smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COCCN1C(=O)c2ccccc2[C@@H](/C(O)=N/c2cnc3ccccc3c2)[C@H]1c1c[nH]c2ccccc12 9560618 LOCPEHUJLZFEAF-VSGBNLITSA-N 490.563 5.931 30 1 JKEF C(=N/CCCN1CCN(CCC/N=C/c2cccc3ccccc23)CC1)\c1cccc2ccccc12 23478258 ZKCUZGOPVAICQU-BCEWYCLDSA-N 476.668 5.929 30 1 JKEF CC[C@H](C)c1ccccc1SC1=C(O)O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O 27203713 WKFBSJKDMNTQFJ-KCWXNJEJSA-N 458.623 7.537 30 1 JKEF CC(C)(C)CC(C)(C)N=C1Nc2ccc(Cl)cc2N[C@@]12C[C@@H]1CCN3C(=O)CC[C@H](C2)[C@H]13 38143047 AGEVTCSBIUHPEZ-JYVOOEOHSA-N 457.062 5.950 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/CCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791840 FDGRGXLYGSXKRF-JBINGYQBSA-N 456.711 6.651 30 1 JKEF CCN/C(=N/c1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SCc1ccc(F)cc1 40880904 YPUYCTCSRCPRLS-UHFFFAOYSA-N 497.639 7.543 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)C)co1 42765117 VGXUSAUBMSCGKE-UHFFFAOYSA-N 478.670 7.506 30 1 JKEF COc1cc(C/N=C(/Nc2ccc(-c3ccccc3)cc2)Nc2ccc(C#N)cc2O)cc(OC)c1 45193650 PFKXTYHMLFSAFT-UHFFFAOYSA-N 478.552 6.028 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)cc(OC)c1OC 45244986 RBCXJDUMGRFFET-SFQUDFHCSA-N 490.559 7.054 30 1 JKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc2[nH]ccc12 49021093 SONJXLIPDOXRGA-QPJJXVBHSA-N 483.597 5.442 30 1 JKEF CCCCCCCCn1cc(CC(=O)N(CC)CC)c2cc(-c3cccc(OCC)c3)ccc21 64541032 FTIIQXUEAVOIDW-UHFFFAOYSA-N 462.678 7.478 30 1 JKEF CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)NS(C)(=O)=O)cc21 72111300 DXSABMOADCQBAV-KRWDZBQOSA-N 463.043 5.988 30 1 JKEF O=C(/C=C/c1ccc(C(F)(F)F)cc1)COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O 72120312 FJDXGBVQVUJYFQ-FPYGCLRLSA-N 498.409 5.257 30 1 JKEF N#CC1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2cccc(C(F)(F)F)c2)CC1 72124390 KQGFYONPJPDDRP-UHFFFAOYSA-N 470.322 5.548 30 1 JKEF COc1cc(-c2cc(-c3cn(C)c4ccc(F)cc34)nc(N)c2C#N)cc(Br)c1OC 72176601 ZERZPBFMMGGTFE-UHFFFAOYSA-N 481.325 5.280 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)C2CCCCC2)[C@@]13C(=O)O 101340733 VVTSVLVKTYHZJW-SEVXUJLDSA-N 456.623 5.425 30 1 JKEF N#Cc1cccc([C@]23CC[C@H](N(CCN4CCOCC4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@@H]2C3)c1 101401526 LLQADHMRQFCPRK-MRCUYLHHSA-N 497.014 5.027 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[S@](=N)(=O)c2ccccc2)C[C@@H](O)C[C@@H]1O 101486145 FANCTJAFZSYTIS-SVMIWOKVSA-N 483.718 6.259 30 1 JKEF in-vitro CCCCCCCC/C=C/CCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O 103207758 OYLCBIDTYUTPRP-VAWYXSNFSA-N 467.694 7.975 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCC 111345441 BWDVOGIYXQHKGC-MGBGTMOVSA-N 464.907 12.975 30 1 JKEF COc1cc(-c2ccc3ncc(C#N)c(N4CCC(CN5CCCC5)CC4)c3c2)cc(Cl)c1O 114037490 KGXDLRXAIVQQNE-UHFFFAOYSA-N 477.008 5.453 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H](C)C(=O)O 118937165 FCQSIIVNJCMJLB-WCWDZIGESA-N 470.738 7.480 30 1 JKEF endogenous,in-man C[C@H]1COCc2[nH]c(-c3cc(C(=O)N4CCC(F)(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)nc21 150174107 PTTRNZXQJUULCD-IBGZPJMESA-N 498.602 5.951 30 1 JKEF Cc1cccc(C)c1NS(=O)(=O)c1ccc(/N=C/[C@@H]2C(=O)Nc3ccc4ncsc4c32)cc1 169685162 IAAZAABZVUAEPJ-SAMQYFKISA-N 476.583 5.152 30 1 JKEF C=C(C)/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@](C)(CCC(=O)OC)[C@H](C(=C)C)CC[C@]12C 238781894 AETURDPQOMQBOH-WDHFBDCCSA-N 486.737 6.625 30 1 JKEF FC(F)(F)Oc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1Cl 587090084 KAROVJIEWPHILI-UHFFFAOYSA-N 454.598 6.040 30 1 JKEF O=C1c2ccc(O)cc2O[C@@]2(CCCc3nc(C#Cc4ccccc4)ccc32)[C@@H]1c1ccc(F)cc1 587350086 WSTJQPVJARIQLT-BVRKHOPBSA-N 475.519 5.917 30 1 JKEF C=CCOc1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542427 XTYPMWGHPFNEDE-REWPJTCUSA-N 453.288 5.422 30 1 JKEF CC(C)(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)C(F)(F)F 587626250 RXPQODRIJLBLEY-UHFFFAOYSA-N 455.267 6.883 30 1 JKEF CCC(C)(C)C1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(C)(C)CC)=CC1=O 587819497 IJHNHCOWFPPECL-ODCWNRFASA-N 462.447 6.626 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCc3ccsc3C#N)cc2)N1 587842151 DFPDDRSENOTBLK-DMZKTXOQSA-N 457.368 5.724 30 1 JKEF CCOC(=O)/C=C/c1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883781 YATLFSHUMDLFKW-CXUHLZMHSA-N 492.402 5.947 30 1 JKEF Nc1cc(C(F)(F)F)ccc1Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587891971 UZVLHCOZEAGRME-UHFFFAOYSA-N 493.312 6.097 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2F)cc1 587893997 NVZRSOBLBIKEPG-UHFFFAOYSA-N 473.287 5.543 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(NC(=O)OCc2ccccc2)ccc1F 587894254 FFCJWQKKKCOVCW-UHFFFAOYSA-N 485.342 5.592 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(Cl)cc(Cl)c2[nH]1 587956850 CSUSHMZUQDNLAG-KTKRTIGZSA-N 479.580 10.620 30 1 JKEF CCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(Br)ccc1O 653864067 QVVSXTWUYREDCN-NRFANRHFSA-N 472.379 5.647 30 1 JKEF COc1ccc(Cl)c2c1CCN[C@]21/C(=C\c2cccc3ccccc23)C(=O)c2ccccc21 963257148 IGUBLEBCENQDFD-DERLZNSQSA-N 451.953 6.171 30 1 JKEF COc1ccc(Cl)c2c1CCN[C@]2(c1ccccc1)c1ccc([C@H](C#N)c2ccc(F)cc2)cc1 963269090 FRFRCKRRISGDFB-FREGXXQWSA-N 482.986 6.581 30 1 JKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2ccc(OCc3ccccc3)cc21 1857630172 NWESEWSDJGRBQQ-UHFFFAOYSA-N 490.688 6.920 30 1 JKEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1 1857756167 GORAMVYUGFWRBB-KCXKOMAXSA-N 481.518 5.720 30 1 JKEF C=C(C)[C@@H]1CC2=C(C)C=C[C@]34C[C@H]([C@]5(O)CCC[C@@H]5CCc5ccccc5)C[C@@H]3CC[C@@H](C1)[C@@]24C 2356374108 NSKJHSXKZOTEHC-LSOBSZCISA-N 470.741 8.452 30 1 JKEF COC(=O)C1=CC[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3[C@@]4(C)CCCC(C)(C)[C@H]4CC[C@]32C)[C@@H]1C=O 2356462852 HHSLOHOQYOPZSB-SNTLUBGUSA-N 458.639 5.511 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)C[C@@H](O)[C@@]34C)[C@H]12 2356463357 XQRXLYFCINEZCS-YJQSHLKYSA-N 456.755 7.386 30 1 JKEF COC(=O)C(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356567185 LCVKIRHOODKQBL-SFGFFAHVSA-N 482.705 7.019 30 1 JKEF CC(=CCC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)CO 2356728766 UGYIDRFXVRAGAP-OINLGALTSA-N 470.694 5.811 30 1 JKEF C#C[C@H](O)C=CCCCCCCCC=CCCCCCCCC[C@H](O)C#CC#CC#CCO 2356793610 KQFQQRFKUPANGX-KYJUHHDHSA-N 450.663 5.308 30 1 JKEF C=C(CN(C)C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC 13492825 SKHNDANTAUGBJJ-UHFFFAOYSA-N 467.932 5.098 30 1 JKEF CC1(C)C[C@@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O 33832329 MFGKQCGZFKURGT-UWVRNSPNSA-N 486.693 5.383 30 1 JKEF in-man CC1=NN(/C(C)=N\OC(=O)c2ccccc2Cl)[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)C1 40392658 AVXSVAYHBVQFKA-TZMKENEKSA-N 479.939 6.371 30 1 JKEF Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)s2)cc1Nc1ncc(-c2cccnc2)s1 40953472 XSKZXGROFJZYER-VQHVLOKHSA-N 477.571 5.090 30 1 JKEF CCC#CCOc1cc(COCC2CC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2 40975334 XENYHKPTFFTRLB-UHFFFAOYSA-N 480.626 5.899 30 1 JKEF CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C#N)cc2)c1 43307856 NAJMBELVXFAMBT-UHFFFAOYSA-N 470.635 6.211 30 1 JKEF C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCCO)C3=CC[C@]12C)C(C)C 71316610 LDWVZRRXYBSROZ-CBKWYONESA-N 454.739 7.641 30 1 JKEF Cc1ccc(COc2ccc([C@@H]3C4=C(O)CC(C)(C)CC4=NC4=C3C(=O)CC(C)(C)C4)cc2)cc1 82136676 RUABLHCNWZIULD-HHHXNRCGSA-N 469.625 7.388 30 1 JKEF CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)c([C@H](CC)c2ccc3ccccc3c2)c1 85596493 GWLRCPOQOGDHPE-NCJIYNIUSA-N 458.598 7.218 30 1 JKEF biogenic,in-vitro COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)c(F)c1 96176589 QGJOZUBDCXQEFB-QFIPXVFZSA-N 451.519 5.688 30 1 JKEF CCOC1=C2[C@@](C)(CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]23C)[C@H](c2ccoc2)C1=O 96910218 FHCLKMBRHVBNFS-NQFKIUSUSA-N 452.591 5.211 30 1 JKEF CC(C)N(CCN(C(=O)Nc1cccc(F)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1)C(C)C 101136268 DANZSPBLGVMJBV-WOEHHYBBSA-N 476.640 6.160 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 102227302 XDUORYCCTDHSHT-XMJLURMMSA-N 451.950 6.201 30 1 JKEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl 103202389 VMHSCIHVKUZKBM-UHFFFAOYSA-N 478.698 5.870 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)c(OC)c1 104027327 LGQRYQXNZARANJ-LWJGVMBGSA-N 470.319 5.048 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 104027834 CKQDRORPIUWCOU-KOXKPCSVSA-N 464.356 5.171 30 1 JKEF CCN(CC)/C(=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\C3CC3)N(CC)CC)cc1C2=O)C1CC1 169324871 XRNSCNQHKOGHOF-JWTBXLROSA-N 484.644 6.026 30 1 JKEF COC(=O)/C(C)=C\CC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 255220465 IXPDIUMIZWYCMH-TWYULMABSA-N 484.721 6.811 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]([C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)CC[C@]23C)[C@@]1(C)CCC(=O)O 473134375 HQIMCFMUKZYBFK-WLCHFOFESA-N 490.725 5.731 30 1 JKEF FC(F)(F)c1cc(Br)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586911089 VQDLTYYOQPTBKU-IBGZPJMESA-N 473.333 5.994 30 1 JKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587090385 POVLWYOJUMSWLM-OAHLLOKOSA-N 457.708 5.897 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1)(c1ccc(C#Cc3ccccc3)cc1)CC2=O 587466217 JLQUKQUZDMCOBL-YTTGMZPUSA-N 476.547 6.793 30 1 JKEF C=C[C@@H]1C[C@]12c1cc(Br)ccc1-c1ccc(C#Cc3cc(Cl)ccc3OC)cc12 587908943 MVLRLUSHBWAMFO-DWXRJYCRSA-N 461.786 6.983 30 1 JKEF COc1cc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2cc1Cl 587963352 TUAAAKAOFHNBFC-ODNSSPKLSA-N 457.058 7.162 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587965144 OJGFVIJTOZBLCC-HPFXTVDUSA-N 463.622 5.830 30 1 JKEF COc1ccc(/C=C2/SC(=Nc3nc4cc(-c5ccc(Cl)cc5)sc4s3)NC2=O)cc1 653812599 CLOUPUWMQBITON-VCHYOVAHSA-N 484.027 6.578 30 1 JKEF N#Cc1cccc(C[C@]2(c3ccc(Cl)nc3)c3ccsc3CCN2Cc2cccnc2)c1 962995071 FACWAOBBZDUUDX-SANMLTNESA-N 457.002 5.608 30 1 JKEF Cc1sc2c(c1C)CCN[C@]2(C)COc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2 963007280 HVCHCZWIBYLWHI-GDLZYMKVSA-N 481.621 6.097 30 1 JKEF N#Cc1c(-n2cc(-c3ccc(Br)cc3)nn2)c2ccccc2n2c1nc1ccccc12 1857546855 ZJMPPICYBYMTCG-UHFFFAOYSA-N 465.314 5.523 30 1 JKEF COc1ccccc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c5ccccc5)CC[C@]4(C)[C@@]2(O)CC[C@H]1C3 2356704817 JJSPIJNBNKXXTC-LFZVCGGZSA-N 478.629 5.479 30 1 JKEF C=C(C)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]4[C@@H](C(=C)C)CC[C@@]4(C)CC[C@H]32)C1(C)C 2356708294 JWZNYOFRAPBNJY-VWGCWEQGSA-N 452.767 9.193 30 1 JKEF COc1cc2c(cc1OC)[C@H]1[C@@H](COC(=O)c3ccccc3)CS/C(=N/c3ccccc3)N1CC2 17213402 BINHNFLHRHWFOO-HBDXPXFLSA-N 488.609 5.511 30 1 JKEF COc1cc(Nc2c(C#N)cnc3cc(NCCCN(C)C)c(OC)cc23)c(Cl)cc1Cl 29123846 YVRWBKAQVNQTGO-UHFFFAOYSA-N 474.392 5.538 30 1 JKEF N#CCc1c(C(=O)NN2CCCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45392243 WIQGPWFZPISYFW-UHFFFAOYSA-N 468.388 5.433 30 1 JKEF Clc1ccccc1[C@@H]1CCS/C(=N\c2ccc(CCNc3nc4ccccc4s3)cc2)N1 49035149 MVXGKJYVACCVQU-NRFANRHFSA-N 479.074 7.060 30 1 JKEF CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 49111061 KRRNXNGXUHDMAK-HJKSOPQOSA-N 470.694 6.413 30 1 JKEF CCOP(=O)(OCC)N1C/C(=C\c2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1 64528501 VVOUGGUFPNCLHT-YHARCJFQSA-N 471.490 5.237 30 1 JKEF 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458.510 5.513 30 1 JKEF CCCCCCCc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883773 XNOHDDCCSFBWEQ-UHFFFAOYSA-N 492.490 7.884 30 1 JKEF CC(C)Cn1c(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cnc1S 587896852 QPIWTASUXRXCAX-UHFFFAOYSA-N 472.441 5.512 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cc(CCC(=O)O)c(-c3ccc(Cl)cc3)n2)cc1 587906597 NDFLXACFDYRSJK-UHFFFAOYSA-N 491.374 6.272 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)C12CCN(Cc1ccc(C#N)cc1)CC2 961748174 IVRVLWXJIKBFHQ-UHFFFAOYSA-N 472.633 5.201 30 1 JKEF COC(=O)c1ccc(OC(C)C)c([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963190714 NWXSKKMVTJVFHE-LITSAYRRSA-N 454.570 5.647 30 1 JKEF CCc1ccc([C@@]2(CCCCCC(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963191211 GVHZTHRJPUHFAI-SMCANUKXSA-N 466.625 6.651 30 1 JKEF COc1ccc([C@]2(c3ccc(CC#N)s3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963195327 ONVIXIGPTJJGGE-MFMCTBQISA-N 475.617 6.238 30 1 JKEF CC(=O)Oc1ccccc1[C@@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195919 PNKSJVXPBXQUCU-ILBGXUMGSA-N 450.460 5.541 30 1 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490.725 5.752 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255269904 TWKNDDJHVQUEJF-AJZBJTNWSA-N 458.727 5.968 30 1 JKEF C=C(CC[C@@H](C(=O)OC)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 255286527 YZHPFCFTOUHOPS-ANRNORRDSA-N 496.732 6.833 30 1 JKEF CCN1c2ccc(F)cc2N/C(=N/[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(Cl)ccc21 473086025 GKEGWJJRPYLMOW-KRWDZBQOSA-N 458.965 5.819 30 1 JKEF C#CCN(Cc1nc2ccc(C(C)(C)C)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194008 XBZXAKJXEQCMOU-UHFFFAOYSA-N 463.581 6.245 30 1 JKEF COC(=O)c1ccc(-n2c(C)cc([C@@]3(CC#N)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1 587511159 DXPYOXKHKAXAIX-GDLZYMKVSA-N 468.553 5.534 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573496 YTUOKRJLIYHBRF-BOBPPRSMSA-N 475.544 6.341 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(OC(F)F)c1 587892190 MKLPKKKRPYXCNU-UHFFFAOYSA-N 463.105 5.068 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1C(=O)c1c(N)sc2c1CCC2 587913666 BHYATFRJNSSPQB-UHFFFAOYSA-N 475.919 6.131 30 1 JKEF CCCCCCCCOc1cc2nc([C@H](CC)O[C@H]3CCC[C@@H](C)C3)[nH]c2cc1Br 587950346 KEIWMYKLXMXEGX-MSYCTHLASA-N 479.503 8.111 30 1 JKEF O=C([C@H]1Cc2ccccc2[C@](c2ccc(F)cc2)(c2ccc(C#Cc3ccccc3)cc2)N1)C(F)(F)F 962767736 QLIBKNMQHXRAGG-PQHLKRTFSA-N 499.507 6.163 30 1 JKEF CCCCCCCCCC(=O)N1CCN(Cn2nc(-c3ccc(OC)cc3)oc2=S)CC1 1857589751 MLFWQEHNRNBPLS-UHFFFAOYSA-N 460.644 5.124 30 1 JKEF CCCCCCCCC(=O)c1c(O)cc(O)c2c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c1ccc(O)cc1CC(=O)OC 2356677215 KXTOXZSIGCDGHF-FZWQGKLBSA-N 486.649 5.860 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356689260 CLQYBFXSSUULDU-UBHIRIJRSA-N 454.739 8.531 30 1 JKEF COc1ccc([C@@H](O/N=C(\C)C(=O)O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 13557790 MNILOKVTRKSCCG-AYRFUNSJSA-N 456.498 5.389 30 1 JKEF COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ncc[nH]4)c(OC)cc23)c1 28133901 GNYLVFRRAKZVQK-ONEGZZNKSA-N 466.328 6.068 30 1 JKEF CCc1cccc(CC)c1NC(=O)n1cc2c(c1)/C(=N\C(=O)c1ccc(N3CCN(C)CC3)cc1)N=N2 33295980 WUWKQGPEIAHGLN-URGPHPNLSA-N 497.603 5.129 30 1 JKEF in-vitro CCOc1ccc(Br)cc1-c1cc(Nc2ccc(/C(C)=N\OC)cc2)nc(N)n1 36159052 GKMIZOFFWGWSNY-WKIKZPBSSA-N 456.344 5.001 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl 40429626 SLTDBCRLPSTKBX-MWTRTKDXSA-N 456.369 5.918 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(N=C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 45246075 ZASTUVDSCXZBSR-KAAKTMSKSA-N 453.711 7.093 30 1 JKEF CCOC(=O)[C@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 53279152 GQCIGLRUTYVQRP-SXOMAYOGSA-N 477.560 5.463 30 1 JKEF C=CCn1c(=O)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2ccc(Cl)cc21 84671474 FCLMAXUKXPVOSP-RUZDIDTESA-N 459.977 6.063 30 1 JKEF O=C(c1ccccc1)[C@@H](c1ccccc1)[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1 96910429 OIXAIIGVOCPJPH-GDLZYMKVSA-N 470.552 6.104 30 1 JKEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)cc1 100455487 WNTSGHAIDFSTAG-PGFYKJRFSA-N 494.591 5.964 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(OC)c(OC)c1 101923253 USDDFEDOOFRVJN-QGVFCTRASA-N 467.949 5.732 30 1 JKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccccc1C(=O)/C=C/c1cccc(OC)c1 103222205 BMHZZWBOMWMOER-OSTGZTDHSA-N 458.510 5.331 30 1 JKEF Cc1ccc(C(F)(F)F)cc1C(=O)NCC1(c2ccc(C(F)(F)F)nc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endogenous,in-man COc1ccc(C#Cc2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)cc1OC 299828877 XPNBGRZAAGIIBC-UHFFFAOYSA-N 468.018 6.220 30 1 JKEF N#Cc1cc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c2cc1C(F)(F)F 587080505 DUODVOOMTBXUEG-UHFFFAOYSA-N 464.834 6.695 30 1 JKEF CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3cc4c5c(cccc5n3)CC4)CC[C@@H]2[C@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]12 587215006 YAWZMVGCWWEBDF-NEELHNNVSA-N 483.652 6.491 30 1 JKEF C=CCOc1c(CC=C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587797704 NANKGTNHWODCJY-NPMXOYFQSA-N 460.387 5.904 30 1 JKEF Nc1cccc(-c2nc(-c3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc3)no2)c1 587883399 JQEGILXWXPKIGE-UHFFFAOYSA-N 477.351 5.003 30 1 JKEF CCCCCCCOc1ccc([C@@]2(c3cnc4ccccc4c3)NCCc3cc(C)c(F)cc32)cc1 962090136 JEJXEUFPZCDMNX-YTTGMZPUSA-N 482.643 7.469 30 1 JKEF COc1ccc(Cl)cc1NC(=O)C[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963203022 JHXFUULDGLARAD-IGKIAQTJSA-N 459.977 5.716 30 1 JKEF CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C2CCCCC2)c1O 1772603507 OVCKPGXAQBUINZ-MRXNPFEDSA-N 486.605 5.712 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1ccc(F)cc1)=C1C(=O)O[C@H](CO)C1=O 1857624415 YFJHTLXIJGZIKC-RUZDIDTESA-N 475.645 6.138 30 1 JKEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12 1857763358 ITBYKCNYFABTPS-JOCHJYFZSA-N 464.558 5.778 30 1 JKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3cc(F)ccc3F)c(-c3ccc(F)c(F)c3)n2)cc1 1857767471 VAXHWIHXKIPNRD-IPBVOBEMSA-N 454.383 5.240 30 1 JKEF CCCCCCCC[C@H](CC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N)C1CCCCC1 2356292272 GCDDUIGLMHYXHP-ISKFKSNPSA-N 472.698 5.224 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=C[C@]3(OC)C(=C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]23C)[C@@]1(C)CCC(=O)O 2356336949 OMLMBVXIKUMQQI-JBFUCCEISA-N 498.704 7.205 30 1 JKEF C=C(C)[C@@H]1CC=C2C[C@]3(C[C@@H]2[C@]1(C)CCC(=O)O)C(=C)CC[C@]3(C)[C@@H](C)CC(=O)C[C@@H](C)C(=O)O 2356496135 QDMMUVWIKPTNHN-BIHAZXNISA-N 484.677 6.839 30 1 JKEF C=C(C)[C@H](CC=C(C)C)CCc1c(O)cc(OCC)c2c1O[C@H](c1ccc(O)cc1OCC)CC2=O 2356535631 FOJJPMSLKZUINB-HRFSGMKKSA-N 494.628 7.083 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C=O)[C@H]2C1 2356542546 VLALQAQKXXCOSP-DBHKJUTBSA-N 484.721 6.501 30 1 JKEF C=C1CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 2356551993 ZACYARXXVLYUTK-HWEMZNFZSA-N 456.667 5.734 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C)[C@@H]3[C@@H]12 2356565820 MPHDAXXJNDNMGF-MRYHCMCTSA-N 454.695 6.540 30 1 JKEF C=C1[C@@H](C)[C@H]2[C@H]3CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@]2(C)C[C@H]1O 2356603090 XSIUZEYTOYRGHK-COKQFRHYSA-N 456.755 7.386 30 1 JKEF CC1(C)C=C[C@H]2C(=C3C(=O)c4ccccc4C4=C3C(=O)CC(C)(C)O4)C(=O)c3ccccc3[C@H]2O1 2356667622 YBAJJHLESJRHSB-CCLHPLFOSA-N 466.533 5.577 30 1 JKEF CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C(C=CC(C)(C)O)=C2O)C1(C)C 2356679262 MSVZJGVMPBGWLG-SCEOJTAYSA-N 484.677 6.234 30 1 JKEF C=C1C[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@H]12 2356700311 HNJHULRGYVGURR-CMKJLXPTSA-N 454.695 7.176 30 1 JKEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 19727473 WHUZVCMYSQZNPC-NKZODRPWSA-N 479.495 5.500 30 1 JKEF Cn1cncc1[C@H](OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1 28338839 BOUONYWLQUVBCX-RUZDIDTESA-N 473.458 5.550 30 1 JKEF CC/C(=N\Oc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977199 GRKRFYCMRXJWKO-AFUMVMLFSA-N 474.810 5.813 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)NO)CC[C@]3(C)CC[C@]21C 38348372 VVDYUUICXHIODD-YKLVYJNSSA-N 485.709 5.833 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCOC(=O)c1c(OC)cc(OC)cc1OC 44323438 XYTFIMKLWHRRSU-SEYXRHQNSA-N 462.671 7.907 30 1 JKEF Cc1[nH]c2ccccc2c1C1CCN(CCCCNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1 45201470 NRPQPPUJTOJKAK-UHFFFAOYSA-N 490.651 6.405 30 1 JKEF Cc1cc(C)cc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)c1 64516643 WZSRWJBUQNPGMO-OEAKJJBVSA-N 459.394 6.449 30 1 JKEF COc1ccc(/C=C\C(O)=N\C2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1 64585925 APVCKZHNYULVKZ-GDNBJRDFSA-N 471.645 6.585 30 1 JKEF N#C[C@@H](c1ccc(C(F)(F)F)cc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73223680 FWAFGQBJNDNRAJ-FQEVSTJZSA-N 453.851 5.772 30 1 JKEF CCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)CC(CO)=C(C)C1 85645789 OTCMZAZJVCILSR-UHFFFAOYSA-N 488.885 11.788 30 1 JKEF COc1ccc([C@@H]2[C@@H]3CCC[C@H](C3=NOCc3ccccc3)[C@H](c3ccc(OC)cc3)N2C)cc1 102026592 CDDLDCBIWHFTJE-OQGMSKNBSA-N 470.613 6.421 30 1 JKEF CCCCCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 102216012 YZMGNFLNFSHNKO-XRENSQKDSA-N 455.683 7.003 30 1 JKEF C[N+]1(CCOCc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 102974150 SLBVQHAXBVZJFE-ZQMPMARWSA-N 465.661 6.491 30 1 JKEF CCOS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1 103239640 BGEWWNCTSMDCJL-WUKNDPDISA-N 468.575 5.450 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccsc1 103542959 AEKUBSBGECGDSY-XMJLURMMSA-N 483.655 6.255 30 1 JKEF 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5.017 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1)c1ccc(CN2CCC2)cc1 963191748 HQYMOUBHGJQUCA-CZNDPXEESA-N 469.632 6.307 30 1 JKEF COc1ccc(/C=C2\CN(C(=S)NCCc3ccccc3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1 1857585967 CKCNTOOGMHMLEI-XUWUHCBVSA-N 498.648 5.173 30 1 JKEF COc1cc(C)c2c(c1)C=C[C@](C)(CC(=O)C=C(C)CCC[C@H](C)[C@@H](O)C(=O)C=C(C)C)O2 2356491902 RZQBKMMXGXKNQY-TUDQOENJSA-N 454.607 5.776 30 1 JKEF C=C[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(=O)CC(C)C)CC[C@@]34C)[C@H]12 2356556569 GKDVGQAJPALZFS-XVKLBQSZSA-N 496.820 9.232 30 1 JKEF CC(C)[C@@H]1CN(C2=CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O)C1=O 2356639231 IVYPSBIZZDNZBC-AKOUMOOLSA-N 454.699 5.383 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356646214 UIMQXVMTMZJGCO-QOFGYMARSA-N 458.727 5.968 30 1 JKEF 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Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2Oc2cc(C)nc(Nc3ccc(C#N)cc3)n2)c1 96924184 ZGGBGEHLYFZESU-UHFFFAOYSA-N 468.944 6.694 30 1 JKEF C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)OCCCC(O)(CC)CC)C[C@H](O)C[C@H]1O 100033209 KLZOTDOJMRMLDX-UWVZFVHNSA-N 460.699 5.864 30 1 JKEF in-vivo CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cc(OC)ccc1OC 103867071 DHFVHWJUGDGILH-RDSBSWPGSA-N 467.949 5.732 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@@H](C)CCCCCC 136836674 RGEACQPFWDXJAF-PXLJZGITSA-N 492.961 13.611 30 1 JKEF N#Cc1ccc(C2CCN(C(=O)c3ccc(C4CCC4)c(NC(=O)O[C@H]4CCOC4)c3)CC2)cc1 149360276 LKTMQEJOHUEJJN-DEOSSOPVSA-N 473.573 5.183 30 1 JKEF C=C1CC[C@@H]2OC(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(O)[C@@H](C)CC[C@@H]2OC(C)(C)C(=O)CC[C@]21C 166193884 IFCHJVPYNAHAND-XXDHPLDNSA-N 488.709 5.960 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)/C=C\C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 169294297 LVLLALCJVJNGQQ-ZWIMXTJISA-N 454.695 6.427 30 1 JKEF 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C[C@@H]1C(O)=CC(=O)[C@H]2[C@@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@@]5(C)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]12C 2356834263 KMQSMNUWKYTCFU-JWZFBGIASA-N 456.711 7.090 30 1 JKEF COc1cc(F)cc(-c2ccc3c(c2)c(C#Cc2ccsc2)c(-c2cc(OC)cc(OC)c2)n3C)c1 