C(=O)N[C@@H]2CCc3sccc3C2=O)C(C)(C)C)nn1)c1cnc(C#N)cn1 2325850952 LVZNDFCSXYSNLC-DYESRHJHSA-N 478.582 2.539 30 50 JFEA N#Cc1ccc(C2(NC(=O)Nc3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CCC2)cc1 2325901787 XZPNFDSULBDNRL-FQEVSTJZSA-N 457.490 2.520 30 50 JFEA CC(/C=C/c1ccccc1)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1C 5313382 TXTONSBSBFLQPK-YIKCKAMMSA-N 488.548 2.673 30 50 JFEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)C1=O 11880748 AJOLUUPBVQXHEG-HHHXNRCGSA-N 473.577 2.697 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 33834396 ZVMZAFXRCUUXLX-CFSSXQINSA-N 472.494 2.788 30 50 JFEA COCCCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccccc1 1857796494 FIEAZSWNBTYTMJ-IBGZPJMESA-N 491.591 2.749 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9007524 KJGQPMKHLMEBLU-OAQYLSRUSA-N 467.478 2.514 30 50 JFEA COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)c(OC)c1 1186971 HFJDUBBWRFERAV-MFUBYVTQSA-N 477.586 2.907 30 50 JFEA C[C@H](OC(=O)[C@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1sccc1C#N 222026379 UMPCADNCSTVAJO-LIUAWXTBSA-N 471.579 2.668 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1 2677427 RJWTWWBCKODCCK-LYPXWFNGSA-N 467.528 2.934 30 50 JFEA C=CC[C@@H](NC(=O)[C@H]1C[C@H]1C(=O)N(C)Cc1cn(CC2(C(F)(F)F)CCCCC2)nn1)C(=O)O 1875353893 JYYAQMQYWXNJPQ-GVDBMIGSSA-N 485.507 2.531 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1 19727620 PTGJRCWJYMIUCT-ZKYUUJBMSA-N 457.523 2.975 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccccc1 19800526 HZXDCKOMCZPBLS-JDCXBEBJSA-N 474.538 2.890 30 50 JFEA CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 1501017280 KXHGGFVHSDNWMC-KHUVAHBISA-N 489.694 2.529 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC 20169186 UFCZJOQOUMPATA-OTPBECDQSA-N 487.549 2.897 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 19800530 YNWKRKRTAXIVQP-JDCXBEBJSA-N 476.554 2.982 30 50 JFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 13120450 PGCCGZQSMVNTHW-NRFANRHFSA-N 478.530 2.505 30 50 JFEA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(C#CC(C)(C)O)o2)CCO3)CC1 19746023 JIRIOKJMFOAWJA-UHFFFAOYSA-N 495.576 2.711 30 50 JFEA NC(=S)N/N=C(\C(=O)Nc1cc(Cl)c(Cl)cc1Cl)[C@@H]1C(=O)N(c2ccccc2)N=C1N 25585728 AYYGMKCQNZAQBQ-QJJZFVNASA-N 498.783 2.710 30 50 JFEA N=C1N/C(=C\c2cc(I)cc(I)c2O)C(=O)S1 100570659 WJCKEBGGSQWGCP-UQCOIBPSSA-N 472.045 2.740 30 50 JFEA COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)ccc1O 8662583 JGLWSPPYRTUEQJ-PZDOZLBDSA-N 450.516 2.547 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2 8835081 AJRMFXCHPMGSTN-JOCHJYFZSA-N 495.488 2.624 30 50 JFEA CCOC(=O)C1=c2/c(=C/c3ccccc3OC)c(N)c(C#N)n2C(=O)[C@@H](c2ccccc2OC)S1 13153032 RWTDXWZVLSTIIP-GNBRFLJNSA-N 489.553 2.588 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1cccs1 33578844 FFSPOMOVTLXXBJ-YMFQVDJJSA-N 480.567 2.951 30 50 JFEA COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O 13497398 LSDLXFGLKZGVDT-IBGZPJMESA-N 490.379 2.841 30 50 JFEA CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)o1 2174387 WOZSZIIBTULLMD-UDWIEESQSA-N 466.490 2.953 30 50 JFEA CC1(C)CC(=O)C2=C(C1)N(CCCN1CCOCC1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F 20058615 JFKODXADECUKMM-DEOSSOPVSA-N 493.526 2.925 30 50 JFEA COc1ccc(CN2C=C(C(=O)OCc3noc(-c4ccc(C#N)cc4)n3)C(C)=NS2(=O)=O)cc1 169755101 UUSWODSWXJZGTP-UHFFFAOYSA-N 493.501 2.765 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c(OC)c1 239184821 RARLKUHNCJHCGW-FOPRYUNUSA-N 473.522 2.974 30 50 JFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 11786187 TWCBSPHMLBCDJF-UHFFFAOYSA-N 474.536 2.914 30 50 JFEA CC[C@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 14881118 WOXXVJKGYBSEQI-AREMUKBSSA-N 497.548 2.506 30 50 JFEA CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12 221544060 AJSNFODMFXEQAY-MDZRGWNJSA-N 498.413 2.679 30 50 JFEA CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(C(C)(C)C)cc3)CC2=O)CC1 100424918 WQOKUQXDYKYVKK-UHFFFAOYSA-N 470.683 2.985 30 50 JFEA CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 728064 XNSGNCPQOKPOER-NRFANRHFSA-N 478.530 2.505 30 50 JFEA COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1OC 12576594 YGDBMQPRGFWUOM-JOCHJYFZSA-N 466.534 2.923 30 50 JFEA C=CCn1c(O)c([C@H](c2ccncc2)c2c(O)[nH]c(=S)n(CC=C)c2=O)c(O)nc1=S 95483367 TVSKGDCXKUKXFJ-GFCCVEGCSA-N 457.537 2.896 30 50 JFEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1 1133328 YCMGIDDYGPYZKV-QFIPXVFZSA-N 470.522 2.906 30 50 JFEA CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)C(=O)C1 100565111 QAFNEBOIXAGLRD-UHFFFAOYSA-N 456.631 2.714 30 50 JFEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2cc(OC)cc(OC)c2)c1=O 14992486 GGHKCZSYLLWPLL-UHFFFAOYSA-N 465.506 2.661 30 50 JFEA C[C@@H]1C(=O)NC(=O)N([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)[C@H]1S 25692901 SYJGCOXQNFIQSX-URUIJOEXSA-N 484.530 2.628 30 50 JFEA Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H]3C=C[C@@H](O3)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 257358717 VXRAEPYKGVEFEI-FNAHDJPLSA-N 464.561 2.984 30 50 JFEA COC(=O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)cc1 1168448 VRNKTGGICZTDCK-JUTHHCEFSA-N 492.553 2.628 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 20561245 ROSBMXFMFAAMBN-UPNLOYSTSA-N 485.533 2.998 30 50 JFEA COc1c2c(cc3c1[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@+](C)(CC(N)=O)CC3)OCO2 247691959 WPYCUHCFLWDFDL-FKAPRUDGSA-O 488.564 2.859 30 50 JFEA biogenic C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 253534088 YTQVCBMLJUWKIU-ZXELUEJKSA-N 474.598 2.729 30 50 JFEA biogenic COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 13426783 VSNAQXNYCSVCFB-QFIPXVFZSA-N 470.497 2.753 30 50 JFEA Cc1oc(-c2ccccc2NS(=O)(=O)N(C)C)nc1CNC(=O)c1ccc(C#CC(C)(C)O)cc1 14996145 VGSPCMXHTXWSKO-UHFFFAOYSA-N 496.589 2.921 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccccc2c1=O 20169218 FDBWGZRAOYDOBP-OTPBECDQSA-N 495.528 2.986 30 50 JFEA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 252680230 XTKJCJCPPRSNNR-DJRXRVBASA-N 462.587 2.635 30 50 JFEA biogenic COC(=O)c1cccc(N/N=C2\C(=O)Nc3ccc(S(=O)(=O)NCc4ccc(F)cc4)cc32)c1 114100593 AFUSXRUYBQFNGT-UHFFFAOYSA-N 482.493 2.859 30 50 JFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccco1 19883235 JLUKFKWDQDVACI-SFHVURJKSA-N 461.312 2.953 30 50 JFEA C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)c(Cl)c1)C2 12279957 XJYVTHOLMITQAU-UHFFFAOYSA-N 472.947 2.990 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1 19723293 AZXWJLVXOCIIBY-ZKYUUJBMSA-N 457.523 2.888 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1O 101639511 KRLLFZQERKTYRK-PEJCYZQWSA-N 464.259 2.537 30 50 JFEA C=CCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCCc1ccc(F)cc1 14995676 AQIYOWNYUQBDSJ-YADHBBJMSA-N 450.518 2.552 30 50 JFEA C[C@]12C=CC(=NOCC(=O)N3C[C@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 253533111 AKYJOMTULZVOCZ-GIZNBKTGSA-N 486.609 2.895 30 50 JFEA biogenic C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 253534083 YTQVCBMLJUWKIU-BALJACFJSA-N 474.598 2.729 30 50 JFEA biogenic C=CCN1C[C@H](C(=O)NCc2nc(-c3ccccc3NC(=O)c3ccccn3)oc2C)CC1=O 299772404 WHUHUAIDSJBWBX-QGZVFWFLSA-N 459.506 2.948 30 50 JFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCOCC1)C2 14748470 VMJFZFGQOXZGSU-QFIPXVFZSA-N 464.610 2.737 30 50 JFEA COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)c3cc(C)on3)cc2)c(OC)c1 20353773 HGJPYSXORRZOAH-OEAKJJBVSA-N 458.496 2.955 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1755354 CAFXWKUKEAMHBX-CNSVBDKNSA-N 480.567 2.951 30 50 JFEA CCC[C@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(CCc2ccccn2)C1=O 12165184 APXLAJFVXSYLAR-AREMUKBSSA-N 482.581 2.605 30 50 JFEA C=CCN1C(=O)[C@]2(N[C@H](CCSC)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c2ccccc21 169620694 SCJDKZKCFMQTQE-MRESPNAKSA-N 461.587 2.941 30 50 JFEA C=CCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N(C)Cc1cn(C)nc1C(F)(F)F 1760507495 KEXPIPNPYAIEOP-UHFFFAOYSA-N 483.520 2.770 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H](O)c3cccc(O)c3)C(=O)[C@@]12C 253411920 PHHNXDFRROEQDY-GWLSYYLCSA-N 479.485 2.597 30 50 JFEA biogenic CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC=C2C3=C/C(=N\O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 257361223 NISNRXHXSLWTHW-AIRIIVEMSA-N 477.642 2.920 30 50 JFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 33734414 CNDJODCFGSDQDQ-ZQBYOIRZSA-N 473.522 2.976 30 50 JFEA C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 253533626 OLTUSUQAQZSEMW-BLMHZMMESA-N 462.587 2.633 30 50 JFEA biogenic CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)C#Cc1ccccc1)C2 14542944 RRQHRGKHSLNZNR-UHFFFAOYSA-N 467.573 2.802 30 50 JFEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 9261729 CRBZIXQXMOXDEZ-IBGZPJMESA-N 467.551 2.667 30 50 JFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@]12C(=O)N(C)c1ccccc12 9969649 HAJFSJHHWBZNGG-RUZDIDTESA-N 450.491 2.749 30 50 JFEA CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 31155872 SNGHLUWTFLYPMT-JPRNBFAHSA-N 484.501 2.943 30 50 JFEA biogenic,in-vitro C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 16701247 QBYQKJOGKDQSPC-GOBJLOIFSA-N 491.594 2.763 30 50 JFEA CCOC(=O)/C(C#N)=N/Nc1ccc(NC(=O)c2ccc(N/N=C(\C#N)C(=O)OCC)cc2)cc1 16666928 BXLRIZHIFMKWSX-CZYCKNNWSA-N 475.465 2.648 30 50 JFEA CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C 253501596 MAPFPOBNGDJZDM-VPXOTIMISA-N 460.571 2.843 30 50 JFEA CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC=C2C3=C/C(=N\O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C 257361225 NISNRXHXSLWTHW-IYSGUFMESA-N 477.642 2.920 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 20561248 ROSBMXFMFAAMBN-OTPBECDQSA-N 485.533 2.998 30 50 JFEA COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 8779487 