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C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@H](C[C@@H](O)[C@]2(O)CCNC(=NC)NCCCO)[C@@]2(O)CC=C[C@H]1C2 2356369872 KEZYGJHLVFOGRT-TVKYGYDSSA-N 536.717 2.649 30 1 KFEF C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@H]2[C@@]4(C)[C@@H]5[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@@]13CCC#C[C@@H]5[C@@H]1[C@H](CO)C(=O)N[C@H]1[C@H](CCCN)c1cnc[nH]1 2356414752 PVESEMMQIIWROH-CSDVCKIYSA-N 977.250 2.837 30 1 KFEF CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@]4(C)CC[C@@H](O[C@H]5O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)C[C@@H]4[C@](C)(C=O)C[C@@]3(C)[C@@]1(C)C[C@H]2O 2356637965 MNNISJNIBQSTOR-QDJKEFCSSA-N 977.151 2.647 30 1 KFEF COc1cc2c(cc1O)[C@H](C[C@H](O)CO)C#C[C@H]([C@H](O)CCCC[C@@H]1CN[C@H]3CC(=O)CC[C@H]3C1)C(=O)CC2 2356761373 CSHDLRVHLSKZST-KIWSDHFRSA-N 541.685 2.631 30 1 KFEF C=CCCC[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@@]1(O)CC[C@H](OC)[C@@H](COC)O1)/C(C)=C/[C@@H]1CC[C@@H](O)[C@H](OC)C1 29240993 ILXCQQSOKLDFSB-KBXSHYDDSA-N 609.757 2.856 30 1 KFEF CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 49841594 ZKBCCTNZEGYKJE-KCHLEUMXSA-N 623.755 2.936 30 1 KFEF COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95702696 YLMWHHWYIGARGO-RZIGYZOXSA-N 550.681 2.786 30 1 KFEF CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C 96906139 ILMVSYUTBLQVNQ-JPUCFFKHSA-N 518.647 2.734 30 1 KFEF Cn1c(CN2C(=O)CN(c3ccc(Oc4ccccc4)c(C(N)=O)c3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 169306961 ZLMROGSLYUZRSG-FQEVSTJZSA-N 609.647 2.579 30 1 KFEF C[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 255284098 YEUWWRXGXJOSDP-LGBVVBNOSA-N 564.760 2.974 30 1 KFEF COCCCO[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@]23C#CC[C@H]2CN2C(=O)[C@@H]2N[C@@H](O)[C@H]4O[C@@H]([C@H](CO)[C@@H]4[C@@]24CC[C@@H](c2cccc(O)c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c1c(O)ccc2c1C#CCc1cc3c4c(c1O)O[C@H](O)[C@H](CCN=C(N)N)[C@@H]4CCC[C@@H]3C[C@@H](O)CC(=O)CC2 85626539 NACGHUQXJXLHRW-MVIRIJGBSA-N 577.678 2.699 30 1 KFEF biogenic,in-vitro C=C[C@H](C)C(=O)NCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C 95611167 VGZLJTFRVNALKF-XJHOLWOUSA-N 782.973 2.942 30 1 KFEF CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95708288 RCEHGFBCBASYQO-AOJNWGRGSA-N 527.687 2.949 30 1 KFEF C#CC[N+](C)(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(OC)[C@@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)[C@@H]3O[C@@]2(C)C[C@H]3C)[C@@H]1O 169318400 KMBROORCPNJCER-TUNFGTTPSA-N 756.995 2.771 30 1 KFEF C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)NCC(=O)OCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)[C@H]4CC[C@@]3(C1)[C@@H](C=O)O2 169334450 OVFWINUKLDTURZ-QROXQBBHSA-N 659.758 2.928 30 1 KFEF C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@H](Nc1ccc2c(c1)B(O)OC2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 