61949525 MACVXRADKMPDBV-UHFFFAOYSA-N 497.591 7.139 30 3 JKEF CC(=O)[C@]12O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC[C@@]1(O)C(=O)C(C)=C2C 14413034 XJXVHMRPDRDXEA-IQYBJFGMSA-N 462.715 6.973 30 1 JKEF COc1ccc(OC)c(CCN/C(=N/c2ccc(Br)cn2)SCc2ccccc2)c1 27996072 WWDAINQNLMSFKS-UHFFFAOYSA-N 486.435 5.615 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 28863321 MPDGHEJMBKOTSU-HUYYSJDFSA-N 470.694 6.413 30 1 JKEF biogenic,in-vitro CC[C@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 29063337 RXDBBAFPINERDS-PKXZYVEHSA-N 458.683 5.354 30 1 JKEF CCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(OC)c2c1=O 36222842 CWVNWFFEGYHQMS-UHFFFAOYSA-N 456.535 5.800 30 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CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(C#N)cc1 82158606 YQQYPJMOVQGTPA-UHFFFAOYSA-N 493.586 5.780 30 1 JKEF CC1=CC(/C=C/C(=O)c2ccc(C)cc2)=C/C(=C\NCCNc2ccnc3cc(Cl)ccc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c1ccc(O)cc1CC(=O)OC 238757662 KXTOXZSIGCDGHF-QMBVUWEBSA-N 486.649 5.860 30 1 JKEF C=C(CC/C=C(\C)C(=O)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 255261227 QNJHRCQOBKVGIP-VUQDQUSUSA-N 454.695 7.608 30 1 JKEF 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587480510 LBKOARVTQNSYLD-DHQLKEAISA-N 476.613 5.760 30 1 JKEF CCCCCCCCCCC[C@@H]1C(=O)C(OC)=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587524306 LXXZGBOOYIZLHN-AYWVHJORSA-N 480.645 6.489 30 1 JKEF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1cc(F)ccc1F 587626501 VSXLBJREFQXBSD-UHFFFAOYSA-N 451.269 5.501 30 1 JKEF C=CCCOc1cc(Br)ccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587675885 BDMZNARVYFPBBC-YUNKPMOVSA-N 469.192 5.929 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)N1 587741394 HBDYVBHGQGFGOZ-ODCWNRFASA-N 478.365 5.510 30 1 JKEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl 587860845 GKNUZODWWCQETR-UHFFFAOYSA-N 491.165 7.171 30 1 JKEF COc1ccc(Cl)cc1C#Cc1nc(Br)n(Cc2ccccc2)c1Br 587911821 SJNLDBGZDLXWQS-UHFFFAOYSA-N 480.587 5.518 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Oc3ccccc3)cc2[nH]1 587964779 HXXQDYMABOCJCX-IOBQUHISSA-N 484.684 8.292 30 1 JKEF COc1cc2c(cc1OC)[C@]1(/C(=C3/CC(=O)c4ccccc43)C(=O)c3ccccc31)N(C)[C@@H](C)C2 962627044 KNHQVDWRMHLPCZ-GNQVUDCZSA-N 465.549 5.060 30 1 JKEF CN1C(=O)C[C@H]2CN[C@](CCc3cc(F)cc(Cl)c3)(c3ccc(C#N)cc3)c3cccc1c32 963028817 MCDOAZXXDAXRJP-UZTOHYMASA-N 459.952 5.280 30 1 JKEF CCCCCCC[C@H](C[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)SC 963149289 UFMHDHFDEQNVTB-NXHRZFHOSA-N 456.674 5.913 30 1 JKEF CC1=C[C@@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2cc(F)ccc2N1CC(=O)O 963198529 WCLQHSBOSFIDEX-XTEPFMGCSA-N 453.517 5.001 30 1 JKEF CN1CCN(C(=S)SCCCOc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 1857611384 VDINHNRBJOXMSW-LFYBBSHMSA-N 475.079 5.271 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356315973 RSFAXLAMXHASJX-ZYAGZBRISA-N 456.755 7.387 30 1 JKEF C=C1C[C@]2(CC[C@H]([C@@H]3CC[C@@H]4CCCC[C@]4(O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@H]2[C@@H]1CC2(C)C 2356352354 RRQBGIZTCDDYPJ-OAPWYYJHSA-N 452.723 7.444 30 1 JKEF COC(=O)C(C)=C1C(=O)C[C@H](C)[C@@H]2[C@@H]1C[C@]1(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 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456.623 5.266 30 1 JKEF C=C[C@](C)(CCC=C(C)CCC=C(C)[C@@H](O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 2356508743 OXEKXGDCBFXSKR-RFYMFKDESA-N 486.649 5.572 30 1 JKEF C=C(C)[C@H]1C[C@H](C(=O)OC)C(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H](C(=C)C)CC[C@]43C)[C@]21C 2356614670 DLUHNQYRSRXMIN-CWCYJLLCSA-N 454.739 8.229 30 1 JKEF C=C(C)[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C 2356639330 MQEVOJYBDHEOHN-GWLPNWJASA-N 456.755 7.552 30 1 JKEF C=C(C)CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)C=C(O)[C@]3(CC=C(C)CO)CCC(=C)C 2356671680 HSPMLTXLCDAYRF-PMERELPUSA-N 476.613 6.629 30 1 JKEF CCO[C@@H]1C[C@H]([C@@H]2CC=C3[C@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(C)=O)[C@@]32C)CO1 2356804592 ZGOHEGMGXBWLLE-NGPVNJPISA-N 484.677 5.877 30 1 JKEF C=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]24C)[C@@H]3C1 38154290 CVXSABLWMZKUDU-HLUYESDESA-N 454.651 5.426 30 3 JKEF 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CC(C)(C)OC(=O)n1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2ccccc21 587890291 ZFRIJPRBDZCOOH-UHFFFAOYSA-N 457.357 5.442 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(F)F)nc2ccccc2c1Cl 587891845 GVOGCIPLBRGNSI-UHFFFAOYSA-N 453.703 5.843 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccc(C(=O)O)cc2F)cc1 587894240 VYNDPDLIHUERRA-UHFFFAOYSA-N 472.299 5.333 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(OC(F)(F)F)cc2[nH]1 587961904 VKHBZIRDMRSPGS-KTKRTIGZSA-N 494.686 10.212 30 1 JKEF Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(Cl)cc1Cl)CCN(Cc1ccccc1)C3 653767659 XCQAGUHDSISBIK-KKMKTNMSSA-N 483.424 5.514 30 1 JKEF Cc1c(F)ccc2c1[C@](C)([C@@]1(C)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)NCC2 962298397 LPFNZOVHCJYTRK-RISBHZMUSA-N 477.708 7.279 30 1 JKEF N#Cc1ccccc1[C@]1(Cc2ccccc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962628613 BBLNGZQHKHLZME-PPTMTGTBSA-N 455.605 5.791 30 1 JKEF CCCCCCCCC[C@]1(CC2OCCO2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188973 BNMZUSNCHSDPLG-DGPALRBDSA-N 460.662 6.909 30 1 JKEF CCCCCCCC(=O)Nc1ccccc1[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193913 SCNGCKPDPPVLIM-XLJNKUFUSA-N 479.668 7.372 30 1 JKEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(NCC2CC2)CC1(F)F 1772603227 IPZMZXHLZSFVDT-JEPFRUJXSA-N 477.555 5.225 30 1 JKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@H](O)c2ccc(O)cc2)C[C@H]1O 1772618767 YBYKLULOUNBMJL-RMWOZCBBSA-N 480.689 6.373 30 1 JKEF N#Cc1cc(C(F)(F)F)ccc1O[C@H]1CC[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)CC1 1772639430 FSBJIDVGOASFID-SAABIXHNSA-N 471.401 6.108 30 1 JKEF CCCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)NC)n3)s2)cc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c1ccccc1 2356463625 GZKHYVJXWLTZOY-IKANKNMYSA-N 464.602 5.390 30 1 JKEF C=C1[C@H]2C[C@H](OC(=O)CC)C(C)=CC[C@H](OC(C)=O)[C@H](C)[C@@H]3CC[C@@](C)([C@H](OC(=O)CC)C2)[C@@H]13 2356531674 IBPUPWQGPPRSFT-LEIPCUQYSA-N 474.638 5.547 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](C(=O)OC)C(C)(C)[C@@H]3CC[C@]21C 2356548923 JXXFBLSQWGILMO-GEJUNTMYSA-N 468.766 8.453 30 1 JKEF CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C[C@H](O)C[C@H](C)CCC[C@@H](C)CCCC(C)C 2356635345 XLRBVFNZEPOSHF-PPJWLVRDSA-N 466.706 8.128 30 1 JKEF CC(C)(O)C=CC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)C4=CC(=O)[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]12 2356672728 VQIWXHHPWAHGHX-QGCRMUDGSA-N 484.677 5.000 30 1 JKEF CCCCCCCOc1ccc(C=C[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC 2356744728 CSVZSMFHQJLUNU-GDLZYMKVSA-N 462.634 5.990 30 1 JKEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(N2C=C3N=CC=C3[C@H]2c2cccc(O)c2)c1 2356821598 GCVSXZXOOYFHRT-MUUNZHRXSA-N 486.568 5.642 30 1 JKEF C=C(C)[C@H](O)Cc1c(O)ccc2c1O[C@@H](c1cc3c(c(CC=C(C)C)c1)OC(C)(C)C=C3)CC2=O 2356865856 WMRSYGMIFIWFFI-XNMGPUDCSA-N 474.597 6.271 30 1 JKEF COc1cc(C)c(O)c2c1O[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)CC2 13415065 HZICLRZPGNYCRL-OZNIXHKMSA-N 456.623 5.810 30 1 JKEF biogenic C=CCNc1nc(NCC=C)nc(NC2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 13650776 HTYJVAILDXVFOS-UHFFFAOYSA-N 491.590 5.012 30 1 JKEF N#Cc1cccc([C@@]23CC[C@H](N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)[C@@H]2C3)c1 28572705 ZZNTUEIYDXJFLU-GNKBHMEESA-N 483.443 5.915 30 1 JKEF COCCN1C(=O)c2ccccc2[C@@H](/C(O)=N/c2ccc3c(c2)OCO3)[C@@H]1c1cn(C)c2ccccc12 34858341 JHGZGOFCBSOPNS-SXOMAYOGSA-N 497.551 5.122 30 1 JKEF Oc1cccc(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O 42764611 YSINYTWRJZQLMC-UHFFFAOYSA-N 498.279 6.940 30 1 JKEF CCCCCCCCCCCC[P@@](=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl 44387681 UYTVZWJJIVBXBW-HHHXNRCGSA-N 458.794 8.571 30 1 JKEF CN1C2=C([C@H](c3ccc(C#N)cc3)n3ncnc31)[C@@H](c1ccc(Br)cc1)Oc1ccccc12 45256514 LRJDBZGHSHPPKN-UKILVPOCSA-N 496.368 5.496 30 1 JKEF C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(Cl)c1Cl 45288751 PMKSZDLEVDAOOC-UHFFFAOYSA-N 471.262 6.790 30 1 JKEF C[C@H]1[C@@H](Nc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)C[C@H]2C[C@@H]1C2(C)C 82151281 HIEURDRBBDSGHZ-IOGOZDDNSA-N 474.584 5.035 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@@]3(C)[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)O 85853386 GVBMRRFNKPJHKN-CTGFIIGQSA-N 470.694 7.638 30 1 JKEF in-man COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 95574182 YCCMXTKMPWETBU-BDANYOJNSA-N 483.737 6.467 30 1 JKEF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(N=[N+]=[N-])cc3)cc2)[n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c3ccccc3C(=O)[C@@H]2C1 101182128 RESNFVRWXUUKDH-ZQUUVKDPSA-N 488.668 7.140 30 1 JKEF C=C(C)C[C@]1(c2ccccc2)CCN(C2(c3ccc(-c4ccn(C)c(=O)c4)cc3)CC2)C(=O)O1 114983650 VXHDBTMNWMBGQO-LJAQVGFWSA-N 454.570 5.745 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 118937400 QGJZLNKBHJESQX-IQLGPOFESA-N 456.711 7.090 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1CC[C@@](C)(O)[C@H]1CC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O 153712900 HQQVCLPKNAOYCV-HKLKAILGSA-N 484.677 6.861 30 1 JKEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@](C)(C(=O)O)c1ccccc1 169704790 BLCNXQSQEUZBIC-NDEPHWFRSA-N 478.508 5.048 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255281156 XNZIMRUZBOZIBC-LADWRKOISA-N 470.738 7.178 30 1 JKEF COc1ccc2nc3c(c(NCCCNC4=C(Cl)C(=O)c5ccccc5C4=O)c2c1)CCCC3 299831149 IWUDCTOFAHCCJE-UHFFFAOYSA-N 475.976 5.043 30 1 JKEF CCCCCCCCCCCCCCCCN1C=C/C(=C/C=C2\C=Nc3ccccc32)c2ccccc21 367722005 FKPAEMCWYCZEOS-LQAAPGBJSA-N 494.767 10.685 30 1 JKEF Cn1nc(C(F)(F)F)cc1-c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587118023 MXDZRTKZAPECOM-UHFFFAOYSA-N 471.336 5.392 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3cc([N+](=O)[O-])c(C)o3)nc2cc1Br 587269639 XMLSYHVOUOFQAU-UHFFFAOYSA-N 450.333 6.541 30 1 JKEF N#CC[C@]1(c2ccc(OC(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333483 WCNWFXFQZQFDHP-JTHBVZDNSA-N 457.379 5.598 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(=O)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587520753 AOEDLULMAQVPPM-MUAVYFROSA-N 466.618 5.918 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(F)(F)F)cc2N)(C(F)(F)F)N1 587712112 NYFWLOFTXKCCSC-BCTVWOGZSA-N 471.214 5.529 30 1 JKEF CCc1c(C#N)c(S)nc2c1[C@]1(CC(C)(C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587847840 YTDWKQXQEYVUAY-DAOPMYJZSA-N 474.443 5.456 30 1 JKEF COc1ccc(Cl)cc1C#Cc1c2ccccc2c(-c2cccc3ccccc23)c2ccccc12 587910336 WCLOMARGTCFPMX-UHFFFAOYSA-N 468.983 8.875 30 1 JKEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CCC[C@@H](C)C(=O)C[C@@H](O)C(C)(C)O 653887159 WHRGIRSWCNEBGO-UGXSJOJOSA-N 474.638 5.001 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12C(=O)C(Cl)=C(Cl)c1ccccc12 961778345 CJGRRMXAJMSLEW-AREMUKBSSA-N 485.411 5.810 30 1 JKEF CCSc1sc([C@@]2(c3ccccc3)c3ccsc3CCN2Cc2ccco2)c(N)c1C#N 962700043 BOKZARMSRQNSLO-RUZDIDTESA-N 477.680 6.319 30 1 JKEF C=CCc1cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc(OCC)c1OCCC 963198984 BPFWLZZYCCTHES-PQHLKRTFSA-N 466.625 6.815 30 1 JKEF O=C(/C=C/c1ccccc1I)c1ccn2cc(-c3ccccc3)ncc12 1857573648 UIWPNFPXTAOBHW-ZHACJKMWSA-N 450.279 5.502 30 1 JKEF COc1ccc(C(=O)/C=C/c2c(OCc3cn(Cc4ccccc4)nn3)ccc3ccccc23)cc1 1857744731 MAFUSDLSQMGPEA-WUKNDPDISA-N 475.548 5.963 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c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c4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CCC1 2356448112 PAFRQNXHHHYHMF-BEQSVHQQSA-N 482.668 6.471 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@H](O)CC[C@H](O)[C@H](O)CCCCCC 2356516268 RDSTXMQHTKEKLS-NHKHRBQYSA-N 456.796 8.471 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 2356549020 OSACBIMFKXGCAD-AADJMPERSA-N 482.705 6.745 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC[C@H]([C@H](C)CC[C@@]5(C(C)C)O[C@@H]5C)[C@]4(C)CC[C@@H]32)C1 2356573375 LJKQQTBKGZVWLN-SYXOSAERSA-N 470.738 7.727 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(C)CC[C@H]([C@H](C)CCC=C(C)CO)[C@]4(C)CC[C@]34C[C@@]4(CCC(=O)OC)[C@@H]12 2356607544 LSBCUXSKJRJJJU-DZVZDGLRSA-N 498.704 6.005 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(C(=O)O)CO[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356774130 REWPDUJUVQUVRA-AZYGHJPISA-N 486.693 6.163 30 1 JKEF N#CC(CCCN1CCC(O)(c2ccc(Cl)c(Cl)c2)CC1)(c1ccccc1)c1ccccc1 13674265 AEOKEWSIBHLUFL-UHFFFAOYSA-N 479.451 6.567 30 1 JKEF Cc1nnc2n1-c1sc(C#Cc3ccc4c(c3)CCC4)cc1C(c1ccccc1Cl)=NC2 13821422 MAKFGBINBUGVMD-UHFFFAOYSA-N 454.986 5.530 30 1 JKEF CC(C)(C)n1c(SC2=C(O)O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)nc2ccccc21 26165045 LEPJBJNCIDIJQE-PMERELPUSA-N 498.648 7.128 30 1 JKEF CC1=C(CCC2=C(C)C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)CCC(=O)C(C)(C)O[C@H]2CC1 35086296 VKIJOVXDKUKSCD-KEPSJGTLSA-N 482.661 6.517 30 1 JKEF biogenic C=CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cc(C(F)(F)F)cc(Cl)c1F 43012601 CXVWXTIPSYRGPV-KRWDZBQOSA-N 471.878 5.831 30 1 JKEF CCCCCCCCCCCCNC(=O)CC[C@@H](C)OC(=O)OCCCCCCCCCCCC 43523833 UXJBTIFMCHXNGV-MUUNZHRXSA-N 497.805 9.266 30 1 JKEF COc1cccc(NC(=O)O/N=C(\C2CCCCC2)[C@@H](Cc2cccs2)C2CCCCC2)c1 62224342 DEQQPMOLBTYQDJ-XLPMDEKGSA-N 468.663 7.681 30 1 JKEF O=C(/C(=C\c1ccc(Br)cc1)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1 64503453 CRIMWWGLLWBGPD-FYJGNVAPSA-N 478.238 7.913 30 1 JKEF C=CCNC(=O)N1CCc2nc(-c3ccc(OC)cc3C)c3c(c2C1)CO[C@H](c1ccccc1)C3 66136408 ZNVPBBVFXMAGOF-MHZLTWQESA-N 469.585 5.133 30 1 JKEF CC(=O)OCC[C@@]1(C)[C@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)CC[C@@H]1[C@H](C)/C=C\[C@H](C)C(C)C 81179582 FROIKMSNOWQOFC-USWOKPLNSA-N 488.709 5.494 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(SC)cc1 82230792 RKDBHVNFKPFWFE-SXCWCXJFSA-N 489.659 5.158 30 1 JKEF CCCCCCCCCCCCC/C(C)=C/COC(=O)CCCC[C@H](C)C[C@H](C)CCC(C)C 86051525 QQAKLYHMDALJCZ-UJTVTXBMSA-N 478.846 10.836 30 1 JKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4nccs4)cc3)[C@H]2c2ccccc2OC)cc1 96176389 QUALXDIRVWDQHY-DEOSSOPVSA-N 498.560 5.610 30 1 JKEF O=C(OC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccc(F)cc1 101965282 HNJGFVRMNKDWGA-IZAXUBKRSA-N 488.942 6.943 30 1 JKEF Cc1ccc2nc(Cl)c(-c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N)cc2c1 103277039 RYNNHMYGVXZXNH-UHFFFAOYSA-N 462.365 6.389 30 1 JKEF CCOC(=O)[C@H]1C(c2ccccc2)=NC(C)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 169715074 XLPRNUOGNSSJLS-XTEPFMGCSA-N 477.560 5.354 30 1 JKEF N#C[C@H](F)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329233 KXUHVICLVNINLB-QZNHQXDQSA-N 459.370 5.666 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(OC)=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587440210 BFAICVSXKNTNRW-GTNJKRJXSA-N 468.590 5.401 30 1 JKEF COC(=O)C(=O)c1c(-c2cccc(OC(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626744 ZPJZEBWTLPDIBG-UHFFFAOYSA-N 481.295 5.830 30 1 JKEF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)C(F)(F)F)c2c1 587642471 SIRYSWKPSKUVCA-SSDOTTSWSA-N 487.284 7.351 30 1 JKEF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc(C#N)cc1 587742687 SVUHNJDNXXYNFF-MQNRADLISA-N 481.365 5.671 30 1 JKEF C=CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OCCC 587798775 ZGDBMEICICYQJH-IQMFZBJNSA-N 462.403 6.128 30 1 JKEF C[C@@H](Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-])c1ccccc1 587887472 OLFPNGMWOYKOAF-MRXNPFEDSA-N 483.355 5.180 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1 587891467 GGLFIAGODDPPQU-UHFFFAOYSA-N 491.340 6.335 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cncc(Br)c2[nH]1 587956883 FHAVCFHQGYJPGK-KTKRTIGZSA-N 490.574 9.471 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587960185 OTXBZUSFVSJISS-FGCCJYTBSA-N 468.730 9.037 30 1 JKEF Cc1ccc(C(=O)/C=C/c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1 587966935 ZKLSYEXYNOVGTF-VAWYXSNFSA-N 485.487 5.587 30 1 JKEF CCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C 653717183 WBAREJWYPAHVKF-OAHLLOKOSA-N 456.579 5.841 30 1 JKEF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccc(OC(F)(F)F)cc2Cl)N1 962695541 INKBAPCTYMWOKM-CABCVRRESA-N 457.729 5.085 30 1 JKEF Cc1ccc(CC[C@]2(c3cccc(C#N)c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c(C)c1 962728206 CVHTUDVQZMFYNP-AHKZPQOWSA-N 462.515 5.697 30 1 JKEF Cc1ccc(CC[C@]2(c3cccc(C#N)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(C)c1 962728209 CVHTUDVQZMFYNP-XNMGPUDCSA-N 462.515 5.697 30 1 JKEF CCCCCCCCOC(=O)C[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962950017 DSBPPTKPRYFKEL-HSZRJFAPSA-N 455.561 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C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4C[C@@H](OC(=O)C=Cc4ccccc4)[C@@]3(C2)[C@@H]1O 2356641084 CVSUJRUFHAZNHK-XLFDQNEPSA-N 464.602 5.246 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]56CC[C@@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@H]2C1 2356644143 UPHDODQKLUJLMT-QJNLWQCCSA-N 484.677 5.751 30 1 JKEF CC(C(=O)[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2CCC[C@H](C)[C@@]21C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@H]2C 2356688296 UVWVSOFBRYDOJR-RJRNBXQCSA-N 480.645 5.622 30 1 JKEF C=C1C=C2[C@@]34CC=C[C@@H]5C[C@H](C[C@H](CO)CC6=CCN=C6)C[C@@]25CC[C@@H]3CC=C[C@]42[C@@H]1C2(C)C 2356835046 KNQAXEXGHSZWEB-XFNDKKIESA-N 455.686 6.853 30 1 JKEF CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)c2cc3c(O)c(C)cc(O)c3c(O)c2C1=O 13375742 QBYAOPKDWHZEOF-UHFFFAOYSA-N 476.613 7.580 30 1 JKEF biogenic Cn1cncc1[C@H](OCc1ccc(C#N)cc1/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1 13554091 WUBHEKLVWNZHSF-AIFAPLHUSA-N 475.508 5.548 30 1 JKEF N[C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12 14962612 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451.979 5.569 30 1 JKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O 59207494 JCAIWDXKLCEQEO-TZMNIUIHSA-N 450.449 5.738 30 1 JKEF in-vitro CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc(C)o2)nc1-c1ccc(C#N)cc1 82160131 KZHKIUXDCZZLEZ-UHFFFAOYSA-N 451.530 5.191 30 1 JKEF C[C@@H](N/C(=N/C#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1 84733592 VBHALDQMDDKWAO-HXUWFJFHSA-N 482.031 5.919 30 1 JKEF O=C(c1ccccc1-c1ccccc1)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O 96273645 SIXABWNYRGQGFY-NRFANRHFSA-N 480.284 5.801 30 1 JKEF Cc1noc(/C=C/c2ccccc2)c1N1CC2=C(C(=O)c3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 96906978 DXVVQCRTKVYVEI-RPUYUSIOSA-N 499.526 5.197 30 1 JKEF COc1ccc([C@H]2CC(=NOC(=O)c3cccc(Cl)c3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931393 LZFYLPALSLYTSY-CLJLJLNGSA-N 478.976 6.078 30 1 JKEF O=S(=O)(/N=C(\O)Nc1ccccc1)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1 96935012 CBKRWLFLNYSBGD-UHFFFAOYSA-N 486.475 5.712 30 1 JKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)CCC)c2)=C(O)O1 100887991 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c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3cccc(F)c3[nH]2)o1 299858522 DQXCRLJTGIDAES-IBGZPJMESA-N 492.532 5.516 30 1 JKEF CCCCCCCC(=O)NCCCc1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587228605 UCBOWUGFTZGLNV-UHFFFAOYSA-N 475.593 5.698 30 1 JKEF N#Cc1ccc([C@@]2(c3cccc(Cl)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587548283 PHDFOYWWZUYDDZ-IGKIAQTJSA-N 453.881 5.823 30 1 JKEF Cc1nn(C)cc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)(F)Cl 587625875 LKAFFIFOVMIOAL-UHFFFAOYSA-N 459.724 5.929 30 1 JKEF C=CCC[C@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587683549 UQQQAYWEVAKGDV-ZUOKHONESA-N 453.193 6.095 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(-c3ccncc3)cc(C(=O)O)c2c1 587884355 JLTBPUKEWKBNEB-UHFFFAOYSA-N 490.346 5.012 30 1 JKEF C=CCc1cccc2nc(CCCCCCCCCCC/C=C/CCCCCCCC)[nH]c12 587958147 BACNDDCAAMMKQF-VAWYXSNFSA-N 450.755 10.042 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1)c1ccc(CN2CCC2)cc1 963191750 HQYMOUBHGJQUCA-JHOUSYSJSA-N 469.632 6.307 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1nn(-c2ccc(C#N)cc2)cc1C=O 1772590079 LQBRGNDXMJUJFG-SUAVODKESA-N 467.613 5.873 30 1 JKEF COc1ccc(Oc2ccccc2NC(C)=C2C(=O)CC(c3ccccc3)CC2=O)cc1OC 1857611296 JYHZXWRVJCHCBP-UHFFFAOYSA-N 457.526 5.898 30 1 JKEF C=C([C@H](C)[C@]1(O)O[C@@H]2C[C@@]3(C)[C@@H]4CC[C@H]5[C@H](C)C(=O)C=C[C@@]56C[C@]46CC[C@]3(C)[C@@H]2[C@H]1C)[C@@H](C)CO 2356339647 SAOBYZGYGWWLDV-BFBHBIBCSA-N 482.705 5.535 30 1 JKEF 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JKEF Cc1ccc(C(=O)n2ccc3ccc(-c4ccc5ccn(Cc6ccc(C#N)cc6)c5c4)cc32)cc1 200478471 UOQOTEUNIYRBKI-UHFFFAOYSA-N 465.556 7.180 30 3 JKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@@H](C(C)(C)O)C(F)(F)F 3919463 CQXQBTDUDMEGPA-NRYKWOICSA-N 466.628 7.298 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/CCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 3925431 FDGRGXLYGSXKRF-NODIOXECSA-N 456.711 6.651 30 1 JKEF Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1 3929253 FSTGDSJHLKDASP-UHFFFAOYSA-N 479.668 5.807 30 1 JKEF C=C(CC(=O)OC)C(=O)C[C@@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12 13337342 BQVDTHYZGFCERA-GBOSTOGDSA-N 494.628 5.070 30 1 JKEF C=C(C)[C@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@H](c1cc(OC)c(O)cc1O)CC2=O 14646438 BDVHKISNFFHJEW-GYCJOSAFSA-N 468.546 5.618 30 1 JKEF biogenic C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@@H](C)CSc4ccc(C(C)(C)O)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 26742646 IJIUMNVXKWYQCS-AFDYLVAWSA-N 496.757 6.783 30 1 JKEF CN(C)CCOc1ccc(C2=C3c4ccc(O)cc4C[C@]3(Cc3ccccc3)CCC2=O)cc1 34633828 IAUSPZCQVJGJQM-SSEXGKCCSA-N 453.582 5.392 30 1 JKEF CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(CC(=O)O)cc2)cc1 36144234 FNWPQGVCVUJKCE-UHFFFAOYSA-N 456.579 5.860 30 1 JKEF CCN(CC)CCOc1ccccc1N1C(=O)/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc21 36185058 UILMFNDRRJKNPP-QCKNELIISA-N 481.518 6.225 30 1 JKEF CCCCCCCn1ccnc1C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 36330881 NQGODKMLWIHJBG-LJAQVGFWSA-N 479.668 7.086 30 1 JKEF CO[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C=O)(C[C@H]5C(C)(C)[C@H](O)CC[C@@]54C)C[C@]3(C)CC[C@H]2C1(C)C 38233298 YYUNDMHOTCWTBK-BVPBCQROSA-N 472.754 7.053 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC[C@@](C)(CC)C(=C)C)CC[C@@]23C)[C@@]12CCC(=O)O2 38876383 IRWCFWQGEMPVOL-ASQLZVOCSA-N 468.766 8.906 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCC[C@H]1CC(=O)NCCCNCCCCN(C)CCCN1C 44387029 BRSMPVGCTMVIOT-LJAQVGFWSA-N 494.853 6.370 30 1 JKEF biogenic O=C(/C(=C\c1ccc(Br)cc1)S(=O)(=O)Cc1ccc(F)cc1)c1ccc(Cl)cc1 64474972 FUAKCOXVEWMEKU-FYJGNVAPSA-N 493.781 6.080 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCc1ccccc1 73409757 DHITYIPWFQRZCH-UHFFFAOYSA-N 478.714 7.261 30 1 JKEF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(C#N)cc1 82158937 KFWUBCGXOLRXFJ-UHFFFAOYSA-N 493.586 5.860 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 82231140 