ZBBBIEXAUJVBIU-HSZRJFAPSA-N 496.560 2.931 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H](O)c3cccc(O)c3)C(=O)[C@@]12C 253411921 PHHNXDFRROEQDY-NGMZNZPNSA-N 479.485 2.597 30 50 JFEA biogenic CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 253534192 JYPMSJITQKQQAN-URHLNTMDSA-N 458.551 2.945 30 50 JFEA N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)CCC2 6328242 SJJCZQPBDPQMMQ-UHFFFAOYSA-N 466.548 2.764 30 50 JFEA CCOC(=O)[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 221544178 XQLGFDHONDELJD-MDZRGWNJSA-N 499.306 2.967 30 50 JFEA C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)NCc1ccccc1 9261396 ICCJIEOGWIHKRP-UHFFFAOYSA-N 451.552 2.811 30 50 JFEA COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)SC1=NS(=O)(=O)c1ccccc1 1857796496 LEKOKVKFMIFUIE-GOSISDBHSA-N 479.555 2.880 30 50 JFEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1O 105214608 AIRTUDLJZBLOBJ-SVSZDKMXSA-N 466.275 2.927 30 50 JFEA N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 20614393 VKPBEPBZCIVKGY-XMMPIXPASA-N 497.555 2.905 30 50 JFEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1 19898496 JJBINJTXVQAKCJ-QFIPXVFZSA-N 452.507 2.614 30 50 JFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 20561115 HLDSFYHUBHTPNC-OWOPXTPDSA-N 488.493 2.875 30 50 JFEA Cc1[nH][n+]([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\[S+]=C(O)N=C1Nc1ccc(Cl)cc1 334159184 XDABTMHFHJLFIO-GESOSKEOSA-P 452.989 2.525 30 50 JFEA C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n32)cc1 2189745 VRJMWHCNATYASE-UHWDDTASSA-N 495.513 2.864 30 50 JFEA Cc1cc(S(=O)(=O)NC(=O)CCc2ccccc2C#N)oc1C(=O)N[C@H]1CCCN2CCCC[C@@H]12 1875325301 VLIAREGWCJEFSP-SFTDATJTSA-N 498.605 2.644 30 50 JFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 12382761 MBUBPUXWDABDFE-QFIPXVFZSA-N 451.523 2.779 30 50 JFEA Cc1cc(F)ccc1-c1nc(NCC/N=C(\N)NC#N)nc2c1ccc(=O)n2-c1c(F)cccc1F 36479183 ZQFBVJBAWLZLOM-UHFFFAOYSA-N 492.465 2.971 30 50 JFEA in-vitro CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC=C2C3=C/C(=N\O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C 257361224 NISNRXHXSLWTHW-AUVMPGDVSA-N 477.642 2.920 30 50 JFEA C[C@@H]1O[C@@H]2O[C@](C)(C#N)O[C@@H]2[C@H](OC(=O)COc2ccccc2)[C@H]1OC(=O)c1ccccc1 248058162 ZEHIAVWCEANTOE-MLOZVNPNSA-N 453.447 2.603 30 50 JFEA Clc1ccccc1-c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1 8694751 ROQCMZAMOPWJRX-BUVRLJJBSA-N 469.933 2.904 30 50 JFEA Cc1c(NC(=O)Cc2noc(-c3ccn(-c4cccc(C#N)c4)n3)n2)c(=O)n(-c2ccccc2)n1C 904259980 DKSSKFXNVDFAEP-UHFFFAOYSA-N 480.488 2.773 30 50 JFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(F)cc1 19883200 AOEWDBOVZMMWBY-NRFANRHFSA-N 489.569 2.606 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(O)c1 20561570 AKYMVJSQYVFXRS-JBYOLUDKSA-N 457.523 2.973 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc(I)c1OC 245226630 GXBWPKLPHIEJHL-NNWUJNNLSA-N 478.286 2.695 30 50 JFEA COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 9327433 ZEBQEEQXFTZSGI-WYMPLXKRSA-N 452.902 2.590 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1C 9019454 UKKVONXGPIMCGS-HSZRJFAPSA-N 496.560 2.931 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(O)c(OC)c1 239184820 RARLKUHNCJHCGW-CCMJGWDWSA-N 473.522 2.974 30 50 JFEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3snnc3C)CC2)C1=O 12100092 MGOBBEUVYXJKCR-XMMPIXPASA-N 465.579 2.645 30 50 JFEA Cc1cc(S(=O)(=O)NC(=O)CCc2ccccc2C#N)oc1C(=O)N[C@H]1CCCN2CCCC[C@H]12 1875325295 VLIAREGWCJEFSP-LEWJYISDSA-N 498.605 2.644 30 50 JFEA CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4762914 MUIZYPJIKIZSMN-XWRIVVANSA-N 457.523 2.888 30 50 JFEA C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCN1CCOCC1 19867814 YPNMBKYBJOWZTF-UHFFFAOYSA-N 490.680 2.907 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 35898266 UFCZJOQOUMPATA-JEWAVWJGSA-N 487.549 2.897 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 4763642 DYMIYPIGNVLNED-DRWCTHJISA-N 481.501 2.596 30 50 JFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccccc2c1=O 20363231 BBODAHSOYNAGOG-UOXRKKOCSA-N 451.475 2.969 30 50 JFEA C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21 226818374 GHAOPEFWAWKIKB-NTUVXCKYSA-N 480.615 2.776 30 50 JFEA COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 13451241 BOJVRHWOONVCCZ-DEOSSOPVSA-N 496.560 2.931 30 50 JFEA [N-]=[N+]=Nc1ccc(C(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325820714 ONVPZMXPSUUBNN-SFHVURJKSA-N 489.492 2.652 30 50 JFEA NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCCN1CCOCC1 218559715 IXJSQDSVBDXNRQ-UHFFFAOYSA-N 463.401 2.807 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1 16115158 POZIZVCTVVNEQK-JDCXBEBJSA-N 474.538 2.890 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 33834380 VCMCLBGSHOFJHZ-WHIIXXIBSA-N 473.522 2.594 30 50 JFEA Cc1cc(S(=O)(=O)NC(=O)CCc2ccccc2C#N)oc1C(=O)N[C@@H]1CCCN2CCCC[C@H]12 1875325298 VLIAREGWCJEFSP-NHCUHLMSSA-N 498.605 2.644 30 50 JFEA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(OCC#N)cc6)[C@@H]45)[C@H]3C2=O)cc1 252430878 PNHQYAARBFXBNH-VCVMTHIISA-N 471.469 2.689 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(O)c1 20169157 UAODTNFPIIUOGT-NQZBTDCJSA-N 473.522 2.594 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H](O)c3ccc(O)cc3)C(=O)[C@@]12C 253403394 HDJQLGFFHYCRBY-NGMZNZPNSA-N 479.485 2.597 30 50 JFEA biogenic COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1OC 8779781 RQKZPANBRYNUEY-IBGZPJMESA-N 458.536 2.676 30 50 JFEA C[C@@H]1C(=O)NC(=O)N([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)[C@@H]1S 25692893 SYJGCOXQNFIQSX-AEAOUCQESA-N 484.530 2.628 30 50 JFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 17137651 ZYYADJMFEYBBPM-IBGZPJMESA-N 478.954 2.815 30 50 JFEA C[C@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 257173469 OLTUSUQAQZSEMW-DUTJLZMYSA-N 462.587 2.633 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 253534085 YTQVCBMLJUWKIU-NQWCDHNASA-N 474.598 2.729 30 50 JFEA biogenic CCOc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 4761727 GJHONMYJTILUHR-ONTRVFCTSA-N 457.523 2.888 30 50 JFEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 19883352 JWEKEBNLYVMXMM-QFIPXVFZSA-N 470.497 2.753 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccccc1 16114974 WZIYQHBUMKNYAS-JDCXBEBJSA-N 474.538 2.890 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC 35898267 UFCZJOQOUMPATA-ZFGLAFRWSA-N 487.549 2.897 30 50 JFEA CC(=O)O[C@H]1[C@@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C=O)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 1775953482 FRUGXBQKMCOIBP-CPUXBPEFSA-N 456.535 2.979 30 50 JFEA C=CCN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21 12343758 XYTWOBASLVXYDC-PHIZWAGYSA-N 499.433 2.740 30 50 JFEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c1 19898498 JJBINJTXVQAKCJ-JOCHJYFZSA-N 452.507 2.614 30 50 JFEA O=C1[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)[C@@H]2C(=O)N1O 216188950 HKYAEOQMEFVNMJ-NJXZPNJMSA-N 453.920 2.836 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 257372752 UFLLAIAWPSWXOC-UEJQUFBTSA-N 489.613 2.518 30 50 JFEA CN(c1ccc(OCC(=O)N2CC(=O)Nc3ccc(C#N)cc32)cc1)S(=O)(=O)c1cccs1 1875335206 WKDZHVIKJQKBDK-UHFFFAOYSA-N 482.543 2.809 30 50 JFEA Cc1nscc1NC(=O)N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1 2325897274 SQQRRACQCFJNFW-OAQYLSRUSA-N 491.573 2.508 30 50 JFEA C#CCN(C)C/C=C/C(=O)N1CCN(C(=O)c2ccc3c(c2)ncn3Cc2ccccc2OC)[C@@H](C)C1 1875375593 FMWSIFCCRUIUAZ-NJTIBFSMSA-N 499.615 2.887 30 50 JFEA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3ccc(OCC#N)cc3)[C@@H]42)cc1 252430672 CYYRCAGFNPTTNN-YPFPNKMGSA-N 485.496 2.940 30 50 JFEA CCOC(=O)c1c(C)[nH]c(C)c1C(=O)[C@@H](C#N)C(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1 917504718 GFZLSMMWMUMPPA-KRWDZBQOSA-N 473.551 2.881 30 50 JFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 2950201 NFCKCSNJCABONO-KGENOOAVSA-N 475.504 2.983 30 50 JFEA C=CCOc1ccccc1CN1CCc2nnc([C@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1 12148914 QNKBLAUYAPDYDS-NZQKXSOJSA-N 453.587 2.751 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)ccc1OC 20169144 ZJHLMHRYKWRQKJ-OTPBECDQSA-N 487.549 2.897 30 50 JFEA CC[C@H](OC(=O)CN1C(=O)C(=O)c2ccccc21)C(=O)Nc1sc2c(c1C#N)CCCC2 2783548 YYEYNQNCYWLOID-KRWDZBQOSA-N 451.504 2.988 30 50 JFEA CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4762905 MUIZYPJIKIZSMN-ONTRVFCTSA-N 457.523 2.888 30 50 JFEA CN(C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C#Cc3ccccc3)CC2)C1=O 12149125 CZRFHRDXWAWMIF-GDLZYMKVSA-N 486.616 2.762 30 50 JFEA CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC 20177256 KYMNZRWWPFSTSK-UPNLOYSTSA-N 487.549 2.897 30 50 JFEA C=CCN(CC=C)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12034645 ZFGKIWVROYOLIV-OAQYLSRUSA-N 467.541 2.953 30 50 JFEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 16286582 YOZAHOFVSPISBL-HJPURHCSSA-N 493.516 2.829 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1755358 CAFXWKUKEAMHBX-FNGUVFISSA-N 480.567 2.951 30 50 JFEA CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O 12405078 KXOWVZNVTQLQPD-RGEXLXHISA-N 470.455 2.987 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 16115824 ILQDBWSIMICHHE-CKNGIZQFSA-N 461.499 2.873 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 4787590 DCINNQZENLZGPP-OWOPXTPDSA-N 493.940 2.857 30 50 JFEA COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC 12576644 RQKORJZYZFHFMV-HXUWFJFHSA-N 458.486 2.991 30 50 JFEA CCOc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 95201986 SGGGOYSWCPRGFX-HXUWFJFHSA-N 457.483 2.526 30 50 JFEA C[C@H]1CN(C(=O)[C@H]2COc3ccccc3O2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 136872258 GLKZHKPLCDJVSS-OGNPXWKVSA-N 461.565 2.728 30 50 JFEA Cc1ccc(S(=O)(=O)n2cc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)c3ccccc32)cc1 15857618 FKQARQRLYBWHHQ-NMONLQQWSA-N 470.532 