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462.495 2.096 30 1 JEEF biogenic C[C@H]1C[C@@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C 2356427524 CZKZWDJWVZTWCF-QMGZLMDCSA-N 488.621 2.402 30 1 JEEF N#Cc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(C3=CC=C[CH]N3)CC2)c1 2356864906 FRNGQOBZKYUNDH-AKFKNWHVSA-N 460.606 2.170 30 1 JEEF C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(F)c(Cl)c2)cc1OC 29126121 UWFVGMBEXWCRRX-OAQYLSRUSA-N 497.976 2.296 30 1 JEEF Cc1nn2c(nnc3c(N)c(C#N)c(N)nc32)c1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O 84690303 MMQRUEJDSGBSBI-CYYJNZCTSA-N 454.458 2.230 30 1 JEEF COCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cc(F)ccc4F)C[C@H]23)cc1 95662942 RCFPUHCRDNKUOG-MQSCRBSSSA-N 455.461 2.166 30 1 JEEF COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(C)=O)O3)cc1 95710015 XJROMPGQKCPMHQ-XFAGBWLFSA-N 465.550 2.188 30 1 JEEF CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1 95868416 JDJXHHHVELLYOC-ARNLJNQMSA-N 452.576 2.339 30 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496.543 2.237 30 1 JEEF C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CCSC 82235846 RWINCMOQKMHIPD-SFTDATJTSA-N 488.654 2.294 30 1 JEEF O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccc(F)c4)cc3)[C@@H]2C1 95871585 XPFYZRHIBORFDC-KYPHJKQUSA-N 462.521 2.150 30 1 JEEF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)C3=C(CCN(CCC#N)C3)N2)c(O)c2ccccc21 102247061 DXYLWRYTFWVRNV-UHFFFAOYSA-N 469.567 2.264 30 1 JEEF COC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C=C[C@]34C[C@@]5(C)O[C@@H](C[C@@H]5[C@H]3O)[C@H]24)c1O 102828815 CSEORCWUBZJLKU-MVYNITMMSA-N 471.506 2.293 30 1 JEEF C=C(COC(C)=O)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](OC(=O)CC(C)C)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C 238780296 IKFZHAWZCCVTGW-YREMOLLASA-N 488.533 2.484 30 1 JEEF Cc1cc(COc2ccc(S(=O)(=O)N3CCO[C@H](C(=O)NO)C3)cc2)c2ccccc2n1 1772657854 MGWAMAWVOGPZMG-NRFANRHFSA-N 457.508 2.017 30 1 JEEF O=C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O 13779374 RUFIIIBMKLELDY-OALUTQOASA-N 472.425 2.340 30 1 JEEF 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C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@H]1CC[C@@]2(O)[C@@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O 2356514210 APBXZPBHXNENAA-GXNPSNNWSA-N 488.621 2.284 30 1 JEEF COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(=O)(=O)NCCN(C)C)cc4)ncnc32)c1 14946202 MODZLDXHIYVFPM-VULFUBBASA-N 494.581 2.110 30 1 JEEF COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@]1(CCc2cc4cc(C)oc(=O)c4c(O)c2O1)C3=O 15264049 NIHLMIADSHAEBH-VWLOTQADSA-N 492.392 2.424 30 1 JEEF biogenic CC(C)[N+]1([O-])C(=O)[C@@]2(C)O[C@@](C)(C1=O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12 58603495 VGHMTVPITNSETO-LTMXNZEOSA-N 465.384 2.020 30 1 JEEF CCCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1 95868442 JDJXHHHVELLYOC-SONWIMMPSA-N 452.576 2.339 30 1 JEEF CO[C@@H]1CN(C)C(=O)c2cccc(C#N)c2OCC[C@@H]2CC[C@H](OC)[C@@H](CN(C)C(=O)[C@H]1C)O2 95898633 KKWAEGUSNQIREC-WROXGLCASA-N 473.570 2.085 30 1 JEEF CCNc1nc(Nc2ccc3c(c2)c(C#N)nn3C2CCN(C[C@@H](C)O)CC2)nn2c(C#N)cnc12 169711959 YAJPADUCIGBWGI-OAHLLOKOSA-N 485.556 2.410 30 1 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CC(C)[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O 220200555 NSUJYYINWBRMSN-KNQAVFIVSA-N 459.502 2.449 30 1 JEEF CCOC(=O)c1nn(C(=O)c2[nH]nc(Br)c2Br)c(OCC)c1C#N 587875206 BODYQIOAWFWJRO-UHFFFAOYSA-N 461.070 2.267 30 1 JEEF COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@]1(CCc2cc4cc(C)oc(=O)c4c(O)c2O1)[C@H]3O 15264043 KUSFUBHVCWOKRQ-ZCYQVOJMSA-N 494.408 2.275 30 1 JEEF biogenic C=C([C@@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](O)[C@H]1OC(=O)/C(C)=C\C 35985170 XBFROGMXPDZSOT-ZJDFXCTGSA-N 466.571 2.359 30 1 JEEF COc1ccccc1C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(C)=O)O2 95708815 UENXIBZTSHFMJA-NXMSCROESA-N 465.550 2.188 30 1 JEEF COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4cccc(OC)c4)C[C@@H]23)cc1 95873911 RXNBFXVEXGSHOE-GSDHBNRESA-N 484.618 2.307 30 1 JEEF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCC(=O)NO)CC2 96270611 GGNCLCVNKMIJNC-INIZCTEOSA-N 472.494 2.137 30 1 JEEF CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@]3(C)O[C@@]4(c5ccoc5)C[C@]3(C)[C@]1(CCC(=O)[C@]21CO1)O4 143873595 PVDDMXMYNHAGMK-DAMCVVMBSA-N 460.479 2.404 30 1 JEEF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@H]1CC[C@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O 255195981 APBXZPBHXNENAA-RYLGGMKPSA-N 488.621 2.284 30 1 JEEF COc1ccc(Cl)cc1C#Cc1cc2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl 587907342 JJXFUYIIYYOAFL-ZQGJOIPISA-N 494.327 2.062 30 1 JEEF N=C(N)N/N=C/c1c(-c2ccsc2)nc2n1ccc1nc(-c3ccsc3)c(/C=N/NC(=N)N)n12 653831282 BWFCMLVEBSBTGQ-CFMYDQSQSA-N 490.582 2.073 30 1 JEEF CC(=O)N(C)C[C@H]1Oc2cc(C#CC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95699403 GWKJQYZEUIINQU-IUKKYPGJSA-N 462.612 2.475 30 1 JEEF CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@H]1CC[C@@H](O)[C@@]21CO1 254209846 XWQPBOZEAVXNBB-IPZREGLFSA-N 462.495 2.315 30 1 JEEF CC(=CC[C@]12O[C@]1(C(=O)OCCCCO)C(=O)c1ccccc1C2=O)CCC1=C[C](N)NC=C1 2356823522 