WNGOLBNGTYWUIP-QIPZMFFSSA-N 481.589 5.415 30 1 JKEF CCCCCCC[C@@H]1O[C@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C3/CC(C)(C)[C@@H]3CC[C@@]2(C)O1 100778859 UZINSQVBXBQDEQ-NGHXMUPWSA-N 462.718 8.127 30 1 JKEF endogenous,in-man O=C1C=C(c2ccccc2)N[C@@]1(c1ccccc1)c1cc(-c2ccccc2)[nH]c1-c1ccccc1 102934713 QWZZHEPIMXFLLA-YTTGMZPUSA-N 452.557 6.806 30 1 JKEF N#Cc1c(-c2ccc(Br)cc2)nc(SCc2ccccc2Br)[nH]c1=O 103201277 RFHRVIYOZXBFDM-UHFFFAOYSA-N 477.181 5.126 30 1 JKEF Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)n3C)[C@H](c3ccc(F)cc3)C2)cc1 103295789 HTALGBFAXDDNGR-VWLOTQADSA-N 497.961 5.776 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)c(OC)c1 103874872 YRTMQNFHXOCVPC-YJZSVRAESA-N 484.346 5.438 30 1 JKEF CCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3ccccc3CP(=O)(O)O)cc2)cc1 114301056 LTKXQSZQYPCEFD-UHFFFAOYSA-N 495.556 7.023 30 1 JKEF COc1ccc(C(=O)/C=C/c2cccc3c2ccn3Cc2cccc(Cl)c2)c2c1C=CC(C)(C)O2 169311482 GDQNUPDOJTYWQZ-ZRDIBKRKSA-N 483.995 7.432 30 1 JKEF COC(=O)[C@@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CC(=O)/C(=C(C)/C=C\C=C(C)\C=C\C=C(C)C)[C@@]3(C)CC[C@H]21 169362576 GKEBGBNRPTXQPJ-XUCCIRKSSA-N 480.689 6.673 30 1 JKEF C=C[C@]1(C)COC(=O)[C@]12O[C@@]1(c3ccccc3)[C@@H](C2=O)[C@@H]2[C@H]([C@H](C)CCC=C(C)C)CC=C(C)[C@@H]21 238784303 HPOOJUSGIAKESV-NBQQHVEISA-N 474.641 6.180 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 253638759 PIOVAGORKCSPRM-QVFSBTGPSA-N 468.678 6.477 30 1 JKEF O=C1C[C@@H](c2c(Cl)ccc(N3CCNCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl 473124175 NKWXHEPWPSDKOW-ZDUSSCGKSA-N 483.848 6.065 30 1 JKEF COc1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587144177 SYDDSHKUIDUNKW-UHFFFAOYSA-N 498.354 6.780 30 1 JKEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341363 XBBAFTWFGSWCMM-MVSFAKPFSA-N 491.518 5.197 30 1 JKEF COc1cc2c3c(c1)O[C@](c1ccc(F)cc1)(c1ccc(C#Cc4ccccc4)cc1)[C@@H](C2)C3=O 587426617 FFDVLJPXUAYZHZ-DHIFEGFHSA-N 460.504 5.925 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Oc3cccc(Cl)c3C#N)cc2)N1 587694162 OLUDYSOXGKGJGM-JBEBIEQOSA-N 485.784 6.703 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(CC#N)s2)(c2ccccc2F)N1 587725596 FETYIEWJQIIPNE-WHEQGISXSA-N 459.359 5.681 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)sc1Br 587895483 FHMNDVDWRPRUSO-UHFFFAOYSA-N 482.024 5.290 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C(=O)O)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 618005630 JWDDEDFQFOCWRN-JZQJYQBASA-N 486.693 6.154 30 1 JKEF COc1cccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)c1 653833206 BXXMOZUVOUKJNT-XMHGGMMESA-N 457.533 6.945 30 1 JKEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CC/C=C(\C)[C@@H](O)C[C@@H]1OC1(C)C 653886961 QYIQVNCFHYMPPQ-LUGLBYAFSA-N 456.623 5.758 30 1 JKEF N#C[C@@H](C(=O)Nc1cccc(Cl)c1)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 957599323 YWCHVLSFHSUSIG-HSZRJFAPSA-N 466.928 5.252 30 1 JKEF Cc1cccc2c1[C@@](CC#N)(c1c(C)[nH]c3ccccc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863145 PEHVAZLPDUJTJK-NGOKVRLYSA-N 473.573 5.579 30 1 JKEF C#CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H](C(=C)C)[C@](C)(CCC(=O)NCC#C)[C@H]3CC[C@@]21C 1772596288 REJWYHBEJNSKDQ-IKJNPYJKSA-N 492.748 5.733 30 1 JKEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CC[C@@H]4CCCC[C@@H]4C3)cc2)nc1C 1857576666 ABHTTZBQXFVYCB-USFBRVEBSA-N 496.725 5.387 30 1 JKEF COc1ccccc1/C=C/C(=O)c1ccc(OCCCCN2CCc3ccccc3C2)cc1O 1857611667 NQFHMBDPSBUHPJ-NTCAYCPXSA-N 457.570 5.514 30 1 JKEF COc1cc(OC)c2sc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3)nc2c1 1857772639 YJDJHFVCZQFRPG-KHPPLWFESA-N 491.525 5.706 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5C[C@@H]6C[C@@H]7C[C@H](O)[C@H](O)C[C@H]7[C@@]6(CC3)[C@@]5(C)N4)=CC(C)=C2C1 2356354583 MZIMVJUCPNOZPN-JQMIFVTFSA-N 491.760 6.464 30 1 JKEF C=C1C[C@]2(C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]2(C)C2=C1[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC2=O 2356360565 IUTKRBDYMYZMHC-VCGHFOQRSA-N 482.705 6.889 30 1 JKEF COc1nc(CC=C(C)CC(C)=CC(C)=C[C@H](C)[C@H](O)[C@]2(C)O[C@@H]2C(C)C)c(C)c(O)c1OC 2356408872 RFTFEALLKIDHER-UZLRBNBQSA-N 473.654 5.695 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)(C)O 2356420346 WXYNTJQRYPFIJD-RYGLKECBSA-N 456.755 7.530 30 1 JKEF C=C1C[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@@H]12 2356457045 BBMSARKIPIKXRC-VQWNZYECSA-N 496.732 7.747 30 1 JKEF CCCCCCC[C@H](CC=CCCC(=O)N(C)CC(Cl)=C[C@@]12O[C@H]1CC=C(C)C2=O)OC 2356463342 XJIJYQSUBSXMEX-MVERNJQCSA-N 466.062 5.726 30 1 JKEF CC(C)=CC(=O)C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@]3(C)CC(=O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2356560496 SXEFEMOQHIIHGR-UCAUKWBYSA-N 470.694 5.664 30 1 JKEF CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@H](C)C[C@]3(OC(=O)C=Cc3ccccc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c2ccc(-c3ccccc3)cc2)CC1)(c1ccccc1)c1ccccc1 27524389 WPIAMWKAKJABOK-UHFFFAOYSA-N 486.659 6.927 30 1 JKEF C[C@@H](O[C@@H]1[C@@H](c2ccc(F)cc2)CN2C(=O)OC[C@H]12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 29131841 DYBBAWOUQNTPAE-RBYNONRVSA-N 477.376 5.928 30 1 JKEF CCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 38152237 PPXKEQMZYFQYCJ-HSZRJFAPSA-O 468.636 5.295 30 1 JKEF CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCCC(=O)O)c1C 38155578 PXHREFAWUCTWKA-UHFFFAOYSA-N 477.686 7.261 30 1 JKEF CN1C[C@H](c2ccccc2)[C@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 40422097 YQZLKWSBUMZDDS-SIXCJEIGSA-N 483.611 6.784 30 1 JKEF C#CC(C)(C)Oc1cc(O)c2c(=O)c3c4ccc(Br)cc4ccc3n3c2c1C(C)(C)C3=C 71340728 WLSHDRQLXOMNKF-UHFFFAOYSA-N 488.381 6.329 30 1 JKEF CCCCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](C)CCCCC 86052429 BRSOYKIAEJTKCP-PMERELPUSA-N 450.836 11.374 30 1 JKEF endogenous,in-man COCCOc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccco2)cc1 96176491 BKIPWDKYTKTJAW-DEOSSOPVSA-N 475.541 5.487 30 1 JKEF COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)cc1 100752367 CWGIEAIFCKLWGX-VIJSPRBVSA-N 456.586 6.079 30 1 JKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)OCCOC(C)C 104096687 KGHGBWQEYVFAMK-MHHCFKBQSA-N 496.585 5.826 30 1 JKEF Cc1cc(Br)c(Nc2nc(Cl)nc(Nc3ccc(C#N)cc3)n2)c(Br)c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endogenous,in-man CCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCCC 299838666 QTOAREKMSOLQDZ-UHFFFAOYSA-N 498.949 8.277 30 1 JKEF C=CCOc1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccc(C(F)(F)F)cc1 473154362 GPIIPDHIKBHZIJ-UHFFFAOYSA-N 454.404 6.485 30 1 JKEF FC(F)(F)c1cccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586975717 IGDAAJGCNNHKMI-UHFFFAOYSA-N 493.714 7.111 30 1 JKEF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056157 NVPPSXNUNYYEJP-GOSISDBHSA-N 488.762 5.355 30 1 JKEF CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587443042 OATHDQNXWQEUCN-KPURRNSFSA-N 482.617 6.116 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604508 UQXDICARNNXAHR-HAFIXEQPSA-N 478.673 8.594 30 1 JKEF CCc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)s1 587625920 MUYORTYYIVJMKJ-UHFFFAOYSA-N 459.333 7.079 30 1 JKEF CCCCCCCC[C@H](CCCCCCCCC(=O)OC)SCC(=O)NCC(=O)OC 653781852 YXDRQBCEOSFGLV-OAQYLSRUSA-N 459.693 5.422 30 1 JKEF C[C@@](O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 653822841 QORKNANSATYWDC-MRXNPFEDSA-N 491.375 6.225 30 1 JKEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)C(=O)C(Cl)=C(Cl)C(Cl)=C2Cl 963178193 JAQHMZCAAPZZJB-AYVTZFPOSA-N 495.495 5.114 30 1 JKEF Cc1cc([C@]2(CC#N)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)n1CC(F)(F)F 963180389 LNTJOZZWFPMOPN-MJGOQNOKSA-N 493.835 5.096 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@]12C 1772491065 YCGKSBDRFMKJGQ-PFIJPVSESA-N 454.783 9.212 30 1 JKEF C=C1CC[C@H]2[C@@](C)([C@@H](O)C[C@H]3[C@]4(C)CC[C@@H](C(C)C)C4=CC[C@@]32C)[C@@H]2O[C@@H](c3ccc(O)cc3)O[C@@H]12 1857573052 DYXOLDHDTSPWOZ-FFTJNDHYSA-N 492.700 6.937 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C=C(O)C(=O)C(C)(C)[C@H]1CC3)C(C)C 2356409375 HCQNHBTVIFBLMZ-YKKKSJLISA-N 452.723 8.595 30 1 JKEF C=C1COC(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@H]([C@H](C)CC(=O)C=C(C)C)CC[C@]2(C)[C@@H]4CC[C@H]13 2356409611 NLURVCXOWHUMQW-PWKXLIGRSA-N 452.679 7.060 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](OC(C)=O)[C@H](C)[C@@H]1CC3 2356475437 BZJUWCNFZPOIQV-TYDDMZSGSA-N 468.766 8.906 30 1 JKEF CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CCC(=NO)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3 2356701037 QXSNOJKVEVATLM-YPAUXUMISA-N 455.727 7.707 30 1 JKEF CCCCCCCCC=CCCCCCCCC(=O)O[C@H]1C=C(C)CCC=C(C)C(=O)C=CC1(C)C 2356721145 VWMWIYJXXDPELX-HKBQPEDESA-N 498.792 9.774 30 1 JKEF C=C(CC[C@@H](O)C(=C)C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356781402 BCCJUVUGQJBZNJ-QINYHGCLSA-N 454.695 6.239 30 1 JKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)CC[C@]12OC 2356797579 ODENWPGENWWGAD-OIJJABRUSA-N 458.727 6.685 30 1 JKEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]1C=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356850077 POAGJRLHEJITLR-UXCCJHCMSA-N 470.694 5.377 30 1 JKEF C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 61948700 ASMOUVFUKZIYNJ-VJDKMLGLSA-N 460.743 6.501 30 3 JKEF CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C 28815763 OTVIKYCTYYKCCJ-AXURKYHBSA-N 453.022 6.954 30 1 JKEF N#Cc1cc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1Oc1ccccc1 29212919 SUHLJVHSQCIBRD-UHFFFAOYSA-N 497.986 5.098 30 1 JKEF COc1cc(C(C)=O)ccc1OCCCN1CCC(C(C#N)(c2ccccc2)c2ccccc2)CC1 40505328 UWDSPQNMHKGGOZ-UHFFFAOYSA-N 482.624 5.889 30 1 JKEF COC(=O)C[C@@H]1c2ccccc2N/C(=N\c2ccc(-c3ccccc3)cc2)N1CCCCCN 49933040 BZIVJYCHNPZJHO-AREMUKBSSA-N 456.590 5.502 30 1 JKEF CCCCCCN1C[C@@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 58503019 HUYMZYOBXNGSJR-UEEZOXTBSA-N 456.715 6.063 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCCC 86000354 MIXYSAWRFFFBTD-KYJUHHDHSA-N 454.824 9.891 30 1 JKEF endogenous,in-man CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 104075947 QTNPCLWQEGHMBR-HXTJDARSSA-N 496.423 5.268 30 1 JKEF N#Cc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1N1CCC(CN2CCCC2)CC1 114038783 YHHBKOCLACWHLY-UHFFFAOYSA-N 464.972 5.584 30 1 JKEF C=CCCCCCCC[C@@H](O)[C@H]1C[C@H](OC(=O)CCCCCCCCCCC)[C@H](CCCCC)O1 140631992 QHBQQFAAIGUVJZ-ATIZSFMBSA-N 494.801 8.835 30 1 JKEF C=CCOC(=O)C1=C(C)N=C(c2ccccc2)/C(=C(/O)OCC)[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1 169715321 LDWIGDKTCUUQSE-BGKLCADHSA-N 474.513 5.536 30 1 JKEF C[C@H]1C(=NOCc2ccccc2)[C@H](C)[C@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1 195345658 KKOQDOZEGJQUTB-PWAJYCBGSA-N 454.397 7.651 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)CC(=O)C(C)(C)C[C@@]32C)[C@@]1(C)CCC(=O)O 238737130 FRSJVEXCOMVSMA-WEKHMDTLSA-N 454.695 7.608 30 1 JKEF COc1cc(C)c(O)c(C/C=C(\C)C[C@@H](O)/C=C(\C)CCC[C@H](C)[C@@H](O)C(=O)C=C(C)C)c1 238779195 OPMIANAFVKJUGQ-FRQAVIOTSA-N 458.639 5.598 30 1 JKEF CSc1ccc(C(=O)OCC[C@@]23C[C@@H]4[C@H](CC[C@H]4C)[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@]43C(=O)O)cc1 253637644 IQIUMRRNNDYJMD-BUQDLSDBSA-N 496.669 5.880 30 1 JKEF N#Cc1nc(Cl)cc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 587237051 CSAPMBNIYHQIPW-UHFFFAOYSA-N 499.958 5.027 30 1 JKEF N#Cc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587371418 DNMDOJCWYYQGTP-SVEHJYQDSA-N 496.563 5.838 30 1 JKEF C[C@]12C=CC(=O)C=C1[C@]1(CO1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535984 PNUAEQFGRSOECM-UJOVPPMDSA-N 484.636 5.956 30 1 JKEF C=CCC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587549752 XZONWZAPTBVLEV-ZJSXRUAMSA-N 451.316 5.978 30 1 JKEF Cc1ccccc1[C@@H](C#N)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1ccccc1 587626519 STNGKQMGQZLJSP-HXUWFJFHSA-N 472.432 7.760 30 1 JKEF CCCCCCCCOc1cc2nc(/C=C/c3cc(O)c(O)c(OC)c3)[nH]c2cc1Br 587785020 GWKBCTSXUUBSER-MDZDMXLPSA-N 489.410 6.655 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 606576100 ATSVMNCIUVPBNE-BOVFPEFLSA-N 454.739 8.372 30 1 JKEF biogenic Cc1cc(NC2=C(Cl)C(=O)c3ccccc3[C@]23NCCc2c(C)ccnc23)ccc1C(C)C 963078945 ZUKVELHERAMPAX-MUUNZHRXSA-N 458.005 5.970 30 1 JKEF N#Cc1c(C(F)(F)F)cc(NCc2cccc(F)c2)n2c1nc1cc(Cl)c(Cl)cc12 1857567999 WPBQAFIVPPQKMV-UHFFFAOYSA-N 453.226 6.436 30 1 JKEF Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5ccccc5Cl)n24)COC(C)(C)C3)cc1 1857577540 BANSWWVFAPWOEU-UHFFFAOYSA-N 490.032 6.450 30 1 JKEF O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccccc1 1857613755 RMJINQHJDUBRGA-BVZFJXPGSA-N 476.395 6.284 30 1 JKEF C=C(C)[C@@H]1CC2=C(C)C=C[C@]34[C@@H]5CC[C@H](C1)[C@]23CC=C[C@@H]4[C@H]([C@@]1(O)CCC[C@H]1CCc1ccccc1)C5 2356356106 IUHPIZDLYVRMGL-ICJLCDCTSA-N 494.763 8.618 30 1 JKEF COC(=O)[C@]12CCC(C)(C)C(=O)C1=C1CC[C@H]3[C@](C)(CC[C@H]4[C@@H](C)CC(=O)C[C@]43C)[C@]1(C)CC2 2356403787 USRFBVJYZZFYPD-MTNLQXMZSA-N 468.678 6.463 30 1 JKEF C=C(CO)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356411370 NILZYBMKKVCAHD-BOLGLWBFSA-N 472.710 6.062 30 1 JKEF CC(C)=CC=CC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12COC(=O)C2 2356575033 YRLHVYMPSHHPDQ-YFPRCFTNSA-N 470.694 6.277 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356666084 JHLFBTHILYSMRW-DCDCKYSGSA-N 458.727 5.968 30 1 JKEF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]2[C@H](C)[C@H]2CC[C@@H](C)C(=O)O2)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12 2356672420 INZKQBNBXNYQRQ-YFRMEQLFSA-N 470.650 5.654 30 1 JKEF 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KCPHDAVRRMYLIH-FUFSCUOVSA-N 494.668 6.277 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(C#N)cc1-c1ccoc1 1772619411 IORVJEHMMGYXIY-VWLOTQADSA-N 491.469 6.457 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1-c1cnn(C)c1 1772623304 JJIAKFVURHLQAC-HSZRJFAPSA-N 479.462 5.111 30 1 JKEF C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NCCc3ccccc3)[C@H]2C1 2356350919 MLDKGCNWGKIVEF-NNQVWQPBSA-N 481.725 5.178 30 1 JKEF CC(=O)O[C@H](C=C(C)CCC=C(C)[C@H]1C[C@H](O)C(C)(C)O1)CC(C)=CCC1=CC(=O)C=C(C)C1=O 2356379855 JTRPFLRWMDKEAG-PFBJBMPXSA-N 484.633 5.270 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)C[C@H](O)C=C(C)CCC[C@H](C)C(=O)C=CC(C)(C)O)c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in-vivo CC/C(=N\OCc1ccc(F)cc1F)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977127 BHWXKCYMYLIYPR-BUVRLJJBSA-N 456.820 5.211 30 1 JKEF CCCCCCCCCCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC 36241725 MMRPWFXUDCGZJT-UHFFFAOYSA-N 484.589 6.885 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@](C)(O)CCCC(O)(CCC)CCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791862 QSFGCVTYSFFQGG-DXXPWSIZSA-N 488.753 6.380 30 1 JKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H]2COC(C)(C)O2)cc1 44247083 CSSVOEBWTTUVEI-MHZLTWQESA-N 475.714 7.888 30 1 JKEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(C)cc3)nc2-c2ccc(C#N)cc2)C1 82158575 YBMLTHNMPFYADM-YADHBBJMSA-N 467.617 5.629 30 1 JKEF Cc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1 84733232 ICIKDUZNAHFGKF-LQKURTRISA-N 482.613 5.285 30 1 JKEF CCCCCC/N=C(\N)Nc1ccc2cc3ccc(/N=C(\N)NCCCCCC)cc3nc2c1 95554463 KRUMTNHMYYHHAM-UHFFFAOYSA-N 461.658 5.811 30 1 JKEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccc(C(F)(F)F)cc5)C[C@@H]3N4)cc2)cc1 100107069 GZBHFAMRYXDGPH-UBRQYEGLSA-N 462.475 5.216 30 1 JKEF CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@]4(C)C[C@H](OC4=O)[C@@]3(C)CC[C@@]21C 100777671 SSHDNSCEQSPWIM-SPFXNWALSA-N 468.678 5.863 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N(CC)CC 103198960 MTSLNOOLVMBUFF-DQSJHHFOSA-N 464.760 7.905 30 1 JKEF CCCC/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCC 169622312 FLAHHEITAAAIJT-BENRWUELSA-N 450.792 10.488 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCC(=O)OC 238764396 VWHIJJZAZZZCER-PMERELPUSA-N 482.834 10.073 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@H](O)[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255261656 QUMLKMZGYHCYRB-MDSYUSHHSA-N 484.765 7.566 30 1 JKEF CCCCCCCCCCCCCCCCC/C=C1/CC(=O)O[C@]1(CO)COC(=O)C(C)(C)C 299860437 GQLCVGQQDYKVCM-QXBIBLOBSA-N 480.730 7.442 30 1 JKEF CCCCCCCCOc1cc2nc(-c3[nH]nc(OCC)c3Cl)[nH]c2cc1Br 587065714 XYKUBXUBWUDEEL-UHFFFAOYSA-N 469.811 6.507 30 1 JKEF CCCCCCCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587489446 OPSMJLMYDXTOKE-XIFFEERXSA-N 492.744 9.687 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(CCC#N)c2c1 587621228 QSKMUXNDGNFNRR-UHFFFAOYSA-N 490.541 5.317 30 1 JKEF Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)n1-c1ccc(Br)cc1 587648609 CNGYDNPYDPHTFM-UHFFFAOYSA-N 468.376 5.280 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C1\CC[C@H](c2cccc3ccccc23)C(=O)O1 587876479 GLBBQRWMZBFPLL-WANBPDRPSA-N 478.375 5.813 30 1 JKEF Cc1ccc(N(C)C(=O)OC(C)(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879291 AWDLAFXBWFUONV-UHFFFAOYSA-N 461.389 5.384 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccccc2)c(O)c1F 587894634 SHUQMWQNIUEQLU-UHFFFAOYSA-N 458.316 5.128 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)c(Br)cc2[nH]1 587962130 AIXZACIXTDTYQU-HHZLVXLISA-N 485.510 7.570 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962638625 MZSFXSDSFHSELI-KLJDGLGGSA-N 494.513 5.628 30 1 JKEF C=C[C@@]1(C)C[C@]2(NCCc3nc4ccccn4c32)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]2(C)O1 962986606 JELDNJMIFMPPCO-HXUMJCCWSA-N 463.666 5.012 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(C#N)cc1-c1cn[nH]c1 1772603746 ODWBYMFRFSLTPX-DEOSSOPVSA-N 491.473 5.587 30 1 JKEF O=C(Nc1cccc(Nc2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1)C(=O)C1=CCCCC1 1772619528 VRGUGUYEZZVRDD-SAPNQHFASA-N 462.553 6.485 30 1 JKEF CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)Cn5ccnc5)[C@@]4(C)CC[C@@H]32)C1 1772625194 BHSRSOIDSFNRPE-APJCQQALSA-N 450.623 5.663 30 1 JKEF COc1cc(C)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857563545 PGXYDNIOSKHWPI-UHFFFAOYSA-N 477.511 5.454 30 1 JKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3c(F)c(F)cc(F)c3F)c(-c3ccc(F)cc3F)n2)cc1 1857767671 PFEMWRAYTCTHIG-OOEWDAAOSA-N 490.363 5.518 30 1 JKEF CCCCCCCC[C@@H](CC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N)C1CCCCC1 2356356381 ARDNWKYZQFLONF-LADGPHEKSA-N 473.706 6.017 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccco1 2356440593 IBTWFPWBAGAKIM-UAGBHOFDSA-N 467.606 5.120 30 1 JKEF O=C1CCCC2=C1[C@H](O)C[C@@H](CCCCCCCCCCCCc1ccc3c(c1)OCO3)O2 15274287 YHJGSFFBACPLMU-ISKFKSNPSA-N 456.623 6.406 30 1 JKEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@@H]1O 27104142 QOVWEUHJARWCDV-RQSRSJTKSA-N 474.726 5.703 30 1 JKEF in-vitro CCN(CC)C(=O)c1ccc(/C(=N/c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc1 29467737 LZMYCVJZKQEEQL-PNOGMODKSA-N 489.063 5.718 30 1 JKEF COc1cc(/C=N\OC[C@H]2C[C@@H]2[C@@H]2C[C@]2(C)CC[C@@H](O)c2cccs2)cc(OC)c1OC 29556755 ZUICCJDZYYJEBE-FJROVZHOSA-N 459.608 5.301 30 1 JKEF Cc1ccccc1Cn1c(=O)n(CC2CCC(/C(O)=N/C3CCCC3)CC2)c(=O)c2ccccc21 34864851 JHRUJGSETVARGO-UHFFFAOYSA-N 473.617 5.225 30 1 JKEF CC#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 36350303 IBNIUYALFUTTNB-NASFCSASSA-N 453.630 5.594 30 1 JKEF CC1(C)[C@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)CC[C@]1(C)CCC#CC(O)(C(F)(F)F)C(F)(F)F 38911928 PCHUQQNKOFNVDU-OSXMSNBXSA-N 482.505 5.457 30 1 JKEF in-vivo CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)CCOCn1cc(C)c(=O)[nH]c1=O 43356543 BHPVCHDXXAPJLY-UHFFFAOYSA-O 494.741 5.336 30 1 JKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(N5CCOCC5)ccc34)ccc2Cl)c1 45286854 MTRKHPRLYCESCD-UHFFFAOYSA-N 497.338 5.609 30 1 JKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)OC(C)(C)C)C(C)C 49711073 JYXIBQYDIWQOHV-DEOSSOPVSA-N 482.706 5.245 30 1 JKEF C#CCCCC(=O)OC[C@@H](CO)OCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 72109776 BMSAEUSKGLUXTC-USFIXLQGSA-N 458.683 6.856 30 1 JKEF COc1ccccc1CCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(C#N)cc2)n1 82158635 BYXWVZMNYVWZOG-UHFFFAOYSA-N 469.589 5.083 30 1 JKEF C/C=C/[C@H]1[C@H](C(=O)c2c(O)c(-c3ccc(O)cc3)cn(CC#N)c2=O)C=C(C)[C@H]2CC[C@H](C)C[C@@H]21 96909872 LUMNDBOTJAPWBS-GJRUCJCWSA-N 472.585 5.454 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccccc2c2cc(Cl)ccc12 100691389 RXXZSJFQHUGLPR-PMERELPUSA-N 468.125 8.923 30 1 JKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2ccc3c(c2)OCO3)/C1=C(\O)OCCOC(C)C 104089395 QUTZBLPZLVRLCW-OULYICIYSA-N 495.597 5.647 30 1 JKEF C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(C)c(Cl)c2)[C@@H](C#N)[C@@H]1c1ccco1 139014279 WOYRHHPDPNGQSE-HTAPYJJXSA-N 483.977 5.252 30 1 JKEF COCCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1 150183205 XRJQJRDNXVQVLV-UHFFFAOYSA-N 483.616 5.128 30 1 JKEF CC(C)[C@]12C=C[C@](C)(CC1)[C@@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc3)C(=O)[C@@H]12 169306521 AQMUICJXCCWPKG-GNNSEHPYSA-N 455.599 5.171 30 1 JKEF CCCCCCCCCCCCC/C=C/[S@@](=O)c1cc(O)c2c(OC)ccc(OC)c2c1O 169729671 OLUZGTOJASVLDQ-UYOPKICRSA-N 476.679 7.591 30 1 JKEF CC1=C(C)C(=O)[C@@]2(C)O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC[C@@]2(O)C1=O 215260910 JZABJHMRFZWEEO-HNDRIHRZSA-N 462.715 6.973 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)NC(C1CCCCC1)C1CCCCC1 253636160 VDVNFOPJZDPHSZ-HEJNFDGJSA-N 494.764 6.547 30 1 JKEF CCC(=NO)C1CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 254132915 PZTWDJKSLNKKSA-JOCHJYFZSA-N 490.475 6.192 30 1 JKEF C[C@@H](C/C=C\C(C)(C)O)[C@H]1CC[C@@]2(C=O)[C@H]3[C@@H](O)C=C4C(C)(C)[C@@H](C)CC[C@@]4(C)[C@@H]3CC[C@]12C 255287911 ZVWCOQBXKOWQBO-AXJXZEBZSA-N 470.738 6.731 30 1 JKEF C=C1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C 261496599 JLWXUZXYUMVXPU-OHLKGPFESA-N 458.727 5.968 30 1 JKEF endogenous,in-man N#Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1C(F)(F)F 587171215 MYOSZQKFWAXYQZ-UHFFFAOYSA-N 460.412 5.060 30 1 JKEF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2ccc(C#N)cc2[nH]1 587198880 UTACDKLHMIZIGA-UHFFFAOYSA-N 470.532 6.487 30 1 JKEF CC(=O)N(C1=C(Cl)C(=O)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3)C1CC1 587497870 HHRZFXMYMUWARM-MHZLTWQESA-N 461.945 5.084 30 1 JKEF COC(=O)c1ccc2c(c1)c([C@H]1CC(=O)c3ccc4c(c3O1)CCCC4)cn2Cc1cccc(C#N)c1 587515679 OEMFVDOHQQSWRU-GDLZYMKVSA-N 490.559 5.933 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4CC[C@@]32C)N1 587818080 PQERNKZJRSGGPZ-GRYFGTRPSA-N 484.453 6.524 30 1 JKEF COc1cc2c(cc1OC)[C@](CC#N)(c1ccco1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679724 ODHGPCUGMOBVKM-XMMPIXPASA-N 470.447 5.171 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCCCC(=O)O)c1ccc2ccccc2c1 963209904 YZZFJQMOWLGBMM-CQTOTRCISA-N 488.631 7.241 30 1 JKEF Cc1ccccc1[C@@H](C#N)[C@]1(CCc2ccccc2)c2cccc(Br)c2CCN1C 963278574 BZVRYPZIIZADOA-VPUSJEBWSA-N 459.431 6.381 30 1 JKEF C=C(CC)C(=O)c1ccc(OCC(=O)N(C)CCc2ccc(OC)cc2)c(Cl)c1Cl 1772636408 LHHHJDMLWIBQBI-UHFFFAOYSA-N 450.362 5.231 30 1 JKEF COc1cc(F)c(F)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857544872 QDXCQSCJYNYMQM-UHFFFAOYSA-N 499.464 5.423 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1857642771 RRALNNNPVFZSMP-LJAQVGFWSA-N 487.769 8.620 30 1 JKEF CCCC[C@@H](CC)C(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]3[C@H](CCC(C)=C[C@@H]12)C3(C)C 