2.583 30 50 JFEA COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253533787 RKYPLHATGRPXGA-PVPFYUSNSA-N 488.625 2.818 30 50 JFEA biogenic COc1cc(Br)c2nc(N3CCC[C@H](N=c4ccc(C#N)c[nH]4)C3)[nH]c(=N)c2c1 1875335232 XLVRNFQPFPXBEQ-ZDUSSCGKSA-N 454.332 2.583 30 50 JFEA Cc1cc(NC(=O)N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)sn1 2325897437 XFRXQAZYRLTBNA-FQEVSTJZSA-N 491.573 2.508 30 50 JFEA COc1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCN(S(=O)(=O)C(C)C)CC3)C2=O)cc1 252506894 WCTATIJVLKGCDF-HYARGMPZSA-N 472.563 2.873 30 50 JFEA biogenic COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1S(=O)(=O)N1CCOCC1 837330 MYSQRUWVJQRSTK-UHFFFAOYSA-N 461.565 2.780 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)Nc3nccs3)C(=O)[C@@]12C 253411053 OCSDXIPJQNXGTR-VLSFKVKESA-N 497.529 2.644 30 50 JFEA biogenic CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@]12C 257349112 LPJFOLFEQDXASW-AQWDPVHMSA-N 476.566 2.897 30 50 JFEA C#Cc1cncc(C(=O)N2CCC3(CC2)CN(C(=O)[C@@H]2CCC[C@@H]2O)Cc2ccccc2O3)c1 1875361067 PDHPYOSGGHVEQK-PKTZIBPZSA-N 459.546 2.620 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 9272758 IMOGXXVBFAMWKO-JOCHJYFZSA-N 481.505 2.822 30 50 JFEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 8744017 LNFMMCDZUFREKO-JOCHJYFZSA-N 451.523 2.781 30 50 JFEA C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl)c1ccccc1O 100267669 RHGOFJBYFARAPQ-DHRITJCHSA-N 452.902 2.677 30 50 JFEA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C 1772491696 WJOHZNCJWYWUJD-BLWSNNRHSA-N 494.531 2.938 30 50 JFEA O=C(C#Cc1ccccc1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N([C@H]3CCOC3)C2=O)CC1 12036795 UNOPIZBYGUUWCH-CUBQBAPOSA-N 489.547 2.738 30 50 JFEA C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1)c1ccc(O)cc1 5297830 RPRNRMNPRTZQKH-ROTLSHHCSA-N 483.326 2.776 30 50 JFEA CCCCCCCC(=O)N[C@@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl 100497470 FFIUNKWFNFHNLV-YPMHNXCESA-N 466.884 2.811 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC 4766144 MASSNBWMOCDRDM-CFSSXQINSA-N 473.522 2.506 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 20407587 JQVJNXWRJGKHCQ-UPNLOYSTSA-N 495.528 2.904 30 50 JFEA COc1cc(OC)c(OC)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 252489622 JUYKPHCOBIJWLY-AOOMUMSASA-N 456.524 2.971 30 50 JFEA C=CCOc1ccccc1CN1C[C@H](Sc2nccn2C)C[C@H]1C(=O)N1CCCN(C)CC1 12245085 ROTKVCFJOARZRG-YADHBBJMSA-N 469.655 2.884 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 16346876 XZSIBNOTUHHFOF-RDBACFOTSA-N 488.493 2.874 30 50 JFEA Cn1c(=O)nc(O)c2nc(C/C(=N/c3ccc(Br)cc3)c3ccccc3)c(=O)[nH]c21 1775970591 HPJADVMKTQJIMB-HAHDFKILSA-N 466.295 2.848 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCC(=O)O)C(=O)[C@@]12C 253412089 PVAOTRLYHPZCMC-JYFCICGUSA-N 457.479 2.803 30 50 JFEA biogenic CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 20169216 FDBWGZRAOYDOBP-UPNLOYSTSA-N 495.528 2.986 30 50 JFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1F 17123874 XFIOALHFMQRIGO-HXUWFJFHSA-N 476.526 2.691 30 50 JFEA CC1(C)C(=O)C=CC(=O)C(C)(C)C(=O)C=CC(=O)C(C)(C)C(=O)C=CC(=O)C(C)(C)C(=O)C=CC1=O 254209924 ZESYLGKHDBKSPD-UHFFFAOYSA-N 496.556 2.882 30 50 JFEA O=C(C#Cc1ccccc1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N([C@@H]3CCOC3)C2=O)CC1 12036789 UNOPIZBYGUUWCH-UFHPHHKVSA-N 489.547 2.738 30 50 JFEA CC[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@H]4C=CC(=O)C5=C(O)[C@H](NC5=O)[C@@H](O)CCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21 2332918225 IJOMIIDEKGZJJF-FBRNSLJSSA-N 494.632 2.986 30 50 JFEA CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 71788236 NCFVVSXVXQRYFS-QGZVFWFLSA-N 477.514 2.584 30 50 JFEA in-vitro CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CCC4=CC(=O)CC[C@]4(COC(C)=O)[C@@H]3[C@H](OC(C)=O)C[C@]12C 257349113 LPJFOLFEQDXASW-FAXIFJKOSA-N 476.566 2.897 30 50 JFEA CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 1065089 NERILMCXNQDQPJ-HXUWFJFHSA-N 467.547 2.678 30 50 JFEA CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OC(=O)c1ccc(OC)cc1 16115031 QPRGVAXITRGLQU-BYWZACNXSA-N 471.491 2.709 30 50 JFEA COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)c(OC)c1 1062947 MVIVSSRJEHMYDN-WNOXZJQASA-N 478.526 2.570 30 50 JFEA COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 1436567 LQVQZWVWGLBZIN-LJQANCHMSA-N 487.965 2.942 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 35898340 AZXWJLVXOCIIBY-MMACOIQUSA-N 457.523 2.888 30 50 JFEA C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl 2563961 JEDYYFXHPAIBGR-UHFFFAOYSA-N 474.819 2.873 30 50 JFEA biogenic,in-vitro CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1 35898351 PTGJRCWJYMIUCT-YFZFPPMRSA-N 457.523 2.975 30 50 JFEA COc1ccc(CNC(=O)c2ccc(Cl)c(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 15941329 JWDNCRARFIGCNJ-ZWKOTPCHSA-N 465.984 2.768 30 50 JFEA C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccccc1 1857795541 KXJNVASTHYNKNF-GOSISDBHSA-N 459.549 2.899 30 50 JFEA Cc1cc(S(=O)(=O)NC(=O)CCc2ccccc2C#N)oc1C(=O)N[C@@H]1CCCN2CCCC[C@@H]12 1875325300 VLIAREGWCJEFSP-RTWAWAEBSA-N 498.605 2.644 30 50 JFEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1 1133330 YCMGIDDYGPYZKV-JOCHJYFZSA-N 470.522 2.906 30 50 JFEA O=C(NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 71788230 PGMBMJCWSOQENR-FQEVSTJZSA-N 497.504 2.595 30 50 JFEA C=CCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 2064918 OEPUVUZSSQKGBP-UHFFFAOYSA-N 454.932 2.863 30 50 JFEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1O 100182644 AIRTUDLJZBLOBJ-IQVBRWSCSA-N 466.275 2.927 30 50 JFEA COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2ccc(O)cc2)=C(O)C1=O)c1ccc(O)cc1 218116601 JJTGGNKHLSFIOK-ROUUACIJSA-N 496.468 2.867 30 50 JFEA biogenic COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 6498803 CETJHPDEKHSOBQ-BXKMTCNYSA-N 478.545 2.929 30 50 JFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 8817269 IWXZKGJOGOFHJM-NRFANRHFSA-N 451.479 2.814 30 50 JFEA 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 239119545 IUPCWCLVECYZRV-SPOKBXCRSA-N 581.747 2.670 30 50 JFEA in-man CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3ccc(O)c(O)c3)C(=O)[C@@]12C 253402906 GTMGUNDXZWZLLX-CTSWPSOHSA-N 479.485 2.812 30 50 JFEA biogenic COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F 1560403811 JGHVXJKGYJYWOP-UHFFFAOYSA-N 451.842 2.595 30 50 JFEA in-vitro COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC 4766157 MASSNBWMOCDRDM-YHBQJITHSA-N 473.522 2.506 30 50 JFEA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)C#Cc4ccccc4)CC3)C2=O)cc1 14963279 MNMGJAZTDBKMCK-MHZLTWQESA-N 459.546 2.839 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1Cl 12757672 MHHZRZUNXCGNNR-HXUWFJFHSA-N 457.914 2.654 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 4787130 PAZGABQQAFMYLM-WHIIXXIBSA-N 473.522 2.506 30 50 JFEA C=CCN(CC=C)C(=O)c1cn(CCOC)cc(C(=O)NCCc2cccc(Cl)c2)c1=O 12218221 MYBPZZXGXNOQCQ-UHFFFAOYSA-N 457.958 2.935 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1 19912627 CWZWFKCXDTZMFT-YJADQXIJSA-N 476.554 2.982 30 50 JFEA C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(OC)cc21 226818351 RNJTWPAZJXFPGF-NTUVXCKYSA-N 480.615 2.776 30 50 JFEA C=C(C)[C@@H]1CC=C(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2OC)CC1 12199811 JUQYACUEEBKJFL-MZYLBHOOSA-N 450.587 2.959 30 50 JFEA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(OCC#N)cc6)[C@@H]45)[C@H]3C2=O)cc1 252430671 CYYRCAGFNPTTNN-VCVMTHIISA-N 485.496 2.940 30 50 JFEA COC(=O)CSCC(=O)[C@@]1(O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1 253499935 RSOVQQJKSMPCRP-WBLKUTFMSA-N 450.597 2.696 30 50 JFEA biogenic CCOC(=O)c1ccc(NC(=S)N2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1 100424538 YSARXVQQDBXBJH-UHFFFAOYSA-N 486.638 2.609 30 50 JFEA Cc1cc(=O)oc2c(/C=N/CC(O)C/N=C/c3c(O)ccc4c(C)cc(=O)oc34)c(O)ccc12 334160348 BNGMJGHEDSQUSB-LYXAAFRTSA-N 462.458 2.826 30 50 JFEA C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)s1 2710175 GOCOXVVYPFDGII-UHFFFAOYSA-N 460.990 2.743 30 50 JFEA Cn1c(=O)c2c(nc(N/N=C/c3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O 9445715 GLSZGPUBHFHEQV-FSJBWODESA-N 467.327 2.691 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCO2 6143612 KTDDPRPTSZVKLW-JOCHJYFZSA-N 468.481 2.855 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1 35079480 UNBZVPROFPIUJB-JEWAVWJGSA-N 487.549 2.984 30 50 JFEA C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl)c1ccc(O)cc1 71782595 ODQOXPKXECFEPD-DHRITJCHSA-N 452.902 2.677 30 50 JFEA C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 18219735 MRXPWTPXAZZCSK-UHFFFAOYSA-N 462.535 2.932 30 50 JFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1cccc([N+](=O)[O-])c1)n2Cc1cccc(Br)c1 35132655 XSLJZWHQYTWYGP-YVNNLAQVSA-N 498.297 2.588 30 50 JFEA COc1ccc(/C(C)=N/N=C(/N)S[C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1F 100293484 GCULSOPXEZQUMT-PKOLSWDWSA-N 458.471 2.637 30 50 JFEA CC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C1=O 73280837 ZESYLGKHDBKSPD-LUHLCGLTSA-N 496.556 2.882 30 50 JFEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCC1C3CC4CC(C3)CC1C4)C2 14538433 XXWZXNUHBSEHJM-LZQJVVKJSA-N 451.659 2.976 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc(I)c1OC 245226629 GXBWPKLPHIEJHL-CNCDPAPKSA-N 478.286 2.695 30 50 JFEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O 6576664 YFNQXFWZDSWJQG-KJRLAJNESA-N 452.301 2.809 30 50 JFEA CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1C 8860086 OSKUFROUKFPIMP-JOCHJYFZSA-N 496.564 2.504 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1C 9019455 UKKVONXGPIMCGS-QHCPKHFHSA-N 496.560 2.931 30 50 JFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 12489629 GTRRTIAJIVRLQS-HSZRJFAPSA-N 494.548 2.866 30 50 JFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3ccc(OC)c(OC)c3OC)CC2)C1=O 