195437861 AZZXZDGTQMMJCP-DHOPGYBGSA-N 780.109 2.659 30 1 KFEF CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@@]3(CC[C@H]4[C@@H](/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@]1(C)OC(C)=O)C4(C)C)CO3 238753842 WXQCZJDTCPMNAG-PULGPAAGSA-N 534.602 2.844 30 1 KFEF COC(=O)C[C@@H]1OC(C)(C)[C@@H]2[C@H](O)C(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]543)[C@@]12C 257388613 BPAWUWIFAKISJD-PLGJYEOZSA-N 502.560 2.744 30 1 KFEF endogenous,in-man CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N(C)C4CCN(c5ncc(C(=O)NO)cn5)CC4)ccc3OCC)nc12 1772600864 MXAAVNPVSLHVKO-UHFFFAOYSA-N 561.647 2.689 30 1 KFEF NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)c(Br)c2)=N/O[C@@H]2CCCCO2)cc1 1857591391 CPSODRKPODIGBJ-VXCWRXKNSA-N 526.409 2.560 30 1 KFEF COc1ccc(N2CCN(C(=O)ON3C(=O)[C@H]4CN(Cc5ccc(Cl)cc5)CCN4C3=O)CC2)cc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c3ccoc3)C[C@@H]3O[C@@]321 2356748811 SLEYQPAPEGEFEM-QTLUOMOMSA-N 744.787 2.785 30 1 KFEF COC(=O)C[C@@H]1[C@H](C)C(=O)C([C@@H]2O[C@@]3(C)O[C@@]4(O)CC[C@]5(C)[C@H](c6ccoc6)OC(=O)[C@H]3[C@H]5[C@@]24O)=CC1(C)C 2356804861 ZMHIGAHKFSLFAV-JHRNOYHISA-N 544.597 2.826 30 1 KFEF C=C1C(C)=CC2=C[C@@H]3C[C@H](C)[C@](O)(C(C)=O)[C@H](O)[C@@H]3[C@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]13 2356833186 IFDYRBTYPFDGTL-ZLFGUGGTSA-N 505.611 2.671 30 1 KFEF COC1=CC([C@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@@H]3COC(=O)[C@H]23)OCO4)=CC(=O)C1=O 5732581 BARQMCBVQOGZQU-XECWOPBBSA-N 504.451 2.972 30 1 KFEF C#CCN(Cc1ccc2nc(CN3CC[C@@H](O)C3)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1 27761792 XGPBUQSDSBAGBU-AREMUKBSSA-N 566.618 2.968 30 1 KFEF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 82214134 WNQSQIANBXQLAU-XPHCTPJTSA-N 523.586 2.950 30 1 KFEF COC(=O)[C@]12Oc3cc4c(c(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@@H]1C=C[C@@]2(C4)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O 103085905 KIWTVJVARRPBPR-INRCXLCWSA-N 572.522 2.791 30 1 KFEF COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1OC 169711924 SGTXGKXYPSPLEX-VQIMIIECSA-N 536.984 2.789 30 1 KFEF Cc1ccc(NC(=O)N2CC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(S(C)(=O)=O)cc4)n3)C2)cc1 220969536 ZWRUZTVSLGTKQF-UHFFFAOYSA-N 507.576 2.594 30 1 KFEF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1ccc(CC#N)s1 961779010 AIYYCHZEZHRTOI-IBGGVINMSA-N 516.623 2.769 30 1 KFEF CC=C(C)C(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@]2(COC(C)=O)[C@H](OC(C)=O)C[C@H](C)[C@](C)([C@@H]3C[C@@H]4CCO[C@@H]4O3)[C@@H]12 2356390119 QSLIYGYTUHOQHM-IURMDQOLSA-N 550.645 2.693 30 1 KFEF Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nc5ccccc5s4)CC[C@H]23)cs1 29569925 JLGHDAMLYAXUHN-AMKDWKORSA-N 562.630 2.603 30 1 KFEF COc1ccccc1C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95602756 