1857742067 KWZBHABSDSFOLH-NGVFCWLDSA-N 486.693 6.600 30 1 JKEF C=C(C)[C@@H](C)[C@@H](O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356405229 LXLMWYYFOZHQKN-JJFBAMSESA-N 472.754 6.357 30 1 JKEF 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C=C(C)[C@](C)(O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356670290 JEUNQCOKDDYQMW-XQMQBFKUSA-N 472.754 6.501 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)[C@](O)(C(N)=O)[C@]4(C)[C@@H]3CC[C@]12C 2356700162 YYUKZPQSHJYSNR-QFSIBGMCSA-N 483.693 5.158 30 1 JKEF O=C1NC(=N[C@@H]2CCCC[C@H]2O)C(=CC2CCN(Cc3ccc(C(F)(F)F)cc3CF)CC2)S1 2356759255 WEYLQFFWUMTSED-WOJBJXKFSA-N 499.574 5.429 30 1 JKEF CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H](CCOC)CCC(C)C)c1)CCO 2356778311 RGXTXNKVNOYKMU-ILBGXUMGSA-N 488.709 6.736 30 1 JKEF CO[C@@H]1C[C@@H]2C(C)=CC(=O)[C@H](C(C)C)[C@@H]2C=C(C)[C@@]2(OC(=O)Cc3ccccc3)C=C[C@@]1(C)O2 2356792268 JNFDKSAKZKRCTK-HROQQVPHSA-N 464.602 5.212 30 1 JKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 13559172 INLXREGCVOSWPR-AREMUKBSSA-N 484.462 5.458 30 1 JKEF CC(C)(Sc1ccccc1C#N)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27753487 YPCAROPSCQCKPX-XDWBNTDTSA-N 452.576 5.365 30 1 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GFEGAIGQDNEYPL-DEOSSOPVSA-N 490.011 5.129 30 1 JKEF CC[C@@H](C)[C@H](N)C(=O)N[C@H](c1cccc(C#N)c1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167935 TXNZJBPJRRDGRQ-LUPFDQBXSA-N 477.501 5.398 30 1 JKEF C[C@@H]1/C(=N\CCCN(C)C)c2c(nc3ccc(Cl)cc3c2O)C[C@@H]1c1ccc(C(F)(F)F)cc1 101275550 BXCHDURRLUFMSO-VSEHCWNKSA-N 489.969 6.329 30 1 JKEF CCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 102190183 PLQWZMJRHVARFU-AGXIJRPPSA-O 480.647 5.461 30 1 JKEF N#Cc1c(-c2ccccc2C(F)(F)F)nc(SCc2ccccc2Br)[nH]c1=O 103223179 WQBMXUWFUZKAAC-UHFFFAOYSA-N 466.282 5.382 30 1 JKEF N#Cc1ccc(CNCc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)cn1 145483621 WAFIZHQKVZGLEL-XMMPIXPASA-N 454.555 5.558 30 1 JKEF CC(C)Oc1ccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3ccc(OC(C)C)cc3)c2)cc1 145496431 KNPQMTQZIXOFBI-XLVZBRSZSA-N 475.614 5.078 30 1 JKEF CCCCCCCCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@H]2O)nn1 169344622 HZUHGEHOIUWCKU-KKUQBAQOSA-N 466.711 5.143 30 1 JKEF COC(=O)C[C@H]1N=C(c2ccc(-c3cccc(C#N)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 211035034 NCPYGYYERXQFSF-JOCHJYFZSA-N 481.581 5.248 30 1 JKEF O=C(O)/C(Cc1ccc([N+](=O)[O-])cc1)=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299840720 ZBOPXAHMGWJOPK-PXLXIMEGSA-N 451.291 5.120 30 1 JKEF COc1ccc(/C=C2\S/C(=N\c3csc(-c4ccc(Cl)cc4)c3)NC2=O)cc1OC 299860971 KDPUQBIJSXVGTQ-JMIUGGIZSA-N 456.976 5.977 30 1 JKEF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CSc1nc(C(F)F)cc(C)c1C#N 587383719 VHAPBWLVCBSKPT-HSZRJFAPSA-N 495.551 6.097 30 1 JKEF COC(=O)c1ccc2c(c1)c([C@@H]1CC(=O)c3ccc4c(c3O1)CCCC4)cn2Cc1cccc(C#N)c1 587515680 OEMFVDOHQQSWRU-LJAQVGFWSA-N 490.559 5.933 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccccc1 587908902 LUVHXZXSJRKTSC-UHFFFAOYSA-N 486.796 7.608 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cnc(C(F)(F)F)[nH]c-2n1 587960918 QYQUWZZORNMHCX-KTKRTIGZSA-N 480.663 9.074 30 1 JKEF COc1ccc2c(c1)[C@](CSc1nsc(C)c1C#N)(c1ccc(Cl)cc1)N(C(C)C)CC2 962092213 PPABFKITYDNEGH-VWLOTQADSA-N 484.090 6.288 30 1 JKEF N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)c(Cl)c4)cc3Cl)n2)cc1 1857565928 OUMFPRKVBUFXMJ-UHFFFAOYSA-N 458.308 6.730 30 1 JKEF COc1ccccc1C#Cc1ccc(C(=O)N2[C@H](C(=O)O)CS[C@@H]2c2ccccc2Cl)cc1 1857746030 UQIUYRFRTDOYJE-WIOPSUGQSA-N 477.969 5.089 30 1 JKEF CCCCCC(=O)S[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857752675 QAQNHHIXCGIQGS-VMQJSXGMSA-N 460.596 5.868 30 1 JKEF C=C([C@@H]1OC(=O)C(C)=C[C@H]1O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]34CC[C@@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 1911582519 FJEPITZUWNATOE-CDGDODERSA-N 484.677 5.159 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2C[C@H]3O[C@]4(CC[C@H](C)CN4)[C@@H](C)[C@H]3[C@]21C 2356405395 RXXUCAGMQFJVMA-BISMQMPQSA-N 469.666 5.037 30 1 JKEF C[C@@H](C=O)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356431660 YYWGLIWZIFEQRK-GVXDEUOZSA-N 472.710 6.348 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCCC[C@@H](C)CCCCCCCCC=C[C@@H](O)C#C 2356452230 JUORWMFVCXFBOD-AYQJTBPPSA-N 456.755 8.135 30 1 JKEF C=C[C@@](C)(CCC=C(C)CCC=C(C)[C@@H](O)C(=O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 2356502070 WLJSTXIKNUMBDH-WDYNHAJCSA-N 484.633 5.780 30 1 JKEF CC(=CC(=O)[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1(O)CC3)C(C)(C)O 2356529600 MRQHSVZGPFMNOJ-AUAUNQETSA-N 470.694 5.952 30 1 JKEF C=C1CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)C[C@H]2O 2356551996 ZACYARXXVLYUTK-UUNAPUMESA-N 456.667 5.734 30 1 JKEF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]([C@@H](C)CC[C@@]5(C(C)C)CO5)CC[C@H]4[C@@H]3C[C@H](O)[C@@]2(O)C1 2356799026 TXDIBZZAMJUSFD-LWOSMGAQSA-N 490.725 5.504 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@](C)(CCCC(O)(CC)CC)OC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 3804446 XHSIUSQDKAIUKK-VYGJDNQCSA-N 474.726 6.254 30 1 JKEF CCCCC/C=C\C[C@@]1(OC(C)=O)C=C(Br)C(=O)/C1=C\C=C\CCCC(=O)OC 38360877 PZZGEYIHKTYLQG-GHOHBOKKSA-N 467.400 5.502 30 1 JKEF CC1=NN(/C(C)=N\OC(=O)c2ccccc2Cl)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)C1 40392657 AVXSVAYHBVQFKA-NYFJFQCHSA-N 479.939 6.371 30 1 JKEF CCCCCCCC(=O)OC[C@H]1OC(=O)N(c2ccc(OC)cc2)[C@@H]1CCCc1ccccc1 43532184 ZAVPBGMFTOJGMX-CLJLJLNGSA-N 467.606 6.316 30 1 JKEF CCCCCCCCCCCCCC[C@H](N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1 64573105 AARAKSWXYZSQQB-MHZLTWQESA-N 462.743 6.072 30 1 JKEF CSc1ccc(/C=C2\C=C(C/C(O)=N/S(=O)(=O)c3ccc(F)cc3)c3cc(F)ccc32)cc1 84713520 WHPXAODGFKQOHA-SFQUDFHCSA-N 483.561 6.360 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1 85836327 YLLQOTIGQVCOEH-GDLZYMKVSA-N 450.792 10.464 30 1 JKEF biogenic CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCCCC 85974337 GZDHMHSDMDWLIJ-SAIUNTKASA-N 496.905 11.061 30 1 JKEF endogenous,in-man Cc1cc(/C(C[C@@H](c2ccc(N3CCC(C(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1 96273720 FYRQRNSTHCHLNF-MMZFVREHSA-N 457.574 5.400 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ccc(Cl)cc2c2ncccc12 103880417 ROZKSFAGUHBUON-MUUNZHRXSA-N 469.113 8.318 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCC 136838378 RCHPMILYLQAKSH-UMSFTDKQSA-N 478.934 13.365 30 1 JKEF C=C1CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 138790134 ZACYARXXVLYUTK-AZMJEEGDSA-N 456.667 5.734 30 1 JKEF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587106420 BGALYKVEKRXTDS-HNNXBMFYSA-N 481.393 5.265 30 1 JKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(C)n(-c3ccc(OC(F)F)cc3)c1C)CC2=O 587464966 DAGUTUKSRDJEEL-HHHXNRCGSA-N 480.511 6.128 30 1 JKEF CCCCCCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587509388 CLNAQHDNHKUTGI-QCDSWUKFSA-N 497.676 6.012 30 1 JKEF O=C(c1ccccc1Cl)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625591 GEVGOHVAXVXCLQ-UHFFFAOYSA-N 459.695 7.109 30 1 JKEF Cc1cc(C(F)(F)F)ccc1[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587710637 GMIKHVFHGWZJDG-QGHHPUGFSA-N 470.226 6.256 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(C(F)(F)F)c2)(C(F)(F)F)N1 587713651 TZDXSMCZZXVXEH-FVMDXXJSSA-N 456.199 5.947 30 1 JKEF O=Cc1cn(-c2ccccc2)nc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883481 MJGMIWVIJIMVFT-UHFFFAOYSA-N 488.374 5.369 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccc2C#N)(c2ccccc2CN2CC=CC2)N1 962945098 IYBUPAZXJOJWDU-WBBHLRKXSA-N 458.609 5.628 30 1 JKEF CC1=C[C@@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2cccc(F)c2N1CC(=O)O 963209884 YTZBILAPGSILCI-LBNVMWSVSA-N 453.517 5.001 30 1 JKEF CCCCCCC[C@@H]1C[C@]2(C=C(C)[C@H]1C(=O)OCC)c1cccc(Br)c1CCN2C 963279862 KCQGINUJKINVMO-OLLUBJOZSA-N 476.499 6.638 30 1 JKEF COc1cccc2c(=O)c3c(OCc4cccc(C(F)(F)F)c4)cc(OC[C@H]4CO4)cc3oc12 1772651442 OLNORONRKFSEAL-KRWDZBQOSA-N 472.415 5.330 30 1 JKEF COc1ccc(-c2nc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc3c2[nH]c2ccccc23)cc1OC 1857766422 ZMOPIRMLYDPOJE-JLHYYAGUSA-N 479.492 6.205 30 1 JKEF CC(C)CC[C@H]1C[C@H]2C[C@H](Cc3ccc(O)cc3CC#C[C@@H]3[C@](N)(CCO)[C@H]4CC[C@@]23OC4(C)C)C1 2356351473 YAOFDUZYWJCRLS-BHYLTDAUSA-N 493.732 5.617 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)[C@]3(C)CC[C@@]23C[C@@]13CCC(=O)O 2356624079 QOXMTTMJKLSLEJ-OTIODQELSA-N 498.748 7.971 30 1 JKEF C=C(C)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@]4(C)c5[nH]c6cccc(CC=C(C)C)c6c5C[C@H]4CC[C@]3(O)C2=C[C@H]1O 2356718748 FSJPEPBDGRAKLZ-NDDISVMESA-N 487.684 6.062 30 1 JKEF CCCC=CC=CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(OC(C)=O)C[C@@H](C)C[C@@H]3C=C1C)C2(C)C 2356746047 QMRKXLOQGULAJP-GBIVCVTKSA-N 482.661 6.296 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)[C@H]2CCC[C@H](C)C2)c1 2356753261 IGPVBCJYWAIGCI-WFIHMLKPSA-N 470.694 7.518 30 1 JKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]13O[C@]14[C@@H](O)C[C@@H]([C@@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)C[C@@H]1O[C@@]123 2356807463 XTWHHLLDFQALAM-FJSJYZFCSA-N 458.683 5.258 30 1 JKEF FC(F)(F)c1ccc(/N=C/C=C(/Nc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)cc1 16400077 HMTZIDZHYMGKOJ-VBHBRTPISA-N 468.828 8.233 30 1 JKEF CCCCN(CCc1ccc(OC)c(OC)c1)[C@@H](C)Cc1cc(OC)ccc1C#Cc1ccccc1 27723064 MWQGDOSEWQWPLX-VWLOTQADSA-N 485.668 6.388 30 1 JKEF CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccccc2s1 36126966 ZZPPQIWDRXQLSS-UHFFFAOYSA-N 497.814 10.231 30 1 JKEF CCCCCCCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1 36126979 PXWVXAFLZFNBGY-UHFFFAOYSA-N 476.682 8.122 30 1 JKEF 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493.611 5.795 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 101960088 MYIXYHPBBXTKHX-SJRKUWPCSA-N 475.585 6.167 30 1 JKEF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C/C(=N/Oc5ccc([N+](=O)[O-])cc5)C=C[C@]4(C)[C@H]3CC[C@]12C 169302498 BGJKMDMLSTVFBL-IBHXATBJSA-N 466.578 6.080 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12 255264328 SEPQFXPDIMVKKD-ORZUYXDASA-N 472.710 6.062 30 1 JKEF C[C@H](CC[C@@H]1O[C@]1(C)CO)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@@]12C 257403616 DDRCMNMGPGTECR-MBBQNNCFSA-N 456.711 6.439 30 1 JKEF endogenous,in-man FC(F)(F)Oc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Br 586910422 PCYZYQUDICZEOQ-HXUWFJFHSA-N 489.332 5.874 30 1 JKEF N#Cc1cc2nc(Cc3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)[nH]c2cc1C#N 587244269 NSYHMCHIDWFCJX-UHFFFAOYSA-N 495.542 6.258 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1OC[C@@H]1CCCCO1 587878386 APWIBDYYVHHJCA-FQEVSTJZSA-N 466.792 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n1cc2c(nc(NC(=O)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1 34800690 BAQIQAPZJHPHBG-UHFFFAOYSA-N 478.601 5.549 30 1 JKEF CCN(CC)CCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1 36185065 IQUAXGHQOLAFGK-QCKNELIISA-N 481.518 6.225 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)c1c(OC)cc(OC)cc1OC 36330891 DEDKAJSKQLONJR-SEYXRHQNSA-N 461.687 7.480 30 1 JKEF 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CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1ccc(B2OC(C)(C)C(C)(C)O2)s1 961745891 BSKSVGKZGZWPAS-HSZRJFAPSA-N 496.482 5.288 30 1 JKEF COc1cccc([C@@]2(CCCCCCC#N)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962698334 GUYZTRSOLSVLHX-LADGPHEKSA-N 478.486 5.560 30 1 JKEF CCCCCCCCC[C@]1(c2ccc(C3OCCO3)s2)NCCc2c(Cl)cc(Cl)cc21 963111715 RSHFBKUDFUHCOG-VWLOTQADSA-N 482.517 7.630 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1772637526 CWPYEBLTMJRXPM-JKCZJCPZSA-N 469.710 6.646 30 1 JKEF C[C@@H]1S/C(=N\N=C\c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N(c2ccc(O)cc2)C1=O 1857558871 VTNDBIGBTFJBHF-QKGSEUJVSA-N 474.973 6.052 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1ccc(O)cc1)=C1C(=O)O[C@@H](CO)C1=O 1857624429 MNNMCDOZYMPKIW-VWLOTQADSA-N 473.654 5.704 30 1 JKEF CCCCCC[C@H](C)C=C(C)C(=O)O[C@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O 2356334322 DJZXCCZVNHDZCQ-RBSBEOHCSA-N 478.585 5.889 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]23C(=C)CC[C@]3(C)[C@H](C)CC(=O)C=C(C)C(=O)O)[C@@]1(C)CCC(=O)O 2356566992 CHXUEUOZCWRHTH-CZENNHOTSA-N 482.661 6.759 30 1 JKEF CCCCCCCCC[C@H](O)C[C@@H]1C[C@H](O)CC(C)=CCC=CC[C@@H](CC(=O)O)CC(=O)O1 2356672522 MWPJFYSBLAWVBY-CXSMSNRLSA-N 466.659 5.708 30 1 JKEF C=CCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1 28704646 LCONSBRXPFJCFH-SFHVURJKSA-N 456.482 5.220 30 1 JKEF COc1ccc2c(c1)CC[C@@H](NC(=O)Nc1cccc3cnccc13)[C@H]2Cc1ccc(C#N)cc1 28959425 HVIMFCCKQDZURG-XTEPFMGCSA-N 462.553 5.578 30 1 JKEF OC(c1ccccc1)(c1ccccc1)C1(CCC#CCN2CCCCC2)SCCCS1 29393027 PHCXWLKZJCOXKF-UHFFFAOYSA-N 451.701 5.758 30 1 JKEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc(C)c2)cc1 38455240 FTQCYFZKKZBBDO-UHFFFAOYSA-N 489.663 5.586 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@H](Cc1cccs1)C1CCCCC1 58499157 ONJABMNQUFENNE-YVAKIUAWSA-N 473.082 8.326 30 1 JKEF CCOc1c(Br)cc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 73273626 FPIBHDWPIBGHRB-JYFOCSDGSA-N 472.335 5.985 30 1 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c2cn(Cc3ccccc3)nn2)c2ccc(Br)cc2)C(=O)c2ccccc21 299827566 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C/C(Nc1cc(Cl)cc(Cl)c1)=C1\C(=O)c2ccccc2[C@]12NCCc1c2c(C(C)C)nn1C 962920049 QKBQSUHMIGPLBS-ABSINIAXSA-N 481.427 5.822 30 1 JKEF CC(C)(C)OC(=O)N1[C@@H]([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)COC12CCCCC2 963183808 BSZDKYMSHNFUDV-OYUWMTPXSA-N 487.644 6.147 30 1 JKEF C/C=C1/[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772601813 ZUDSQPQMUVSUJX-UESWEDANSA-N 459.609 6.713 30 1 JKEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1 1857553216 ULGXLQZCGAJFKX-NNQPHQDASA-N 488.624 5.971 30 1 JKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCCO3)c2ccc(OCCC)cc21 1857632258 DRIIUPBZPZVHRK-UHFFFAOYSA-N 456.671 6.520 30 1 JKEF N#Cc1ccc(NC(=O)c2ccc(Sc3cccc(C(F)(F)F)c3)cc2)cc1C(F)(F)F 1857649730 IFOSWHFLYACART-UHFFFAOYSA-N 466.406 6.999 30 1 JKEF CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3C[C@@H](O)C(C(C)=O)=C[C@@]3(C)[C@@H](OC(=O)C[C@H](C)O)C[C@H]21 1911583911 LRXQRNMFQNUVGL-CGFJXJCISA-N 488.709 5.614 30 1 JKEF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]2[C@H](C)CC[C@@H](C)C(C)C)[C@@H]2C[C@@H]3O[C@@]34C[C@@H](O)CC(=O)[C@]4(C)[C@@H]12 2356307344 SISAKSXNVBECRL-PSVQMTTHSA-N 488.709 5.567 30 1 JKEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC=CC(O)(CC)CC)C[C@@H](O)C[C@H]1O 2356322950 DRYSPLCGYOPFPU-LXOZIDKMSA-N 456.711 6.651 30 1 JKEF C=C1CC[C@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C 2356478618 KYHNPYRBOLQIRD-OGXWCOPGSA-N 470.738 7.320 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)[C@H](O)C[C@@]34C)[C@H]12 2356631328 YTLCVRQYWKFDSE-ZHTUWTMOSA-N 458.727 5.968 30 1 JKEF CC1(C)CC[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@]6(C)CCC(=NO)C(C)(C)[C@@H]6CC[C@@]54C)[C@H]2[C@H]1OC3 2356701034 QXSNOJKVEVATLM-JLFCHQBESA-N 455.727 7.707 30 1 JKEF C/C(=C\CC/C=C(\C)CC/C=C(\C)CC[C@H]1SC1(C)C)CC/C=C(\C)CC[C@H]1OC1(C)C 5840373 FQVRTIUYKGARMY-LYINBSFCSA-N 458.796 9.744 30 1 JKEF N#Cc1cccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1 13437520 YRLQVFCFBBQNNQ-UHFFFAOYSA-N 458.562 5.215 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1 13554098 MNUNZZHRDOMTJY-YTTGMZPUSA-N 480.571 6.804 30 1 JKEF C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=C[C@@](C)(CCC=C(C)C)O2 14681539 HWWHMIIQSLYZAN-MUUNZHRXSA-N 462.542 6.437 30 1 JKEF biogenic Cc1ccc(C[C@@H](CC/N=C(/NCCCc2c[nH]cn2)NC2CCCCC2)c2ccccn2)cc1 26176301 YDOLMFMKLFDGQU-RUZDIDTESA-N 472.681 5.330 30 1 JKEF CC(=O)O[C@@H]1C=C2/C(=N/O)C[C@H]3[C@@H]4C[C@@H](C(C)=O)[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 28826376 SBKHEVXAVZDYFH-WQZGLANESA-N 499.736 7.215 30 1 JKEF CCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC 34801751 GJIKNAOMJVWUCN-RPBOFIJWSA-N 489.701 5.063 30 1 JKEF CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2ccc(F)cc2F)c2ccccc2)n1 36331345 IRAANEXZEZUGRY-RUZDIDTESA-N 483.607 6.392 30 1 JKEF CCCCCCCCCCCC[C@H](C)SC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 36349761 OHHALAJLLJEUTC-QHCPKHFHSA-N 477.755 9.575 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C(=O)CC[C@H](C)CO 38992991 ZIDPMOJLGOVEHH-DWJVCSPDSA-N 472.666 5.290 30 1 JKEF Cc1cc(C)c(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N(C)C)cc3)=C2)c(C)c1 38993436 XBRLJACVZXSHFU-UHFFFAOYSA-N 453.675 6.942 30 1 JKEF CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O 39205845 DBFXUHLRCRLMIU-QALRAOKXSA-N 462.674 7.043 30 1 JKEF CC(C)C[C@@H](C(=O)NC1(C#N)CC1)c1cccc(-c2cccc(-c3csc(N4CCNCC4)n3)c2)c1 82061820 GCBCPOAHUXXYQM-RUZDIDTESA-N 499.684 5.189 30 1 JKEF CCCCCCCCCCCCO[C@@H]1CCC[C@H]1CO[P@@](=O)(O)OCC[N+](C)(C)C 82154950 FJMWCRHTCJXPTD-XZOQPEGZSA-O 450.621 5.932 30 1 JKEF CCCCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCCCC)cc(O)c1C(=O)O 85916915 DFZZPAUFVUEAMV-UHFFFAOYSA-N 472.578 6.269 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCCC 86000347 MIXYSAWRFFFBTD-IHLOFXLRSA-N 454.824 9.891 30 1 JKEF endogenous,in-man CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 95575419 IZFVKACECLVZJH-YYEFMUMPSA-N 480.733 7.696 30 1 JKEF C=C1CCC[C@@]2(C)C[C@]3([C@@]45C[C@@]6(C)CCCC(=C)[C@@H]6CC4=C(C)C(=O)O5)OC(=O)C(C)=C3C[C@H]12 95911418 RBJDJJGMGHKQMI-CKRYVEOESA-N 462.630 6.523 30 1 JKEF biogenic,in-vitro CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCO 96176604 BQVQNODGAOXGKO-VWLOTQADSA-N 477.582 5.301 30 1 JKEF Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)s1 96176680 AAWRPDWUUCBLEA-SANMLTNESA-N 491.609 5.610 30 1 JKEF Cc1cc(/C(C[C@H](c2ccc(-c3cccc(C(=O)O)c3)cc2)c2ccccc2C)=N/O)ccn1 96273725 GZXVWGBFYAAUGQ-MFOJXTESSA-N 450.538 6.464 30 1 JKEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1cncc(C(=O)NC(C)C)c1 98185426 MLIBJYGNQWFFKE-UHFFFAOYSA-N 481.600 5.163 30 1 JKEF C[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@@]1(C)O 100782543 LEDUTIHVUWXGHW-FIFULGHASA-N 470.650 5.202 30 1 JKEF endogenous,in-man C=CCN1[C@H]2CC[C@H]3[C@H]1CC[C@H]2N3[C@H](c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1 103149640 YPSVUEGLGCEKOJ-APMFGMRCSA-N 485.672 5.276 30 1 JKEF Cn1c(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)nc(-c2ccccc2)c(C#N)c1=O 103295834 HTGOWMBAORAOJP-DEOSSOPVSA-N 465.944 5.328 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCC 136834626 HMRDZHFLWMCLGY-NOCHOARKSA-N 478.934 13.221 30 1 JKEF COc1cc(OCc2ccccn2)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc2cc[nH]c2c1 146297618 ZKOUORMEQBYWEC-NSJFVGFPSA-N 452.510 5.405 30 1 JKEF Cc1ccc(-c2nnc3n2CC[C@H](c2ccc(C#N)cc2)C3)cc1NC(=O)c1ccc(NC(C)C)nc1 150213192 MIZVKPUIQUXKFI-QFIPXVFZSA-N 491.599 5.323 30 1 JKEF C#CCN1CCC2=C(C1)c1c(OC(C)=O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 169343261 RHOMAJLMIKOEKK-HXUWFJFHSA-N 475.604 6.141 30 1 JKEF CCCCCCCCCCCCCCOC(=O)[C@H](C)CCCCCCCCCCCCCC 169622282 BLJKQQHRWXVVJB-SSEXGKCCSA-N 466.835 10.958 30 1 JKEF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(-c3ccccc3)cc2F)CC1 222603185 AEJZESLRASAKLQ-UHFFFAOYSA-N 464.381 5.240 30 1 JKEF CCCCCCCCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@H](C)[C@H](C)O)CN(C)[C@H]1C2 253632616 BTTWRGOABPRCMN-ZCVUSLQXSA-N 454.655 5.274 30 1 JKEF C[C@]12CCC(=O)C=C1C[C@@H](SC(=O)c1ccccc1)[C@@H]1[C@@H]2C=C[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253634008 MEURNVDZVZJVML-ZRIGBTMBSA-N 476.638 5.922 30 1 JKEF C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O 257540134 SFOQBXHAGFVBPZ-NGNLFGJKSA-N 472.710 5.603 30 1 JKEF endogenous,in-man CCOC(=O)c1cc(Br)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586911843 MPSKBPDBFBSPFA-OAQYLSRUSA-N 477.399 5.152 30 1 JKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(Br)ccc(Br)c2[nH]1 587089342 BANNWIWQZPBYMX-UHFFFAOYSA-N 493.949 6.013 30 1 JKEF C#CCN(Cc1nc2cc(OC)c(F)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587189872 DSJBINROQOHYSE-UHFFFAOYSA-N 455.489 5.095 30 1 JKEF CCCCCCC[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587525133 PWWYLXIPNVCZEW-JGCGQSQUSA-N 452.638 8.454 30 1 JKEF Nc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCc1ccccc1 587878347 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C[C@H]1[C@H](C)CC[C@]2(C)C[C@H](O)[C@]3(C)C(=C(O)C(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@H]12 2356520792 YZJCDGFQDGSYCC-KLYDVUTKSA-N 472.710 6.060 30 1 JKEF C=C(C)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@@H]1C)OCO3 2356551348 BCEYWQPTFUGMIJ-DFFLPILJSA-N 456.535 5.536 30 1 JKEF C=C[C@@H]1[C@H](O)C[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CC=CC(C)(C)O)[C@]3(C)CC[C@]23C[C@@]13CCC(=O)OC 2356628757 CSTWIVQIGXUJRC-OURBBAPVSA-N 472.710 6.069 30 1 JKEF C=C(C)[C@@H]1OC(=O)C[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@]5(O)CC[C@@]43CO5)[C@@H]12 2356670036 XVOHBMBYVJHVEX-YKJPKWHNSA-N 470.694 6.268 30 1 JKEF CCCCCCCC[C@@H](C=Cc1ccccc1)CC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N 2356677257 MBAZUAFJZIBZEM-AZGAKELHSA-N 493.696 6.150 30 1 JKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCc2ccc(O)cc2)C1=O 2356725824 UVYIMIFWRIPFRV-PXWFWOTJSA-N 463.618 5.561 30 1 JKEF 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5.498 30 1 JKEF CCCCCCC[C@@H](C)CCCCCCC[C@H](O)CC(=O)OCCCc1cc(O)c(O)c(OC)c1 2356667043 RVUOLUXECYIMSX-NOZRDPDXSA-N 494.713 7.061 30 1 JKEF C=C(C)[C@@H](O)CCC(=C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356781406 BCCJUVUGQJBZNJ-YOVQKNEVSA-N 454.695 6.239 30 1 JKEF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356790261 FJMDYVACPXWNJZ-DKFNYCTRSA-N 474.726 5.680 30 1 JKEF CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 3932215 UEWWFTNEVGRLNC-CDDDIGISSA-N 464.694 5.329 30 1 JKEF CN(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1ccnc1)C1CCCCC1 45497361 DIFPTFWNTBLXPM-UHFFFAOYSA-N 495.631 5.212 30 1 JKEF COc1nc(-c2ccc(Cl)cc2)c(Sc2ccc(Cl)cc2)c(-c2ccccc2)c1C#N 49110361 LDZPUKOKPUNFAR-UHFFFAOYSA-N 463.389 7.754 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)CC3=CC(=O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@H]12 70454183 VNOKAWVKCFUZGK-PUFFNIGPSA-N 456.711 6.319 30 1 JKEF biogenic,in-vitro C=CCN(C)c1nc(NCc2ccc(F)c(C(F)(F)F)c2)nc(Oc2ccc(OC)cc2)n1 82067220 UHFJCLCKEVTLFJ-UHFFFAOYSA-N 463.435 5.065 30 1 JKEF C=C(C)[C@H]1CCC2=C(CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@@]4(C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 100829621 GVBMRRFNKPJHKN-ZOQGTBMYSA-N 470.694 7.638 30 1 JKEF endogenous,in-man COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1 118357509 WIQYEODYQMLIJH-UHFFFAOYSA-N 496.554 5.089 30 1 JKEF CCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC[C@H](C)CCCCCC 138513742 LKKYOHFTNIQLDQ-CZNDPXEESA-N 464.907 12.831 30 1 JKEF CC(=O)C1=C(Oc2oc3c(c2C)C[C@]2(C)[C@@H](C)CCC[C@@H]2[C@@H]3O)C[C@H]2CCC[C@H](C)[C@@]2(C)C1 142375552 NZBIQFAHPKZEGM-WBPHEPMBSA-N 454.651 7.078 30 1 JKEF Cc1ccc(C(=O)N2CCC(F)(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(NC(C)C)nc1 150298457 NQIILMTUNYXUJC-UHFFFAOYSA-N 499.590 5.435 30 1 JKEF