299766339 CLRASTWUDGUGBR-XMMPIXPASA-N 459.543 2.841 30 50 JFEA O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)Nc1ccc(C(=O)NCCc2ccccc2)cc1 919760545 QDXTYIKORXBXHB-UHFFFAOYSA-N 476.558 2.726 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(Cl)cc2)cc1 19885693 FZXCHFXTPYCEQB-NRFANRHFSA-N 455.942 2.832 30 50 JFEA CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC=C2C3=C/C(=N\O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]21C 257361226 NISNRXHXSLWTHW-KLXZYMSHSA-N 477.642 2.920 30 50 JFEA COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253533790 RKYPLHATGRPXGA-ZQDAMAOUSA-N 488.625 2.818 30 50 JFEA biogenic C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 9190137 BIPBXVVUPXSLAY-UHFFFAOYSA-N 455.496 2.505 30 50 JFEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)N[C@@H]3CN4CCC3CC4)C(=O)C[C@H]1C)C2=O 1857526321 ADBVJFRVKXFNLL-UVMYPVIVSA-N 488.968 2.807 30 50 JFEA COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OC(=O)c1ccc(Cl)cc1 16115768 YXIKVKJHTHYXEW-CPHRPENTSA-N 461.883 2.964 30 50 JFEA O=C(CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 113078368 BGPXUJXGIVJFGP-UHFFFAOYSA-N 452.463 2.539 30 50 JFEA C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc(C)cs1 9261242 CELKHRNWMYKBNC-UHFFFAOYSA-N 488.595 2.907 30 50 JFEA CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1 17112694 KFMLKZPCSPCPLX-OAQYLSRUSA-N 488.562 2.647 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 33834381 VCMCLBGSHOFJHZ-DYHNYNMBSA-N 473.522 2.594 30 50 JFEA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 252680231 XTKJCJCPPRSNNR-ZJASCOGOSA-N 462.587 2.635 30 50 JFEA biogenic COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1 6498802 CETJHPDEKHSOBQ-MZNJEOGPSA-N 478.545 2.929 30 50 JFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@]12C(=O)N(C)c1ccccc12 9969648 HAJFSJHHWBZNGG-VWLOTQADSA-N 450.491 2.749 30 50 JFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccccc1F 19883250 WWPNMJNLKYLLIT-OAQYLSRUSA-N 489.569 2.606 30 50 JFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1cc(Br)ccc1O)n2CCc1ccccc1 5295605 DVYRPIFNZKAWCR-FMCGGJTJSA-N 483.326 2.580 30 50 JFEA C[C@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 257173471 OLTUSUQAQZSEMW-KXRAQXKNSA-N 462.587 2.633 30 50 JFEA CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13 4916381 KBKUJJFDSHBPPA-ZNCGZLKOSA-N 458.551 2.915 30 50 JFEA biogenic,in-vitro COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Cl)c1 17163315 HQGPQIWZLRUBGT-LJQANCHMSA-N 478.954 2.815 30 50 JFEA CCCCCCn1c(N/N=C\c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C 36237433 RACDVARCOLXJIZ-NHDPSOOVSA-N 463.336 2.918 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 35079482 UNBZVPROFPIUJB-ZFGLAFRWSA-N 487.549 2.984 30 50 JFEA CC(=O)O[C@H]1[C@@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(CO)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 1775937572 KDRVIPFIZZDLGB-CPUXBPEFSA-N 458.551 2.772 30 50 JFEA CN/N=C(\C(=O)Nc1cccc(Cl)c1C)[C@@H](C(=O)OC)c1nc2cc(C)c(C)cc2[nH]c1=O 25574342 PNJLLKFVEQFAMQ-IVXOWFIJSA-N 469.929 2.972 30 50 JFEA C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC3CCN(c4ccccc4C#N)CC3)n(C)c2)C1 1875328302 KJWOBYGSFWCIIZ-GOSISDBHSA-N 469.611 2.716 30 50 JFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(Br)cc1 19882573 HHWXYIYXPKQUOJ-IBGZPJMESA-N 472.339 2.755 30 50 JFEA COc1ccc(C(=O)Oc2c(Cl)cc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)cc2OC)cc1 6626783 AIAJXFSLIJIASV-VYPBGABDSA-N 491.909 2.973 30 50 JFEA C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3CCOCC3)cc(=O)c2O)cc1OC 217618604 YIFLHVALMINSNU-LJQANCHMSA-N 473.522 2.836 30 50 JFEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1OC 4766161 MASSNBWMOCDRDM-VIZZQPHQSA-N 473.522 2.506 30 50 JFEA CC(/C=C/c1ccccc1)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1C 5313379 TXTONSBSBFLQPK-LTFHNPJZSA-N 488.548 2.673 30 50 JFEA N#Cc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCC2 12860729 SHUHLPITWKSIBL-UHFFFAOYSA-N 457.537 2.980 30 50 JFEA C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2ccccc2C12CCN(C(=O)Cn1nc(C)nc1C)CC2 299764646 CAQDZBBMVNEQMP-RPWUZVMVSA-N 463.582 2.607 30 50 JFEA N#Cc1ccc(C2(NC(=O)Nc3ccc4c(c3)CN([C@@H]3CCC(=O)NC3=O)C4=O)CCC2)cc1 2325901788 XZPNFDSULBDNRL-HXUWFJFHSA-N 457.490 2.520 30 50 JFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1 8740589 GNQAQIOBYWFNNG-QFIPXVFZSA-N 451.523 2.779 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1cccs1 16699770 RQZIZFRAKILAPL-YMFQVDJJSA-N 480.567 2.951 30 50 JFEA C=CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O 19835758 JEOIARANUHAQTL-IBGZPJMESA-N 466.582 2.702 30 50 JFEA Cc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 1712417 KPFDKWNWYAXRNJ-WOJBJXKFSA-N 470.565 2.934 30 50 JFEA biogenic,in-vitro C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 16286579 YOZAHOFVSPISBL-QMHKHESXSA-N 493.516 2.829 30 50 JFEA COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC 19958465 MBORYMITGVXJNZ-HXUWFJFHSA-N 456.495 2.597 30 50 JFEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccc([N+](=O)[O-])c1 20193136 YMJNERGPFAQSLG-FQEVSTJZSA-N 453.451 2.854 30 50 JFEA Cc1[nH][n+]([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\[S+]=C(O)N=C1Nc1ccc(Cl)cc1 334159185 XDABTMHFHJLFIO-MBBOSUJBSA-P 452.989 2.525 30 50 JFEA O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)[C@@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 5809446 WKICHCKLCBACCD-DZGCQCFKSA-N 454.178 2.966 30 50 JFEA C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)/C(F)=C/c1ccccc1)C2 11998238 IQRACBGSSKTRRK-VBKFSLOCSA-N 464.540 2.894 30 50 JFEA CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@@]3(O)[C@]23O[C@@H]3[C@@H]1O 138039117 AKOANWZRKXOJTC-ZWNZASDISA-N 453.579 2.960 30 50 JFEA biogenic,in-vitro COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)cc1 239174584 QGRSDRKOBWOVQF-ONTRVFCTSA-N 457.523 2.973 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 253533899 UFLLAIAWPSWXOC-OBCMOJATSA-N 489.613 2.518 30 50 JFEA biogenic N#Cc1sc2ccccc2c1N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1875356878 XIMCSHAVBIMQDS-UHFFFAOYSA-N 469.592 2.515 30 50 JFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 19883847 FKEDPANYCSRMLE-FQEVSTJZSA-N 455.442 2.644 30 50 JFEA 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)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253498762 QHCQNAGGXZTXNU-UBNFRNDLSA-N 498.620 2.733 30 50 JFEA biogenic C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 253533896 UFLLAIAWPSWXOC-KRCXLNHCSA-N 489.613 2.518 30 50 JFEA biogenic O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 9354974 YAJKFUQIRUCPII-HXUWFJFHSA-N 455.442 2.644 30 50 JFEA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC3)CC1 11880424 KWLXUBXHBJIKOO-QHCPKHFHSA-N 467.610 2.712 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3c(C)n[nH]c3C)C(=O)[C@@]12C 253414209 WUDVWBJQILZGKX-JYFCICGUSA-N 451.479 2.698 30 50 JFEA biogenic C=CCOc1ccc(C(F)(F)F)cc1C(=O)N(CC(=O)NC)C[C@@H]1CCn2ccnc2C1 1875303751 LTEYFHJIUYAWNR-OAHLLOKOSA-N 450.461 2.918 30 50 JFEA CCN1C(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccc(S(N)(=O)=O)cc1 13153533 PUCZKIBAWVZZHE-NKWDDMGQSA-N 460.581 2.931 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC 35898275 ZJHLMHRYKWRQKJ-ZFGLAFRWSA-N 487.549 2.897 30 50 JFEA N#Cc1ccccc1CN1CCCNC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875239820 ACTBVGCUACSDHM-SNUWEPMUSA-N 469.589 2.607 30 50 JFEA COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc(Cl)c1OS(=O)(=O)c1ccccc1 2918076 FXAUOTZUENVBRT-SBUZPKSBSA-N 497.938 2.513 30 50 JFEA COc1cc(/C=C2\S/C(=N/S(=O)(=O)c3ccc(C)cc3)NC2=O)c([N+](=O)[O-])cc1OC 13590812 KSEVUTUFUICEMN-MFOYZWKCSA-N 463.493 2.869 30 50 JFEA CC(C)N1C[C@@H](OCc2ccc(F)cc2)CN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC1=O 14530913 MBQQLKLKLWROFO-NRFANRHFSA-N 456.514 2.819 30 50 JFEA 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 239119547 IUPCWCLVECYZRV-MYKPWIOXSA-N 581.747 2.670 30 50 JFEA in-man C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccnc1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21 227250921 NIYRPKBLFMQILG-JJEOQYAHSA-N 468.579 2.907 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 252679967 UFLLAIAWPSWXOC-AZFDKITHSA-N 489.613 2.518 30 50 JFEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1OC 8892524 MZXAVBNDWWPWNX-QFIPXVFZSA-N 470.497 2.753 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1C 9008915 ATCHIARZOIJKDQ-JOCHJYFZSA-N 451.523 2.699 30 50 JFEA CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OS(=O)(=O)c1ccc(C)cc1 16115062 FYYASVWZAJIGKE-YPKZHZFPSA-N 491.547 2.558 30 50 JFEA O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)[C@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 5809443 WKICHCKLCBACCD-UKRRQHHQSA-N 454.178 2.966 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 16346870 XZSIBNOTUHHFOF-AHYKXKOGSA-N 488.493 2.874 30 50 JFEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 12535801 PNBFZQZSMSZGJC-OAQYLSRUSA-N 451.479 2.895 30 50 JFEA COc1c2c(cc3c1[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[N@@+](C)(CC(N)=O)CC3)OCO2 247691973 WPYCUHCFLWDFDL-VVFBEHOQSA-O 488.564 2.859 30 50 JFEA biogenic C=CCOc1ccc(C(F)(F)F)cc1C(=O)N(CC(=O)NC)C[C@H]1CCn2ccnc2C1 1875303750 LTEYFHJIUYAWNR-HNNXBMFYSA-N 450.461 2.918 30 50 JFEA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 3977978 WJOHZNCJWYWUJD-IUGZLZTKSA-N 494.531 2.938 30 50 JFEA biogenic,fda C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 33633142 ISQSNBWANFWCAH-JDCXBEBJSA-N 476.554 2.982 30 50 JFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 12489636 GTRRTIAJIVRLQS-QHCPKHFHSA-N 494.548 2.866 30 50 JFEA C=CCn1c(=O)c(C(=O)NCCc2ccc(OC)c(OC)c2)c(O)c2cc(OC)c(OC)cc21 170624612 DLITZABWUSIABS-UHFFFAOYSA-N 