RDHLRFKBIAMSGO-FTJBHMTQSA-N 465.526 2.497 30 1 JEEF C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)NCCC)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C 13756835 MFZGSDFJDLJWIE-PNUNPAGSSA-N 453.576 2.093 30 1 JEEF Cc1nc(O)c2cc(CN(CC#N)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1 29390436 FPTVCEGXPUIPTK-MRXNPFEDSA-N 483.506 2.283 30 1 JEEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@H]1CN(C)Cc1ccncc1 95700984 UJFYHSNSYAIVHV-WATLYSKOSA-N 492.620 2.485 30 1 JEEF Cc1c([C@@H](O)CN2CCCC[C@@H]2CNC[C@H](O)c2ccc(C#N)cn2)ccc2c1COC2=O 205639182 MDGLBWJQRUDEDM-DKLXNKCPSA-N 450.539 2.143 30 1 JEEF Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c([C@@H](O)c4ccnn4C)n2C2CC3C2)no1 219465445 CYWQXWPFLGLCSX-BKDQGOCOSA-N 498.543 2.452 30 1 JEEF CC1=C(C)[C@H]2C(=O)[C@H](C)[C@]3(O)CC[C@H]4[C@@H]5C[C@H](O)[C@@]6(O)CC=CC(=O)[C@]6(C)[C@H]5C[C@@]2(OC1=O)[C@@]43C 2356446113 YMNXFTUYIKXAPW-QEJXOURNSA-N 484.589 2.268 30 1 JEEF C=CC(C)(C)c1[nH]c2ccc(C[C@H](OC(C)=O)C(C)(C)O)cc2c1C[C@@H]1NC(=O)[C@@H](C)NC1=O 2356728553 MOKDBBWSLJPCNA-OREJSRFESA-N 469.582 2.422 30 1 JEEF CN(C)S(=O)(=O)c1cccc(NC(=S)NN/C=C2\C=C(Br)C=CC2=O)c1 13122069 NJWXOVSEQIIPDP-ZHACJKMWSA-N 457.375 2.030 30 3 JEEF CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(C[C@@H]2COCCO2)C3=O)C[C@H]1C 473197999 CYSJYHKFWGTAAK-YDAGUJBMSA-N 452.555 2.159 30 1 JEEF N#CCN1C[C@@H](NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)[C@H](c2ccc(F)c(F)c2)C1 1772599697 ZMRHRHIZKDUSFX-WMZHIEFXSA-N 497.550 2.405 30 1 JEEF C=C1C[C@@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(Br)cc2)OC1=O 1642824 HBPZUXCPAVPCAW-MRXNPFEDSA-N 456.090 2.460 30 1 JEEF N#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1 168594436 PMRMGFGVPCOHAE-OALUTQOASA-N 473.002 2.339 30 1 JEEF C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](O)[C@@H]12 238753587 NPVBTSAYEICJKJ-YRCNAMJQSA-N 450.528 2.216 30 1 JEEF Cn1cnc(-c2nnc3n2CCN(C(=O)c2ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc2)C3)c1 1857616979 WUSATWKNDGXYRU-JAIQZWGSSA-N 495.499 2.050 30 1 JEEF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)Cc3ccccc3OC)C2)c1 82214054 BQQGDXWWSLDNCV-FCHUYYIVSA-N 451.523 2.462 30 1 JEEF CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=N[C@@H](C)CN12 168368392 ZNXHHGJSWDHYAH-PKOBYXMFSA-N 497.607 2.306 30 1 JEEF CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1 653804960 CYBDLOQXUKPVDK-UGKGYDQZSA-N 484.578 2.178 30 1 JEEF C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21 2356679819 ICDFEPLJXGFLMV-RBZNFCBESA-N 450.484 2.277 30 1 JEEF CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cnccn1)O2 95703564 XFEBDEVLYKNHCP-SFYKDHMMSA-N 479.581 2.262 30 1 JEEF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccncc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95715849 MCKXBTRGQAWTEB-YYDVJCTNSA-N 479.581 2.148 30 1 JEEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 95726529 FHQDMOZCKNCPIF-AXHZCLLHSA-N 497.617 2.118 30 1 JEEF CC(=O)O[C@@]1(C)C(=O)C=C2C(=CO[C@@]3(O[C@@H](C)CC[C@H]3O)[C@@H]2C/C=C(C)/C=C/C(=O)O)C1=O 95910297 CFNYZJZEQMQIJN-QSTAXJCKSA-N 460.479 2.150 30 1 JEEF biogenic,in-vitro C[C@@H]1C[C@H]([C@](C)(O)[C@H]2[C@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C 119257732 CZKZWDJWVZTWCF-XYZSQWOMSA-N 488.621 2.402 30 1 JEEF in-man C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3=O 257431874 HAVMVUFJSIMVDG-BUDUEXARSA-N 490.593 2.078 30 1 JEEF endogenous,in-man CCOC(=O)c1cc(C#N)c(N2CCC(N/C(O)=N/S(=O)(=O)Cc3ccccc3)CC2)nc1C 34844181 XBDVSNZJEZABEP-UHFFFAOYSA-N 485.566 2.441 30 1 JEEF Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CCn2cccc2)c1 35049850 LVEQCWIYSFCXHR-UHFFFAOYSA-N 492.609 2.224 30 1 JEEF C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C(C)C 82236055 VTUWYYATKZFUEO-RBBKRZOGSA-N 456.587 2.197 30 1 JEEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#C[C@@H](C)O)cc2O[C@@H]1CN(C)Cc1ccccc1 95702369 SDKFOKIGLJLFGI-UPUUWEMXSA-N 486.634 2.320 30 1 JEEF CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1 95868492 QPJPTOKPPRWJRN-LSQMVHIFSA-N 452.576 2.444 30 1 JEEF COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCOCC5)C[C@@H]34)cc2)cc1 95871317 UWZWSGMFPCZRSN-ZWEKWIFMSA-N 474.557 2.019 30 1 JEEF COC(=O)[C@H](CCC(N)=O)NC(=O)/C(C)=C/CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31 96085970 BVPNOTWJHHTSBH-XGSQICLUSA-N 472.582 2.355 30 1 JEEF in-vitro CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 169480075 XOKCBESGXYESDY-QZPYILLWSA-N 486.605 2.468 30 1 JEEF CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S@](=N)(=O)C2CC2)cc1 261178918 VOWDKMQSGVDLAG-ZOKDDAQRSA-N 459.597 2.135 30 1 JEEF CC(=O)N1CCN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CC1 299838311 QBTWKVSXRZCSPQ-UHFFFAOYSA-N 491.588 2.432 30 1 JEEF N#CC[C@]1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)F)cc3)n2)CC[C@H](N)CC1 1772648214 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C[C@@]12O[C@@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4CC[C@]5(C)[C@H](c6ccc(=O)oc6)[C@H](O)C[C@@]5(O)[C@@H]4CC[C@@]1(C3)O2 2356389632 BAHOJFZMHXQESK-BWKHVZJISA-N 472.534 2.251 30 1 JEEF CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@]2(O)[C@H](O)C[C@H]3[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356450446 