CC[C@]1(c2ccccc2)CC(=O)C([C@H]2C[C@@H](c3ccc(OC)cc3)Cc3ccccc32)=C(O)O1 169361597 PFSGBNUSFCAXMS-PVLHBDHTSA-N 454.566 6.573 30 1 JKEF COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1cccc(OC)c1O 473101719 KMIDXQOTGXFUDR-FBEBWZCGSA-N 477.513 5.082 30 1 JKEF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587141298 OFYRHYGGQQJYFY-SFHVURJKSA-N 488.894 5.312 30 1 JKEF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 587547489 LPTOOCBUEFIDHA-XLIONFOSSA-N 486.339 6.082 30 1 JKEF Cc1nn(C)cc1C(=O)c1c(C(F)(F)Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625623 IAYANBHIBCGDBJ-UHFFFAOYSA-N 459.724 5.767 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)cc2OCCC(F)(F)F)N1 587711197 WPXLWTLIGMNIID-FKIZINRSSA-N 471.292 5.589 30 1 JKEF CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891431 DOSJSQGICWCTBH-UHFFFAOYSA-N 460.279 5.391 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(COc2ccc(OC(=O)c3ccccc3)cc2)cc1 587905825 JYOLEFTVZXEHMC-UHFFFAOYSA-N 468.936 6.547 30 1 JKEF CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)Cn5cncn5)[C@@]4(C)CC[C@@H]32)C1 653748800 IOBOMVKQLIURMP-ZTFSMFBVSA-N 451.611 5.058 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)NOC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 653790885 AZOBXWBDPSINGK-JVRMVBBZSA-N 485.753 6.683 30 1 JKEF Cc1cccc([C@@]2([C@H]3CCC[C@H]3C(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963195713 VOCRIABWWJQWHH-QGLFWIBISA-N 450.582 5.863 30 1 JKEF C=CCOc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3ccc(Cl)nc3[n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c1ccc2c(c1)C(=O)C(C)=CC2=O)[C@@](C)(O)CCC=C(C)C 2356578680 APLJEPSIIBHUPN-PXJZQJOASA-N 466.618 6.100 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O)CO 2356590203 GUKOXUOJFUSHJH-PZUXTKEOSA-N 470.694 5.810 30 1 JKEF C[C@@H](CCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Oc1ccc(C#N)cc1F 198906572 BMWGPSRDIZDZKX-QFIPXVFZSA-N 458.577 5.503 30 3 JKEF CCOC(=O)CCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C#N)c1=O 1607838 NQJXTTSFYQHHSG-UHFFFAOYSA-N 456.329 5.099 30 1 JKEF N#CN/C(=N\Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3SCc3cccnc32)CC1 3950932 GFLATSMJZZMJPM-UHFFFAOYSA-N 487.032 5.260 30 1 JKEF CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1 43335216 PGCMLJLRSSQFMO-UHFFFAOYSA-N 478.618 6.247 30 1 JKEF CC(C)=CCC1=C(O[C@]2(CC=C(C)C)C(=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O 49070583 VJAAOWAHJDQBCD-PMERELPUSA-N 482.532 5.436 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(N(C)C)cc1 59786084 PYAFGMDQCGMELX-ZFNLZCDJSA-N 480.605 5.082 30 1 JKEF Cc1ccc(S(=O)(=O)OCC[C@@H]2OC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1 66258245 LNNWGMFFRUDIPG-MHZLTWQESA-N 477.626 5.353 30 1 JKEF CC(C)c1n[nH]c2c1[C@H](c1ccccc1OCC#N)N(c1ccc(-c3ccsc3)cc1)C2=O 96177135 HKPAJFOFYHKKOW-VWLOTQADSA-N 454.555 5.914 30 1 JKEF O=C(c1ccccc1-c1ccccc1)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O 96273646 SIXABWNYRGQGFY-OAQYLSRUSA-N 480.284 5.801 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1cccc(OC)c1)=C1\C(=O)O[C@@H](CO)C1=O 101515560 JJTRQPFRSASSFK-CZNAVJSXSA-N 487.681 6.007 30 1 JKEF CCC/C(=N\OCc1ccc(-c2ccccc2)cc1)[C@@H]1C(=O)C[C@@](C)(C2OCC(C)(C)CO2)OC1=O 102810285 RLJIMNMFOFOLMP-VPBXGUORSA-N 493.600 5.316 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 103866544 VMGSIYCCZUCDOM-ATKUWLIZSA-N 453.922 5.429 30 1 JKEF C=C(C)CN(CC)c1nc(NCCCCCCCCCCC)nc(Oc2ccc(OC)cc2)n1 104928247 KPECCGJDZFCXBN-UHFFFAOYSA-N 469.674 7.018 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCC 136869991 WZLMZCBBGZXFAP-ROJLCIKYSA-N 450.880 12.441 30 1 JKEF CC1(C)CC[C@]2(O)C(=O)C[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 199767562 HWGYKSIGKAXBBO-IXKACEMSSA-N 456.667 5.252 30 1 JKEF CC1(C)C=C[C@H]2/C(=C3\C(=O)c4cc(O)ccc4C4=C3C(=O)CC(C)(C)O4)C(=O)c3ccccc3[C@H]2O1 238730897 HAIXQRLEGGKAQF-HQKNVULKSA-N 482.532 5.283 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C(=O)O)[C@@H]12 255276195 WJPCOGDDODFKEN-XNDGNDBWSA-N 452.679 7.074 30 1 JKEF C=C(CCC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 261138805 MRGBTZMLAHZILP-JCNLHEQBSA-N 493.011 6.130 30 1 JKEF C=CCNC(=S)Nc1cc2c(cc1Oc1cc(C)cc(C)c1)[C@@H](Cc1ccccc1)C(=O)N2 473101624 KEYWPUBYVWQNCR-JOCHJYFZSA-N 457.599 5.847 30 1 JKEF C[C@]1([C@H](C#N)c2c(Cl)cccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325609 GFCTYAHWPYZIKR-OUPRXKBMSA-N 456.300 6.263 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587347200 ONDVENNUOUDRET-OGXMWTIWSA-N 487.571 6.509 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1[C@H](C#N)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 587388018 ZAQFYSZWHSKFBK-CYMKHNGSSA-N 488.672 5.991 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@@]5(CC(=O)c6cc(C)cc(N)c6O5)[C@@]4(C)CC[C@@H]32)C1 587402941 JDFOMMKUWKOQST-FRORFARUSA-N 491.628 5.355 30 1 JKEF CCCCCCCCCC1(CCCCCCCCC)CC(=O)c2ccc(O)c(CCC)c2O1 587489506 PADDDTMXLUIPFH-UHFFFAOYSA-N 458.727 9.330 30 1 JKEF O=C(c1ccc2c(c1)OCO2)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625291 AKRDSBANDKFOIR-UHFFFAOYSA-N 451.269 6.103 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2nc(C(F)(F)F)cc(Cl)c2c1 587891450 FIRWMHJICCPPLR-UHFFFAOYSA-N 489.683 6.063 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(-c3csc(-c4cccnc4)n3)cc2)cc1 587920921 OXXVGFVKNOBUJG-UHFFFAOYSA-N 479.004 7.601 30 1 JKEF CCCCCCCCOc1cc2nc(/C=C/C(=O)c3ccc(C)cc3)[nH]c2cc1Br 587969095 YZKYMCHKTRTWGR-BUHFOSPRSA-N 469.423 7.269 30 1 JKEF CCN(CCC#N)c1ccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(C)c1 962960518 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Cc1cc(C)cc([C@]2(C=O)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963011568 HMQBDEAGZARARL-UFHPHHKVSA-N 486.955 5.032 30 1 JKEF CCC[C@H](N1CCCC1)[C@@]1(c2ccc(C)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188078 AAFSKCXJLIAFGT-YKILCQELSA-N 463.669 6.626 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(F)cccc1Oc1ccc(Cl)cc1 963192137 QFEXCBAKFVDIDE-LITSAYRRSA-N 468.959 7.484 30 1 JKEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1ccccc1)c1sc(SC(C)C)c(C#N)c1N 963226294 HMJLBVIDLUVHQL-WINIVTDRSA-N 461.700 6.651 30 1 JKEF CCCCCCCCCCC[C@H](c1ccc(C(C)(C)C)cc1)c1c(O)c2ccccc2oc1=O 1772624090 QESZYKZLBGZZKX-RUZDIDTESA-N 462.674 8.849 30 1 JKEF Cc1cc(C#N)cc(C)c1Oc1[nH]c(=Nc2ccc(C#N)cc2C(F)(F)F)nc2sccc12 1857535110 CPILEEJJYUCSDC-UHFFFAOYSA-N 465.460 6.028 30 1 JKEF CC1=CC(=O)C=CC1=C(O)OCCCCCCCCCCCCCC[n+]1cccc2ccccc21 1857537775 DEQSDLIUPORSDR-UHFFFAOYSA-O 476.681 7.680 30 1 JKEF CN(C)CCCOc1ccc(CN=c2[nH]c3ccc(Oc4ccc(C#N)cc4)cc3s2)cc1 1857538251 KBKSPABMPPHQLG-UHFFFAOYSA-N 458.587 5.325 30 1 JKEF Cc1ccc2ncnc(Oc3ccccc3/C=C/C(=O)/C=C/c3c(Cl)cccc3Cl)c2c1 1857604642 PMSIPPVNSKUMCH-AQASXUMVSA-N 461.348 7.333 30 1 JKEF CCCCCCCCCC=CC=C(C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C[C@H](C)O)OC=C2C1=O 2356435928 TYZWBYXLNZVGMK-KMRXNPHXSA-N 470.606 5.579 30 1 JKEF C=C(C)[C@](C)(CC)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@]35CC[C@]12C 2356445598 HPJYNPREISZLFB-NAEZDRQJSA-N 482.837 9.849 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@](C)(O)CCC=C(C)C 2356545631 MENZHCLZBUOYLF-LLOTTWJLSA-N 456.667 6.174 30 1 JKEF CC(C)=N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(O)C[C@@H](C)CN[C@@H]6[C@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 2356564176 UFRPATVIMKTUDU-HHTUXMSFSA-N 468.726 5.746 30 1 JKEF C=C(C)[C@@H]1CCC2=C(C[C@H](C)C3=C([C@H](C)CCC=C(C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 2356663337 BMLQGBMROLYCPY-DUWVWAHVSA-N 468.678 7.724 30 1 JKEF CC1=C(O)C(=O)C[C@@H]2[C@@H]3CC[C@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C=O 2356738161 AKFATGQUBGJUCG-XEUUZZRXSA-N 470.650 6.116 30 1 JKEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1Br 19723340 FCMGZFIAJBWEBJ-BLAKKCAZSA-N 490.394 5.244 30 1 JKEF COc1ccc(C(=O)/C(Cc2ccc(SC)cc2)=C(\C(=O)O)c2ccc3nsnc3c2)cc1 29475753 GWLKGKWFFNSBNX-ATJXCDBQSA-N 476.579 5.386 30 1 JKEF O=C1C(Sc2cccc3ccccc23)=C(N(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 43020590 NFMZWHVVRAYCMF-UHFFFAOYSA-N 483.592 8.061 30 1 JKEF CCCCCCCOC(=O)N1C(C)=NC(C)=C(C(=O)OCC2CC2)[C@H]1c1ccccc1[N+](=O)[O-] 43274203 AAHFLGGRLCYNFM-HSZRJFAPSA-N 471.554 5.704 30 1 JKEF O=C(/C=C/c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 71340652 ZYNLHWCHBUPFHG-CCEZHUSRSA-N 487.308 7.761 30 1 JKEF COc1ccc(OC)c(CCNc2cncc(Oc3ccc(-c4ccc(C#N)cc4)cc3)n2)c1 82068518 NXLJPDSZMNNILL-UHFFFAOYSA-N 452.514 5.479 30 1 JKEF C=C1C[C@@]2(CC[C@@H]([C@H]3CC[C@@H]4CC[C@@H](O)C[C@]4(O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1 85547108 UGNZGPDBRWTZIR-KGHGEKGISA-N 496.776 7.195 30 1 JKEF biogenic,in-vitro CCc1nc(Cl)c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)[nH]1 95575751 WWXGBDHGUWCPMI-UHFFFAOYSA-N 467.715 5.665 30 1 JKEF C=C(CO)[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]23C)C[C@]12CCC(=O)O2 95586422 PTKAYKCPSSLLRH-ONJSUUFZSA-N 470.694 6.421 30 1 JKEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc4cc(C)ccc4nc3Cl)c2O)O1 95592962 OILGUQXPCXBJOY-RZFDLJBBSA-N 474.000 7.709 30 1 JKEF CCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 103296471 ISDHDETWWXDBOQ-XMMPIXPASA-N 472.582 5.687 30 1 JKEF CC(=O)O[C@H](C)[C@@]1(C(C)C)CC[C@H]([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)O1 137445595 YAASCCIEPREECM-PGEBCEBWSA-N 498.704 6.434 30 1 JKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc(Cl)cc2)[C@@]13C(=O)O 169373049 NWQLFPJDJXDFIF-DYAADDLFSA-N 485.020 5.812 30 1 JKEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N/O[C@H](C)CN1CCCCc2nc(C)c(C)cc21 195453703 PQCZLFZLWVVYDJ-ZLKAULBZSA-N 477.697 5.867 30 1 JKEF COC(OC)c1c(C(C)C)cc2c(c1C)C(=O)C(c1cc(C)c3cc(C(C)C)ccc(C)c1-3)=C2C 238771277 XODRAUOQOLFRIC-UHFFFAOYSA-N 470.653 8.382 30 1 JKEF C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@@H]2C(C)=CC[C@H](C(=C)C)[C@]2(C)CCC(=O)O)[C@@]1(C)CCC(=O)O 257547834 SYTWWAZKYVYTTQ-NKSMXNCRSA-N 470.694 7.826 30 1 JKEF endogenous,in-man CCCCCCCCOc1cc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2cc1Br 587071216 XLTODBXIVZVTQW-GOSISDBHSA-N 492.889 7.003 30 1 JKEF C#CCN(Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)OCC1c2ccccc2-c2ccccc21 587190625 LQDXWTQLFYVCFL-UHFFFAOYSA-N 487.462 5.269 30 1 JKEF FC(F)(F)c1cccc(Nc2c(-c3ccccc3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1 587625915 MPZVCLTYMXRZKP-UHFFFAOYSA-N 488.353 8.635 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(C(F)(F)F)ccc2N)(C(F)(F)F)N1 587710009 DPVVAUDVPOBQLD-ZKANADHPSA-N 471.214 5.529 30 1 JKEF Cc1cc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1CC(F)(F)F 587711714 YKIJZKVPXYMERA-WLRWDXFRSA-N 458.297 5.260 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)N1 587816992 GZTPCSPGGUZRSG-PILWCUEQSA-N 498.480 6.626 30 1 JKEF Cc1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587877095 UDJBVDKULJSUIE-UHFFFAOYSA-N 490.022 5.537 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 587883616 PGTJZDJJCXXMCU-UHFFFAOYSA-N 469.755 6.165 30 1 JKEF COc1cc2c(cc1OC)[C@](c1ccc(Br)cc1)(c1ccc(C#N)cc1)N(C)[C@H](C)C2 962622128 JFYNUARJENGADZ-WGDIFIGCSA-N 477.402 5.506 30 1 JKEF C[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700263 QJRVBGOGZDBUGU-RDJZCZTQSA-N 489.309 5.745 30 1 JKEF COc1ccc([C@@]2(CCc3cccc(Cl)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963191357 OHSBFPXYGHBPDD-ACHIHNKUSA-N 493.050 7.348 30 1 JKEF CCCCCC/C=C\c1ccc(S(=O)(=O)Nc2cccc(-c3csc(NC(C)=O)n3)c2)cc1 1772648759 PITLTBLBMRDVBF-NTMALXAHSA-N 483.659 6.553 30 1 JKEF CC(C)C[C@H]1C2=C(Oc3c(C(=O)C4CCCCC4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 1857652322 WCAGBHVDPBTUBZ-MRXNPFEDSA-N 468.590 5.841 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@H](CNC(=N)NC)C[C@]34CC[C@@H](CNC)C4)s2)s1 2356509333 LYRQATBNALYNJY-FMIMRNNVSA-N 496.746 5.197 30 1 JKEF C=C(C)C=Cc1ccc2[nH]cc(C3=C(OC)C(=O)C(c4c[nH]c5ccccc45)=C(OC)C3=O)c2c1 2356585803 CTZVPYADWNUQLM-UHFFFAOYSA-N 464.521 5.806 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)[C@@H](O)[C@@H](O)C[C@@]34C)[C@H]12 2356589711 PSAGZAKKBRJWQF-QRVLRSBISA-N 486.737 5.536 30 1 JKEF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)C5=C(C[C@H]4[C@]3(C)CC[C@H]2C1(C)C)C(=O)C(C)=CC5=O 2356621364 YYQBLOIIMKDVKD-UOAFDRJASA-N 452.635 5.992 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@@H]2C1(C)C)[C@]1(C)CC[C@]2(C)CC[C@H](C)[C@H](C)[C@H]2[C@@]1(C)CC3=O 2356660271 CXRAKVYKVUJFLI-XXKRIJQMSA-N 498.748 6.890 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2C4=C(CCC(C)(C)C4)C(=O)C[C@@]23C)C1(C)C 2356665358 CZKGQRJLWZNARM-YWUVGKKOSA-N 468.722 7.673 30 1 JKEF CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1 38146055 PSYRMGXEXVNZBN-AREMUKBSSA-N 489.660 5.579 30 3 JKEF CC(C)NCC[C@@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 28112505 DNLHZFKGAAHGFI-QHCPKHFHSA-N 495.454 6.825 30 1 JKEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N/O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21 34149077 INEWYSBMTXAZSW-RLQBDCDHSA-N 463.670 5.477 30 1 JKEF CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1 34801595 QHOIUYGROPIQLD-UHFFFAOYSA-N 462.659 7.085 30 1 JKEF CCCCCCCCCCCCNC(=O)CC[C@H](C)OC(=O)OCCCCCCCCCCCC 43523836 UXJBTIFMCHXNGV-NDEPHWFRSA-N 497.805 9.266 30 1 JKEF CCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 43617586 DECPGHIAODEBMS-OFVILXPXSA-N 460.659 6.555 30 1 JKEF COc1ccc(CNc2nc(Nc3cccc(C#N)c3)nc(Nc3cccc(C#N)c3)n2)cc1Cl 45334993 DBDGOSCGKAAPRV-UHFFFAOYSA-N 482.935 5.376 30 1 JKEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](COCc1ccc(Cl)cc1)[C@@]2(C)CCC1=CCOC1=O 53295527 PCYJSTVPVIEMSP-ZEJPXBKLSA-N 457.010 6.078 30 1 JKEF C=C/C(=C\C=C/C)n1c(=O)c(N(C(=O)Nc2ccc(Cl)cc2)C2=NCC(=C)S2)c(C)n1C 82052241 XRUSJGSTLVLRFZ-WOBUGMMBSA-N 469.998 5.407 30 1 JKEF C[C@]1(OC[C@@H]2CO2)c2ccccc2-c2c1c(C(F)(F)F)nc1ccc(Br)cc21 96907758 YDFIAVZWOHFZRY-YUNKPMOVSA-N 450.254 5.675 30 1 JKEF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2ccoc2)c2cccc(C#N)c2)cc1 101012340 MWISESQRCDFQRU-KAYWLYCHSA-N 451.570 5.530 30 1 JKEF Cc1ccc2oc(=O)c3c(c2c1)OC(N)=C(CC#N)[C@@H]3c1cc2ccccc2nc1Oc1ccccc1 101983923 HTZKMMYVGLTWTH-RUZDIDTESA-N 487.515 6.050 30 1 JKEF Cc1ccc(C(=O)/C=C/C2=C/C(=C/NC(C)(C)C)C(=O)c3ccc4c(C)cc(=O)oc4c32)cc1 102410740 LEIWUNZAXONZRV-AEWULRIBSA-N 453.538 5.701 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C(C)[C@@]23Cc2c(cc(-c4cccnc4)oc2=O)O3)[C@@]12CCC(=O)OC2 138682451 CJORFNNKBJQFSW-URPBTUBFSA-N 487.596 5.658 30 1 JKEF COCc1nnc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1 149357404 KYNYTWMWXQTYMC-UHFFFAOYSA-N 487.579 5.167 30 1 JKEF C/C(=C/[C@@H](C)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)CO 255211677 GBBUWIGIJOJOJB-AJODTSPZSA-N 470.738 6.877 30 1 JKEF N#Cc1nc(Cl)cc2nc(-c3cccc4cccc(-c5cccc6cccc(C(=O)O)c56)c34)[nH]c12 586883016 FDTJRAOECZWIDS-UHFFFAOYSA-N 474.907 6.822 30 1 JKEF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc(C#N)c(C(F)(F)F)cc3[nH]1)N2 587031101 LOJYQYFKTWPLSR-XVBMGZJVSA-N 463.510 5.580 30 1 JKEF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6cc(C#N)ccc6[nH]5)cc4)nc(O)c23)C1 587037295 CXITUAVPZIECPP-AWEZNQCLSA-N 451.555 5.994 30 1 JKEF Cc1ccc(NN=C(C(=O)Nc2ccccc2)c2cc3c4c(cccc4n2)CC3)c([N+](=O)[O-])c1 587211640 VHGSYSJSSZDVGF-UHFFFAOYSA-N 451.486 5.005 30 1 JKEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@@H]4[C@H]3CC[C@]21C)CC7 587212518 ASKCNVLLHYAINC-RNDFQKTMSA-N 451.610 6.061 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)/C(=C/c1ccccc1)C(=O)c1ccc(C(=O)O)cc12 587829953 ZDLQKVVQNKEMJS-BSUJDJOYSA-N 492.344 5.344 30 1 JKEF COCCSC1=C(C)C(=O)c2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587841340 AECQPRANGWGJCR-JCQPUDPBSA-N 476.411 5.216 30 1 JKEF CC(C)(C)c1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883817 ZEVXTCFRKGRULS-UHFFFAOYSA-N 450.409 6.668 30 1 JKEF CC(=O)/C=C/c1ccccc1Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894472 LNDLEEMWQRWNTL-CSKARUKUSA-N 496.365 6.237 30 1 JKEF N#C[C@H](C[C@@]1(c2ccccc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)c1cccc(Cl)c1 962674130 VLJLHBIOIIYLAV-XOHQIPOJSA-N 496.010 5.928 30 1 JKEF CCCCCCCCC[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922514 KARUGQYENQHGPQ-FIBWVYCGSA-N 488.628 6.563 30 1 JKEF N#CC[C@]1(c2cc(F)c(F)cc2Cl)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962950203 FETJMTUEDPBUJR-NRFANRHFSA-N 456.842 5.446 30 1 JKEF COc1ccc(F)cc1[C@]1(CC(C)(C)C(=O)O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197906 ULLAMJUJZGXKQO-SVEHJYQDSA-N 472.560 5.702 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1CNC(C)(C)C 1772580982 ZHZGNGJJVGACLT-DEOSSOPVSA-N 496.533 5.695 30 1 JKEF COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(OC)c(O)c3)c2)c(F)c1 1857642931 OJOVFSIMTIWQIA-BCFOUKGLSA-N 450.462 5.085 30 1 JKEF C=C([C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 2356308476 VWEHHIHNZFXYIU-FCUFGKRJSA-N 460.699 5.145 30 1 JKEF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CCC(=NO)C(C)(C)[C@@H]4CC[C@]23C)O1 2356341864 ZEZLUDTWEQFFOC-PQODASRFSA-N 473.742 7.210 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@H]21)C(=O)O 2356412493 RLFZYZCGNMPIGP-MOOLVTBUSA-N 468.678 6.787 30 1 JKEF CCCCCCC[C@@H](CC=CCCC(=O)N(C)CC(=CCl)CC(=O)CC(=O)OC)OC 2356455558 YLHIQMKJWXSOGP-QFIPXVFZSA-N 458.039 5.192 30 1 JKEF C=C[C@](C)(CCC=C(C)CCC=C(C)C(=O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 2356565538 ZMYIWCZPWCZTCD-ABYGYWHVSA-N 484.633 5.780 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]34C)[C@H]12 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483.033 5.605 30 1 JKEF C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)C[C@H]2O[C@@]12C 73351356 ZHBSMFWWAZGXHE-BMJWJMHVSA-N 458.727 6.207 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1ccc(F)cc1F 95582873 DLHYVZRIVIIPIK-UHFFFAOYSA-N 488.472 5.087 30 1 JKEF CCCCCCCCCCN(N=O)c1cccc(N(CCCCCCCCCC)N=O)c1[N+](=O)[O-] 95605593 JYUJVWXHVZCQEP-UHFFFAOYSA-N 491.677 8.852 30 1 JKEF C=C(C)[C@H]1C=C[C@H]2[C@]3(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)O)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 95910069 IFWUZPCVJHANEI-CFNYOJBDSA-N 468.678 7.270 30 1 JKEF biogenic,in-vitro O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1C(F)(F)F 103280252 XTLGUCLDVPYNGD-UHFFFAOYSA-N 498.645 6.351 30 1 JKEF CCCCCCCC[C@H](C)CCCCCCCCCCCCCCC[C@@H](C)CCCCCC 136837402 HUVXJQXWNWYIEV-LQJZCPKCSA-N 464.907 12.831 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCO)[C@@H]1O 169300861 CZCUPLUKLONVFF-RJRQLRLESA-N 460.699 5.313 30 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7.259 30 1 JKEF N#CCC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548197 SYPUOHGHWRPPLT-NFBKMPQASA-N 450.288 5.316 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]([C@@H]2CCC/C(=C\c3ccccc3)C2=O)(C(F)(F)F)N1 587709572 NPGDYGJWZLQXTD-KYXUUYBXSA-N 496.342 6.333 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\C(=O)c2ccccc2)(c2ccccc2)N1 587815416 MPVHYTYRKJBIRT-CKGNERJBSA-N 450.351 5.805 30 1 JKEF CC(C)N(C(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(C)C 587894186 UMXYEZFFMXVJSW-UHFFFAOYSA-N 463.380 5.102 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)cc(Cl)c2[nH]1 587962301 DGKZUTAHRFARHE-COZPLVFMSA-N 461.477 7.806 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc3nc(C)ccc3c2[nH]1 587965886 ZNYMEJFBXXWYKJ-COYHNKRGSA-N 457.662 7.356 30 1 JKEF COc1cc2c(cc1OC)[C@@](C)(Cc1ccc(C#N)cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670126 CFUJVJKHHKICJS-HHHXNRCGSA-N 494.513 5.751 30 1 JKEF N#CC[C@@]1(c2ccc(Br)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959062 PNHWNAKMIBGYLB-NRFANRHFSA-N 465.313 5.277 30 1 JKEF N#Cc1ccc([C@@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)c(-c2cnco2)c1 1772641543 QMMKGPRXXOVMFP-QFIPXVFZSA-N 464.403 5.120 30 1 JKEF COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(C)C)s1 1857553971 MUQILTNDZREPOA-BJKOFHAPSA-N 477.561 5.343 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)=CCC[C@@]1(C)O[C@@H]21 1857566707 UYNNVHGPXZDABT-CEAKVZOGSA-N 462.464 5.018 30 1 JKEF Cc1ccc2oc(=O)cc(CSc3nc(=NCc4ccccc4)c(C#N)c(-c4ccccc4)[nH]3)c2c1 1857592664 USLAXOHSOWXUCB-UHFFFAOYSA-N 490.588 5.756 30 1 JKEF C=C1[C@H]2[C@H](CO)C[C@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@]1(C)C1CCCC1)[C@]2(O)OC 2356355329 TUJGBAUPWJCFSQ-JVNIQAMJSA-N 490.640 5.277 30 1 JKEF CC1(C)CC(=C2C(=O)c3ccccc3C3=C2CCC(C)(C)O3)C2=C(O1)c1ccccc1C(=O)C2 2356585568 UMJLZSLOSXKJTC-UHFFFAOYSA-N 452.550 6.676 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356638155 TWKNDDJHVQUEJF-HYSLMNRLSA-N 458.727 5.968 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OC[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@H](C)[C@H]2C1 2356713770 RKZYIKOFJUIEIF-JGRKXTKWSA-N 494.801 7.975 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)CC(=O)C=C(C)CCC=C(C)[C@H](O)C[C@@H](O)C(C)(C)O)c1 2356737581 FCBZAFLSSSPAHC-KAYWLYCHSA-N 488.665 5.016 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)C3=CC=C4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C)C(C)C 2356737922 KYMRBBLOALEVRA-JJIANHBMSA-N 480.689 6.665 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C)C(C)C 2356791063 GJCOHAWJVGDSHL-NKOZNTDPSA-N 456.711 7.098 30 1 JKEF N#Cc1ccccc1NC(=O)[C@H]1SC(=Nc2ccccc2)C(c2nc3ccccc3s2)=C1N 263591419 JAKGRHVTTZSPQC-QFIPXVFZSA-N 467.579 5.322 30 3 JKEF CCCCCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2109567 IDQYKQGWGRJXIJ-MUUNZHRXSA-N 472.589 5.108 30 1 JKEF biogenic CC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H](c2ccc(F)cc2)/C1=C(\O)OC(C)C 19830820 BFASJJYSYMAMMB-KKKOCZFWSA-N 453.941 6.633 30 1 JKEF N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1 28389320 KUCIXFHIZYSMOM-UHFFFAOYSA-N 488.469 5.957 30 1 JKEF N#Cc1cnc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1 28952936 IJICIGXZTZGSSZ-LITSAYRRSA-N 460.581 5.574 30 1 JKEF CCCCCCCCc1ccc(CCCCCC[C@@H]2OC[C@@H](COP(=O)(O)O)O2)cc1 36184630 WIPCJMREODOQIJ-BJKOFHAPSA-N 456.560 5.933 30 1 JKEF CCCCCCCC/C=C/CCCCCC[C@H](C)C(=O)Nc1c(OC)cc(OC)cc1OC 36349514 DPVRTNOUGJYZGP-ZVQQDINOSA-N 461.687 7.934 30 1 JKEF CC1=NN(/C(C)=N\OC(=O)c2ccccc2F)[C@@H](c2ccccc2OCc2ccc(F)cc2)C1 40860358 YPXURGZYCZERND-DBWJSDGISA-N 463.484 5.857 30 1 JKEF CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)n1cc(CCCCCC)nn1 43589920 FYARUCRPYBFTLB-NXCFDTQHSA-N 453.712 5.747 30 1 JKEF CCCCCCCCCCCCCCCCNCCCNCCCNCCCCNCCCN 44406370 BEBRHYPWEKUKTQ-UHFFFAOYSA-N 483.874 5.735 30 1 JKEF N#Cc1ccc(-c2nc(Nc3cccc4c3C[C@@H](O)CC4)oc2-c2ccc(C(F)(F)F)cc2)cc1 53242975 KVUKMCYRADIGGS-NRFANRHFSA-N 475.470 6.492 30 1 JKEF C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2C2CC2)cc1)C(F)(F)F 64549656 ZHGJYPFTAUOXEU-DEOSSOPVSA-N 471.500 5.705 30 1 JKEF CCCCCCCCCC(=O)N(CCN(C)C)[C@H]1CCCC[C@@]12Cc1ccccc1C(=O)N2 72183372 GCJXHGXUNGNNBG-LBNVMWSVSA-N 455.687 5.185 30 1 JKEF C#CC(C)(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)[nH]c3)cc2)C(=O)O1 96178586 UNNIETXFEWYLRH-LGGPFLRQSA-N 454.570 5.890 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](O)C[C@@]34C)[C@H]12 119319483 YTLCVRQYWKFDSE-RPKGGFRHSA-N 458.727 5.968 30 1 JKEF in-man C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)CC(=O)O)CC[C@@]24C)C[C@]13CCC(=O)OC 238787881 NWUYJACIJALREE-JPLRECFQSA-N 