468.506 2.900 30 50 JFEA Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3)n2Cc2ccccc2)n(C)c1=O 9311007 FOTILERLLQFSHM-FSJBWODESA-N 467.327 2.691 30 50 JFEA COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCC(N)=O 20601892 LBJJHAZYCYSLOA-QHCPKHFHSA-N 462.506 2.561 30 50 JFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OCC(N)=O)cc1 16733761 XEWSMJURPPXZMB-IBGZPJMESA-N 489.322 2.538 30 50 JFEA COc1ccc(/N=C2/S[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC(=O)N2C)cc1 61960882 JXFNWOUSZBSFAU-TWMRLEJJSA-N 483.550 2.904 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CO)C(=O)O 253500112 WTEHIYJRQNEEGH-SQSLZHQJSA-N 475.582 2.772 30 50 JFEA biogenic C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1cccs1 1857796499 MAQVEKPDBOQGRC-OAHLLOKOSA-N 465.578 2.960 30 50 JFEA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(I)c(OCC#N)c(OCC)c1 8444343 OHBCNQVUGPEUGT-OAHLLOKOSA-N 485.278 2.783 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1 16676633 BWJAMXIUFOKUKG-QDUHJBTASA-N 476.554 2.982 30 50 JFEA CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)C(=O)C1 100652846 PXKFXOJWAGCKRA-UHFFFAOYSA-N 481.424 2.981 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(I)c1OC 100184025 ROZDEKYFYBLPDL-IQVBRWSCSA-N 466.275 2.840 30 50 JFEA C=CC1(C(=O)O)CCN(C(=O)CCCCCn2cc(CNC(=O)c3ccccc3)nn2)CC1 1875353846 IGMNFGXAMRJJMM-UHFFFAOYSA-N 453.543 2.648 30 50 JFEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1O 4110573 YFNQXFWZDSWJQG-RBIVETJNSA-N 452.301 2.809 30 50 JFEA COC(=O)COc1ccc([C@H](CC(=O)OC)C2=C(O)C(=O)c3ccccc3C2=O)cc1OC 217929131 CXZAAMSRXSFAQI-INIZCTEOSA-N 454.431 2.785 30 50 JFEA biogenic C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 253534087 YTQVCBMLJUWKIU-QDXRFBFSSA-N 474.598 2.729 30 50 JFEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 906661 IEJBCGUUNWDAOC-HSZRJFAPSA-N 482.533 2.623 30 50 JFEA C=CCNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 218019352 YOJCDAPQPLXNIT-YWZLYKJASA-N 495.576 2.966 30 50 JFEA biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](C)c3nnc4ccccn34)C(=O)[C@@]12C 263586055 PHFISFDRBPZRKJ-JVRFTUQXSA-N 488.500 2.962 30 50 JFEA biogenic COc1cc(Br)c2nc(N3CCC[C@@H](N=c4ccc(C#N)c[nH]4)C3)[nH]c(=N)c2c1 1875335231 XLVRNFQPFPXBEQ-CYBMUJFWSA-N 454.332 2.583 30 50 JFEA C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1 12343830 ITKZBSRUJFWEBR-XTRLNYPVSA-N 470.488 2.764 30 50 JFEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1O 101021669 KULVANYTCCOROF-AIXYQGQMSA-N 452.248 2.537 30 50 JFEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1 16286581 YOZAHOFVSPISBL-MWTRTKDXSA-N 493.516 2.829 30 50 JFEA C[C@]12C=CC(=NOCC(=O)N3C[C@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 253533114 AKYJOMTULZVOCZ-INTCGPFNSA-N 486.609 2.895 30 50 JFEA biogenic COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)c1 9177781 WDHNLURGNAVWRS-DEOSSOPVSA-N 496.560 2.931 30 50 JFEA CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3)N3CCOCC3)o2)cc1 1857800519 BVBLCEXXQWLNCD-QFIPXVFZSA-N 481.578 2.949 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1C 8663451 ATCHIARZOIJKDQ-QFIPXVFZSA-N 451.523 2.699 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](CO)Cc3ccccc3)C(=O)[C@@]12C 263585194 GEKCRLTZFIHPJB-GULRIGBJSA-N 477.513 2.762 30 50 JFEA biogenic CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1 19723272 UNBZVPROFPIUJB-OTPBECDQSA-N 487.549 2.984 30 50 JFEA C=CCSc1nc(O)c(C(c2ccc(O)cc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1 12343935 ATMNVHXWOKHWTM-UHFFFAOYSA-N 472.548 2.706 30 50 JFEA C/C(Cl)=C/Cn1c(N/N=C\c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C 33909837 DAKARXAZARHXOL-FLOVTYJHSA-N 451.712 2.774 30 50 JFEA COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2cccc(NC(C)=O)c2)NC1=O 12343025 RFHZILBSGYDPBY-KXQYEYADSA-N 453.524 2.994 30 50 JFEA COc1ccc(CCNC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1OC 2877941 UKODZCPBLGXUJN-LJQANCHMSA-N 460.534 2.645 30 50 JFEA COc1ccc(CCNC(=O)CO/N=C/c2cc3c(cc2Br)OCO3)cc1OC 3624227 MZMGDYJQLLEEOP-AUEPDCJTSA-N 465.300 2.904 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 4765936 RQIGHGYBKMDHIW-DRWCTHJISA-N 473.522 2.506 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 13766027 GIVOZZCUDXPQDV-QFVBLGFASA-N 476.554 2.982 30 50 JFEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 9310160 VSNAQXNYCSVCFB-JOCHJYFZSA-N 470.497 2.753 30 50 JFEA CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)c(C)c2)o1 2076168 FOACFXTXPILNTE-UDWIEESQSA-N 466.490 2.953 30 50 JFEA CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 71770644 UIOSOCGVAAMZQW-NGKGVVQSSA-N 454.510 2.591 30 50 JFEA C[C@@H]1O[C@@H]2O[C@](C)(C#N)O[C@@H]2[C@@H](OC(=O)COc2ccccc2)[C@H]1OC(=O)c1ccccc1 248058169 ZEHIAVWCEANTOE-ROXAHWHZSA-N 453.447 2.603 30 50 JFEA COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 19884441 FRYAEAQDWQKJLU-FQEVSTJZSA-N 458.536 2.676 30 50 JFEA COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 8779486 PIFVZHWQLZPTMU-FQEVSTJZSA-N 488.562 2.684 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1Cl 8859418 PWLXYYYNUODYKM-FQEVSTJZSA-N 457.914 2.654 30 50 JFEA O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)N[C@@H]2CC[S@@+](=O)(O)C2)c1 334157917 KGUKGUKMVJYNOX-ORWNMUSCSA-P 485.571 2.990 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)c(O)c1 239174150 PJNZPOURSDCNPX-VQUVXCFPSA-N 487.549 2.982 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCN(C(=O)C4CC4)CC3)C(=O)[C@@]12C 263585315 HGBOMQGPXXOHPD-OEJOPCPASA-N 494.544 2.559 30 50 JFEA biogenic C=C[C@@]1(C)C[C@H](OC(=O)COS(C)(=O)=O)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O 87493248 IKVZCNHNKCXZHZ-VIRBKFQOSA-N 456.601 2.869 30 50 JFEA N#Cc1ccc(-n2ccc(=NC(=O)N3CC[C@H](NC(=O)Nc4ccc(F)cc4)C3)[nH]2)c(F)c1 1875353440 SQUSSFRMVFFAJH-KRWDZBQOSA-N 451.437 2.872 30 50 JFEA O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)CC5CCCC5)CC4)cccc3C2=O)C(=O)N1 2325897422 WLTDRINUMNIYFC-QHCPKHFHSA-N 461.562 2.618 30 50 JFEA CC(C)(O)C#Cc1ccc(CN2CC(=O)N(CC3CCOCC3)C[C@H](OCc3cccnc3)C2)cc1 14542493 SSPIXXLZFCQFCG-HHHXNRCGSA-N 491.632 2.860 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1F 8663458 FZLXVXBGUQBWPE-QFIPXVFZSA-N 470.497 2.841 30 50 JFEA O=C(C#Cc1ccccc1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N([C@@H]3CCOC3)C2=O)CC1 12036786 UNOPIZBYGUUWCH-YWEHKCAJSA-N 489.547 2.738 30 50 JFEA C=CCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)c(OC)c1 2977429 CFAVQYUWJHZSHT-UHFFFAOYSA-N 452.463 2.640 30 50 JFEA CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1C 8667100 FAOKHGSNHKKQIK-FQEVSTJZSA-N 487.578 2.780 30 50 JFEA COc1cc(C=NN2CCN(N=Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC 254512239 KHGLMVRNOLYYRL-UHFFFAOYSA-N 472.542 2.724 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1 15911931 WIINXQKAHSNBCA-CKNGIZQFSA-N 461.499 2.873 30 50 JFEA CCNC(=O)C1(Cn2c(CSc3ccc(C)cc3)nnc2N2CCO[C@@H](C#N)C2)CCC1 1296269009 ZWHXBJZPRNMYKX-SFHVURJKSA-N 454.600 2.914 30 50 JFEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3snnc3C)CC2)C1=O 12100091 MGOBBEUVYXJKCR-DEOSSOPVSA-N 465.579 2.645 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1F 16731002 IEBPKKWDYLDLBF-OAQYLSRUSA-N 455.486 2.530 30 50 JFEA CCOC(=O)C1=c2/c(=C/c3ccccc3F)c(N)c(C#N)n2C(=O)[C@H](c2ccccc2F)S1 13153027 SCWMFUNLARJUKK-GLHYLFFDSA-N 465.481 2.849 30 50 JFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O 23380495 KZFZNCCAFQOARR-UHFFFAOYSA-N 478.593 2.846 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8915496 MWYGYMQKPSXECV-JDCXBEBJSA-N 476.554 2.982 30 50 JFEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1O 101021671 KULVANYTCCOROF-NIAHSISMSA-N 452.248 2.537 30 50 JFEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(F)cc1 17206183 DEPTUNLSEBQQMY-HXUWFJFHSA-N 476.526 2.691 30 50 JFEA CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C 253534190 JYPMSJITQKQQAN-OJUCTPNWSA-N 458.551 2.945 30 50 JFEA O=C1[C@H]2[C@@H](C(=O)N1O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254815828 HKYAEOQMEFVNMJ-USNZLJFBSA-N 453.920 2.836 30 50 JFEA CCOC(=O)C1=c2/c(=C/c3ccccc3OC)c(N)c(C#N)n2C(=O)[C@H](c2ccccc2OC)S1 13153033 RWTDXWZVLSTIIP-ILAWTMEDSA-N 489.553 2.588 30 50 JFEA CCCc1cc(=O)nc(N/C(=N/C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)Nc2ccccc2)[nH]1 18098892 ZDCLMKIIAYOMBP-OAHLLOKOSA-N 472.505 2.814 30 50 JFEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(Br)cc1 19882571 HHWXYIYXPKQUOJ-LJQANCHMSA-N 472.339 2.755 30 50 JFEA C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 253533629 OLTUSUQAQZSEMW-OEBOSSLGSA-N 462.587 2.633 30 50 JFEA biogenic O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 13810508 YAJKFUQIRUCPII-FQEVSTJZSA-N 455.442 2.644 30 50 JFEA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 14976659 KNJOUCHRFVFEET-GOSISDBHSA-N 474.627 2.567 30 50 JFEA C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 1875334669 YLTKEUHLSGJOGS-IIYDPXPESA-N 493.935 2.981 30 50 JFEA CCc1ccc(C(=O)N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)s1 2325897055 NJZDBXBVFLKGDZ-JOCHJYFZSA-N 489.597 2.975 30 50 JFEA COc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1 71782592 PXAGJDHOUZMVPE-MSXFZWOLSA-N 452.902 2.590 30 50 JFEA C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)Cc1csc(C)n1)CC2 12164036 PRYVYKPPYYCLCQ-RPWUZVMVSA-N 469.607 2.943 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1OC 20135151 WNOMBIQFUNOTSO-HSZRJFAPSA-N 466.534 2.923 30 50 JFEA C=CCCC(=O)NCc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc(C(=O)OC)c1 12151563 YQYSVYQDWFSJAT-UHFFFAOYSA-N 460.508 2.628 30 50 JFEA CCOc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1 33408462 INEUFGKPTHIBSJ-MXAYSNPKSA-N 466.929 2.980 30 50 JFEA C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 2838540 YHUKCPQJGSKPMQ-UHFFFAOYSA-N 466.357 2.770 