YLMWHHWYIGARGO-XJGOYTCSSA-N 550.681 2.786 30 1 KFEF N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 169320167 NUMKOHVVKQPEDY-IMKBVMFZSA-N 737.927 2.851 30 1 KFEF COC[C@H]1OC(=O)/C(=C/N2CCC(N3CCCCC3)CC2)[C@@H]2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]12C 169685899 JRRKCUNZWKCCSY-DGOAIDCCSA-N 598.737 2.576 30 1 KFEF CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](N)[C@@H](O)[C@@H]1O 195478112 HZERBULLLGRKJC-PERMCUBVSA-N 529.650 2.647 30 1 KFEF CCCCCCCCCCCCN(C[C@@H](O)[C@H](O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO)C(=O)CCCCCCCCCCC 195514942 UZXDROKVWRIOSG-OHBWIMFDSA-N 693.960 2.917 30 1 KFEF CC(=O)OC[C@H]1O[C@@H](O[C@H](C)/C=C/[C@H]2C(C)=CC(=O)CC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 238778497 NILGFPDWHHOUSF-SHARCDEPSA-N 538.590 2.592 30 1 KFEF 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CCCCCCCCC[C@@H](CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 85546685 NKQRPULMZRZDJA-XGLHUJGZSA-N 694.900 2.601 30 1 KFEF in-vitro Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1CCc1ccnc(N)c1)C3 85594096 ZHYABUKILCFWSU-XJGOYTCSSA-N 524.570 2.952 30 1 KFEF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CCOCC1 95730367 NEJWGONYBYROJQ-XXAUWVGASA-N 519.642 2.781 30 1 KFEF Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)NCCCN2CCCC2)cc1 104942750 NUNPDVDAYJQFRB-VWLOTQADSA-N 625.821 2.892 30 1 KFEF CC(=O)O[C@H](C)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC3=O)c1O)C2=O 150350241 JGYMCVKOAWXEOB-WNJJEIKJSA-N 714.676 2.699 30 1 KFEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1CC3 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CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=CC[C@]2(O)C[C@H]4O)C[C@@H]1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O 2356435431 ZHVZVSORYBCHGB-DYOVUDKTSA-N 918.257 2.613 30 1 KFEF CO[C@H]1C[C@@H](C)CC2=C(O)C(=O)C=C(NC(=O)C(C)=CCC[C@@H](OC)[C@@H](OC(=N)O)C(C)=C[C@@H](C)[C@H]1O)C2=O 2356806295 VRKIOGODUKDOJQ-DKACCJCSSA-N 548.633 2.958 30 1 KFEF C[C@H](O)CNC1=C2[C@@H]3[C@H](C=C[C@H](C4=CN[C@H](N)C=C4)C[C@]34C[C@H](O)[C@H](O)C[C@@H]4C1=O)C[C@]1(C)[C@H]([C@](C)(O)[C@H](O)[C@@H]3OC[C@H](C4CCCC4)[C@H]3C)CC[C@]21O 2356842882 MZNFIIJXRIMXFX-HQNUHEBUSA-N 752.006 2.553 30 1 KFEF C=C1[C@H](OC(C)=O)[C@H](OC(=O)C(C)=CC)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(O)[C@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O 2356844970 OACSANJOUKCFPQ-RNEPEYDFSA-N 648.702 2.659 30 1 KFEF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(C[C@H](O)CC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1 85594037 YFJUMJMRKDVHLH-APVPPGJYSA-N 550.608 2.815 30 1 KFEF biogenic,in-vitro CCCCCC[C@H](C)[C@H](CN[C@H](O)[C@]1(O)[C@H](Oc2ccc3c(=O)[c-](-c4ccc(O)cc4)c(C(N)=O)[o+]c3c2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)CC1=C[CH+]N=C1 150344352 GMHZYBGVOLIVHC-PUWARTDASA-O 