498.748 7.972 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255224282 KWUXNWWMRBXQRC-BBBXVDCKSA-N 472.710 6.062 30 1 JKEF CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@]2(C)CC[C@H]2[C@H](C)C(=O)C=C[C@@]23C)/C1=C(\CCC=C(C)C)C(=O)O 255261081 QLCUYDZDEVNMIE-PSKFHVPASA-N 496.688 6.680 30 1 JKEF CCOc1ccc(/C=C\c2cc(-c3nc4cccc(C#N)c4[nH]3)c3cc(Br)ccc3n2)cc1 587002211 KPKUBILCWCOJRO-POHAHGRESA-N 495.380 6.981 30 1 JKEF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587086803 MEYNTCWIKXWXSW-SREVYHEPSA-N 476.289 6.484 30 1 JKEF C[C@@]1(c2cc3c(o2)C(=O)C(Br)=CC3=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323604 LNCRNXGEQVKINZ-YKSBVNFPSA-N 497.272 5.056 30 1 JKEF CC[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587497876 HHRZIFQYSHHMPU-OAHLLOKOSA-N 498.332 6.783 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(Br)cc2F)N1 587722340 YDRVXIIIGZVIOP-MLCYQJTMSA-N 456.128 5.181 30 1 JKEF CC(C)(C)OC(=O)n1ccc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888487 ITLBPSPIUSSKLB-UHFFFAOYSA-N 457.357 5.442 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccc(C(=O)OC)c2[nH]1 587961215 RYOFPHVATGGPSV-ZHACJKMWSA-N 468.726 9.100 30 1 JKEF CCOC(=O)N1C/C(=C\c2cn(C)c3ccccc23)C(=O)/C(=C/c2cn(C)c3ccccc23)C1 653702254 FTMNHVKERUUGAY-JFMUQQRKSA-N 453.542 5.178 30 1 JKEF COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4ccc[nH]4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 653845401 QJCWZURTLJLQQC-OSICKASQSA-N 471.553 5.831 30 1 JKEF Cc1cccc(NC(=O)CCCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1 653919303 VFGOWMALACJOJF-UHFFFAOYSA-N 463.606 7.107 30 1 JKEF N#CCCC1([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)CCCCC1 963018593 XCDCQMPKACXZLG-NOZRDPDXSA-N 490.003 6.268 30 1 JKEF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193193 LLHUEGSMVZKFQF-IXCJQBJRSA-N 486.541 6.418 30 1 JKEF CN1Cc2c(C3=CCN(C4CCC([C@@H](C#N)C(=O)O)CC4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772589685 JNWZEGSHCMDUCX-VBVCHWQCSA-N 499.590 5.191 30 1 JKEF O=C1C(=Cc2c(O)ccc3ccccc23)SC(=NCc2ccccc2)N1Cc1ccccc1 1857622117 FNBGJMIISSYRNC-UHFFFAOYSA-N 450.563 6.218 30 1 JKEF CO[C@@]1([C@H]2OC2(C)C)C[C@@H](C)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356475552 IIYJHDKFBYBPJV-BVRXMKOPSA-N 484.721 6.550 30 1 JKEF C=C(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356500577 YIDOUQUPENRJGV-SJDITASRSA-N 468.766 8.740 30 1 JKEF C=C1C=CC(CCC)=Cc2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC(=O)O)CC[C@@](C)(O)[C@@H](C1)S2 2356807056 AJDKITCLGCYCKZ-POBVKMQOSA-N 490.691 5.270 30 1 JKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#CCCc1ccccc1)c1ccc(C#N)cc1 13554079 CKADUCCMLBGQGD-SSEXGKCCSA-N 456.549 5.454 30 1 JKEF Cc1nc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)no1 13586349 PRUNDPIMQGIUFO-CQSZACIVSA-N 490.926 5.925 30 1 JKEF C=C1C2=CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@]1(C)C=CC(=O)C(C)(C)[C@H]1CC(=O)OC 13783557 CUJHOPQCBJBWQL-HBUGFUKZSA-N 452.547 5.127 30 1 JKEF biogenic CC(=O)NC(CCCC#CCC(Cl)(Cl)Cl)CCCC#CCC(Cl)(Cl)Cl 15273936 LRVUEDNFXURUBM-UHFFFAOYSA-N 468.079 6.359 30 1 JKEF biogenic COc1ccc(CCN(C)[C@H]2CCC[C@H]([C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC 36151665 GGMRORCMNUZGCM-JCAOREMYSA-N 494.676 5.872 30 1 JKEF 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QLFHDTVFRVKLCZ-BPEZACJDSA-N 472.710 5.291 30 1 JKEF C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255211705 GBRXPONFVLIBQZ-YOJQYFTNSA-N 484.765 7.568 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255258542 PFCVZKFJHRCLCC-MTYXOXLRSA-N 472.710 6.060 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CC[C@@H](O)[C@]4(C)C=O)[C@@H]3CC[C@@]12C 255261298 QOQBENNJNCTRTF-XYULNCHCSA-N 454.695 6.693 30 1 JKEF CC1(C)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]23C)[C@H](O)O1 255287993 ZWXPNDUTGNVQEU-XJAUXZBBSA-N 470.694 6.062 30 1 JKEF C=CCC[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334123 XKUWTKYLIZXKFV-UKILVPOCSA-N 456.435 6.771 30 1 JKEF N#C[C@@H](c1ccc(F)cc1)c1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587508785 QPRIHGFVJBGOKP-LXANVCGNSA-N 487.574 7.269 30 1 JKEF O=C(c1ccc2c(c1)OCCO2)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626011 PFIOMKZWNIWYPH-UHFFFAOYSA-N 483.286 6.227 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(C(F)(F)F)c(C#N)cc23)N1 587715744 SBCUSZNAOUYUDV-UGZDLDLSSA-N 452.249 5.584 30 1 JKEF CC(C)CCCCCCCCCCCCCCCCCc1nc2nc(C#N)c(C#N)nc2[nH]1 587957094 GFQJGXPABRUXMD-UHFFFAOYSA-N 450.675 7.536 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(F)c(F)c(F)c2[nH]1 587963028 ZLUAFFYQPRGEBV-MDZDMXLPSA-N 464.660 9.731 30 1 JKEF C[C@H]1COC2=C1C(=O)[C@]1(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)c1c2ccc2c1CCCC2(C)C 962729707 JOQRPUWVFNFAMS-QKMYBKPUSA-N 495.541 5.150 30 1 JKEF CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@@]2(C)C(=O)C3=C(O[C@@H](C(C)(C)O)C3)[C@@]1(C(=O)C(C)C)C2=O 2356337548 WSKJZPUOPKLDDO-AUDWMBAJSA-N 498.704 6.299 30 1 JKEF C=C(C)[C@H]1[C@H]2C[C@@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C)[C@H]13)C(=O)O2 2356339999 FBKSKAJRUZAKSW-NTMRUXCJSA-N 452.679 6.748 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H](CNCc4ccccc4)CC34CCCC4)s2)s1 2356355911 IVOBWKDBNKZNOW-NOZRDPDXSA-N 487.734 7.797 30 1 JKEF C[C@@]12CCC[C@H]3C[C@@]4(O1)[C@H]1C[C@@H](Cc5ccc(O)cc5CC#C[C@@H]4[C@@H](N)[C@H]32)CC2(CCCC2)C1 2356364335 VWJXZVBZSUAZPR-NXBXKYHLSA-N 459.674 5.762 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356407276 VZHVGVFBXPWUHU-FZOLFQNDSA-N 456.711 6.176 30 1 JKEF CCCCCCCCOC(=O)[C@H](C)CCC[C@H](C)[C@@H](O)CCC(C)=CCC(=O)[C@H](C)CC 2356672332 FYGCQLMWUXKLRM-RAKSCHNQSA-N 452.720 7.425 30 1 JKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C(=O)[C@@H]3C[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@]3(O)CC[C@]12C)C(C)C 2356721936 TYWVGHJFBRRSAC-VYFCAKKTSA-N 486.737 6.134 30 1 JKEF C=CC[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 13583039 AACDNRIQRJRWIQ-YSDWTVKESA-N 484.681 5.201 30 1 JKEF CC(C)(C)c1cc2c(cc1SC1=C(O)O[C@@](CCc3ccccc3)(c3ccccc3)CC1=O)CCC2 26168327 XWXHMEOOZHJJMY-JGCGQSQUSA-N 498.688 7.810 30 1 JKEF C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C(F)(F)F)c1 40893682 JZCYMNRFKOYDOR-UHFFFAOYSA-N 466.399 5.915 30 1 JKEF CCCCCCCCSc1nc(Cc2cn(Cc3ccc(C(=O)NCC4CC4)cc3)cn2)c[nH]1 43260935 MPOMZNLPJFZKFW-UHFFFAOYSA-N 479.694 5.838 30 1 JKEF CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)o1 45498136 VIYOOPQBSQTYFU-UHFFFAOYSA-N 486.790 6.913 30 1 JKEF COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCc2c[nH]c3ccccc23)N[C@@H]1c1cccc(F)c1 66156839 SBUZUGFWAYAYQE-MUUNZHRXSA-N 496.586 5.499 30 1 JKEF COC(=O)[C@@]1(C)C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4[C@@]3(C)CC[C@@]2(C)[C@](C)(O)C1 84154096 MHNISCKQPOFKLG-IFUWMICHSA-N 494.672 6.147 30 1 JKEF biogenic,in-vitro C[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@@]1(C)O 100782549 LEDUTIHVUWXGHW-ACEDCLBLSA-N 470.650 5.202 30 1 JKEF endogenous,in-man Cc1ccc(N/C(=N\C#N)N2CCN(C(=O)Nc3ccc(Cl)cc3)C[C@@H]2C(C)C)c2cccnc12 101613870 REJOSGQPYAHAMN-HSZRJFAPSA-N 490.011 5.320 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(OC)c(OC)c1 101923261 USDDFEDOOFRVJN-NEVHGBPWSA-N 467.949 5.732 30 1 JKEF N#Cc1cc(C(F)(F)F)ccc1N1CCC(N(c2ccc(Cl)cc2)c2cccnc2)CC1 103303289 VWJAPQXRZIFGME-UHFFFAOYSA-N 456.899 6.433 30 1 JKEF CCCCCCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2cc(OC)c(OC)c(=O)c-2c1O 169712544 NADFWOVJEUUUDK-UHFFFAOYSA-N 498.616 7.009 30 1 JKEF C=C(C)[C@H](O)CC[C@@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H](Cc3c(O)c(C)c(C)oc3=O)C(=C)CC[C@H]21 238774259 UCNIKIQFSZAFQI-GJQLGVMZSA-N 486.649 5.542 30 1 JKEF C[C@H]([C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)[C@H]1O[C@@H]1[C@H]1OC1(C)C 255196651 AQUMMBMETGRMAU-FIIZHBJKSA-N 454.695 6.742 30 1 JKEF C=CCN(c1nc(NC[C@H]2CC[C@H]3C[C@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 299881148 NMEUENCFUHVJOA-TYBLODHISA-N 491.680 6.482 30 1 JKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1 587118310 LMKDXKUUGRQQIW-UHFFFAOYSA-N 495.143 5.821 30 1 JKEF C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@H]3CC[C@]12C)-c1ccccc1C7=O 587208269 ULOXJPCDDDXERW-MVZSDVECSA-N 499.654 7.754 30 1 JKEF CCCc1c(O)ccc2c1O[C@@](c1cc(C#N)c(=O)n(C3CCCCC3)c1)(c1ccccc1O)CC2=O 587489281 TXEJVSGSFLODMB-PMERELPUSA-N 498.579 5.498 30 1 JKEF COc1cccc(C=O)c1OCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883254 CONPHMOALOROJL-UHFFFAOYSA-N 482.363 5.104 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)cc(Br)c2[nH]1 587962542 FPXPMJOYOSJDPA-HHZLVXLISA-N 485.510 7.570 30 1 JKEF COc1cc2c(cc1OC)[C@@](c1ccc(C#N)cc1)(c1ccc(CN3CC=CC3)cc1)N(C)[C@@H](C)C2 962643767 XXEXLNULECANQU-WKRVVKTRSA-N 479.624 5.116 30 1 JKEF CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962954719 JNVMZBWAUSPXLB-XMMPIXPASA-N 469.503 5.430 30 1 JKEF CC1(C)OB(c2c[nH]c([C@]3(C(Cl)(Cl)Cl)c4ccc(F)cc4C[C@H]4CCCN43)c2)OC1(C)C 963093643 ANCGWXIAIXLJAG-VGSWGCGISA-N 499.650 5.087 30 1 JKEF CN(C)C=NC(=O)c1cc([C@]2(c3ccc(C(C)(C)C)cc3)NCCc3c(Cl)cc(Cl)cc32)c[nH]1 963103584 FXOPYRWBAUMZAJ-MHZLTWQESA-N 497.470 5.787 30 1 JKEF CC(/C=C(\O)c1ccccc1)=N\N=C1\c2cc(Br)ccc2-n2c1nc1ccccc1c2=O 1772649031 LRYNMWZRTNZSEW-UGKKDGFFSA-N 485.341 5.274 30 1 JKEF Nc1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1 1857562212 QSRGLVLILVIFQH-UHFFFAOYSA-N 486.387 5.568 30 1 JKEF C[C@](O)(COc1cccc(C(F)(F)C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 1857574144 AZWLQRXEYBYJHP-INIZCTEOSA-N 457.317 5.128 30 1 JKEF Fc1cc(F)cc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4cc(F)cc(F)c4)c3)cc2)c1 1857585542 WJPRLSZXFLCDMK-IHXWQEJPSA-N 462.450 6.802 30 1 JKEF CC(C)[C@@H](C)[C@H](C)[C@H](O)[C@@]1(C)O[C@@]12CC[C@H]1[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356339388 KHOOKSRYAUCBMV-MVXYYUADSA-N 460.743 6.453 30 1 JKEF CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C(C(C)=O)[C@@H](C(=O)O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]12 2356387367 QOMDKLJZJHBJPR-NGBRRADYSA-N 472.666 6.203 30 1 JKEF CC(C)=CCC[C@]1(C)Oc2cc(O)c(C(=O)C=Cc3ccccc3)c3c2[C@H]2C[C@@](C)(CC[C@@H]21)O3 2356510833 NKBUISMJNXPLNL-RQVLXEGUSA-N 458.598 7.221 30 1 JKEF C=C(C)[C@H](CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356536789 CFCDWJUKFDUOGZ-BEEJLILCSA-N 496.820 9.232 30 1 JKEF COC(=O)C[C@@H]1C(C)(C)C(OC)=C2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356546856 SZANLFHIYLPDJA-LJPQJMPOSA-N 482.573 5.079 30 1 JKEF C=C(C)[C@H](CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356613926 CICLDUBYMAFDQJ-KYSNWXOYSA-N 454.783 8.661 30 1 JKEF CC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O 2356616707 DBFXUHLRCRLMIU-SQTPBVNVSA-N 462.674 7.043 30 1 JKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1O 2356713706 PQHHACVODVIEQU-BIIFVRMDSA-N 472.710 5.290 30 1 JKEF N#Cc1cccc(C2=C[C@@H](N(CCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1 13685093 VTYHUUVATIQVFT-DEOSSOPVSA-N 469.416 6.041 30 1 JKEF 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466.794 9.259 30 1 JKEF biogenic C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 257398943 CQYNGKPLHGNVHC-PIAWFRKUSA-N 472.710 6.060 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@@]24C)C[C@]13CCC(=O)O 299825931 MAITVHFALUQPDB-AYSRVQKSSA-N 472.710 6.613 30 1 JKEF CCCc1c(O)ccc2c1O[C@](C)([C@H]1CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587482445 OCKSEKFGMKKTOU-JPSSZPTMSA-N 490.684 7.217 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(OC)=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587524310 LXXZGBOOYIZLHN-NGQVCNFZSA-N 480.645 6.489 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc([N+](=O)[O-])cnc2[nH]1 587961999 WGHWQZKIQLABNF-KTKRTIGZSA-N 456.675 8.616 30 1 JKEF CCCCCCCCOc1ccc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1 961779717 VBDNFFOJDCIWFX-LJAQVGFWSA-N 492.704 7.667 30 1 JKEF COc1ccc2c(c1OC)[C@](C[C@@H](C#N)c1ccc(C(C)C)cc1)(c1ccc(F)cc1)N(C)[C@H](C)C2 962640873 XDWJOXDBHKGZPF-DLHNHZGJSA-N 486.631 6.784 30 1 JKEF CC1(C)CC(=O)/C(=C/Nc2ccc(OC(F)(F)F)cc2)[C@@]2(C1)NCCc1c(C(=O)O)cccc12 963131068 MDUMOYOXUHEMCB-BKVHRCCISA-N 474.479 5.010 30 1 JKEF O=C(/C=C/c1cccnc1)c1ccc(NCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1 1857561477 QRUFDGCZABFGAB-LFYBBSHMSA-N 463.463 5.248 30 1 JKEF COc1ccc(C(=Cc2ccc(OC)c(F)c2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1857621817 CBMOMEMTMFGSPY-UHFFFAOYSA-N 452.478 5.292 30 1 JKEF COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@](C)(CC#N)[C@H](C(C)(C)C(C)=O)CC[C@@]3(C)[C@]1(C)CC2 1857645646 ZWQNMAPTNPGKEH-SRACOBAWSA-N 497.720 6.539 30 1 JKEF COC(=O)[C@]1(O)C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)C=C[C@@H](C)C(C)C)C1=O 2356336192 ICVWSINXYBAOLU-JLHVCJGFSA-N 456.667 5.743 30 1 JKEF C=C1[C@H](C)CO[C@@]12C[C@@H](C)[C@@H]1[C@@H](C[C@@]3(C)[C@@H]4CC[C@H]5[C@@](C)(C(=O)O)[C@@H](O)CC[C@@]56C[C@]46CC[C@]13C)O2 2356339827 YCCIEQLSDVGOIO-ZYKRDMOFSA-N 498.704 5.805 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5C[C@@H]6C[C@@H]7C[C@H](O)[C@H](O)C[C@H]7[C@]6(CC3)[C@@]5(C)N4)=CC(C)=C2C1 2356354584 MZIMVJUCPNOZPN-RIYIBXAYSA-N 491.760 6.464 30 1 JKEF CC(C)=C[C@H]1C[C@@H]([C@@H]2CC=C3[C@]2(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]32C)C(=O)O1 2356397571 FITROTRTPMWLFI-ITWHGISVSA-N 466.662 5.805 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C(=O)C([C@@H]3CC[C@H]([C@H](C)C=CCC(C)C)[C@]3(C)CC=O)=C[C@@H]3O[C@@]32C1 2356472907 MOTBFRCTSPJREK-CPGMTCKGSA-N 470.650 5.615 30 1 JKEF C=C1[C@H]2CC=C3[C@H](CC[C@]4(C)[C@H]([C@H](C)CC[C@](C)(CC)C(=C)C)CC[C@]34C)[C@]2(C)CC[C@H]1O 2356505054 PTAQCVKZNGUTHH-CWFIZLIXSA-N 452.767 8.891 30 1 JKEF CC(=O)O[C@@H](C[C@@]1(C)OC1(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356539905 FOOICJVUXQJOTQ-ZCNKZLTJSA-N 484.677 5.407 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OCc1ccc2c(c1O)C=CC(=CCl)CO2 2356594780 ZOPPMWXXWVZRMD-UHFFFAOYSA-N 477.085 8.445 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@](C)(O)CCCC(C)C 2356684690 WDDRMCUVHMBDRI-LLOTTWJLSA-N 458.683 6.253 30 1 JKEF CC1=C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32c2ccc([nH]2)C1=O 2356718469 XJNCIAFVQZHWHH-QMJBMJTOSA-N 493.651 6.028 30 1 JKEF C=C(C)[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@H](O)[C@@H](O)C[C@@]54C)[C@@]3(C)CC[C@]2(C(=O)O)C1 2356727867 UCJOSVVGTKUARD-VWBKDABOSA-N 472.710 6.060 30 1 JKEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(OC(F)(F)F)cc1 36381510 KOPCIFXZCOLPTQ-UHFFFAOYSA-N 484.455 5.741 30 3 JKEF N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(Cl)cc3)C2=O)cc1 5582251 ITSQNWRVOSZRMQ-QOMWVZHYSA-N 479.971 5.808 30 1 JKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(CC)(CC)OCc2ccsc2)c1 13589233 FYLCPVBRDIIJIF-ZRDIBKRKSA-N 467.719 7.330 30 1 JKEF C=CCCC/C=C(/C)CC1=C[C@H]2[C@H]3[C@H](C)C[C@H]4[C@@H]([C@@H]3C=C(CO)C[C@H]2C1=O)C4(C(C)=O)C(C)=O 27304424 ABLKAXPJAZKGIO-KZJLMJGTSA-N 464.646 5.426 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)[C@H](C)C=O 40895414 ZLINFWYHFGTJCG-AMQIDSHUSA-N 468.722 7.083 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1c(Cl)cccc1Cl 40972350 HMTXDKNOQUPZBM-UPCLLVRISA-N 456.369 5.918 30 1 JKEF CCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O 43860804 GTDNJVCQKKOHOA-VWLOTQADSA-N 484.589 6.639 30 1 JKEF CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1CCc1ccccc1 44031762 MZAPQJSUWNFJNE-CNEOBQFESA-N 485.709 6.237 30 1 JKEF COc1cc([C@H]2/C(=C/c3ccccc3)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC 84616184 UJJOYDMEQPOYLJ-QRKROWPFSA-N 476.525 5.150 30 1 JKEF CCC/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)[C@H]2CCC[C@H](C)C2)c1 85625127 IGPVBCJYWAIGCI-AUQUCVGISA-N 470.694 7.518 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCC 86000334 QJKICUPQKNEBFJ-KYJUHHDHSA-N 454.824 9.891 30 1 JKEF endogenous,in-man N#Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)c1 95584069 LRIDCQGURCPDHC-UHFFFAOYSA-N 452.495 5.085 30 1 JKEF O=C(C[n+]1ccn([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c1)c1ccc(O)cc1 96915766 SESPTLCYGRSDJB-PMERELPUSA-O 459.525 5.901 30 1 JKEF O=C1CCCCCCCCCC[C@@]2(CCCO1)N=N/C(=N/c1ccccc1Br)S2 103201149 AUBGTPVSUPJWAA-KEPZKYLNSA-N 480.472 7.570 30 1 JKEF N#Cc1c(Br)c(C(F)(F)F)n(COC(=O)c2ccccc2)c1-c1ccc(Cl)cc1 103215519 NKZNEMKCAOELGW-UHFFFAOYSA-N 483.671 6.276 30 1 JKEF CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)[C@@H]21 299811042 PDQHAJKBOILQIS-OUNWYDDGSA-N 472.054 5.541 30 1 JKEF O=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2cc(Br)ccc2o1 473151255 OQKNVNRQKIADDM-VQHVLOKHSA-N 498.194 6.190 30 1 JKEF N#Cc1cccc2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c12 587220537 CVFIEXRSNBCIKW-MUUNZHRXSA-N 470.532 6.063 30 1 JKEF Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CSc2ccccc2)cc1 587625507 IWWCWLTVSZHANQ-UHFFFAOYSA-N 469.425 8.304 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCc2ccccc2)c1[N+](=O)[O-] 587878230 SEFVKKYNLCQRJL-UHFFFAOYSA-N 469.324 5.191 30 1 JKEF COc1cc(OC)c2[nH]c(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)nc2c1 587965258 QNZRRIBUANKKCR-UCBFMKAXSA-N 452.639 6.517 30 1 JKEF C=CC[C@@]1(c2ccc(F)cc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963011260 FVECVQIEEIJYIX-UFHPHHKVSA-N 488.946 5.932 30 1 JKEF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@]2(CCc1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1 963097114 FIVWJWNIMUYDSM-DWXRJYCRSA-N 479.439 6.557 30 1 JKEF COc1cc2c(cc1OC)[C@@](CC#N)(c1ccccc1C(F)(F)F)N(C(=O)c1ccccc1N)CC2 963148879 CGUDTMINSBMTDD-AREMUKBSSA-N 495.501 5.161 30 1 JKEF Cc1cccc(C(=O)C[C@@]2(c3ccccc3O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963183143 APMAKISVIXLKHW-NYDCQLBNSA-N 472.588 6.340 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1cccc(F)c1)c1cccc(CN2CCC2)c1 963194896 UOUBNYXXBIMBGK-SAIUNTKASA-N 487.622 6.446 30 1 JKEF Cc1nn(-c2ccc(C#N)cc2)c(Oc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c1[N+](=O)[O-] 1772599805 KZHPBZCJJLNLJP-UHFFFAOYSA-N 481.428 5.204 30 1 JKEF COc1cc(Nc2ncccc2/N=C/c2nc3ccc(Cl)cc3s2)cc(OC)c1OC 1772622632 MZQVROGXHZDNNQ-BRJLIKDPSA-N 454.939 5.865 30 1 JKEF Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2cc3cnccc3s2)n1 1857575814 UWGGOJHRAMGQCH-UHFFFAOYSA-N 466.595 5.841 30 1 JKEF CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2cc(Cl)c3scc(-c4ccccc4C)c3c2)cc1 1857640214 FADOGGGPIRBGHD-NRFANRHFSA-N 499.039 6.972 30 1 JKEF C=C1[C@H]2CC[C@@]3([C@H](OC(=O)C(C)=CC)C[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]3C2)[C@@H]1OC(C)=O 2356400068 OVQZREXPGSSAST-UGTLYNBJSA-N 458.595 5.070 30 1 JKEF CC(=O)O[C@@H]1CCC2=C(C(=O)C[C@@H]3[C@]2(C)CC[C@]2(C)[C@@H]4CC(C)(C)CC[C@@]4(C)CC[C@@]32C)C1(C)C 2356418003 UFEYYRUHVVSPMK-ROJBDMCHSA-N 482.749 8.063 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](CCCC(=O)OC)OC 2356435906 SGIYSLQIHDWJGE-PMERELPUSA-N 482.834 10.337 30 1 JKEF CCCCCCCCC=CC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)C(=O)O[C@@H](CC(C)C)NC=O 2356504419 QOIHYGGWGMHZII-WKAQUBQDSA-N 493.729 6.863 30 1 JKEF C[C@@H]1CN=C([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@]2(C1)O[C@H]2C 2356614402 SRGGAOPAJJPYRZ-BATYVYRRSA-N 455.683 5.460 30 1 JKEF C=C1CC[C@]2(C)C(C)(C)[C@H](OC(=O)C(C)=CC)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 2356629547 IOPRWFZXNNJKTN-FNXLTKCDSA-N 478.629 6.849 30 1 JKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356712318 YXSNMSCMEXMDCO-JRYOCZOGSA-N 482.793 9.152 30 1 JKEF C=C1CC[C@]2(C)CC[C@](C)(C(=O)O)C[C@H]2[C@]1(C)CCc1c(C)ccc2c(C)c(O)c(O)cc12 2356753459 ZMBNMIOJXQJKNU-DAUHHZGYSA-N 450.619 7.054 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=NCCC(C)C)C=C(NCCC(C)C)C1=O 2356803786 XKSITPSJHORSIH-IFBHYZRISA-N 482.753 7.577 30 1 JKEF COc1ccc([C@@](C#N)(CC#CCNCc2cc3ccccc3c3ccccc23)C(C)C)cc1OC 13556972 OOWWFWADLYZIJG-JGCGQSQUSA-N 476.620 6.611 30 1 JKEF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(Cl)[S@@](=O)CCc1ccccc1 27895085 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470.009 5.767 30 1 JKEF CC[C@@H](CC#N)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 103248043 SLIFMHCUSYOOKV-KWLZBDKBSA-N 473.400 6.224 30 1 JKEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CCc1c-2ccc(Cl)c1Cl 116871898 XCEJCUSUGFIQIE-ZVHZXABRSA-N 477.329 5.219 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCCCC[C@H](C)CCCCCC 169622755 YOEVTEBJCBSOBR-SAIUNTKASA-N 464.907 12.831 30 1 JKEF CC(CCN1CCCCc2nc(C)c(C)cc21)=NO[C@H](C)CN1CCCc2nc(C)c(C)cc21 254045078 CWWWDOXXCMHMKO-JOCHJYFZSA-N 463.670 5.477 30 1 JKEF C/C(=C\CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)CO 255246755 NMCAFQWJQYPXBS-CZWKRMBVSA-N 456.711 6.631 30 1 JKEF CON=C(C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2 299853136 GKCPXKOQTZKODK-UXGSMYPISA-N 491.651 5.375 30 1 JKEF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(C#N)cc(Br)c2[nH]1 587032737 BCOMMCZABCYQGM-OAHLLOKOSA-N 453.365 5.683 30 1 JKEF O=C1C[C@@H](c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)CN1Cc1ccc(F)cc1F 587147894 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CCCCCCCCCCCC[C@H](C)OC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 36349846 AURSGHSGYZTDLL-DEOSSOPVSA-N 495.770 7.918 30 1 JKEF Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C#N)c2)n1 38157803 HTJYQFNFGMOXCX-UHFFFAOYSA-N 499.367 5.473 30 1 JKEF Cc1ccc(NC(=O)c2c(NC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c(C#N)c3n2CCC3)cc1 45254707 HVAQFTDVUMZWOH-HXUWFJFHSA-N 468.601 5.807 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@H]3[C@]4(C)CC[C@H]([C@H](C)Cc5cc(C)co5)[C@@]4(C)CC[C@]34C[C@]4(CCC(=O)O)[C@H]12 49054935 GHKXTBCFVSTLGB-VVYDSIJPSA-N 480.645 6.342 30 1 JKEF CCCCCCCCOc1cc(O)c(C2=N[C@@](C)(C(=O)O)CS2)cc1OCCCCCCCC 49881488 AANHYCLKSJAZFO-HHHXNRCGSA-N 493.710 7.208 30 1 JKEF CCO/N=C(\C)C1=C(O)C[C@@H](c2ccc([C@H]3CC(=O)C(/C(C)=N/OCC)=C(O)C3)cc2)CC1=O 58506200 TZJISDQRHZKOQH-DUUYEPBRSA-N 468.550 5.029 30 1 JKEF CC1=C2C[C@@]34[C@H]5C=C[C@@]6(CC#CC[C@@]3(C)[C@]2(CC1)[C@H](C)CC41CCCC1)[C@@H](CCCO)CC[C@@]61CN51 85551937 NAVANUXIGBWTBA-RAXWXIMBSA-N 485.756 7.039 30 1 JKEF biogenic,in-vitro 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1 JKEF CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC2CCN(C)CC2)cc1 169340452 BURXMNUXNLNGMJ-UHFFFAOYSA-N 459.715 7.798 30 1 JKEF CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721304 NOHRRGVZVNHOCC-KLZLXOCPSA-N 494.639 5.621 30 1 JKEF Cc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1 299841397 ZPJFQXGRTOLYPS-MXWIWYRXSA-N 482.535 6.563 30 1 JKEF Cc1cc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc2c(C)n1 586978686 BKNRGYVVEBHSSM-UHFFFAOYSA-N 454.759 6.104 30 1 JKEF CCCCCCCCOc1cc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2cc1Br 587262403 RJPUQSKDYHPLSF-UHFFFAOYSA-N 484.394 6.681 30 1 JKEF CCCCCCCCCCC[C@]1(CC(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348266 GUWQRKKWRSNJDZ-XRKRLSELSA-N 484.608 7.113 30 1 JKEF Cc1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 587631376 KNGOWVJCVMWGHX-UHFFFAOYSA-N 473.939 5.704 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2cccc(C(F)(F)F)c2)(C(F)(F)F)N1 587712640 PWLCNWDCBLVLGG-MGNBDDOMSA-N 498.236 6.172 30 1 JKEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1O 