30 50 JFEA C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC3CCN(c4ccccc4C#N)CC3)n(C)c2)C1 1875328303 KJWOBYGSFWCIIZ-SFHVURJKSA-N 469.611 2.716 30 50 JFEA C=C(Cl)Cn1c(=O)c(CN2CCN(c3ncccn3)CC2)cc2cc(OC)c(OC)cc21 20137153 SMCCDWHZKSLFBM-UHFFFAOYSA-N 455.946 2.883 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(O)c(OC)c1 239235471 WARRYKJXSVMSHX-VQUVXCFPSA-N 487.549 2.982 30 50 JFEA C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc3ccccc3o1)C2 12035754 GHLBJZOGUTXOHF-UHFFFAOYSA-N 460.533 2.944 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H]3COc4ccccc4O3)C(=O)[C@@]12C 253413123 TWHCABRHIZBTRV-PCXQBKHDSA-N 491.496 2.998 30 50 JFEA biogenic CCOC(=O)N1CCC(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)CC1 263586154 QRMOUERKGFSTCU-FPNTXNJKSA-N 498.532 2.779 30 50 JFEA biogenic N#C/C(C(=O)c1ccccc1)=c1/s/c(=C\c2cccc3c2OCO3)c(=O)n1-c1ccccc1C#N 1776002170 QTVYFMQKYSWEAH-MGLQACMZSA-N 477.501 2.885 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cccs1 16701250 QBYQKJOGKDQSPC-LCPUNJGISA-N 491.594 2.763 30 50 JFEA C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 253533627 OLTUSUQAQZSEMW-HHAKMLJFSA-N 462.587 2.633 30 50 JFEA biogenic COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC 19958461 MBORYMITGVXJNZ-FQEVSTJZSA-N 456.495 2.597 30 50 JFEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)O 2945974 VROSQMIBBWTURR-WOJGMQOQSA-N 450.447 2.862 30 50 JFEA C=C(C)CN(CC)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)CC1 12037637 WMXANSZRXFRHSP-UHFFFAOYSA-N 451.527 2.815 30 50 JFEA C#Cc1cc(C=O)cc(CN2CCN(C(=O)c3ccnc4[nH]c(C5CCOCC5)nc34)[C@H](C)C2)c1 1875376343 TXHFCPMDCQPVJZ-GOSISDBHSA-N 471.561 2.992 30 50 JFEA CC(C)(O)C#Cc1ccc(C(=O)NCCCNC(=O)c2ccc(C#CC(C)(C)O)s2)s1 2859205 IUTJDXDTUWYCEJ-UHFFFAOYSA-N 458.605 2.604 30 50 JFEA C=CCOc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC 2971191 XRLCNHUVSDYTKQ-UHFFFAOYSA-N 486.331 2.853 30 50 JFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 20995559 CHNVMMYDFRRLNX-UHFFFAOYSA-N 466.557 2.976 30 50 JFEA Cc1ccc(NC(=O)CN2C(=O)/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 100142443 GOHUOPCCXCSFGC-RWEWTDSWSA-N 462.531 2.971 30 50 JFEA C#Cc1ccc(NC(=O)Nc2nc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cs2)cc1 2325899816 YMSYXVZCJBUEOJ-UHFFFAOYSA-N 455.521 2.597 30 50 JFEA O=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254815823 HKYAEOQMEFVNMJ-DSVINJQSSA-N 453.920 2.836 30 50 JFEA CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OC(=O)c1ccc(OC)cc1 16115033 QPRGVAXITRGLQU-KCDOPAPYSA-N 471.491 2.709 30 50 JFEA CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCOCC1 202108067 JHDQBLWRGZLCOI-UHFFFAOYSA-N 452.378 2.650 30 50 JFEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NC1CCN(Cc3ccccc3)CC1)C2 14536078 NSQVUHVCGCNBKH-QHCPKHFHSA-N 463.626 2.653 30 50 JFEA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(I)c(OCC#N)c(OC)c1 16361404 FCPBLAYVPJAVRP-CQSZACIVSA-N 487.319 2.558 30 50 JFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 54992266 HLDSFYHUBHTPNC-BAXPTACRSA-N 488.493 2.875 30 50 JFEA COc1ccc(-c2csc([C@H](C#N)C(=O)CCc3c(C)nc4nc(C)[nH]n4c3=O)n2)cc1OC 1875252746 SKPZWTZTFPIRAB-MRXNPFEDSA-N 478.534 2.984 30 50 JFEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(C3CCCCC3)CC2)c1=O 14976531 ZDAHZPRYSYTMMW-UHFFFAOYSA-N 462.594 2.903 30 50 JFEA Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCc2ccccc2)cc1 140293534 DKGINCKIMWNUHS-UHFFFAOYSA-N 482.595 2.984 30 50 JFEA C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)NC1=S 1140221 OZWZEOIFZHNFGL-RVDMUPIBSA-N 463.300 2.895 30 50 JFEA CC(=O)C1=C(C)N(c2ccccc2)C(=O)[C@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F 2887130 YOZMGSFNBGKJKQ-IBGZPJMESA-N 453.442 2.758 30 50 JFEA C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 16700474 QSKPVIGFWZGLHR-JDCXBEBJSA-N 476.554 2.982 30 50 JFEA CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 1065091 NERILMCXNQDQPJ-FQEVSTJZSA-N 467.547 2.678 30 50 JFEA COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)c(OC)c1 1168428 OTFGLZKVCFFIKA-VMOHIOPYSA-N 479.514 2.750 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC 4762282 AOQPAJRZSLJZRN-NQZBTDCJSA-N 473.522 2.506 30 50 JFEA COC(=O)[C@@]12C(=O)c3ccccc3[C@@](O)(C3=C1C(=O)c1ccccc1C3=O)[C@@]21C=CC(C)(C)O1 1772820279 UIYJKPDDHXDUIN-KWXIBIRDSA-N 456.450 2.723 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 4762266 AOQPAJRZSLJZRN-DRWCTHJISA-N 473.522 2.506 30 50 JFEA C=CCOc1ccccc1CN1CCc2c(C(=O)OC)c(OC[C@@H]3CCCN(C)C3)cc(=O)n2CC1 12099811 DMZPWRWHLGHVOH-OAQYLSRUSA-N 495.620 2.979 30 50 JFEA COc1cc(/C=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c(Br)cc1O 13915237 JZJBORVTKBJUDT-CHHVJCJISA-N 484.353 2.702 30 50 JFEA N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 263621332 ZDDPBFWHZOJFHF-UHFFFAOYSA-N 450.502 2.743 30 50 JFEA in-vitro N#Cc1cn(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nc1I 1875326924 LQAXKVAMAVRZCG-UHFFFAOYSA-N 487.183 2.598 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1 19912625 CWZWFKCXDTZMFT-XOYGFPHKSA-N 476.554 2.982 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc2c(c1)OCO2 12319977 PDRSTMYNXAPFRQ-FSJXIACGSA-N 485.533 2.997 30 50 JFEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 12382760 MBUBPUXWDABDFE-JOCHJYFZSA-N 451.523 2.779 30 50 JFEA CC[C@@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 14881116 WOXXVJKGYBSEQI-SANMLTNESA-N 497.548 2.506 30 50 JFEA C=CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1=O 14979067 ZELSCOQLLWROLL-LJQANCHMSA-N 466.582 2.702 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c(OC)c1 20561970 RARLKUHNCJHCGW-OPURJYLOSA-N 473.522 2.974 30 50 JFEA N#Cc1c(CCCN=c2ccc(S(=O)(=O)NC3CCCC3)c[nH]2)nn(-c2ccc(F)cc2)c1N 2325851351 XKCXTUUKKSWDKR-UHFFFAOYSA-N 483.573 2.548 30 50 JFEA COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)c(OC)c1 1062942 MVIVSSRJEHMYDN-YVLHRROSSA-N 478.526 2.570 30 50 JFEA COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 8926811 QSQYUWPQYODATJ-OAQYLSRUSA-N 456.495 2.597 30 50 JFEA C=C(C)CN(CC)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1 14998955 UVKKXQQYDDTLMP-QGZVFWFLSA-N 451.527 2.815 30 50 JFEA C=CCn1c(SCC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OCC)nnc1-c1cccnc1 20168080 HQUZZVNMQMPUQC-UHFFFAOYSA-N 486.579 2.902 30 50 JFEA C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 2859263 LMLPCHFEKVOWMD-UHFFFAOYSA-N 457.537 2.885 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 4763630 DYMIYPIGNVLNED-WHIIXXIBSA-N 481.501 2.596 30 50 JFEA CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1C 8667099 FAOKHGSNHKKQIK-HXUWFJFHSA-N 487.578 2.780 30 50 JFEA N#Cc1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)sc2c1CCCC2 230067168 KYQUUXLZAPMMIF-LOJFUVEFSA-N 458.543 2.930 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C 245190591 VOBDXTSTTMAKHK-SHXKMVAWSA-N 476.541 2.990 30 50 JFEA CCc1cc(N2CCC(NC(=O)C(=O)Nc3cccc(C#Cc4ccccn4)c3)CC2)ncn1 1875329784 JBPODUDMEUPVOA-UHFFFAOYSA-N 454.534 2.558 30 50 JFEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1O 6576662 YFNQXFWZDSWJQG-QEKSWQHZSA-N 452.301 2.809 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 118913191 VOBDXTSTTMAKHK-LIQWFRRASA-N 476.541 2.990 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 9374795 OERONQBKJDQADZ-HSZRJFAPSA-N 482.533 2.628 30 50 JFEA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 257372750 UFLLAIAWPSWXOC-IRVNKJNPSA-N 489.613 2.518 30 50 JFEA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)C#Cc1ccccc1)CC2 14748179 HHJXMRKDWFGAEF-UHFFFAOYSA-N 459.575 2.958 30 50 JFEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1=O 20600360 RPEBXBCWXKOKEX-UHFFFAOYSA-N 478.593 2.846 30 50 JFEA COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253533783 RKYPLHATGRPXGA-DEUVCDPESA-N 488.625 2.818 30 50 JFEA biogenic COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(O)c(OC)c1 1461063 RARLKUHNCJHCGW-OACQNMCBSA-N 473.522 2.974 30 50 JFEA CCN1C(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccc(S(N)(=O)=O)cc1 13153532 PUCZKIBAWVZZHE-GLEDVZQVSA-N 460.581 2.931 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 8740988 BJTHYTPYFXQCHT-QFIPXVFZSA-N 481.505 2.904 30 50 JFEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 8818057 IWXZKGJOGOFHJM-OAQYLSRUSA-N 451.479 2.814 30 50 JFEA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 21991729 VOBDXTSTTMAKHK-VHDCPBDGSA-N 476.541 2.990 30 50 JFEA in-vitro COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253533786 RKYPLHATGRPXGA-MBLAINOXSA-N 488.625 2.818 30 50 JFEA biogenic O=C(O)COc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(OCC(=O)O)cc3)C2=O)cc1 15016617 YTKVUSUBHPRDDT-AGOGZBENSA-N 472.500 2.849 30 50 JFEA COc1ccc(/C=N\NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1COc1ccccc1C(N)=O 32575534 ZAVXXXMRHDRHHO-CFRMEGHHSA-N 484.490 2.594 30 50 JFEA COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)SC1=NS(=O)(=O)c1ccccc1 1857796497 LEKOKVKFMIFUIE-SFHVURJKSA-N 479.555 2.880 30 50 JFEA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 28652818 QTHCAAFKVUWAFI-DJKKODMXSA-N 452.290 2.968 30 50 JFEA in-vitro N#CC1CCN(Cc2cn(-c3ccccc3C(=O)N[C@@H](C(N)=O)c3ccc(Cl)cc3)nn2)CC1 2325843164 XRHJRHBUNCHCJI-JOCHJYFZSA-N 477.956 2.613 30 50 JFEA COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)ccc1O 8662584 JGLWSPPYRTUEQJ-FNUHDPNESA-N 450.516 2.547 30 50 JFEA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C(=O)C#Cc3ccccc3)CC2)C1=O 12450788 UKRALKDSKZIAFD-HHHXNRCGSA-N 477.536 2.596 30 50 JFEA CCOC(=O)C1=c2/c(=C/c3ccccc3F)c(N)c(C#N)n2C(=O)[C@@H](c2ccccc2F)S1 4643903 SCWMFUNLARJUKK-RKZJEGACSA-N 465.481 2.849 30 50 JFEA COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)c(OC)c1 1024816 WOYMIFVNIZIMNJ-VVOOWDFBSA-N 464.543 2.850 30 50 JFEA C=C(C)Cn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 