VCPCVDLGWOGXSN-ASPLIJPESA-N 486.605 2.227 30 1 JEEF C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C(=O)[C@@](C)(O)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C 2356495776 DMUBZPWTFAPROZ-AFQHUNFXSA-N 465.590 2.346 30 1 JEEF N#Cc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(C3=CC=C[CH]N3)CC2)c1 2356864909 FRNGQOBZKYUNDH-GPXNEJASSA-N 460.606 2.170 30 1 JEEF C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCCOC 4237014 TVJFZGNDIRTZDR-CUBWWMDSSA-N 481.615 2.446 30 1 JEEF biogenic CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCCC(=O)O 13742006 OWRYEBLJLNYOPC-DYESRHJHSA-N 479.574 2.259 30 1 JEEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2 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COC(=O)C[C@]1(C(=NNc2ccc(OC)cc2)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433950 XRGJKCZMGNCRJI-OSPHWJPCSA-N 468.462 2.394 30 1 JEEF CN1CCC[C@H]1COc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N 1772629736 DKVNSQWNOITNGU-SFHVURJKSA-N 450.499 2.111 30 1 JEEF N#Cc1ccc([C@@H]2Cn3c(=O)c(C(=O)NCC(=O)O)c(O)c4cc(OC(F)(F)F)cc(c43)O2)cc1 1857552608 WKLDLAIFXJRTMG-HNNXBMFYSA-N 489.362 2.425 30 1 JEEF COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCNCC4)n(CC=C(C)C)c3c2=O)c1 73276167 JSVYXVLDBMCAKD-UHFFFAOYSA-N 460.538 2.337 30 1 JEEF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)CC1CC1 95716417 ULUPMQYWLFPBKG-BSRJHKFKSA-N 474.623 2.475 30 1 JEEF CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95732602 XVANEVHAXZLZTM-QQMNAOGKSA-N 453.514 2.319 30 1 JEEF CC(=O)OCC1=CO[C@H](OC(=O)[C@H](OC(C)=O)C(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@@]21CO1 257574682 VSUJAXGURPSNJL-RQHRSVNKSA-N 480.510 2.204 30 1 JEEF endogenous,in-man C=C(CC[C@H]1[C@@]2(C)CCC[C@@](C)(C=O)[C@H]2[C@@H](O)C[C@@]1(C)O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C=C1C 2356450298 NYLSCONSGSRFPH-LDHKKEQLSA-N 450.572 2.060 30 1 JEEF C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@]2(C)C(C)=CCC[C@H]12 2356514461 GFZYMKRMMVBXRV-LKQKWHHZSA-N 468.631 2.297 30 1 JEEF CCC[C@@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C([C@H]1OC[C@@H](O)[C@H](CO)O1)=C(CC(C)=O)C3=O 83922375 UYZRGLQTRZRYKC-DARXCPHJSA-N 472.490 2.374 30 1 JEEF in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CC2CC2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O 95710455 JJESZCNZYAVZKO-MSYCTHLASA-N 483.609 2.217 30 1 JEEF CC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95732550 XVANEVHAXZLZTM-YGKZAACZSA-N 453.514 2.319 30 1 JEEF NS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1[N+](=O)[O-] 587893399 RLGDHYJZWHTDGZ-UHFFFAOYSA-N 460.270 2.399 30 1 JEEF CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN(C)/C(=N\Cc3ccccc3)N21 61942180 LXTGFHYNFOMITH-OLWWKGANSA-N 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O=C1C(=O)c2ccccc2C2=C1[C@]1(C(=O)Nc3ccc(OC(F)(F)F)cc31)N1NN=NC1=N2 1857540557 CUZNPXSWMFNHEJ-LJQANCHMSA-N 454.324 2.466 30 1 JEEF CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3(O)CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95710851 PRIOHAWUCITTPK-DXIQSLLYSA-N 486.613 2.008 30 1 JEEF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95713667 FBFCRBAWHMFSTP-SAHWJRBASA-N 471.579 2.472 30 1 JEEF O=C1C(Cl)=C(Cl)[C@]2(c3cc([N+](=O)[O-])ccc31)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963222269 YQXYJKQNEFMCER-DGCWBMGLSA-N 488.287 2.205 30 1 JEEF COCCC/N=C(\O)CN1C(=O)COc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc21 15943880 WGYPDVOOHIIFKU-HZPDHXFCSA-N 453.561 2.072 30 3 JEEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2ncc(C#Cc3ccncc3)cc2C1=O 95702905 IZHXFWGDPYEIJI-SWYRRKHMSA-N 492.620 2.455 30 1 JEEF COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccc(F)c1)O2 95709147 SPRVYMDTGGGAGU-PNCHPQGNSA-N 483.540 2.211 30 1 JEEF 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C[C@H]([C@@H]1O[C@@H]1[C@H](C)C(C)(C)O)[C@@H]1[C@H](O)C[C@]2(O)C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C(=O)[C@H](O)[C@]12C 2356510262 RZIUDOGWMCMHAN-BNFRPRIESA-N 490.637 2.181 30 1 JEEF CC1(C)C(=O)C=C[C@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@H](O)CC2=C(C3=CCOC3=O)C[C@H](O)[C@]21C 2356692710 IIIQQUHRMLTCEQ-KLEUBFJOSA-N 454.519 2.490 30 1 JEEF C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 27649334 IMBXEJJVJRTNOW-AJVKDZBKSA-N 474.550 2.219 30 1 JEEF COc1cc(CC(=O)NCCNC[C@H](O)COc2ccccc2C#N)nc(-c2ccc(Cl)cc2)n1 29212661 QNEHTNFZZYQXTJ-NRFANRHFSA-N 495.967 2.365 30 1 JEEF N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1 34000606 UMNUGEIXQBLVCO-HXUWFJFHSA-N 479.338 2.491 30 1 JEEF C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O 44070108 FKQUQCYOBZEPTK-DEXXEYBGSA-N 486.605 2.300 30 1 JEEF CC(=O)NCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21 64527904 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C[C@@H]1C[C@@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@@H]3[C@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@]23C)OC(=O)[C@@H]1C 257401996 CZKZWDJWVZTWCF-QGIWNVGPSA-N 488.621 2.402 30 1 JEEF endogenous,in-man CCOC(=O)[C@H](C#N)[C@]1(O)C(=O)c2ccccc2[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N12 962650296 