736.795 2.599 30 1 KFEF biogenic,in-vitro Cn1c(CN2CC(=O)N(c3ccc(Oc4ccccc4)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21 169308027 LQTYLIHKDZLCLN-QFIPXVFZSA-N 580.649 2.887 30 1 KFEF O=C(CCCO)N(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1 28357308 SOLQWMJLKIAPEU-HLJKJPHUSA-N 504.119 2.631 30 1 KFEF CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cs1 29399589 UUGHYTOXIXSONQ-DTXPUJKBSA-N 735.931 2.825 30 1 KFEF COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2 95710984 RLLHPTHGWLDQLP-UNVFRBQDSA-N 505.615 2.969 30 1 KFEF Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)c2coc(-c3cccs3)n2)C(=O)NCc2ccccc2N)cc1 104958939 IHYIKIGNIYBVAV-QFIPXVFZSA-N 609.734 2.782 30 1 KFEF N=C[C@@H](NC(=O)c1nc(-c2cc(F)ccc2F)sc1N)/C(=N/CC(F)F)N1CCC[C@@H](O)CC1 169699286 YKCUWRKFCXWUIE-BQPDNGQLSA-N 500.522 2.929 30 1 KFEF C[C@@]12C[C@@H](NS(=O)(=O)c3ccccc3)[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12 473134020 AWJMKIIJWAAEHD-LTFYTKAOSA-N 519.501 2.981 30 1 KFEF CC1=CC(=O)[C@@H]2[C@@H](C)C(=O)[C@H]3[C@]4(CO[C@@]5(C4=O)N4C[C@H]6C[C@H](C)C[C@]4(CC[C@@]5(C)[C@]34COC(=O)C4)O6)[C@@H]2C1 1772575348 SYMIGTRMEHGYNH-FAWHFBFNSA-N 523.626 2.829 30 1 KFEF CC(=O)O[C@@H]1[C@@H](OC2=C(CC=C(C)C)C(=O)[C@H]3C=CC=C[C@@H]3C2=O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2178319893 HHVJMFJSJQAWED-NQASBBNFSA-N 516.543 2.664 30 1 KFEF COC(=O)[C@@]12Oc3cc4c(c(O)c3C(O)=C1C(=O)CC[C@H]2O)[C@H]1C=C[C@@]2(C4)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O 2356343969 XCWGCTNGDUDAMO-QMUOOBBOSA-N 572.522 2.634 30 1 KFEF CNC(=N)NCOc1cc(C(=O)O)c2c3c1O[C@H]1O[C@]4(CCc5c(OC)c(O)c(OCCc6ccccc6)c(O)c5C(=O)O[C@@H]4O)[C@H](O)[C@@](O)(CC#C[C@@H](C3)[C@H](CC(C)C)[C@H](C)N2)[C@H]1O 2356365850 SXKKKTOLPQJHSQ-MFLBNQMWSA-N 904.967 2.597 30 1 KFEF CC(=O)O[C@@H](C[C@H](C)[C@H]1[C@H](O)C[C@H]2C3=CC[C@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)C3=CC[C@]21C)[C@]1(C(C)(C)O)O[C@H]1C 2356429211 NPBLCHFDSMHMJC-RYLMZNINSA-N 678.860 2.528 30 1 KFEF CC[C@H](C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)c2n(c1=O)O[C@H]1[C@H]2C(=O)CC[C@H](C)OC(=O)C[C@H]1O)CO 2356629677 MZYQJUCQQHEQSG-RLQQGDDWSA-N 581.618 2.570 30 1 KFEF CC1=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@@]5(C)[C@H]4CC[C@]32C)C1 2356689246 BUUVUQOPURMCQD-XZPAJWQMSA-N 600.749 2.995 30 1 KFEF CC(=O)[C@H](CO)NC1=C2[C@H](CC[C@]3(CCNC(=N)N)[C@@H]4[C@H](CC#C[C@H]([C@@H]5COC(=O)[C@@H]5c5cc[nH]c5)C[C@@H]5[C@@H]6C[C@H](C)CCC6=CC[C@@H]5[C@H](CO)C[C@H](O)[C@]4(C)O)C[C@]23O)[C@]2(C)C[C@H](O)[C@@H](O)C[C@H]2C1=O 2356754149 JUDBMRACDLKXBA-TYTHAVRASA-N 986.261 2.945 30 1 KFEF NC1=CC([C@H](Cc2ccc[nH]2)C[C@H](Oc2cc(CC[C@H](O)[C@@H]3CC#C[C@H](CCO)CCCC[C@H]3O)ccc2O)[C@H](O)CO)=CCN1 2356824785 GYSKKEOTECAEMP-FOMCYUHHSA-N 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endogenous,in-man