9144934 NXACGKDNDIIDGR-QLRDGPKKSA-N 457.332 2.844 30 50 JFEA O=C(C#Cc1ccccc1)N1CCc2c(c(C(=O)N3CCC(O)CC3)nn2CCc2ccccc2)C1 14746328 XKLRGMSVSXUKSG-UHFFFAOYSA-N 482.584 2.659 30 50 JFEA COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 20395849 FMUVUXYZCIMLHG-VIZZQPHQSA-N 472.494 2.706 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)c(OC)c1 20561618 WARRYKJXSVMSHX-FSJXIACGSA-N 487.549 2.982 30 50 JFEA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C 256980694 WEGNFRKBIKYVLC-DZAMTPEISA-N 476.541 2.846 30 50 JFEA CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC=C2C3=C/C(=N\O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C 1772492271 NISNRXHXSLWTHW-IAMLGJLGSA-N 477.642 2.920 30 50 JFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O 2855422 BBODAHSOYNAGOG-ZQBYOIRZSA-N 451.475 2.969 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCNC(=O)OC(C)(C)C)C(=O)[C@@]12C 253412861 SHEGETRBZJWLPL-ZTBKZUISSA-N 486.521 2.683 30 50 JFEA biogenic N#Cc1ccc(CN2CCCNC(=O)[C@@H]3C[C@@H]4CCCN4[C@@]34C(=O)N(CCC2)c2ccccc24)cc1 2356139475 YMHZFMUIOAIXCW-PEGYQXGSSA-N 483.616 2.997 30 50 JFEA Cn1c(=O)c2c(nc(N/N=C/c3cc(Br)ccc3O)n2CCc2ccccc2)n(C)c1=O 9444440 OBQRMXVNUKLEEU-ZMOGYAJESA-N 497.353 2.591 30 50 JFEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)Cc3cc(OC)c(OC)c(OC)c3)CC2)C1=O 14887342 QWUNERAOEIMAHS-RUZDIDTESA-N 473.570 2.770 30 50 JFEA COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1 20264894 KRXSAGQUMGNIAY-HXUWFJFHSA-N 458.536 2.676 30 50 JFEA CC[C@@H](CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 2081046189 ASLHXRONSASUAK-NGBOSHOVSA-N 475.626 2.541 30 50 JFEA O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C1/C(=O)Nc2ccc(Br)cc21 1219016 IPCIBLCSEDXTPX-CCEZHUSRSA-N 478.349 2.861 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9007523 KJGQPMKHLMEBLU-NRFANRHFSA-N 467.478 2.514 30 50 JFEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 8743797 QCSAHAMUOQZMQY-QHCPKHFHSA-N 463.534 2.947 30 50 JFEA C=C(C)CN(CC)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1 14998959 UVKKXQQYDDTLMP-KRWDZBQOSA-N 451.527 2.815 30 50 JFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 2950215 NYXYHGAZAQEHOK-KGENOOAVSA-N 475.504 2.983 30 50 JFEA COc1ccc(OCc2nc(C#N)c(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1 2050025040 PIQKKMIJKDKLFJ-UHFFFAOYSA-N 472.498 2.784 30 50 JFEA C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1nc(C)c(C(=O)OCC)s1 2586452 CPOMYUYXJUONGN-UHFFFAOYSA-N 479.613 2.766 30 50 JFEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 19928271 ZJHIEBBPHYOHBG-FQEVSTJZSA-N 491.997 2.730 30 50 JFEA CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H]4C=CC(=O)C5=C(O)[C@H](NC5=O)[C@@H](O)CCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21 2332918228 IJOMIIDEKGZJJF-OEPBICJLSA-N 494.632 2.986 30 50 JFEA C[C@H](CNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N)N1CCOCC1 1857799800 DBVCHEHGIJPQAN-GOSISDBHSA-N 473.599 2.911 30 50 JFEA CCC[C@@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(CCc2ccccn2)C1=O 12165179 APXLAJFVXSYLAR-SANMLTNESA-N 482.581 2.605 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 19723397 AOIYIOVQXBVVHO-UPNLOYSTSA-N 487.549 2.984 30 50 JFEA C=CCOc1cccc(C(=O)N2CC(=O)N(CCC(=O)OC)C[C@@H](OCc3cccc(OC)c3)C2)c1 14742515 XBSQGCSRRYZQGH-XMMPIXPASA-N 496.560 2.693 30 50 JFEA Cn1c(=O)c2c(nc(N/N=C/c3ccc(F)cc3)n2Cc2cccc(Br)c2)n(C)c1=O 25540174 XTKBHDNDNUIMJV-BHGWPJFGSA-N 485.317 2.830 30 50 JFEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 34902821 ROSBMXFMFAAMBN-JEWAVWJGSA-N 485.533 2.998 30 50 JFEA COC1=CC=C([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)C[C@@H]1OC 170597653 NGYYJZPVJRGOGG-LDLFBNOTSA-N 468.550 2.653 30 50 JFEA CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)cc1 170623849 GFXOQRQNDSGCSW-UHFFFAOYSA-N 466.519 2.901 30 50 JFEA CC(C)(CO)/N=C/[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 118931784 UKNMWDWOUPXIEF-IFKJAHANSA-N 475.626 2.541 30 50 JFEA COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)cc1 33698992 CKTSEGWNUMWPDV-KSEXSDGBSA-N 483.326 2.689 30 50 JFEA COC(=O)C[C@H](O)CC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C 38339138 ULUNETUXUVEFLH-DOJUMQAQSA-N 493.557 2.698 30 50 JFEA C#C[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 257372911 ZPIRFHWAOIDNJC-APAUNHIMSA-N 486.609 2.636 30 50 JFEA COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)c(OC)c1 1187004 ZCBDXBMPKBMJGF-VMOHIOPYSA-N 452.507 2.981 30 50 JFEA Cc1c(C(=O)[C@@H](C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)nnn1-c1ccccc1Cl 729069926 JFHCBEXPORUHOP-MRXNPFEDSA-N 450.886 2.892 30 50 JFEA C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccccc1 1857795542 KXJNVASTHYNKNF-SFHVURJKSA-N 459.549 2.899 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 16730910 DAYUULMYUUUQKQ-FQEVSTJZSA-N 455.467 2.752 30 50 JFEA COC(=O)c1sccc1N1C(=O)[C@@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)[C@H]2C1=O 252427942 LEXVLUIKHGUXOM-JENIJYKNSA-N 499.504 2.713 30 50 JFEA C=CCOc1ccccc1CN1CCc2nnc(CNC(=O)c3ccc(COC)o3)n2CC1 11814653 KITUGHTXUHMPOA-UHFFFAOYSA-N 451.527 2.571 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)N(C)c3ccccc3)C(=O)[C@@]12C 253408732 LAFAKBLVPQUXAN-LZNHGYHVSA-N 490.512 2.821 30 50 JFEA biogenic N#Cc1cn[nH]c1NCc1cc(I)cc(I)c1O 12428282 CICSVCLUAXLEGT-UHFFFAOYSA-N 466.020 2.808 30 50 JFEA COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(N)=O 2884528 GIQVQGIQHSKSKR-FQEVSTJZSA-N 474.311 2.676 30 50 JFEA COc1ccccc1[C@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n21 12416529 ZBJSDSFOFZMHBX-RQLGBQGVSA-N 494.569 2.859 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1 16676632 BWJAMXIUFOKUKG-GFCAVMEOSA-N 476.554 2.982 30 50 JFEA N#CC1CCN(Cc2cn(-c3ccccc3C(=O)N[C@H](C(N)=O)c3ccc(Cl)cc3)nn2)CC1 2325843165 XRHJRHBUNCHCJI-QFIPXVFZSA-N 477.956 2.613 30 50 JFEA CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 239403353 RVOHFQLIULTWCK-URYYLNOGSA-N 487.590 2.800 30 50 JFEA biogenic COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cccc(O)c2)=C(O)C1=O)c1cccc(O)c1 218039481 XTPRZEIHWSLCNG-HDICACEKSA-N 496.468 2.867 30 50 JFEA biogenic C#C[C@H](NS(=O)(=O)c1cc2c(cc1OC)CCCNC2=O)c1cccc(Br)c1 2325824185 SHUOZMQSTPZRNJ-KRWDZBQOSA-N 463.353 2.787 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)cc1 20561525 QGRSDRKOBWOVQF-JBYOLUDKSA-N 457.523 2.973 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC 20169185 UFCZJOQOUMPATA-UPNLOYSTSA-N 487.549 2.897 30 50 JFEA C#Cc1cccc(C(=O)N2CCc3c(C(=O)OC)c(OCCCc4ccncc4)cc(=O)n3CC2)c1 11786224 PQQCFSSLHBURMY-UHFFFAOYSA-N 485.540 2.721 30 50 JFEA C#CCN(C)C/C=C/C(=O)N1CCC(NC(=O)Cn2c(-c3scnc3C)nc3ccccc32)CC1 1875376293 RIVCZVCJEUAJLW-JXMROGBWSA-N 490.633 2.697 30 50 JFEA C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 2991958 VPYOWABNKGYNIK-FOOJEKODSA-N 488.565 2.819 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 13582071 XIGXFWSVXLDBSA-JOCHJYFZSA-N 481.505 2.822 30 50 JFEA COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c1 20264891 KRXSAGQUMGNIAY-FQEVSTJZSA-N 458.536 2.676 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3c(C)noc3C)C(=O)[C@@]12C 253411991 PNEUQLMIDHMPHX-OBZJUVQRSA-N 452.463 2.963 30 50 JFEA biogenic CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21 390835863 BSCLHAMNOSOPKH-NUNAXRQHSA-N 497.629 2.950 30 50 JFEA Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 85998708 KPFDKWNWYAXRNJ-BGYRXZFFSA-N 470.565 2.934 30 50 JFEA C[C@@H]1O[C@@H]2O[C@](C)(C#N)O[C@@H]2[C@@H](OC(=O)COc2ccccc2)[C@@H]1OC(=O)c1ccccc1 229890805 ZEHIAVWCEANTOE-IOSCEKSTSA-N 453.447 2.603 30 50 JFEA Cc1ccc(Cn2c(N/N=C\c3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 71782634 GGDJAQANRNQYCK-MSXFZWOLSA-N 481.354 2.999 30 50 JFEA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 253637548 WEGNFRKBIKYVLC-YFUBXLKISA-N 476.541 2.846 30 50 JFEA COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cccc(O)c2)=C(O)C1=O)c1cccc(O)c1 218039404 XTPRZEIHWSLCNG-QZTJIDSGSA-N 496.468 2.867 30 50 JFEA biogenic CC(=O)N[C@@H](C(=O)N[C@@H](CNC(=O)[C@@H]1[C@H](C#N)C1(C)C)c1ccccc1F)c1ccccc1 2325877292 NXZWFVPEDZXQEC-JKLQHZFJSA-N 450.514 2.772 30 50 JFEA CC1(C)CC(=O)C2=C(C1)N(CCCN1CCOCC1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F 20058613 JFKODXADECUKMM-XMMPIXPASA-N 493.526 2.925 30 50 JFEA CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cccc(-n4cnnn4)c3)C(=O)[C@@]12C 828237984 KSYIPNQKVJIHEL-QAKGTIEWSA-N 487.472 2.656 30 50 JFEA biogenic CCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@H](N)C(=O)O 102191063 JHFVXCSIKSVHNN-SJORKVTESA-N 455.485 2.747 30 50 JFEA Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 8859458 DHALZBQVKROERD-LJQANCHMSA-N 486.550 2.969 30 50 JFEA C[C@H](O)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 257173470 OLTUSUQAQZSEMW-GOVAIWOSSA-N 462.587 2.633 30 50 JFEA C[C@H](NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 916180852 ZNPYFCQPYSTKJW-LBPRGKRZSA-N 455.414 2.697 30 50 JFEA COc1ccccc1[C@@H]1C(C(C)=O)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n21 12416530 ZBJSDSFOFZMHBX-FJWZAKCXSA-N 494.569 2.859 30 50 JFEA C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 9261763 CDIKUXCTATYMQF-HXUWFJFHSA-N 481.578 2.975 30 50 JFEA 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)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253498761 QHCQNAGGXZTXNU-PMADHENESA-N 498.620 2.733 30 50 JFEA biogenic COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC 4766150 MASSNBWMOCDRDM-CYFNAFFESA-N 473.522 2.506 30 50 JFEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(CC(=O)OCC)s3)nc21 2751113 ZEVPRFITKNNTFC-UHFFFAOYSA-N 469.552 2.853 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC 35898387 VUOUQQZXLUERCC-YFZFPPMRSA-N 457.523 2.888 30 50 JFEA COc1ccc(/N=C2/S[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC(=O)N2C)cc1 