587877749 UGSDTPFWDKQVKL-UHFFFAOYSA-N 469.206 5.469 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(N(c2ccccc2)c2ccc(Br)cc2)cc1 587906847 VQBYWANIJBUUCM-UHFFFAOYSA-N 488.812 7.981 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cncc([N+](=O)[O-])c2[nH]1 587958181 BIKLSAKAFDPUBM-MDZDMXLPSA-N 456.675 8.616 30 1 JKEF C[C@@]1(c2ccc(NC=C3C(=O)c4ccccc4C3=O)cc2)c2c(F)cccc2C[C@@H]2CCCN21 963104497 HYJQXPQUHNABPN-KCWXNJEJSA-N 452.529 5.485 30 1 JKEF CCCCCCCCCCCC[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411547 BZEONGWHFYMQPP-IZLXSDGUSA-N 488.672 7.672 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC(C)C)c2)cc1 1772598260 NCLNWQUEXDPBNS-MHZLTWQESA-N 475.654 6.567 30 1 JKEF C=C(C)C(=C)CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O 1772602661 RKPUBRWKVODFQF-NEAGZGJDSA-N 498.704 5.860 30 1 JKEF CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc(-c4ccc(C#N)cc4)o3)CCCC(C)(C)[C@@H]1CC2 1857608970 KSTNMHMOTXNCHZ-RBTNQOKQSA-N 457.574 6.201 30 1 JKEF CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3C[C@@H](O)C(C(C)=O)=C[C@@]3(C)[C@@H](OC(=O)C[C@@H](C)O)C[C@H]21 1911583912 LRXQRNMFQNUVGL-RQCGHRPKSA-N 488.709 5.614 30 1 JKEF C=C1C(=O)O[C@@H]2CC([C@H](C)CC[C@H](C)OC(=O)[C@](OC)(c3ccccc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c1ccc(N/C(=N/c2ccccc2)c2ccc(Cl)cc2)cc1)C(C)C 1853221 OAQKHGYOGDTWHT-UHFFFAOYSA-N 450.026 7.028 30 1 JKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc6c(c5)OCO6)CC[C@]4(C)[C@H]3CC[C@]12C 13760847 UTUWQXKLGHFFGR-JRTRSXJXSA-N 462.630 5.746 30 1 JKEF N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3ccccc3c2)cc1 28381272 MYXJOIPCBNSUJF-UHFFFAOYSA-N 454.533 6.212 30 1 JKEF COc1ccc([C@@](C#N)(CCCNC2CCN(CCc3ccccc3)CC2)C(C)C)cc1OC 28462312 KNNLCSIKFQPSEX-GDLZYMKVSA-N 463.666 5.198 30 1 JKEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3O[C@H](c4ccc(Cl)cc4)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 40762711 OUERHMRETHDITM-VYLNTNCQSA-N 473.009 5.377 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+]12CCC(CC1)CC2 43072062 UFLWGUIQAMWZSF-UHFFFAOYSA-O 460.660 7.232 30 1 JKEF CCCCCCCCCCCC1=C(C)C(=O)[C@](C)(CN2c3ccccc3[C@]3(O)CCO[C@H]23)C1=O 44032240 HDTYEVYBMAUGKU-YTCPBCGMSA-N 467.650 5.836 30 1 JKEF CCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCS 44430709 FMDSDVFKSHLNNS-UHFFFAOYSA-O 499.914 8.711 30 1 JKEF COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CC(C)C)N[C@@H]1c1cccc(C(F)(F)F)c1 66113540 DGLPNOOSWZMZEH-JOCHJYFZSA-N 459.512 5.311 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4[C@@H](CC[C@H](O)C4(C)C)C3=CC[C@]12C)C(C)C 95099090 LIVBXKAVLWBDCR-PDYCUTJYSA-N 470.694 6.147 30 1 JKEF biogenic,in-vitro COc1ccccc1Nc1ns/c(=N\C(S)=N\c2ccc(Cl)cc2)n1-c1ccccc1OC 100948994 OIVHSJKCSKQLEU-VYIQYICTSA-N 498.033 5.866 30 1 JKEF O=C1CCCC2=C1[C@H](c1cn(-c3ccccc3)nc1-c1cccs1)CC(=O)N2c1ccc(F)cc1 103212000 FFYUDWSPSHCITM-NRFANRHFSA-N 483.568 6.268 30 1 JKEF O=C1C(Cl)=C(N(C(=O)c2cccc(Cl)c2)C(=O)c2cccc(Cl)c2)C(=O)c2ccccc21 147610155 SKFYRQOCVYGFLQ-UHFFFAOYSA-N 484.722 5.806 30 1 JKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C 238745284 SFEUTIOWNUGQMZ-FULWPREJSA-N 468.766 8.596 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 238752113 HHLUYOCZBUYSBO-BVYYIBRMSA-N 468.678 6.189 30 1 JKEF C=C[C@@](C)(CC/C=C(\C)CC/C=C(/C)C(=O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 238780846 ZMYIWCZPWCZTCD-TUZNSICASA-N 484.633 5.780 30 1 JKEF N#Cc1ccccc1SCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 586965479 YPANAXVDXGFZID-UHFFFAOYSA-N 452.461 5.998 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2cc1Br 587097378 KDHOLPMEGNIKQL-UHFFFAOYSA-N 487.335 7.890 30 1 JKEF N#CCc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337435 ODNOJIXOAXQSTI-POURPWNDSA-N 475.475 5.444 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C(F)(F)F)ccc2N)(C(F)(F)F)N1 587710002 DPVVAUDVPOBQLD-BCTVWOGZSA-N 471.214 5.529 30 1 JKEF CCCCCCCCCCCC[C@@H]1CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587819014 GGMFJSBOSZZUSX-HWHXTQLESA-N 452.496 8.039 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1Cl 587879568 UZRIZPOZVFVKQG-UHFFFAOYSA-N 489.742 6.058 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cc(C(=O)O)c3ccc(Cl)c(C)c3n2)c1 587905468 WDFXJSLPEIRVDR-UHFFFAOYSA-N 462.332 6.624 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1 587965795 XZQBQJXFZRYOBQ-XKEJGBKOSA-N 470.679 5.903 30 1 JKEF CCCCCCCc1ccc([C@@]2(c3cccc(C)n3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1 962632463 JPCGZCVFCLCLAS-GPNASLBKSA-N 486.700 7.088 30 1 JKEF N#C[C@H](c1ccc(Cl)cc1)[C@]1(Cc2ccccc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21 962676340 YXEQLMNLZJDBSM-XUEBXJBISA-N 496.010 5.732 30 1 JKEF CCCCCCCc1ccc([C@]2(c3cnccc3C)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962908240 UPASYFZKIJYWPS-LITSAYRRSA-N 460.593 5.933 30 1 JKEF CSc1ccccc1[C@]1(c2ccc(Cl)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963195949 PQGPSEZNVGVEKT-JDXGNMNLSA-N 481.064 7.477 30 1 JKEF CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc4ccccc4c3)c(C#N)c2)cc1 1772583322 GGLKVPFQQXRTDO-UHFFFAOYSA-N 456.527 5.214 30 1 JKEF COc1cccc(C)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857560573 QTQLBIPFABIRED-UHFFFAOYSA-N 477.511 5.454 30 1 JKEF CCCCCCCC[C@@H](C=Cc1cccc(CC=O)c1)CC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356296101 KJDSKDWUKKVZLP-RPLLCQBOSA-N 463.642 6.246 30 1 JKEF CC1(C)C=CC2=C(O1)c1ccccc1C(=O)C2=C1C(=O)c2ccccc2[C@@H]2OC(C)(C)C=C[C@@H]12 2356544798 DNOMGXGLPNEWEP-IDISGSTGSA-N 450.534 6.174 30 1 JKEF O=S(=O)(O)/C(=N/c1cccc(Cc2ccccc2)c1)Nc1cccc(Cc2ccccc2)c1 1649346 DVFLSZFAZYLCFW-UHFFFAOYSA-N 456.567 5.856 30 1 JKEF CCCCC#CCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 26726618 PFXLDPGFSGFXRS-UHFFFAOYSA-N 451.950 5.580 30 1 JKEF C/C(=N\OC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3 29041287 WZPJVJBPNASYEY-WCMJOSRZSA-N 469.589 5.267 30 1 JKEF C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O)[C@@]1(C)CCC(=O)O 34014229 SYTWWAZKYVYTTQ-SUAVODKESA-N 470.694 7.826 30 1 JKEF in-vitro Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCCCC5)c(C)cc34)sc2c1 40979707 QSKOLVKPDLINDM-UHFFFAOYSA-N 471.630 6.331 30 1 JKEF CCCCCCCCCCCCOC(=O)[C@@H](CO)NC(=O)CCCCCCCCCCC 43273927 ZLMHEVGSKRMZLE-RUZDIDTESA-N 455.724 6.849 30 1 JKEF FC(F)(F)C(=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1 44181552 AWAAHPSSWBWJFH-UHFFFAOYSA-N 492.356 8.497 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)OC 45384701 QGMNGBBHZJEWEZ-SHNDVQAASA-N 484.721 7.438 30 1 JKEF CCCCCCCC[C@H](O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 49775510 WVVBOYLUIZSAQG-CYPWOGTMSA-N 467.738 7.035 30 1 JKEF CCCCCCCCCCCCCCCCc1cc[nH]c1/C=C1\N=C(c2ccc[nH]2)C=C1OC 72107308 UUJCDMUEPCDJBO-FAJYDZGRSA-N 463.710 8.741 30 1 JKEF Cc1ccc(Nc2ccccc2C(=O)Oc2ccc(/N=C/c3ccc(Br)cc3)cc2)c(C)c1 73224299 QJZUGGRWKFCXRU-UXHLAJHPSA-N 499.408 7.779 30 1 JKEF Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc21 84739686 WJQJDVYBDSWCTL-FYWRMAATSA-N 498.504 7.499 30 1 JKEF C=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 85547217 RHPXNORWIVZZQP-PXTVJTMPSA-N 468.766 8.369 30 1 JKEF biogenic,in-vitro N#C[C@H](C(=O)NCc1cccc(-c2nccs2)c1)c1nc2ccccc2nc1N1CCCCCC1 95584661 LDYMEBZENWPKAJ-NRFANRHFSA-N 482.613 5.057 30 1 JKEF CC1=C2[C@H]3OC(=O)[C@]4(C[C@@H](c5ccc([N+](=O)[O-])cc5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906661 XXTFDWMOTKSAKI-MOYXZHAHSA-N 486.524 5.014 30 1 JKEF CC(C)[C@@]12C=C[C@](C)(CC1)[C@@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)[C@@H]12 137874851 UQBIIFRBSKXGKM-HPFXLTLRSA-N 472.054 5.685 30 1 JKEF N#Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(Nc3cccnc3)nc2c1 144321398 SEIXCWMPGZMRBO-UHFFFAOYSA-N 490.398 5.269 30 1 JKEF CCN(CC)c1ccc(CS[C@H]2CC(=O)C=C3CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]4[C@]32C)cc1 169302431 VFWYQAIIVNFLPD-QXUMGSNFSA-N 479.730 6.846 30 1 JKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3 255191810 ABZNYECDEMYHLM-ANKIZNTJSA-N 484.765 8.021 30 1 JKEF CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccccc1Br)N[C@H]2c1ccccc1Br 299811420 NNKOSJBIXDZSQJ-OXKOOJOMSA-N 492.255 6.406 30 1 JKEF O=C(O)/C(Cc1ccc(Cl)c([N+](=O)[O-])c1)=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299839128 QFMBTFZTVRRTML-OEAKJJBVSA-N 485.736 5.774 30 1 JKEF 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485.466 7.519 30 1 JKEF CCCCCCCCOc1cc2nc(C3CCC(OC[C@H](C)OC)CC3)[nH]c2cc1Br 587951584 HKWFRAJVHJBYLQ-HDYDNRTBSA-N 495.502 7.142 30 1 JKEF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2nc(C#N)c(C#N)nc2[nH]1 587958156 BDZDYBSNANJAHE-RCHUDCCISA-N 454.622 6.951 30 1 JKEF O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cc4)C3=O)o2)c1 653714251 IGUZRZFEUOEFRL-HVSIYQNKSA-N 484.508 6.593 30 1 JKEF Cc1c(F)ccc2c1[C@@]1(NCC2)C(NCCc2c[nH]c3ccccc23)=C(Cl)C(=O)c2ccccc21 962148076 QOWYIOAGSOLBMR-GDLZYMKVSA-N 485.990 5.484 30 1 JKEF CC(C)(C)C1=C[C@]2(c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)[C@@H](C(C)(C)C)C(=O)C1=O 962631870 LAFAQIUBUDBODX-MWFUSFPTSA-N 470.657 5.415 30 1 JKEF N#Cc1ccc([C@]2(c3cccnc3Cl)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962950903 DVACTOQOCDTIII-VWLOTQADSA-N 483.921 5.569 30 1 JKEF O=C1/C(=C/c2ccc(F)cc2)[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962953543 JAPYVSXPVKUGKW-FSFYKJEYSA-N 493.500 6.019 30 1 JKEF CC1(C)COC(CCCC[C@@]2(c3cccc(C#N)c3)c3ccc(F)cc3C[C@@H]3CCCN32)OC1 963098603 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C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@@H]2CC=C3C[C@H](OC(C)=O)CC[C@@]3(C)C2=O)[C@]1(C)CCO)C(C)C 2356805420 ZSNXXOGJKDJFFH-VPFPMDSYSA-N 488.709 5.638 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCCCC=CCCCCCCCCC[C@H](O)C#CC#CCO 2356836498 LBCSXKWGKYAKJQ-JSOSNVBQSA-N 468.722 6.475 30 1 JKEF CCN(CC)C[C@@H](O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 8667461 JOXDTDCSDZLTSL-HXUWFJFHSA-N 495.660 5.168 30 1 JKEF C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3C(F)(F)F)C(=O)CCC2)cc1 13587292 UXDGDQYUYBHVLZ-OAHLLOKOSA-N 455.480 5.227 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@H]3[C@@H](C)SCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 26720134 FCVBMDNXQPPSEE-VKGDGCDHSA-N 462.740 6.190 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 38310060 MEWOXIZAAMEXQJ-MJTQBLGMSA-N 456.711 6.176 30 1 JKEF C=C[C@@]1(C)COC(=O)[C@]12O[C@@]1(c3ccccc3)[C@@H]3C(C)=CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]3[C@H]1C2=O 49792840 HPOOJUSGIAKESV-DPWIXMIVSA-N 474.641 6.180 30 1 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C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(C)(C)O)[C@]4(CCC(=O)O)C[C@]34CC[C@]12C 2356762411 XKNFVOLVUYNREE-LIKZFGAXSA-N 486.781 8.260 30 1 JKEF N#Cc1cccc(NC(=O)Nc2ccccc2CCN2CCC(Cc3ccc(F)cc3)CC2)c1 13475809 MRUIMWWIINYUKF-UHFFFAOYSA-N 456.565 5.839 30 1 JKEF C=CCN(C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1 13519697 ZHDHSBKTLRLUCQ-UHFFFAOYSA-N 459.453 6.783 30 1 JKEF in-vitro O=C(O)/C=N/O[C@H](c1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1)C1CCCCC1 13557823 JKMUDUIJMZQRDW-NRDUTDNZSA-N 485.005 6.751 30 1 JKEF CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3noc(O)n3)cc2)CC1 14175519 LAFMAFCLPZXIFM-UHFFFAOYSA-N 484.685 5.825 30 1 JKEF O=C1C=CC2(Oc3cccc4cccc(c34)O2)c2cccc(OCc3ccc(Br)cc3)c21 26577341 JMTHDFLTOCETLQ-UHFFFAOYSA-N 485.333 6.558 30 1 JKEF CCNCc1cc(Nc2cc(C(F)(F)F)nc(/N=C(\N)Nc3ccc(Cl)cc3)n2)ccc1OC 28255701 IDRHWDCMYDJDOM-UHFFFAOYSA-N 493.921 5.069 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2OC(=O)C(=C)[C@@H]2CC(C)C)C[C@@H](O)[C@H](C)[C@@H]1O 37865415 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endogenous,in-man CCCC[C@H](Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1)C(=O)NC1CCCCCCC1 299851445 GKMRUKHJUPQSIA-SANMLTNESA-N 477.601 5.657 30 1 JKEF N#Cc1nc2nc(CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]c2nc1C#N 586971099 UDQDJZDBMLMGBT-UHFFFAOYSA-N 472.577 5.364 30 1 JKEF C[C@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330613 ODJABAXHYRIUAH-IFMALSPDSA-N 484.367 6.843 30 1 JKEF O=C1c2ccc(O)cc2O[C@@](/C=N/Nc2ccccc2)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587331629 DWPJOHVNJUPKFX-SMKLISICSA-N 452.485 5.884 30 1 JKEF COc1ccc([C@]2(c3ccc(CC#N)s3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587376861 QJGMOWFXFRIIRC-IXCJQBJRSA-N 485.536 5.970 30 1 JKEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603556 NMKJYXSAMCDRIA-ARINEISQSA-N 482.576 6.299 30 1 JKEF C=CCNC(=S)n1nc(-c2ccc(N(CCCC)CCCC)cc2O)c2ccccc2c1=O 587665774 NVRNRYDUIVFIJL-UHFFFAOYSA-N 464.635 5.084 30 1 JKEF C=CCOc1c(Br)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587676915 ITIQVBKJKQIDIZ-JEOXALJRSA-N 485.191 5.548 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=Nc3ccc(N(C)C)cc3)c3ccccc32)N1 587757450 UZMZRYNTTVJOFP-CBZJRKILSA-N 490.420 6.123 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1noc(-c2cccc(Cl)c2)n1 587879483 QNRJEQLHGXYQSZ-UHFFFAOYSA-N 496.781 6.074 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@]2(C(=O)O)CCCN2C(=O)OC(C)(C)C)cc1 587906013 PAHFTVHPWIYAKN-SANMLTNESA-N 469.965 5.145 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)c(Cl)nc2[nH]1 587962589 GXKPYJOAVWHKEA-NXUKGLDXSA-N 462.465 7.201 30 1 JKEF COc1ccc([C@@H](C[C@]2(c3ccc(Cl)cc3)NCCc3c(C(=O)O)cccc32)C(C#N)C#N)cc1 963118638 GLAXBVARLLFLOF-LEAFIULHSA-N 485.971 5.273 30 1 JKEF CN1CCc2c(Br)cccc2[C@@]1(c1ccc(C#N)cc1)c1ccc(C2OCCO2)cc1 963278992 DJCRVZYVMJVWRP-AREMUKBSSA-N 475.386 5.146 30 1 JKEF C/C(=C\C(=O)C[C@@H](C)[C@@H]1CC=C2C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(=O)O 1857633611 AFWQAQIBFUCSBW-QMNQXNEXSA-N 454.651 6.109 30 1 JKEF CC(C)C[C@@H]1C2=C(Oc3c(C(=O)C4CCCC4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 1857655134 HXAYDIYGEOAELE-HNNXBMFYSA-N 454.563 5.451 30 1 JKEF COc1cc(-c2cc(/C=C/C(=O)c3ccccc3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC 1857766569 RXKVXSQXSGWKLI-CCEZHUSRSA-N 491.547 5.985 30 1 JKEF COC1=C(OC)C(=O)C(CC=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O 2356312784 KMBWCXAUPFWDKK-VXKWHMMOSA-N 460.699 7.735 30 1 JKEF CCCCCCC[C@@H](CCC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N)Cc1ccc(O)cc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c2ccccc2Oc2ccccc21 1913782 SBEKNMRJAREYDQ-UHFFFAOYSA-N 465.684 5.864 30 1 JKEF COc1cc(CCCN(CCc2ccc(Cl)cc2)/C(S)=N/CCc2ccccc2)ccc1O 13487704 OFSYBQJRNFLWHW-UHFFFAOYSA-N 483.077 6.060 30 1 JKEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Br)c1 19727365 OIBDWVGGRILUIR-BLAKKCAZSA-N 490.394 5.244 30 1 JKEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=CCc2c(OC(C)=O)ccc(OC(C)=O)c2C1 28253765 QVTQITKVBODDRD-DTOLVWKLSA-N 494.628 6.206 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(OC)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1 28897666 WWGFSMUKANMFED-QGZVFWFLSA-N 467.525 5.733 30 1 JKEF CCCCCCCCCCCC[C@@H](C)OC(=O)C(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C 36331557 YYJWBBIPTKYPHD-RUZDIDTESA-N 487.769 9.141 30 1 JKEF C#C[C@]1(OC)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 40712748 JDWCKOQKHQHXFI-GUPISEOJSA-N 453.630 5.858 30 1 JKEF CC1=NN(/C(C)=N\OC(=O)c2ccccc2F)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)C1 40880144 ZLORORMZGWAXPF-NYFJFQCHSA-N 463.484 5.857 30 1 JKEF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3ccc(C#N)cc3)n2)C1 82158949 CVFMSTVZYYKOEC-HDICACEKSA-N 493.533 5.446 30 1 JKEF C=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccc([N+](=O)[O-])cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O 96927612 JAOQPQBKVHUSFX-GBHVHTSSSA-N 465.546 5.437 30 1 JKEF N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1cc2ccccc2nc1Sc1ccccc1 103181088 QJZIYYXASMERRP-UHFFFAOYSA-N 487.613 6.925 30 1 JKEF CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1csc2ccccc12 103245880 QVFRDTPGJWUAAE-NDEPHWFRSA-N 456.586 6.598 30 1 JKEF C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc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c1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 586949575 ZFOFMPQNEZCLNR-UHFFFAOYSA-N 456.449 5.230 30 1 JKEF CCCCCCCCOc1cc2nc(CSc3ncccc3C(=O)O)[nH]c2cc1Br 586967343 UTMIJQJWASFPEA-UHFFFAOYSA-N 492.439 6.450 30 1 JKEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587087835 WDZZCUFTIQURCC-UHFFFAOYSA-N 464.618 5.317 30 1 JKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6c(C)ccc7c6c(c5C[C@@H]4[C@H]3CC[C@@]21C)-c1ccccc1C7=O 587101107 JVUIHQDYNFUDJT-NXBHMOFVSA-N 499.654 6.911 30 1 JKEF CCCCCCCC(=O)NCCCc1nc2cc(Br)c(Br)cc2[nH]1 587228331 ODUZBCKXPLRSHU-UHFFFAOYSA-N 459.226 5.497 30 1 JKEF CCCCCCCCCC1(CCCCCCCCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600272 NNTIIEXBLHRTGY-GDLZYMKVSA-N 494.716 9.374 30 1 JKEF COc1ccc(C(=O)c2c(C(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1OC 587625297 AMAQXCDLZZJFCC-UHFFFAOYSA-N 467.312 6.391 30 1 JKEF C#CCOc1c(CC=C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587799326 RTACADRVZTUWNF-IQMFZBJNSA-N 458.371 5.351 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C\c1ccccc1)C(=O)c1ccc(C(=O)O)cc12 587825980 JAAWMZBXQIZHIO-GGTGDCEBSA-N 492.344 5.344 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CNc2ccc(Cl)cc2)cc1 587885346 ZIYPGYXNWOVBTN-UHFFFAOYSA-N 485.798 5.652 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 587906616 NWZXTJATBCWRAL-UHFFFAOYSA-N 463.762 6.568 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc2c1C1(CCN(C(=O)OCc3ccccc3)CC1)CN2 587910956 BFPOBIUZGVMCFV-UHFFFAOYSA-N 486.999 5.844 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(S)nc3sc4c(c3c2=O)CCCC4)cc1 587921355 WQHJERDTQAKVLD-UHFFFAOYSA-N 479.026 5.677 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)c(F)c(F)c2[nH]1 587963491 YEFCOYKVHXERQO-QBFIEURXSA-N 463.012 7.431 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12C[C@@H](c1ccccc1O)Oc1ccccc12 963194549 NNNWTOKZRJYPFA-RDAHNBDFSA-N 458.561 6.283 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CC(=O)c1ccc(Br)cc1)C(F)F 963197270 SISNWHVLKWRELG-OZXSUGGESA-N 495.367 6.305 30 1 JKEF Cc1cc(C#N)cc(C)c1Oc1[nH]c(=Nc2ccc(C#N)c(C(F)(F)F)c2)nc2sccc12 1857605747 NQQWIUAKWMCAIL-UHFFFAOYSA-N 465.460 6.028 30 1 JKEF CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(F)c(-c4ccccc4C)c3c2)cc1 1857639548 XJEKMZZLCAJLOD-NRFANRHFSA-N 482.584 6.458 30 1 JKEF CC(C)(C)CC#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1 1857774252 FEQPOGCMUFDYSH-UHFFFAOYSA-N 480.008 7.594 30 1 JKEF C=C([C@@H]1CC=C(C)C(=O)O1)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]34CO[C@](O)(C[C@H]3O)C(C)(C)[C@@H]4CC[C@]12C 1911584701 KJWUWROHAMYTKA-JMGDSXIWSA-N 484.677 5.159 30 1 JKEF 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IXMBCIFWOAKVNY-HGTSODNQSA-N 470.694 5.629 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@@H]2C(C)=CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)O)[C@]1(C)CCC(=O)O 257547835 SYTWWAZKYVYTTQ-OICDDRJESA-N 470.694 7.826 30 1 JKEF endogenous,in-man C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530509 VSXDNPJYXIVRJS-JWHDWHCNSA-N 474.641 5.772 30 1 JKEF CCCCCCCCOc1cc2nc(Cc3cccc(OCCC)c3)[nH]c2cc1Br 587571081 ZCPQECCVTMHXQV-UHFFFAOYSA-N 473.455 7.444 30 1 JKEF C=CCOc1c(Br)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587680653 UUYXABDHONATCA-MPBGBICISA-N 499.218 5.938 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCc3cccc(C#N)c3)c2)N1 587736129 YYLWBZJFFZWJSC-OYLFLEFRSA-N 451.339 5.662 30 1 JKEF CCCCCCCS(=O)(=O)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587846469 DPFBBIMUSYMRAC-WAIKUNEKSA-N 482.459 5.956 30 1 JKEF CC(=O)c1ccc(OCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883332 HBYMQTSZKIYUCK-UHFFFAOYSA-N 466.364 5.485 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)[C@@H](C)C(=O)c2ccc(Br)cc2)cc1 587905438 UTPHUHKHFXNCFH-MRXNPFEDSA-N 481.773 6.213 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc3c(cc2[nH]1)OCO3 587960163 OGMRLAXLEDLZDJ-MDZDMXLPSA-N 454.699 9.042 30 1 JKEF COc1ccc2c(c1)[C@@]([C@H](C#N)c1cccc(Br)c1)(C(F)(F)F)N(C(C)C)CC2 962092235 NFELSFNLURZNBC-NHCUHLMSSA-N 467.329 5.789 30 1 JKEF N#Cc1ccccc1[C@@]1(Cc2ccccc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962628614 BBLNGZQHKHLZME-QLWXXVCSSA-N 455.605 5.791 30 1 JKEF CCCCCCCCCCC[C@]1(CCCCCC(=O)OC)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963022379 ITORWVPSSYCXRP-QABMSTFYSA-N 484.725 6.980 30 1 JKEF C[C@@]1(c2ccc(NC=C3C(=O)c4ccccc4C3=O)cc2)c2c(F)cccc2C[C@H]2CCCN21 963104511 HYJQXPQUHNABPN-ONOMSOESSA-N 452.529 5.485 30 1 JKEF Cc1cc(C)cc([C@@]2(c3cccc(CN4CCC4)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963192172 ITZWVYHSBDVUOA-PXLJZGITSA-N 497.686 6.924 30 1 JKEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C[C@]2(C)C(=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21 963580731 LUJGUKLDJWZABT-BPLPLCMUSA-N 477.645 5.144 30 1 JKEF C=C1[C@@H]2C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H]4O[C@@]43[C@]2(C)CC[C@@H]1[C@H](C)CC/C=C(/C)C(=O)O 1772639416 CRTRHMKJRCNBKL-UOZDOJFBSA-N 468.678 6.595 30 1 JKEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1 1857589401 JLCZJNCYMXZSTK-INIZCTEOSA-N 487.341 5.415 30 1 JKEF COc1ccc([C@H]2c3c(ccc4ccccc34)OC(=NBr)[C@@]2(Br)C#N)cc1 1857593719 GJQARVNTUBGMNL-PZJWPPBQSA-N 486.163 5.738 30 1 JKEF CCCCCCCCO[C@@H]1OC(=O)C(Cl)=C1NCCNc1ccnc2cc(Cl)ccc12 1857594338 CDGATASPRKRFFL-HSZRJFAPSA-N 466.409 5.600 30 1 JKEF COc1ccc(C(=O)/C=C/c2c(OCc3cn(Cc4cccc(F)c4)nn3)ccc3ccccc23)cc1 1857635773 QPSMVMKFQRPIKJ-CCEZHUSRSA-N 493.538 6.102 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@H]2C[C@H](O)C=CO2)C1 2356386359 GOVVAPGKZTZZHX-INRGYMLGSA-N 481.721 5.788 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@H]12 2356431302 KUJNYRKSBOEEKT-PKGJPITDSA-N 486.693 5.241 30 1 JKEF CC=C1C(=O)C[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)c5ccccc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c1cc(OC)c(O)c(N2CC3=NC=CC3=C2c2cccc(O)c2)c1 2356821539 GCBFJVIOXXMKIM-UHFFFAOYSA-N 486.568 5.428 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@H](C)[C@]1(C)CC[C@@H](C)C(=C)C1)CCC=C(C)CC[C@@H](C)C(=C)C 2356853387 RGFMLOQLCYOGDW-VZMNNVICSA-N 452.811 10.889 30 1 JKEF CCCCCCCCCCCCC[C@H](C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 14263797 YWBFIMDVPFVWGD-DEOSSOPVSA-N 494.786 8.474 30 1 JKEF CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1cccc(NC(=O)c3ccc(N=[N+]=[N-])cc3)c1)[C@H](C)N2 26937731 VMZMREGAPOZWDT-ZDUSSCGKSA-N 485.508 5.361 30 1 JKEF CC/C(O)=N/S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)c(F)c1 27304988 MZSQZSRVZPZOLK-UHFFFAOYSA-N 487.500 5.474 30 1 JKEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(CC)C(C)=O)cc1 28877045 CTCMEFFRSWHWBA-UHFFFAOYSA-N 494.679 5.401 30 1 JKEF CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1 29465177 SLVGJAXBPPQVGI-HYOGKJQXSA-N 454.618 5.065 30 1 JKEF CCOc1ccc(NC(=O)N(Cc2ccccc2)C[C@H](C#N)[C@@H](O)c2ccccc2Cl)cc1 40566092 GORQWYFCZBIIOC-NBGIEHNGSA-N 463.965 5.646 30 1 JKEF Cc1ccc(C)c(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)c1 64531805 AKWURUBRBCWNKG-OEAKJJBVSA-N 459.394 6.449 30 1 JKEF COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4O)cc3)C2=O)cc1 72178225 GINBFGLQZCBPFL-YQQIJQLDSA-N 