CC(C)=CCc1c(O)cc2c(c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c1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](/C=N/[C@@H](Cc3cnc[nH]3)C(=O)O)OC(C)=O)ccc2c1 299847494 KXTYAXXZOFHNIV-IDAOHHOESA-N 697.694 2.712 30 1 KFEF CN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4s/c(=C\c5ccc(C#N)cc5)c(=O)n4n2)cn3C2CC2)CC1 1911583262 RLYARPBNPIFDBX-ROTLSHHCSA-N 553.623 2.778 30 1 KFEF CO[C@H]1C[C@@H](C)[C@@H](OC)C2=C[C@@H](O)C[C@H](NC(=O)C(C)=CC=C[C@@H](OC)[C@@H](OC(=N)O)C(C)=C[C@H](C)[C@H]1OC)C2=O 2356324394 QXJLBJGWHDFICK-MGLFCYSHSA-N 578.703 2.794 30 1 KFEF Cc1cc(O)c2c(c1)C(=O)C1=C(C3=C4C(=O)c5cc(C)cc(O)c5C(=O)C4=C(O)C[C@H]3O)[C@H](O)CC(O)=C1C2=O 2356537439 SMIDBNIORCUJSX-HZPDHXFCSA-N 542.496 2.919 30 1 KFEF C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@@]34CCC#C[C@H]([C@H]5[C@@H]([C@H](CCCN)c6cnc[nH]6)NC(=O)[C@H]5CO)[C@@H]5[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@H]6CC[C@@]37CCC[C@@H](C=C4[C@@H]2C1)[C@H]7[C@@]56C 2356661020 PZWZJHKIIMNXSU-YOAHAIGBSA-N 963.223 2.591 30 1 KFEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCOCCN1CCN(CCOCc2ccc(O)c(C(N)=O)c2)CC1 27563580 CHYDIIJOGHRMPC-UHFFFAOYSA-N 646.667 2.780 30 1 KFEF C/C(=C/C(=O)N(O)CCC[C@@H]1N=C(O)[C@@H](CCCN(O)C(=O)/C=C(/C)CCOC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)/N=C(/C)O)N=C1O)CCO 94437891 AKLLFACZGZTMGS-MOJIOFLESA-N 768.862 2.526 30 1 KFEF in-vitro,metabolite C=CCNC1=C2C[C@@H](C)C[C@H](OC)C(=O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O 100716049 SBEQEOTZJKZSQK-NMLDJSRSSA-N 583.682 2.746 30 1 KFEF CC(=O)O[C@@H]1C[C@H]([C@@H](C)[C@@H]2C[C@@]3(C)O[C@@]3(C)[C@H](O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@H]12 119259168 QYJHRILRWPBICK-RLAKKGDMSA-N 530.658 2.925 30 1 KFEF in-man CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@]4(O)[C@@H](C5=NC=N[CH+]5)C(Cc5ccnc(N)c5)=C[C@@]3(O)[C@@H]4O)cc3[o+]c(-c4ccc(OC[C@H](O)[C+]5C=CC(N)=N5)cc4)[cH-]c(=O)c3c2O)c1 150351405 PIUFSFPVFRLDDG-SVZUDFPNSA-P 928.908 2.643 30 1 KFEF biogenic,in-vitro COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@@H](O)[C@@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 169290170 MJGWIEMRRFEVCD-TYXWRSFISA-N 622.715 2.805 30 1 KFEF CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)NCCCCN=C(N)N 169364813 WAHKMUICBRJFMX-DEKVMYNESA-N 673.903 2.691 30 1 KFEF CO[C@H]1C[C@H](C)CC2=C(N3CCC3)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C1=O)C2=O 169372559 CQDVTGAMZBRXKE-HHMYOGKNSA-N 583.682 2.676 30 1 KFEF O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1 169693952 RUEBXWWSXDVVEJ-FOKLQQMPSA-N 503.949 2.893 30 1 KFEF CC(=O)c1ccc2c(c1)[C@]1(C(=O)C=C(CO)O[C@@H]1CN1CCC(C)CC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962624436 CIUOHPVBJMEWQX-ZLZBJJAKSA-N 542.629 2.907 30 1 KFEF CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)CC[C@@H](C)C[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC 169322626 