ZBMJWDFYWPPSJF-DFRVXCQDSA-N 499.523 2.207 30 1 JEEF C=C[C@]1(C)CC2=CC(=O)[C@@H]3[C@@]4(C)C(=O)O[C@@H]([C@@H]4OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@H]2C[C@H]1OC(C)=O 2356470246 UKVZYZLTRBOIDM-TUGNJRKDSA-N 488.533 2.461 30 1 JEEF CC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccc(F)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95734574 AHLJWBISIVXZIU-NXMSCROESA-N 488.581 2.472 30 1 JEEF CO[C@H]1[C@@H]2O[C@@H]2[C@H](OC[C@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]43C(=O)O)O[C@@H]1CO 101188295 JTPIYZJUJQSKSD-KSPZHSPZSA-N 490.593 2.427 30 1 JEEF CN(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(C#N)cnc3[C@]2(O)[C@@H]1O 1911578886 XGXIGDFPKRTOFQ-PXIJUOARSA-N 466.497 2.163 30 1 JEEF 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463.486 2.204 30 1 JEEF CCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c(OC)cccc23)CC1 27984329 ASGWRISJDQISQP-FQEVSTJZSA-N 489.642 2.198 30 1 JEEF C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)CCCN 118930356 MYPBQRIIGNZHLG-RZAQUDGHSA-N 477.573 2.186 30 1 JEEF C[C@H]1C(=O)OC[C@H]1C[C@@H](O)[C@@](C)(O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 118937410 GRNQXNIWEPWACV-DJAMZGCSSA-N 488.621 2.451 30 1 JEEF endogenous,in-man CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@@](C)([C@@H](OC(C)=O)C[C@@H]3O)[C@@H](O)C(=O)C(=C1C)C2(C)C 238747050 KFMLUMNMAGWYIP-HOURTPDESA-N 492.565 2.175 30 1 JEEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC(C)=O)[C@@H]12 238749809 ZMTCJFSEHCLXKW-URKBWCPQSA-N 462.495 2.096 30 1 JEEF O=C(NO)C1(C[S@@](=O)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CCOCC1 299822442 NUBIFODTFFUFEI-UUWRZZSWSA-N 482.602 2.328 30 1 JEEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2C[C@@H](O)[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)C1 169621695 PXNLYJYFBSKVBN-QXWXSVGDSA-N 486.605 2.322 30 1 JEEF CO[C@@H]1CC[C@@H]2CCN(C)C(=O)[C@H](C)[C@@H](OC)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 95898773 XYLRKRISJMFHFX-QOVBHOHNSA-N 473.570 2.085 30 1 JEEF Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 254209902 YYPNGFTVCGQJQI-PVIWCNJMSA-N 454.504 2.297 30 1 JEEF O=C(O)CNS(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897206 UUUXYQKFOSZQCA-UHFFFAOYSA-N 455.319 2.067 30 1 JEEF C#C[C@]1(C(OCC)OCC)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963685010 FONQOJNCZGZRLM-AOJNWGRGSA-N 466.534 2.028 30 1 JEEF C#CC=CCCCCC=CC#CC#CCCCC#CC#C[C@H](COS(=O)(=O)O)OS(=O)(=O)O 2356550496 GQUYGXMGQSYNKX-HSZRJFAPSA-N 492.571 2.484 30 1 JEEF CCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(OC)ccc3c2)CC1 27901566 QPNVCGYDYGFOTE-QFIPXVFZSA-N 489.642 2.198 30 1 JEEF CC1(C)S[C@H]2[C@@H](NC(=O)CCON=C3c4ccccc4-c4ccccc43)C(=O)N2[C@H]1C(=O)O 29208038 RDHRYUAGGFDCJB-ONTIZHBOSA-N 465.531 2.458 30 1 JEEF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95715855 MCKXBTRGQAWTEB-MSYCTHLASA-N 479.581 2.148 30 1 JEEF CC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3F)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95716906 XPXGTBIOCHZFQL-GGUMNFRJSA-N 488.581 2.472 30 1 JEEF CC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95732709 XVANEVHAXZLZTM-MFEFFIJZSA-N 453.514 2.319 30 1 JEEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@H](OC(=O)C(C)=CC)[C@]1(C)[C@H](O)CC=C(C)[C@@H]21 2356755589 YENZYUNQMNUYBV-GBWFMZEDSA-N 460.523 2.398 30 1 JEEF CSCC[C@H](NC(=O)[C@@H](CC[C@@H](NC(=O)[C@@H](N)CS)C(C)C)Cc1ccccc1)C(=O)O 26666025 GVGGCDOKAJYANR-HAGHYFMRSA-N 483.700 2.346 30 1 JEEF N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2 28826297 FTBHEKWEEVJBJJ-UPHRSURJSA-N 466.498 2.421 30 1 JEEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C(=O)c1ccncc1 95701515 GIIAUJSNIRICJH-IXFSTUDKSA-N 462.550 2.230 30 1 JEEF COc1ccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)CC(=O)N4[C@H]3CO)cc2)cc1 95797879 QFWBIZOMIVKBJW-CMTIAEDTSA-N 467.525 2.301 30 1 JEEF COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N)C(F)(F)F)cc3)CC(=O)NC1=O)C2 96173502 JYFQYNMMGIDMLQ-NZQKXSOJSA-N 471.435 2.298 30 1 JEEF N#C/N=C(\NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)Nc1ccncc1 103230469 ASKVVJPLGDLWDQ-UHFFFAOYSA-N 477.550 2.185 30 1 JEEF C=CCn1c(=O)/c(=C\c2cc(OC)c(OC)c(OC)c2)[nH]c(=O)/c1=C\c1cccc(Br)c1 169348712 HBWFJDUECGFVPL-GDAWTGGTSA-N 499.361 2.169 30 1 JEEF CCNc1nc(Nc2ccc3c(c2)c(C#N)nn3C2CCN(C[C@H](C)O)CC2)nn2c(C#N)cnc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c1ccccc1C2=O)CCC1=CCNC(N)=C1 2356829971 JCPCWMVUZKCQOP-FTJBHMTQSA-N 466.534 2.335 30 1 JEEF N#Cc1c(-c2ccccc2)cc(-c2ccccc2)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=S 142826060 JOCROWQIHNGUKC-BMXMUORJSA-N 450.516 2.396 30 1 JEEF COC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C=C[C@]34C[C@@H]5C[C@H](O[C@]5(C)[C@@H]3O)[C@H]24)c1O 169356387 DNQXWIUWKPRGGF-IOZLPAGWSA-N 471.506 2.293 30 1 JEEF CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)C1 2356671610 FRAXEPBUEMOLJG-PHIBPEHMSA-N 488.621 2.306 30 1 JEEF C[C@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23CC[C@@H](C[C@@H]21)[C@](O)(CO)C3 2356673655 MBRIHUSUCKPCGN-ILXUPBKKSA-N 459.495 2.190 30 1 JEEF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O 39071178 SIKFAVWPHMSCBL-QKLNHPSXSA-N 490.549 2.132 