61960881 JXFNWOUSZBSFAU-BBJJLJPOSA-N 483.550 2.904 30 50 JFEA Cc1nnc(C)n1/N=C/c1cc(I)cc(I)c1O 9109030 GZIQOBBQNZKEHH-LHHJGKSTSA-N 468.036 2.692 30 50 JFEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2Cc1cccc2ccccc12 9192840 PHJJDEGQNSQCPS-DHRITJCHSA-N 469.461 2.979 30 50 JFEA C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCNCC2)cc1 22809855 CEEMCFAATZFGNA-DEOSSOPVSA-N 477.561 2.744 30 50 JFEA CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 71788013 YWLICOCXPNQJPC-KRWDZBQOSA-N 477.514 2.584 30 50 JFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3ccc(OC)c(OC)c3OC)CC2)C1=O 299766336 CLRASTWUDGUGBR-DEOSSOPVSA-N 459.543 2.841 30 50 JFEA N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 1857800608 JJSHWMFNKSCYTE-UHFFFAOYSA-N 499.527 2.826 30 50 JFEA C#Cc1cncc(C(=O)N2CCC3(CC2)CN(C(=O)[C@@H]2CCC[C@H]2O)Cc2ccccc2O3)c1 1875361063 PDHPYOSGGHVEQK-DHIUTWEWSA-N 459.546 2.620 30 50 JFEA O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 2078312 RUWMOLBDEPOWPW-XSFVSMFZSA-N 461.477 2.675 30 50 JFEA Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3C=C[C@H]2O3)cc1 216561029 VXRAEPYKGVEFEI-GXRSIYKFSA-N 464.561 2.984 30 50 JFEA C=CCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S 8836671 GYVUBJJARAVPSD-SDXDJHTJSA-N 485.635 2.524 30 50 JFEA COc1ccc(/C(C)=N/NC(=N)S[C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1F 16677568 GCULSOPXEZQUMT-SCWWFSKWSA-N 458.471 2.846 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 9271967 IMOGXXVBFAMWKO-QFIPXVFZSA-N 481.505 2.822 30 50 JFEA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C 253637545 WEGNFRKBIKYVLC-XKKQJIJWSA-N 476.541 2.846 30 50 JFEA COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)c(OC)c1 1186881 JKRRSNXFOMMYQP-VMOHIOPYSA-N 450.516 2.547 30 50 JFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1 20561445 CNDJODCFGSDQDQ-UOXRKKOCSA-N 473.522 2.976 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 33834280 UAODTNFPIIUOGT-WHIIXXIBSA-N 473.522 2.594 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc2c(c1)OCO2 239174028 PDRSTMYNXAPFRQ-VQUVXCFPSA-N 485.533 2.997 30 50 JFEA CC(C)(C)NS(=O)(=O)C1(CN=c2c(C#N)c[nH]c3cccc(I)c23)CC1 2325861553 TYBVZHCNWXAYFK-UHFFFAOYSA-N 484.363 2.795 30 50 JFEA COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)cc1Br 12414072 WYCWRURKMZPRDU-GIJQJNRQSA-N 453.274 2.781 30 50 JFEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1cccs1 1857796498 MAQVEKPDBOQGRC-HNNXBMFYSA-N 465.578 2.960 30 50 JFEA C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]3(C)[C@@H]2CC1 2332925136 RLPPDSMWVQJBFB-RRYXFXIKSA-N 450.616 2.937 30 50 JFEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCCN(CCc4ccncc4)CC3)o2)cc1 1857799477 FIZYBBXOIYIACD-UHFFFAOYSA-N 451.552 2.856 30 50 JFEA C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 1875334668 YLTKEUHLSGJOGS-AHIWAGSCSA-N 493.935 2.981 30 50 JFEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1Cl 8859417 PWLXYYYNUODYKM-HXUWFJFHSA-N 457.914 2.654 30 50 JFEA C#Cc1cncc(C(=O)N2CCC3(CC2)CN(C(=O)[C@H]2CCC[C@@H]2O)Cc2ccccc2O3)c1 1875361065 PDHPYOSGGHVEQK-GOTSBHOMSA-N 459.546 2.620 30 50 JFEA Cc1cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4ccc(C#CC(C)(C)O)cc4)CC3)O2)n(C)n1 11787687 IPYGKWFPXLCAHG-QHCPKHFHSA-N 464.610 2.795 30 50 JFEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1O 101639517 KRLLFZQERKTYRK-WKFPSESGSA-N 464.259 2.537 30 50 JFEA C[C@]12C=CC(=NOCC(=O)N3C[C@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 253533116 AKYJOMTULZVOCZ-QCNZNKLQSA-N 486.609 2.895 30 50 JFEA biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C(\C)N[C@H]3CN4CCC3CC4)C(=O)C[C@H]1C)C2=O 1857526322 ADBVJFRVKXFNLL-YVQDQTQPSA-N 488.968 2.807 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C 254836736 WJOHZNCJWYWUJD-WVVVAKGTSA-N 494.531 2.938 30 50 JFEA COCC(=O)Nc1c(C(=O)OC)n(C)c2ncc(NCc3ccc(C#CC(C)(C)O)cc3)cc12 14540460 OHHJNHOINGUCII-UHFFFAOYSA-N 464.522 2.679 30 50 JFEA COc1ccc(CCNC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1OC 2877942 UKODZCPBLGXUJN-IBGZPJMESA-N 460.534 2.645 30 50 JFEA C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccncc1)CN(C)[C@]21C(=O)N(C)c2ccc(F)cc21 227247866 YKNTWFKEWKURSK-JJEOQYAHSA-N 468.579 2.907 30 50 JFEA CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 239403351 RVOHFQLIULTWCK-GNADVCDUSA-N 487.590 2.800 30 50 JFEA biogenic CC[C@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11788812 UTPKYANOIBEQCR-XMMPIXPASA-N 488.610 2.585 30 50 JFEA O=C(CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O 219026062 MLMVUZTWJNGUEN-UHFFFAOYSA-N 496.516 2.556 30 50 JFEA COC(=O)c1[nH]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)c1csc(Nc2ccccn2)n1 1875350981 HDQMEBNLZWTQCH-UHFFFAOYSA-N 490.501 2.818 30 50 JFEA CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O 4766779 CTBVQIHJBOGZKB-YIILKADPSA-N 473.522 2.594 30 50 JFEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 8915567 YNWKRKRTAXIVQP-QFVBLGFASA-N 476.554 2.982 30 50 JFEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cc3cc(OC)c(OC)c(OC)c3)CC2)C1=O 14887339 QWUNERAOEIMAHS-VWLOTQADSA-N 473.570 2.770 30 50 JFEA C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 16700475 QSKPVIGFWZGLHR-QFVBLGFASA-N 476.554 2.982 30 50 JFEA NC(=O)c1ccccc1NC(=O)C(=O)CC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 100721705 JYTYXJQSDPJVSA-UHFFFAOYSA-N 481.464 2.785 30 50 JFEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 8836958 CXBMAVVHRCHNKR-HSZRJFAPSA-N 466.534 2.923 30 50 JFEA CN/N=C(\C(=O)Nc1cccc(Cl)c1C)[C@H](C(=O)OC)c1nc2cc(C)c(C)cc2[nH]c1=O 25574347 PNJLLKFVEQFAMQ-VNFBGCOJSA-N 469.929 2.972 30 50 JFEA COc1cc(Br)cc(/C=N/N(C)C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1OC 15162466 IVJGWYRGBBZQDE-DJKKODMXSA-N 483.300 2.789 30 50 JFEA C=CCNc1cc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)ccc1[N+](=O)[O-] 9971782 BREZCCTVICOSKF-UHFFFAOYSA-N 459.528 2.662 30 50 JFEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C 254836735 WJOHZNCJWYWUJD-LLZMMOIESA-N 494.531 2.938 30 50 JFEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OCC(N)=O)cc1 16733764 XEWSMJURPPXZMB-LJQANCHMSA-N 489.322 2.538 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC 20169142 ZJHLMHRYKWRQKJ-UPNLOYSTSA-N 487.549 2.897 30 50 JFEA CCOc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 20177781 GJHONMYJTILUHR-UQIDSAAFSA-N 457.523 2.888 30 50 JFEA CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 4212938 BOBLHFUVNSFZPJ-JOYXJVLSSA-N 494.531 2.985 30 50 JFEA biogenic,world CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1 20169155 UAODTNFPIIUOGT-DRWCTHJISA-N 473.522 2.594 30 50 JFEA C#C[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 257372912 ZPIRFHWAOIDNJC-VQQKGASLSA-N 486.609 2.636 30 50 JFEA C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1)S(C)(=O)=O 16399566 NZWIDPFTKRHXMY-UHFFFAOYSA-N 465.597 2.921 30 50 JFEA C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccc(Oc2ccccc2)cc1 32121715 ACQCOQWDYRHSTP-BWAHOGKJSA-N 461.526 2.783 30 50 JFEA C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(Cl)cc1)C2 11839624 MJRDHENTTARRBR-UHFFFAOYSA-N 454.957 2.851 30 50 JFEA Cc1ccccc1N1CCN(C[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)CC1 20472817 JVBZYEJFUGOLQV-NRFANRHFSA-N 455.562 2.926 30 50 JFEA Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 8817990 DZXZHYOWMNCENY-JOCHJYFZSA-N 460.534 2.862 30 50 JFEA Cn1c(=O)c2c(nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n2Cc2cccc3ccccc23)n(C)c1=O 25783785 OIQDPOJKYOMAQF-VULFUBBASA-N 483.488 2.989 30 50 JFEA CCCCOC(=O)c1ccc(N(C(C)=O)C2=C(NCCO)C(=O)c3ccccc3C2=O)cc1 23634376 XDFSEZOONVNGBZ-UHFFFAOYSA-N 450.491 2.869 30 50 JFEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(O)c(OC)c1 20561623 WARRYKJXSVMSHX-XDCJIHQESA-N 487.549 2.982 30 50 JFEA C#C[C@@H](NS(=O)(=O)c1cc2c(cc1OC)CCCNC2=O)c1cccc(Br)c1 2325824186 SHUOZMQSTPZRNJ-QGZVFWFLSA-N 463.353 2.787 30 50 JFEA CCOc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 95201985 SGGGOYSWCPRGFX-FQEVSTJZSA-N 457.483 2.526 30 50 JFEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O 35913021 BBODAHSOYNAGOG-LIUKBUMOSA-N 451.475 2.969 30 50 JFEA C=CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)N2CCN(Cc3ccccc3OC)CC2)c1=O 19835756 JEOIARANUHAQTL-LJQANCHMSA-N 466.582 2.702 30 50 JFEA COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 8779488 ZBBBIEXAUJVBIU-QHCPKHFHSA-N 496.560 2.931 30 50 JFEA N#Cc1cc(C(F)(F)F)cc(Sc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)n1 2325900914 NLKVVNXDUPDWGO-AWEZNQCLSA-N 460.393 2.524 30 50 JFEA CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 138614807 WDHSBASYULCSAT-INQWNKEXSA-N 486.605 2.514 30 50 JFEA biogenic CCOC(=O)[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 221544122 XQLGFDHONDELJD-GPMSIDNRSA-N 499.306 2.967 30 50 JFEA CC(C)(O)C#Cc1ccc(CN2CCc3nnc(CNC(=O)c4c(F)cccc4F)n3CC2)cc1 19852030 CCHVURBLAYGPTR-UHFFFAOYSA-N 479.531 2.667 30 50 JFEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 20561118 HLDSFYHUBHTPNC-JVMOKEISSA-N 488.493 2.875 30 50 JFEA CNC(=O)C[C@H]1S/C(=N\c2ccccc2OC)N(Cc2cccc(C(=O)N(C)C)c2)C1=O 1875256540 FVWZSQFEVKPLCH-APPAOHSRSA-N 454.552 2.665 30 50 JFEA CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 20176413 HUTWLTKAGAWUQW-UQIDSAAFSA-N 457.523 2.888 30 50 JFEA CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 1501017282 KXHGGFVHSDNWMC-WOCQQYFWSA-N 489.694 2.529 30 50 JFEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC 35898388 VUOUQQZXLUERCC-MMACOIQUSA-N 457.523 2.888 30 50 JFEA C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CO)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1772492541 XTKJCJCPPRSNNR-QYKZOTFKSA-N 462.587 2.635 30 50 JFEA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 71770651 VOBDXTSTTMAKHK-GEFIJPSUSA-N 476.541 2.990 30 50 JFEA