VDWTVGMLCQXSNN-TVBJGNFXSA-N 745.948 2.507 30 1 KFEF N#C[C@H]1C[C@@H](N2CCOCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 204975205 DWXOOCWRGXXSLD-ALKREAHSSA-N 526.541 2.585 30 1 KFEF CC[C@]1(CNC(=N)NC)C#C[C@@H]2CCC[C@H]3C[C@@H](CCN3)Oc3cc(c(CO)cc3O)C[C@@H]2[C@H](OC(C)=O)C[C@H](O)CC1 2356364331 VUPHWIBUHVGVKO-AYKKHHRUSA-N 598.785 2.963 30 1 KFEF CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)N3CCc4ccccc43)C(=O)[C@]12C 2356434096 DXIPEHJUGWVVNI-MUUNZHRXSA-N 502.523 2.748 30 1 KFEF C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC(=O)[C@@H]1[C@]1(C)CC[C@]23C[C@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@@H]3[C@]1(C)C=O 2356496940 SQOTWNXPLYHYQJ-HJVJZIGWSA-N 636.823 2.738 30 1 KFEF COC(=O)[C@@]12C=C(OC)[C@@]3(Cl)[C@@](C)(C=C(C4=C[C@H](O)[C@@H]5O[C@]5(CC=C(C)C)[C@@H]4O)[C@@]3(O)[C@]13OC(=O)c1c(O)cc(C)cc1O3)C2 2356522183 YSIJCTYIYPFVHE-JIBPSPCBSA-N 643.085 2.864 30 1 KFEF CC=CC=CC=CC=CC(=O)NC1=C[C@](O)(C=CC=CC=CC=CC(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O 2356533842 AVDIDFMWHMQFHM-IDZRBWSNSA-N 530.577 2.786 30 1 KFEF C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(=CC)COC(C)=O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C)[C@H]2OC(=O)C(C)=CC 2356544720 AESQFXGSQACQRK-JEZBFXQYSA-N 500.544 2.795 30 1 KFEF C=c1c2c(c(=O)cc3c1=C1C=C(C)N(Cc4ccc(Br)cc4)C(C)=C1C3=O)[C@]1(O)[C@H](O2)O[C@H](C)[C@@H](OC(=O)C(C)=CC)[C@@H]1O 2356869042 XHJVESZLJRYIQD-LBFAFLHUSA-N 662.533 2.824 30 1 KFEF CCc1c(C)c(C#N)c(=S)n([C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1C 17252305 GINFPTWSKPUPFL-CCSDVLNMSA-N 522.576 2.524 30 1 KFEF C=C(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c2ccccc2)C(C)(C)C)CSC1(C)C 29129700 FWAAPDQGDMQHAA-WQOITCGXSA-N 679.884 2.856 30 1 KFEF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c3ccc(C)cc3)C(=O)OC[C@H]3CCCN3C)cs2)c1 163521723 QOIJPSWAHJWYDH-ATIYNZHBSA-N 672.830 2.945 30 1 KFEF CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C 169309558 XJLFQSIGXGHTAE-LIAMLSCRSA-N 530.570 2.661 30 1 KFEF C=C(CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)OC)(O1)[C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@H](OC(C)=O)[C@H](C)Cc1ccccc1 253863642 HZRVMXIFIWHQEY-ROXCLGMPSA-N 704.766 2.972 30 1 KFEF CC(C)C[C@@H](NC(=O)c1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H](C=NN1CCNC1=O)CCc1ccccc1 299863146 ONTWDMYHWXVCHK-LMSSTIIKSA-N 592.741 2.671 30 1 KFEF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CC#N)c1ccc(C)s1 962043465 KHWHJODQZMJUJE-QONNDPFASA-N 516.623 2.905 30 1 KFEF CC(C)C[C@H](NC(=O)N1CCC(C(=O)N=c2cc[nH]cc2)CC1)C(=O)N[C@@H](Cc1ccccc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c6ccccc6)O[C@@H]([C@H](C)[C@]32O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@@H]2C 2356697828 RTYNTVIIQWLHDN-KVCQXHKOSA-N 780.908 2.792 30 1 KFEF 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