30 1 JEEF in-vitro C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)N/N=C/c4ccc(Cl)cc4)cc3)C(=O)[C@@H]12 72112554 PCDNVBHWAJQJCZ-LFEQMXFDSA-N 471.922 2.485 30 1 JEEF C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1Cc1ccccc1 82235412 HZZYJSZAIXASMP-JWQCQUIFSA-N 490.604 2.475 30 1 JEEF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCN(C)C)cnc2O[C@@H]1CN(C)Cc1ccccc1 95702525 FIAJOYQWKZKSNW-STWLZBDKSA-N 464.610 2.347 30 1 JEEF CCOC(=O)[C@H](C#N)[C@]1(O)C(=O)c2ccccc2[C@@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962650302 ZBMJWDFYWPPSJF-FYYOVZQQSA-N 499.523 2.207 30 1 JEEF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N[C@@H](N)N(Cc2nnc(C)o2)C1=O 1772654839 YNRXMSNVHPHIGN-YSCONEMHSA-N 461.566 2.341 30 1 JEEF C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OC(C)(C)C 95586654 PMYGMKYBCDFKMK-YAZDRDDXSA-N 451.564 2.053 30 1 JEEF CC(C)NC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95716058 MPITYJOIEGGXGW-HMFYCAOWSA-N 477.627 2.267 30 1 JEEF Cc1c([C@@H](O)CN2[C@@H]3CN(C[C@@H](O)c4ccc(C#N)cn4)C[C@H]3C[C@H]2C)ccc2c1COC2=O 1772652179 XMHILLRLJYJYDJ-NZQIUCOHSA-N 462.550 2.094 30 1 JEEF COc1ccnc(N2CCN(C(=O)c3cccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)c3)CC2)n1 1857546076 YSIDYJROJOQGET-HKWRFOASSA-N 485.500 2.163 30 1 JEEF C=C[C@]1(C)CC[C@H]2C(=CC[C@@H]3[C@@]2(C)CCC(=O)[C@@]3(C)CO[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C1 2356440670 KXLRUUJCHPKZMF-PTNHVISBSA-N 478.582 2.209 30 1 JEEF CCCc1c(OC[C@H](O)COc2cccc(NC(=O)C(=O)O)c2C#N)ccc(C(C)=O)c1O 40639240 XQSKCAPGYHOSRH-CQSZACIVSA-N 456.451 2.261 30 1 JEEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)C(=O)C1CC1 95726524 FHQDMOZCKNCPIF-KHCICDEESA-N 497.617 2.118 30 1 JEEF C=C[C@@]1(C)CC(=O)[C@@]23O[S@](=O)O[C@H]4CCC(C)(C)[C@H]([C@H]5O[S@](=O)O[C@H]5[C@@]2(C)O1)[C@@]43C 195270795 KRDSAWCXQOZNHN-ZRXDSGJXSA-N 460.570 2.231 30 1 JEEF C=C1C[C@]2(O)[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C 257401552 CYHGEJACRPDZDP-DLUAFMCNSA-N 488.533 2.154 30 1 JEEF endogenous,in-man C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@H](OC(=O)C(=CCO)COC(=O)C(=CC)CO)[C@@H]12 2356462215 JZJNKLUTLSQGCO-DXBBTUNJSA-N 458.507 2.083 30 1 JEEF C/C(=C\c1ncc(N2CCCCC2)o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c3ccccc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c1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O 653791259 AFHMDMQDIOQXGW-SFTDATJTSA-N 474.558 2.307 30 1 JEEF N#CC[C@]1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)F)cc3)n2)CC[C@@H](N)CC1 1772621777 WYMJIXNOPKYSFV-HHCCDPJTSA-N 452.487 2.232 30 1 JEEF C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@]2(O)[C@H]1C[C@]2(C)C[C@H]1OC(=O)[C@]2(C)O 2356479809 FKQUQCYOBZEPTK-AAVJMNNRSA-N 486.605 2.300 30 1 JEEF CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95717279 IIWCZEZFLXJLAP-SKPFHBQLSA-N 486.638 2.385 30 1 JEEF C[C@H](O)C#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4)CCCCN3[C@H]2CO)cc1 95874340 DZLKBMIKFWYXSJ-ZZQRAECTSA-N 454.592 2.032 30 1 JEEF CNc1ncnc2ccc(C#CCNC(=O)c3cccn([C@H](CO)c4ccccc4)c3=O)cc12 96176320 XWKOUBFXWKIIJJ-HSZRJFAPSA-N 453.502 2.196 30 1 JEEF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O1 141024263 XACYGKRCJGBYTB-KSNSWAPDSA-N 452.544 2.091 30 1 JEEF CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N 1772618162 LQISERJZWQZUPH-UHFFFAOYSA-N 491.552 2.207 30 1 JEEF 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CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CC[C@H](O)N1C(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 253675789 KKLQUHUCUPJEJN-LYARXQMPSA-N 474.579 2.239 30 1 JEEF CC(C)N(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCNCC4)cc3)nn2)cc1 299823699 SKWAAHKOPIVFIC-UHFFFAOYSA-N 498.609 2.180 30 1 JEEF C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3CC=C(C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12)C[C@@](O)(C(C)C)C(=O)O3 85849109 GDXMHLZORWYXSM-OJKCBDQBSA-N 460.523 2.304 30 1 JEEF O=C(c1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H]2C1 95795651 XZJYWVNXYXOIEP-SLQPCKNISA-N 451.526 2.487 30 1 JEEF COc1cc(OC)c(S(N)(=O)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896132 LITQVBQPOKASEQ-UHFFFAOYSA-N 457.335 2.368 30 1 JEEF CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@@]12C 2356609166 QEVJAPVDBXZQNZ-FQFOHRPKSA-N 492.565 2.368 30 1 JEEF Cc1ccc([C@@H](NC2=C(N=C3C=CC=C(C(=O)N4CC[C@H](O)C4)C3=O)NSN2)C(C)(C)C)o1 2356705155 YGGAUOGXMDDWIH-IFXJQAMLSA-N 471.583 2.247 30 1 JEEF COc1c(Br)cc(C/C(=N\O)C(=O)NCCc2c[nH]cn2)c(O)c1Br 14683688 CYOSZNPFDIXSCJ-SRZZPIQSSA-N 476.125 2.381 30 1 JEEF CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)OCC(C)C)C2)cc1 28951470 AGMWQNDXCWDRDZ-QFIPXVFZSA-N 466.556 2.243 30 1 JEEF Cn1cc(NC(=O)c2cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccn3c2=O)nn1 95563118 RVWAWUIQLFFGKP-UHFFFAOYSA-N 468.521 2.133 30 1 JEEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)CC1CCOCC1 95700232 NSVXFEPGSPNTOD-LZCXECNNSA-N 492.620 2.455 30 1 JEEF COc1cccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(=O)Cc5cccnc5)CC(=O)N4[C@H]3CO)cc2)c1 95797016 CJSRFBOGAUFXII-UWPQIUOOSA-N 481.552 2.230 30 1 JEEF CC(C)(O)c1ccc(C#Cc2cccc(-[n+]3cc(C(=O)NC4CC4)c(O)c4cccnc43)c2)c[n+]1[O-] 169721194 NADJKCIOGSRVDA-UHFFFAOYSA-O 481.532 2.370 30 1 JEEF CCO[P@](=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)C[C@H]1C(=O)NO 299805895 LXKHXLQQHKRMFP-NLINSNCNSA-N 477.454 2.379 30 1 JEEF C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2 95709049 IPNDNCMBSCOSAY-YDSTWLSQSA-N 498.555 2.337 30 1 JEEF COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2 95733441 KFAQLLCHSMBKLV-WYEJZRMESA-N 495.576 2.160 30 1 JEEF CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2 95734425 YBQMRNJYNXSOKR-SFYKDHMMSA-N 464.566 2.476 30 1 JEEF CC(=O)OCC1=C2[C@H](OC1=O)[C@@H]1O[C@@]1(C)C[C@@H](OC(C)=O)C=C(C)C[C@H]2OC(=O)C(C)C 2356491378 IUCBSNDZKXSZLE-RVGDMOSWSA-N 450.484 2.169 30 1 JEEF CC(=O)c1c(C)cc2c(c1O)C(=O)C(C1=CC(=O)C3=C(C1=O)[C@H](O)[C@@H](C(C)=O)C(C)=C3)=CC2=O 2356545937 STQPSQKDXVYIJQ-KBMIEXCESA-N 460.438 2.109 30 1 JEEF CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NO 26568628 WVJTZQMLJUHHFY-CDHQVMDDSA-N 472.498 2.469 30 1 JEEF CC1=C(C)[C@H](O)[C@H]([C@@H](C)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)OC1=O 44070003 ZTDAKBMARSMGBP-FVMAOMGMSA-N 484.589 2.483 30 1 JEEF in-vitro CC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95708468 RZTLCJYWMWTURR-QQMNAOGKSA-N 471.579 2.472 30 1 JEEF CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4F)C[C@@H]23)cc1 95874175 JWNCFKQOXGUGCO-GNKBHMEESA-N 485.625 2.352 30 1 JEEF CO[C@H]1CC[C@H]2CCN(C)C(=O)[C@@H](C)[C@H](OC)CN(C)C(=O)c3cccc(C#N)c3OC[C@@H]1O2 95898759 XYLRKRISJMFHFX-DIMUUIPOSA-N 473.570 2.085 30 1 JEEF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OCC(F)(F)CO)CC1 219273402 RVYARJYQDATVOR-UHFFFAOYSA-N 480.447 2.334 30 1 JEEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@@H](C)C[C@@H]1O[C@H]1[C@@](C)(O)[C@@H]2OC(=O)[C@H](C)CC 238734851 YMHIUNQWQCDVJK-ZCKJMAJASA-N 478.538 2.047 30 1 JEEF C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(CC[C@H](OC(=O)/C(=C\C)CO)[C@]3(C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]12)CO4 238751209 YNUDLCSYZMGLLN-NBYAMJHDSA-N 462.539 2.482 30 1 JEEF biogenic Cc1cc(C#N)cc(C)c1Oc1nc(NCCn2ccc(O)nc2=O)nc(N)c1Br 1772626611 KNLJTAUFQSTYRN-UHFFFAOYSA-N 472.303 2.477 30 1 JEEF C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)[C@@H](O)[C@@H]1CO 1857646780 SSEUSATUQYSFDI-ANQYCLCFSA-N 488.621 2.307 30 1 JEEF CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95712832 QTGBASSJFHATID-KGVIQGDOSA-N 462.612 2.331 30 1 JEEF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@]23C[C@]4(C)O[C@H](C[C@]4(O)C2)[C@H]13 102892506 ILKMEZLYLINVRK-HUOLKIFZSA-N 457.479 2.349 30 1 JEEF Cc1c([C@H](O)CN2[C@@H]3CN(C[C@H](O)c4ccc(C#N)cn4)C[C@H]3C[C@H]2C)ccc2c1COC2=O 1772641785 XMHILLRLJYJYDJ-LNNVJWCJSA-N 462.550 2.094 30 1 JEEF NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4cnccn4)CC3)cc1)C2=O 1857591773 ILNOBOZHDONPIV-ZHZULCJRSA-N 455.474 2.154 30 1 JEEF C=C1C(=O)O[C@@H]2C[C@H](C)[C@H](O)CC(=O)[C@](C)(O)[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)C(C)=CC)[C@H]12 2356552447 QOEQYOLWGFTWNJ-AZIOUFENSA-N 480.554 2.031 30 1 JEEF COC(=O)c1ccc(O)c(NC(=O)CC[C@]2(C)C(=O)C=C[C@@]34CC[C@@H](C[C@@H]32)[C@](O)(CO)C4)c1O 2356712977 UQTMBBQISVQTGO-IQEJZPMZSA-N 473.522 2.278 30 1 JEEF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN 28016015 LTUSQXXSNQKQCI-FKBYEOEOSA-N 476.618 2.281 30 1 JEEF CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 49068460 NAQUHNRQGIGGGD-YSURURNPSA-N 469.477 2.372 30 1 JEEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C 95732523 IGZSDNHYZBOXGY-YOSAUDMPSA-N 484.641 2.254 30 1 JEEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1Br)=C(O)C(=O)N=2 587885619 AHQOBNCHFOWCDZ-UHFFFAOYSA-N 466.118 2.292 30 1 JEEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@H](OC(C)=O)C(C(=O)OC)=CCC[C@@]1(C)O[C@@H]21 2356511627 GKJXWJCWUAEWDP-OEJJEUQLSA-N 450.484 2.025 30 1 JEEF C=C1C(=O)O[C@H]2[C@H](OC(=O)C(C)=CC)[C@H]1[C@H](OC(=O)C(C)C)[C@@H]1[C@](C)(O)CC[C@@H](O)[C@]21C 2356662278 JOTJIQAFSVPANH-SAYJMKDDSA-N 450.528 2.072 30 1 JEEF COc1nc2c(CCN3CC[C@@H](NCc4cc(C#N)c5c(c4)CCO5)[C@@H](O)C3)ccnc2cc1F 59686597 JXJGYIRCWINEBP-GGAORHGYSA-N 477.540 2.352 30 1 JEEF C[C@H]1CN(c2ccccc2C#N)CC[C@H]1CNC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1 71340566 IAOSMUWRBDUJHV-SKZMFEDRSA-N 490.604 2.222 30 1 JEEF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCC3CCCC3)cnc2O[C@@H]1CN(C)C(=O)CN(C)C 95732536 IGZSDNHYZBOXGY-DCLXLUIPSA-N 484.641 2.254 30 1 JEEF CNc1ncnc2ccc(C#CCNC(=O)c3cc(OC)nn(Cc4ccc(F)c(F)c4)c3=O)cc12 96176316 YBHFQHSLDQXPDY-UHFFFAOYSA-N 490.470 2.345 30 1 JEEF Cc1nc(-c2c(C(N)=O)nc3n2CCOc2cc(F)c(C#CC(C)(C)O)cc2-3)n(CC(F)(F)F)n1 215740037 NQQRKKSFXXVHLS-UHFFFAOYSA-N 492.433 2.432 30 1 JEEF C=C([C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1O)[C@H](O)C[C@@H](OC(=O)/C(C)=C\C)C(C)(C)O 238760539 XNXMMOGHWCPTQZ-LFBNHLITSA-N 466.571 2.359 30 1 JEEF C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(=O)C(C)C)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](OC(C)=O)[C@@H]73 255280503 XIJNAQJVSSDGGC-LBVVCWJYSA-N 499.604 2.227 30 1 JEEF O=c1nc(O)c(C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1[C@@H]1C[C@@H](O)[C@@H](CO)O1 299814265 UQRINVXVCLEHJN-KFWWJZLASA-N 464.318 2.027 30 1 JEEF C#CCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746925 ZPBITCFLRZHADZ-WDJPJFJCSA-N 450.491 2.357 30 1 JEEF CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2oc(=O)ccc2c1)C(=O)NO)C(C)(C)C 13802403 URGPIZFOCVNKJR-JRGCBEDISA-N 489.569 2.123 30 1 JEEF NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 28457891 PGRFMNLBCCYOON-DQEYMECFSA-N 486.620 2.078 30 1 JEEF CC(=O)OCC1=CO[C@@H](OC(=O)[C@H](OC(C)=O)C(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1 86001909 VSUJAXGURPSNJL-NLGOSWSYSA-N 480.510 2.204 30 1 JEEF in-man CCC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(=O)CC(C)C)C[C@@]3(COC(C)=O)[C@@]1(C)[C@@]21CO1 100257402 HHSVPRXLNYVHLR-BFXOSHEWSA-N 480.554 2.083 30 1 JEEF endogenous,in-man Cc1ncnc(N2CCOCC2)c1C#Cc1cnc(O)c(NS(=O)(=O)c2ccc(F)cc2F)c1 143846838 XQKCQNWYVCZDMJ-UHFFFAOYSA-N 487.488 2.201 30 1 JEEF C=C1C[C@H](OC(=O)C(=CCO)COC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@H]12 2356603316 GFMLUTHUNIZGDZ-IWMXTVGSSA-N 458.507 2.225 30 1 JEEF CC(=O)ON1[C@@H]2N(C(=O)C1(C)C)c1ccccc1[C@@]21C[C@@H](n2cnc3ccccc3c2=O)C(=O)O1 2356707203 KKBHNBBECWUSOA-WPWBMXPQSA-N 474.473 2.025 30 1 JEEF C#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 2356746677 LFHYHJHRXQUQHI-PKCHZSKFSA-N 472.582 2.248 30 1 JEEF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)CC1CC1 95710445 JJESZCNZYAVZKO-DNVFCKCGSA-N 483.609 2.217 30 1 JEEF O=C(CN1CCOCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO 100123026 FXWFFVKYCOZZJL-XQFUHLNNSA-N 473.617 2.170 30 1 JEEF C=C(COC(C)=O)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@H]([C@@H](C)[C@@H]3C=CC(=O)[C@]31C)[C@H]2OC(=O)CC(C)C 238752047 JOHBBRKCPFVLDO-YREMOLLASA-N 488.533 2.484 30 1 JEEF C[C@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C(O)=C[C@@]23C[C@H]4C[C@@H](O[C@@]4(C)[C@H]2O)[C@@H]31 2356345699 YFIXEYMGWRRNJF-SWTUILFPSA-N 473.478 2.090 30 1 JEEF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(F)cc2)Oc2ncc(C#CCN(C)C)cc2C1=O 95708728 ONQMEPPIAFCLFG-RNHFSVANSA-N 482.600 2.486 30 1 JEEF O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H]2C1 95797203 OTPKLDQQMJMGEP-KLJDGLGGSA-N 458.558 2.205 30 1 JEEF CN1CC=C(c2cnc(N3CCO[C@H](Cn4nc(-c5cccc(C#N)c5)ccc4=O)C3)nc2)CC1 299823074 RWZGIBMVBFOROD-QHCPKHFHSA-N 469.549 2.196 30 1 JEEF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 586940176 LSTILUSPDNCMIE-INIZCTEOSA-N 458.931 2.433 30 1 JEEF CC(=O)O[C@@H]1c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@H](OC(C)=O)C[C@@H]1[C@]1(C)CO1 43799809 FXDXTJXKPXLNSW-PAFKPGSOSA-N 476.478 2.216 30 1 JEEF CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O 64634016 ASQYHCJCDUDTTH-QGZVFWFLSA-O 454.477 2.231 30 1 JEEF in-vitro C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCC2)Oc2ncc(C#CC3(O)CCCC3)cc2C1=O 95699741 FJEAHIIQRDJYSZ-SELNLUPBSA-N 483.609 2.217 30 1 JEEF COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccc(F)c1)O2 95709143 SPRVYMDTGGGAGU-PMAPCBKXSA-N 483.540 2.211 30 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1 JEEF O=C1[C@@H]2[C@@H](CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@H]32)C(=O)N1Cc1ccc2c(c1)OCO2 254019836 ZLRKDOCPBUOGNT-VMNMSDJSSA-N 492.528 2.241 30 1 JEEF CC(=O)c1c(C)cc2c(c1O)C(=O)C(C1=CC(=O)C3=C(C1=O)[C@H](O)[C@H](C(C)=O)C(C)=C3)=CC2=O 2356545938 STQPSQKDXVYIJQ-UQBPGWFLSA-N 460.438 2.109 30 1 JEEF COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccc(OC)cc4)C[C@@H]23)cc1 95874847 LTYFFBKAYNIQMX-JIMJEQGWSA-N 484.618 2.307 30 1 JEEF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4[C@@H](O)C[C@@]32C)C1 96086119 UPRPPTFVJBNIPP-VAPFTTHESA-N 486.605 2.324 30 1 JEEF in-vitro C[C@@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(C#Cc5ccccc5)cc4[C@H]32)=N1 100135636 LJBACBDFHWDAOW-YSFUMNCJSA-N 462.575 2.419 30 1 JEEF CC(=O)OCC1=CO[C@H](OC(=O)[C@H](OC(C)=O)C(C)C)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1 257574683 VSUJAXGURPSNJL-UTSLEPAISA-N 480.510 2.204 30 1 JEEF endogenous,in-man C[C@]12CC[C@H]3[C@@H](CC=C4[C@H](O)C=CC(=O)[C@@]43C)[C@]1(O)CC[C@]2(O)[C@@H]1C[C@@]2(C)C(=O)O[C@H]1C[C@@]2(C)O 2356649273 HAZLYHDWDVSCBX-UOPRZFLJSA-N 486.605 2.204 30 1 JEEF O=C(C[C@@H](S)C(F)(F)F)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 58599299 UZSANIKXISYLDQ-OKZBNKHCSA-N 484.496 2.482 30 1 JEEF COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(C)=O)O3)cc1 95710016 XJROMPGQKCPMHQ-QZTZHPFYSA-N 465.550 2.188 30 1 JEEF O=C1C(/C=C/c2ccco2)=NN[C@@H](SCCN2CCOCC2)N1/N=C/c1ccc([N+](=O)[O-])cc1 98084216 DTGCGEUGEDQCBR-QSIMFPNUSA-N 484.538 2.372 30 1 JEEF COc1cccc(N2C(=O)C[C@@H](N3CCN(CC/N=C/C4=C(O)CC(C)(C)CC4=O)CC3)C2=O)c1 101857270 LGAFNXIGCCQORC-ADIMLFFHSA-N 482.581 2.217 30 1 JEEF NNC(=S)N/N=C(/C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-] 102948128 HBURQZBWTNGUJE-GIXXALSASA-N 497.320 2.183 30 1 JEEF C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@H](OC(C)=O)C(C)=C1C(=O)C(Cl)=C(C)[C@@H]12 238741369 BPCQQXKLCCFMCH-DPULECBPSA-N 492.908 2.479 30 1 JEEF CNC(=O)c1cccc(Oc2ccc(S(=O)(=O)[C@]3(C(=O)NO)CCC4(CCNCC4)C3)cc2)c1 299855907 BXWCXHOLABLTBZ-XMMPIXPASA-N 487.578 2.410 30 1 JEEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C=NCCCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2356733488 ZPYOXVKJNQBTTC-DYPGKVCLSA-N 461.599 2.153 30 1 JEEF C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 34470899 MQKDBWQFOOQINN-VXKWHMMOSA-O 487.598 2.321 30 1 JEEF C=C1C[C@]2(O)[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C 71404504 CYHGEJACRPDZDP-LBITWDEJSA-N 488.533 2.154 30 1 JEEF in-man COc1ccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(C)=O)O3)cc1 95867073 XJROMPGQKCPMHQ-NXMSCROESA-N 465.550 2.188 30 1 JEEF CC[C@H](c1ccccc1)n1c(=O)n2n(c1=O)[C@H]1[C@@H](CC2)/C(=N/OCc2ccccc2)[C@H]2O[C@H]2[C@@H]1O 169355136 WHWXHFWMHDHDLP-WDDULRKLSA-N 476.533 2.087 30 1 JEEF CC1=C2C(=O)[C@H]3[C@H]([C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C)[C@@H]1O[C@@H]1[C@@H]1C[C@H](O)C[C@@H](O)[C@]31C 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497.607 2.206 30 1 JEEF in-vitro CCOC(=O)[C@H](C#N)[C@]1(O)C(=O)c2ccccc2[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962650316 ZBMJWDFYWPPSJF-RGVCCXDYSA-N 499.523 2.207 30 1 JEEF C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(=O)CC)[C@@]2(C)O1 40498298 ZMTSUUYUZMANHN-BHEGLSLXSA-N 466.571 2.481 30 1 JEEF COc1ccc(C#N)c(CNC(=O)Cn2c(Cl)cnc(NCCc3ccccn3)c2=O)c1 66076888 LNXXDUCQSUIZRL-UHFFFAOYSA-N 452.902 2.143 30 1 JEEF O=C(CN1CCOCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1 95874164 FXWFFVKYCOZZJL-LSMIHOHGSA-N 473.617 2.170 30 1 JEEF CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](O)CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 138075696 RRMUKDNDCZQSOQ-QXUFRZHESA-N 464.640 2.004 30 1 JEEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@]1(O)O[C@@H](C[C@@H]1C)C[C@](C)(O)[C@H]2OC(=O)CC(C)C 238772679 KVGBHCCJIVKGGD-OENGJXAZSA-N 480.554 2.188 30 1 JEEF CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4CF)C[C@]1(C)CNC1CC1 653767959 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30 1 JEEF COC[C@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1Cc1ccnn1C 219535739 NQUAIELCOHWVDZ-NJMNTPMDSA-N 463.513 2.293 30 1 JEEF Cc1c(F)ccc2c1[C@@]1(NCC2)C(=O)C=C(CO)O[C@@H]1CN1CCN(Cc2ccccc2)CC1 962095988 YWXGBAYOLABVSB-XNMGPUDCSA-N 465.569 2.137 30 1 JEEF Cc1nc(N2CCN(C)CC2)c(C#N)cc1[C@]1(C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963224470 CLFRQKGGFRJZOV-OZXSUGGESA-N 456.550 2.424 30 1 JEEF CC(C)C[C@@H](C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)N1C[C@@H](COc2cccc(Cl)c2)OC1=O 1857745828 IYPPOGQBPBOKLG-UHMOLFJZSA-N 479.961 2.164 30 1 JEEF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@]1(COC(C(=O)O)=CC1=O)N2C(=O)OC(C)(C)C 962706786 HUNWLXZEVXRGIF-PKTZIBPZSA-N 461.442 2.240 30 1 JEEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CCO)COC(=O)C(C)=CCO)[C@H]12 2356678400 DRICYFBIUZANNB-YPAWHYETSA-N 460.523 2.473 30 1 JEEF C=CC(C)(C)[C@@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@]1(O)C(=O)N3CCC[C@H]3C(=O)N12 40393229 YDQXTEHATGRQDU-RRGUOAIQSA-N 465.550 2.318 30 1 JEEF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1cncnc1 95701525 QMVDIJOTCLWRFW-IECBHUPTSA-N 484.622 2.139 30 1 JEEF CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95712843 QTGBASSJFHATID-FGSXEWAUSA-N 462.612 2.331 30 1 JEEF N#Cc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(O)c2ccn(Cc3ccccc3)c(=O)c12 169710944 MQLCYNCTERQKOS-IBGZPJMESA-N 468.469 2.448 30 1 JEEF C[C@H]1C(=O)OC[C@H]1C[C@H](O)[C@@](C)(O)[C@]1(O)CC[C@]2(O)[C@H]3CC=C4CC=CC(=O)[C@]4(C)[C@@H]3CC[C@@]21C 257428526 GRNQXNIWEPWACV-ZASULYHMSA-N 488.621 2.451 30 1 JEEF endogenous,in-man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c2c(O)ccc(C(=O)O)c2O)C(=O)C=C[C@@]23C[C@H]4C[C@@H](O[C@@]4(C)[C@@H]2O)[C@@H]13 2356712818 PATOIDCKGDRHNH-SBXGBXFDSA-N 457.479 2.205 30 1 JEEF COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(C)nc1OCC#CCO 13488265 XSBZKVKTYQWLQU-UHFFFAOYSA-N 470.507 2.465 30 1 JEEF CCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95710083 BJWACYCQKUWKSV-YCRNBWNJSA-N 485.606 2.118 30 1 JEEF COc1cc(C)c(S(=O)(=O)N[C@H](CCCNC(=O)N[C@H](C)c2ccccc2)C(=O)NO)c(C)c1 26185097 LMJIUYWNLOZNQZ-YLJYHZDGSA-N 492.598 2.305 30 1 JEEF COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@H](CO)N3C)cc1 95878616 IJBFXWDDXVRANN-WSHBGFIESA-N 475.589 2.128 30 1 JEEF CCNC[C@@](O)(CCCCCCCCC[C@H]1N[C@@H](C)[C@H](O)C[C@@H]1[N+]1=CC=N[CH+]1)CC(=O)O 103573062 JKSGDHBKUNMSSX-BTPPTMBQSA-N 452.640 2.079 30 1 JEEF biogenic,in-vitro 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JEEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCNCC3)ccc2c1=O 169312559 FWRADIHOUGEKLC-UUYOSTAYSA-N 451.454 2.308 30 1 JEEF C=C1CC[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2([C@@H]1C)[C@@]1(O)[C@@]3(C)[C@@H](OC(=O)c2ccc[nH]2)[C@@](O)(C(C)C)[C@@]41C 169370115 MRVNLUNOQZMULN-KYKKVAQPSA-N 487.593 2.283 30 1 JEEF COc1ccc(-c2cc3c(s2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)c(F)c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c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C1 66075507 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30 1 JEEF COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)NC(=O)NC1=O)C2 143506896 ALKCSYJSICCJCM-AREMUKBSSA-N 486.459 2.188 30 1 JEEF CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1cccc(C(=O)NCc3cccnc3)c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c1ccccc1 82210996 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