499.544 5.311 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)CC[C@](C)(C(=O)O)C[C@]21O 95912069 FCVHQYZUEPQNJU-ZTLBQWMASA-N 486.693 5.528 30 1 JKEF biogenic,in-vitro CCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC 98082572 RLPJXMTVDGQULJ-SYSBKPGUSA-N 479.790 7.779 30 1 JKEF CN(C)C(=O)c1ccc2c(c1)[C@H](/C(=N/c1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2 101103625 QRVQJXTVMYFAAQ-MFOJXTESSA-N 480.612 5.231 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCCCCCCCCC 169622658 SDQHSGZBMIQZJM-HEVIKAOCSA-N 478.934 13.221 30 1 JKEF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC#N 169695307 MMXNRVMVJKJILL-XZOQPEGZSA-N 472.566 5.206 30 1 JKEF N#Cc1ccc(S(=O)(=O)NCCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1 205421595 WTVOJUWAGZELQZ-UHFFFAOYSA-N 455.992 5.183 30 1 JKEF CSc1cc(C#N)ccc1[C@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 224589934 PRCRPSPNTFDYSL-NRFANRHFSA-N 457.477 5.529 30 1 JKEF COC(=O)Cc1cc(O)cc(C/C=C(\C)CC/C=C(/C)CC/C=C(\C)C(=O)[C@@H](O)C=C(C)C)c1O 238787800 FNUGYZQRFXZSJL-WNEGHQEMSA-N 484.633 5.651 30 1 JKEF CSc1ccc(C(=O)OCC[C@@]23C[C@H]4[C@H](CC[C@H]4C)[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@]43C(=O)O)cc1 253637651 IQIUMRRNNDYJMD-OCNBXMLLSA-N 496.669 5.880 30 1 JKEF C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(Cl)S(=O)(=O)Cc1ccccc1 253664223 NGUZMIIREWTSGN-TYRQIZOCSA-N 473.034 5.023 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)[C@H](C)C(=O)OC 255206611 DLCPFPQHWZKUQT-WDTHUPPVSA-N 468.678 6.341 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)C[C@H]4O[C@]43[C@]12C 255246640 NLMNREAYBMUJOI-PNVNVYQBSA-N 452.591 5.450 30 1 JKEF CC(C)[C@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C/C(=N\O)C4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 299804847 KIDLYONERBIXGI-KXVAXXDGSA-N 455.727 7.321 30 1 JKEF N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)OCc3ccccc3)c2n1 299818731 AKPZGUOLSRRTIU-UHFFFAOYSA-N 451.511 5.328 30 1 JKEF C=CCOc1c(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587541632 GGAHAHJNLUTYLT-URXFXBBRSA-N 452.890 5.712 30 1 JKEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccc3cc(C(F)(F)F)ccc3n2)N1 962698266 GMIRXHSLSIATIL-ROUUACIJSA-N 458.333 5.100 30 1 JKEF CCCC[C@@]1(c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963036398 XKYLTEXJFHCGJP-WRHNGFHOSA-N 494.872 5.126 30 1 JKEF CCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 1857555968 XSRNBQDPCPRAAE-UHFFFAOYSA-N 459.539 5.827 30 1 JKEF CCCCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@@H]1c1ccc(F)cc1 1857749732 FSBCZQKBARDZTL-RUZDIDTESA-N 450.664 6.912 30 1 JKEF CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2n1Cc1ccccc1 1857757139 RQVJAUJHHNVDJO-UHFFFAOYSA-N 479.620 7.090 30 1 JKEF COc1cc2c(cc1O)CC#C[C@]1(CC[C@H](CC[C@@H]3CC[C@@H]4CC(=O)CC[C@H]4C3)C[C@@H]1O)C(=O)CC2 2356369746 ZKIAEWLDPCELPN-MGIOFPEMSA-N 492.656 5.175 30 1 JKEF CCCCC=CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 2356371732 OZOJZESTKHHHQP-UHFFFAOYSA-N 460.699 8.770 30 1 JKEF C=C1CC[C@]2(C(=O)OC)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C 2356389014 CPETXTGEHHGXBN-RYZTWZMDSA-N 468.722 7.098 30 1 JKEF CC1(C)C(=NO)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 2356401041 RLZCOBFZPKISJW-BBDIDADBSA-N 469.710 7.703 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc4)C3)C[C@H](CCO)[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C 2356538366 BVRXKEGOIMAARJ-NKTCRJIRSA-N 462.718 6.827 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@H]([C@H](C)C=C4C=C(C)C(=O)O4)CC[C@]23C)[C@]1(C)CCC(=O)O 2356542169 MQNBEJYDXMQDNU-OHQLJWGOSA-N 466.662 7.236 30 1 JKEF C=C1C[C@H](C)[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@@H]1C 2356545781 NSXKDNOFTSAGDX-OUHTYGAASA-N 464.734 8.292 30 1 JKEF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356790264 FJMDYVACPXWNJZ-OUQAFAEJSA-N 474.726 5.680 30 1 JKEF C=C(C=C(C)CC(C)=CCc1nc(OC)c(OC)c(O)c1C)[C@@H]1[C@H](C)[C@H](O)[C@@](C)(O)[C@H]1C(C)=CC 2356863508 VGOVLJPTSLVOIH-HXCRRHECSA-N 485.665 5.454 30 1 JKEF CC(C)(C)OC(=O)COc1ccc(CC2=C(c3ccccc3)c3ccccc3C(=O)C2=O)cc1 13443972 ZZVOLWIBVIYSBV-UHFFFAOYSA-N 454.522 5.217 30 1 JKEF COc1ccc([C@](C#N)(CC#CCNC2c3ccccc3-c3ccccc32)C(C)C)cc1OC 13556965 UUXYGFBLRXPQEB-PMERELPUSA-N 450.582 5.874 30 1 JKEF COc1cc(C)c(OC)c(C/C=C(\C)C[C@@H](O)/C=C(\C)CC/C=C(\C)C(=O)/C=C/C(C)(C)O)c1 14887991 BVTJMCGJOBEDRY-ZEHHIPEASA-N 470.650 5.821 30 1 JKEF Fc1cccc([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1 22926849 VTGZPWMFTWGIQB-IBGZPJMESA-N 450.398 5.026 30 1 JKEF C=C(CN1CCOCC1)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O 27865522 WVAPZSFITCWPPV-IZZNHLLZSA-N 483.649 5.598 30 1 JKEF N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Sc2ccccc2)cc1 28529567 HIASHEATKNRFJC-UHFFFAOYSA-N 482.613 5.140 30 1 JKEF C=CC[N+]12CCC(CC1)[C@H](NCc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1 36323563 FRZCICPXHBIJRI-JDHRKGKBSA-N 453.650 5.781 30 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471.580 6.758 30 1 JKEF C[C@@H]1/C(=N\OCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N(C)[C@H]1c1ccc(Cl)cc1 103285023 ZTLHXUDJSPPJNQ-OUSQGDPDSA-N 453.413 7.320 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CO 140735535 HQAZKQIPCWKWFM-SSEXGKCCSA-N 454.824 9.892 30 1 JKEF in-vitro N#Cc1ccc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc23)cc1 473092242 RXOAOOAFHQAYDA-UHFFFAOYSA-N 477.545 6.006 30 1 JKEF CCCCCCCCCc1c(-c2ccccc2)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366146 SKXMCEORQMTRDL-UHFFFAOYSA-N 477.648 9.617 30 1 JKEF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@@H]4C[C@]5(CO5)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587491117 NDHRZBFUKBQKIH-ZATOYRQWSA-N 488.624 5.736 30 1 JKEF C[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587499882 NPMPSIZMWPPMCY-CQSZACIVSA-N 484.305 6.393 30 1 JKEF O=C(c1c(-c2cccc3ccccc23)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587625599 GSMCFILEMRCRRB-UHFFFAOYSA-N 475.310 7.771 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCc3ccccc3C#N)c2)N1 587735344 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466.915 5.274 30 1 JKEF COc1cccc([C@]2(c3ccc(Cl)cc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963186017 FLQBIHREKPWUCA-XZWHSSHBSA-N 464.996 6.763 30 1 JKEF COc1ccc(CSc2sc([C@@]3(c4ccccc4)NCCc4ccc(O)cc43)c(N)c2C#N)cc1 963330303 WLZVAWGPNUNAMW-NDEPHWFRSA-N 499.661 5.646 30 1 JKEF CCC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(OC(=O)CC)c(OC)c3)C2=O)cc1OC 1772644400 PJBCJBKRICXJOC-IWGRKNQJSA-N 464.514 5.165 30 1 JKEF Cc1ccc2oc(=O)cc([C@H]3OC4=C(C(=O)CCC4)[C@@H]3c3cc(=O)oc4ccc(C)cc34)c2c1 1857620814 LMYVGXUTGCDGOX-XTEPFMGCSA-N 454.478 5.378 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](C(=O)OC)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356390201 UADAWBNGHAMTSW-BIAONDSISA-N 468.766 8.453 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)CO 2356396937 AOUQARCNVOQXFH-GSMJVVJTSA-N 470.694 5.665 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@@H]3[C@H]([C@](C)(O)CC=CC(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2356441928 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c2nc(C)c(C)cc21)=N\O[C@H](C)CN1CCCCc2nc(C)c(C)cc21 8582357 INEWYSBMTXAZSW-BJFAZZHASA-N 463.670 5.477 30 1 JKEF O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccccc2Cl)cc1 13194577 PDDRNBYLNRVKJE-QFIPXVFZSA-N 482.319 5.403 30 1 JKEF in-vitro COc1ccc([C@](C#N)(CC#CCNCc2cc3ccccc3c3ccccc23)C(C)C)cc1OC 13556971 OOWWFWADLYZIJG-YTTGMZPUSA-N 476.620 6.611 30 1 JKEF COc1ccc(CCN[C@H]2CCC[C@H]([C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC 13861390 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CC[C@H](C)NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc(C#N)cc1 82217266 FPYDBLGEKTUFKY-HNNXBMFYSA-N 453.468 5.174 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1 101925922 HIPIBAXPUHLCRP-NLQXVLKDSA-N 463.530 5.087 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@@H](O)C#CCCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 102194455 XGHJDXIBHSICDD-RJFDHWIPSA-N 498.748 5.849 30 1 JKEF Cc1ccc(C(=O)OCn2c(-c3ccc(Cl)cc3)c(C#N)c(Br)c2C(F)(F)F)cc1 103215531 RMDJZTUKVGCCNU-UHFFFAOYSA-N 497.698 6.584 30 1 JKEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1ccc(Br)cc1 103296161 XHCVNXJYHGYCBR-MDZDMXLPSA-N 472.379 5.090 30 1 JKEF COc1cccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)OC(=N)[C@@H]2C#N)c1OCc1ccc(F)cc1 169688781 MEIMLQNHCDWQKB-OYRDERLMSA-N 486.499 5.638 30 1 JKEF CCN(CC)Cc1cccc(/N=C(\c2ccccc2)[C@@H]2C(=O)Nc3cc(C(=O)N(C)CC)ccc32)c1 169724207 IZFBBULLANBVMQ-MFOJXTESSA-N 482.628 5.477 30 1 JKEF COc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(OC)cc3OC)c2)c(OC)c1 218883973 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N#CC[C@@]1(c2cc(F)cc(Br)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963192273 IZMCHIATZSFYFS-LOSJGSFVSA-N 460.350 5.868 30 1 JKEF CCCCCCCOc1ccc([C@@]2(c3ccc(C)cn3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963505690 CRLBMFFVHOAHKS-FREGXXQWSA-N 488.628 5.644 30 1 JKEF COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5ccccc5nc4s3)cc2)cc1OC 1857564047 OFBSIIDZKSUXRY-NTUHNPAUSA-N 494.572 6.615 30 1 JKEF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(Cl)cc3Cl)C[C@@H]12 1857591086 KJGWZYULJIOWOL-YNHIWHBUSA-N 457.397 6.826 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(OCCSC(=S)N3CCCC3)cc2)cc(OC)c1OC 1857603370 UAPXBSVFPFTIQZ-IZZDOVSWSA-N 487.643 5.101 30 1 JKEF CCCCCC[C@@H](C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O 1857758754 DJZXCCZVNHDZCQ-SRDUCLRESA-N 478.585 5.889 30 1 JKEF CCCCCCC=CC[C@H](CCC[C@H](CCc1ccccc1)[C@@H](C(=O)O)[C@@H](C)O)CCC(C)C 2356351227 SIIGHVRVURJMRC-KLFPRNLRSA-N 472.754 8.456 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@]4(C)CCC(=O)O4)CC[C@@]32C)[C@@]1(C)CCCC(=O)OC 2356485295 AHQRXZYZFWGNGJ-YQFCIYHRSA-N 458.683 6.867 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@]3(C)CC[C@]23C[C@]13CCC(=O)O 2356528931 NJFOSFIPGRXARF-PFGCRWBMSA-N 470.694 7.494 30 1 JKEF C=C[C@](C)(CCC=C(C)CCC[C@H](C)C(=O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 2356677216 KXTOXZSIGCDGHF-NKQQYQHASA-N 486.649 5.860 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)CC(=O)C=C(C)CCC=C(C)[C@@H](O)C[C@H](O)C(C)(C)O)c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c1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1 2356779214 OJPKQLQEEGLAGA-MUAVYFROSA-N 488.668 8.098 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]4C(=C(CC(=O)O)C(=O)C[C@@H]4C)C[C@@]23C)[C@]1(C)CCC(=O)O 2356812577 BKDDCVZHHNTXDX-NQNYHALNSA-N 468.634 6.203 30 1 JKEF C=C1[C@H]2CCC3=C([C@@H](O)O[C@@H](C[C@@H](C(=C)C)[C@@H](C)CC[C@H](CC)C(C)C)C3=O)[C@@]2(C)CC[C@H]1O 2356832069 JTFXBPRJXJUNOO-YPJBETOTSA-N 472.710 6.377 30 1 JKEF CCCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1 3190536 ACHVJVBYMBPWSD-QUESLEJDSA-N 465.549 5.005 30 1 JKEF biogenic CN(C)CCC/N=C1\C[C@@H](c2ccc(Cl)cc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27083854 ZEGKCQYWEHQXQE-YFJSACFQSA-N 492.834 5.670 30 1 JKEF Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N(C)CCC#N 29038335 UBPZRHYKCXBILH-UHFFFAOYSA-N 488.436 5.490 30 1 JKEF N#C/N=C1\N(CCCCCOc2ccc(Cl)cc2)C(=O)[C@H](c2ccccc2)N1c1ccncc1 38148521 YCBFFYHMFRETEO-IHYFOIGISA-N 473.964 5.211 30 1 JKEF CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@H](O)C[N+](C)(C)C)C1=O 43307590 KOWFVXYQSLVSBE-NOZRDPDXSA-O 470.715 6.027 30 1 JKEF CC1=C(O)/C(=N/O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@@]21C 53276596 TTWPKNPRMGVGJO-QZLVDJLTSA-N 465.634 6.959 30 1 JKEF C=C(C)[C@H](CC=C(C)C)CCc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1OCC)CC2=O 59587751 HUTLBWFCXSHKAJ-XHCCPWGMSA-N 450.575 6.684 30 1 JKEF biogenic,in-vitro COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCCCN(C)C 95591547 YHJLUIZGFXTCET-DHZHZOJOSA-N 451.563 5.115 30 1 JKEF CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 100782956 HPOMATRGLHSHPK-IPYVIYFQSA-N 462.674 7.294 30 1 JKEF endogenous,in-man CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O 100829685 MFGKQCGZFKURGT-IWFOAYALSA-N 486.693 5.383 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)O[C@@H](CO)C1=O 101515033 ZNJYVLMQVAYAFG-ULWNEYHBSA-N 457.655 5.998 30 1 JKEF C/C(=N\CCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12)C1=C(O)C[C@@H](c2ccccc2)CC1=O 101857009 RMUUDQIDPMAUFC-HXAUNEJESA-N 492.619 7.018 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 104084942 GFMBTIQRRWBIBE-BIDKDQBUSA-N 459.658 6.308 30 1 JKEF O=C(CCc1ccccc1)C[C@@H]1C[C@@H](c2ccccc2)C2=C(C=C(/C=C/c3ccccc3)CC2=O)O1 238737273 JOMNSZQNMFKJCU-IBJAOLLWSA-N 474.600 7.018 30 1 JKEF C=CC[C@@]1(O)CCC(C)=CCC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)c2ccc(cc2C(=O)O)C1 253636339 YENPUEYHRDEXGM-BFJRPQQWSA-N 494.760 8.717 30 1 JKEF CSc1ccc(C(=O)OCC[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@@]34C(=O)O)cc1 253637660 IQIUMRRNNDYJMD-SKJOTANXSA-N 496.669 5.880 30 1 JKEF C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 255257236 OYIAJMJBKJAEIE-VDUFOOLUSA-N 468.678 6.931 30 1 JKEF O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1)c1ccccc1 299841031 XLZOZMLDLPEZKN-XPWSMXQVSA-N 468.508 6.254 30 1 JKEF FC(F)(F)Oc1cc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2cc1Br 587094933 KGTOTZJAQRMMLM-UHFFFAOYSA-N 493.123 6.929 30 1 JKEF N#Cc1ccc2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2c1 587221760 IBFUEOCZMKNEIB-MUUNZHRXSA-N 470.532 6.063 30 1 JKEF COc1ccc([C@]2(c3ccc(C#N)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341027 WJHJEDQRAMAZDL-PXJZQJOASA-N 465.480 5.714 30 1 JKEF Fc1ccccc1Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccccc1F 587625354 GKUAMMJYCJXTIT-UHFFFAOYSA-N 455.348 7.742 30 1 JKEF CCCCCCCCCC[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809871 BMYYWKPRYAQSKZ-FNZWTVRRSA-N 460.475 7.897 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(OC)c([C@@H](O)c3ccc(F)c(Cl)c3)cc2c1 587916632 PNHLEZZMAUOCHE-VWLOTQADSA-N 482.338 6.179 30 1 JKEF CC[C@@]1(c2cc(B3OC(C)(C)C(C)(C)O3)c(C)s2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962697702 GDCUUCCRMFRBDO-DWXRJYCRSA-N 487.515 5.512 30 1 JKEF Cc1ccc(C)c(CC[C@]2(c3ccc(F)cc3F)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963195911 PLLWFQOGVNXRAY-JHOUSYSJSA-N 492.613 7.581 30 1 JKEF COc1cc(CC#N)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 1772619787 CKOFEFWHTQQMLF-UHFFFAOYSA-N 485.997 5.182 30 1 JKEF N#Cc1cccc(C(=O)Nc2cccc3c2CC[C@@H]3N2C[C@@H]3CC[C@H](C2)N3C(=O)C2CCCCC2)c1 1857543613 VBFDGEAXAXLPGV-JPYHZWLXSA-N 482.628 5.053 30 1 JKEF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OC/C=C/c4ccc(F)cc4)[C@@](C)(CC[C@@H]21)C3 1857553330 LNYHCLWUXKANRZ-IBDVZULISA-N 495.679 7.578 30 1 JKEF CC(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 1857567648 JYIZKFANKNAGAJ-XVFXGUTESA-N 473.701 6.369 30 1 JKEF COc1cc2ccc1Oc1ccc(cc1)CCC1=C(C(=O)C=CC1=O)c1ccc(cc1O)CC2 1857611549 UFXSLGXDVGWFHZ-UHFFFAOYSA-N 452.506 5.386 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(C)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356429633 CGATYQDJHUNDQC-RRWSZPGBSA-N 472.710 6.062 30 1 JKEF CC(=CCC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(=O)O 2356434563 VYZGQLBKGMFPIP-RSHMTPMFSA-N 470.694 6.723 30 1 JKEF CC1(C)CCC[C@@]2(C)[C@@H]3CC=C4C(=CC(=O)[C@@]5(C(=O)O)CC[C@](C)(C=O)C[C@]45O)[C@@]3(C)CC[C@H]12 2356519012 KKMJFJDILWLAKS-RQZPDGOWSA-N 468.634 5.266 30 1 JKEF CCCCCCCCCCCC[C@H](C)CCCCCCCCCCCCC[C@@H](C)CCC 2356520527 PODOEOJPIAZKMN-ACHIHNKUSA-N 450.880 12.441 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC=O)CC[C@@]34C)[C@H]12 2356540793 KOPCLJWZXIADNB-QNQHZRLTSA-N 454.739 8.206 30 1 JKEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC(=O)[C@]2(C)[C@@H]3CC(C)(C)CC[C@@]3(C=O)CC[C@]12C 2356558769 LNFLXDGNAASGMK-FJIZRAGTSA-N 454.695 6.815 30 1 JKEF C[C@H](CCC=O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C 2356593572 ONKGGUOHOMBPFK-XOEHNRNESA-N 454.783 9.093 30 1 JKEF C=C(C)[C@@H]1C[C@H]2O[C@@]1(CCC(=O)OC)CC1=C2[C@]2(C)CC[C@H]([C@@H](C)CCC(=O)O)[C@]2(C)CC1=O 2356745755 VGTTXXNWKFRCEF-KZOILEHESA-N 472.622 5.256 30 1 JKEF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]23C(=O)O[C@@]4(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@H]1O[C@@]143 2356747014 JFOQUYRXHWENJD-WPHNOUQGSA-N 454.651 6.024 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=NCCC(C)C)C=C(NCCC(C)C)C1=O 2356803787 XKSITPSJHORSIH-QEOWGGIFSA-N 482.753 7.577 30 1 JKEF CCCCCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2110017 WAKFJZUUTHQIII-GDLZYMKVSA-N 486.616 5.498 30 1 JKEF biogenic C=CC[C@@H]1c2ccc(F)cc2CC[C@@H]1NCC1CCC(CNS(=O)(=O)c2ccccc2)CC1 4635328 ZIYDLWAHMHYRTG-OFJRGAFESA-N 470.654 5.175 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)cc1C 28897712 ZBJDOHIXRMELIW-UHFFFAOYSA-N 483.543 6.563 30 1 JKEF N=c1sc(-c2c(F)cccc2C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl 29471243 NXWRIRJECJJGOD-UHFFFAOYSA-N 476.204 6.564 30 1 JKEF C=CC[C@]1(O)CC/C(C)=C/CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)c2ccc(cc2C(=O)O)C1 38154351 YENPUEYHRDEXGM-CNKKGHKMSA-N 494.760 8.717 30 1 JKEF CCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O 38158911 SKBRRNZKDRDLCS-UHFFFAOYSA-N 475.738 7.741 30 1 JKEF C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(Oc4ccccc4)cc3)nn2)O1 49867348 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150338634 DMNSDJPUUTZDGY-HHHXNRCGSA-N 473.638 8.202 30 1 JKEF aggregator CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O 169621840 ASUHCLFFKJVAJH-IIZANFQQSA-N 466.835 10.683 30 1 JKEF CCOC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721286 GTHVYLCXEFGPIS-COHOHZFKSA-N 481.596 5.706 30 1 JKEF CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C(=C(/O)OCC)/C(=N\c2ccccc2)C[C@]1(C)O 195445596 JCQJROOXIVOBGT-YQMLXBKQSA-N 457.954 5.336 30 1 JKEF C=C[C@@](C)(CC/C=C(/C)CC/C=C\[C@H](O)C(=O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 238780030 DCLWADPIKLDUHS-BTNNSSRSSA-N 470.606 5.390 30 1 JKEF C[C@H]1[C@H](C)CC[C@]2(C)C[C@H](O)[C@]3(C)C(=C(O)C(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255286534 YZJCDGFQDGSYCC-SNTZJTCOSA-N 472.710 6.060 30 1 JKEF C#CCN(Cc1nc2cccc(OC(F)(F)F)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191289 STLYUIVIVIDDEP-UHFFFAOYSA-N 491.469 5.846 30 1 JKEF C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@@H]4[C@H]3CC[C@@]21C)CC7 587212516 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C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)C(=O)Nc4ccccc4Cl)CC[C@@]23C)C1 2356795433 MABPSQDNRJABQI-YLQAXTBKSA-N 470.053 6.955 30 1 JKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]3(C)CC[C@@]12OC 2356821421 GAIYBUOCJZWXJP-SFJYTATOSA-N 472.754 7.075 30 1 JKEF C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](CCC=C(C)C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 28654688 ZYEKRDSCPDPVSG-HAGNSLDESA-N 468.678 7.580 30 1 JKEF CO[C@@H](c1ccccc1)[C@H](C#N)CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 40567257 ZUCFWIKSKYSZJD-YKSBVNFPSA-N 468.384 6.555 30 1 JKEF C=CCOC(=O)N1CC[C@@H](CNCc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)C1 45231098 DLUQEXBGJGJCRX-FQEVSTJZSA-N 472.614 5.693 30 1 JKEF C[C@H]1CC/C(=N/OC(=O)[C@H](C)Oc2ccc(Cl)cc2)CCCCCCCCCCC(=O)O1 59062508 JJGOHQRRWDORFT-VSLWEOLISA-N 466.018 6.633 30 1 JKEF CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)c([N+]2=CC3=NC=CC3=C2c2cccc(O)c2)c1 85596483 WWWUNZQRFALHBA-UHFFFAOYSA-O 485.560 5.336 30 1 JKEF biogenic,in-vitro 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30 1 JKEF N#CCCN(CCC#N)c1ccc(/C=C2\N=C(COc3ccc(Cl)cc3Cl)OC2=O)cc1 1627744 HEJYTEMZKXARCP-MOSHPQCFSA-N 469.328 5.002 30 1 JKEF CCC/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 27206137 CARUBENMPHPZTJ-AZKKTWQGSA-N 488.609 5.848 30 1 JKEF C/C(=N\OCCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 27212039 RTWUMNZQXDWRGR-LBYSXPAKSA-N 474.582 5.457 30 1 JKEF CCCCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1 36144247 ABIWFFTUJSYGNO-UHFFFAOYSA-N 470.606 6.711 30 1 JKEF COc1ccc(CCNc2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3ccc(C#N)cc3)n2)cc1 82158964 BDLPRRKJLHLTIA-UHFFFAOYSA-N 485.632 5.433 30 1 JKEF CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1 84688806 RJZRVEYPSAOCRA-UHFFFAOYSA-N 474.630 5.064 30 1 JKEF COCc1ncccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176519 GHUOXKBJZGFQMA-QFIPXVFZSA-N 462.571 5.472 30 1 JKEF CC(C)OCc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176891 NSKKDGFWEQXDOG-XMMPIXPASA-N 460.530 5.392 30 1 JKEF CCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@@H](C)CCCCCCCCC 136824741 LCZPFZHNMQBHHJ-HEVIKAOCSA-N 478.934 13.221 30 1 JKEF CC1=C[C@@H]2[C@@H]3C(=O)N(N4CCCCS/C4=N\c4ccc(F)cc4)C(=O)[C@@H]3[C@@H]1C[C@@H]2C(C)C 169306394 UMGKGJUPDLPFRP-ZDPNBNFVSA-N 455.599 5.027 30 1 JKEF CC1(C)C=Cc2c(cc3c(c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NFDOUEQIXXBBFM-YWEHKCAJSA-N 465.509 5.366 30 1 JKEF CCOC(=O)C[C@@]1(C(F)(F)C(F)(F)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587709429 MMTCYJPCQHMNEA-XLKFXECMSA-N 498.208 5.104 30 1 JKEF CCCCCCCCCCC[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587813796 PWCUAZSAFNXECE-JIPXPUAJSA-N 474.502 8.287 30 1 JKEF Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)sc1[C@@H](C)O 587897669 OIUUWVHRNUGHCN-OAHLLOKOSA-N 459.398 5.189 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(/C=C/c2ccc(O)cc2)ccc1/C=C/c1ccc(O)cc1 587899829 FZDOWSFGQZNBPN-KHVHPYDTSA-N 478.975 7.500 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(Cl)cc(F)c2[nH]1 587959649 MWUBFXRXKGBTND-MDZDMXLPSA-N 463.125 10.106 30 1 JKEF CC1(C)OB(c2ccc(OCc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)cc2)OC1(C)C 653909256 OFFTZNPKYGJLLF-UHFFFAOYSA-N 471.284 5.771 30 1 JKEF C[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700264 QJRVBGOGZDBUGU-WBVHZDCISA-N 489.309 5.745 30 1 JKEF C=CCc1cc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc(OCC)c1OCCC 963198980 BPFWLZZYCCTHES-JDXGNMNLSA-N 466.625 6.815 30 1 JKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(Cc1ccccc1)c1cccc(C#N)c1 963853776 IGKGEDFMFAAZTH-MXBOTTGLSA-N 496.607 5.990 30 1 JKEF CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1O[C@@H](c1ccc(O)cc1)CC2=O 1642676507 HYAXGBFJSSOEQI-RUZDIDTESA-N 476.613 7.127 30 1 JKEF Cn1cncc1[C@@](O)(c1ccc(Cl)cc1)c1ccc2nc(C#N)c(-c3ccccc3)c(Cl)c2c1 1772571748 BIBBAHLVRQGXMQ-HHHXNRCGSA-N 485.374 6.098 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)[C@@H](CC3)C(C)(C)[C@H](O)C[C@H]1O)CO 2356340920 BCPVGTFKCLYHMI-ZQSCKXRGSA-N 472.710 5.601 30 1 JKEF CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(CCCC)O1 2356715975 YRZQCIDLWXTCTJ-APYJYERMSA-N 472.603 7.866 30 1 JKEF CCCCCCC=CCCCCC[C@H](CC1(c2ccccc2)CCCCC1)[C@H](C(=O)O)[C@H](C)O 2356779613 BWVOVISWNFSMBG-YIKNKFAXSA-N 470.738 8.454 30 1 JKEF CC1=C[C@H]([C@H](O)C(C)=CC=CC(C)=C2C(=O)C[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)C(=O)CC[C@]23C)OC1=O 2356795803 MLWMKUDJMDTZBM-ZPQYFMHUSA-N 480.645 5.439 30 1 JKEF CC(C)CCC[C@]1(C)OC(=O)[C@]23C(=O)C=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@H]13 2356799407 UKNWBUSBXKOBSF-ZKWDSMOUSA-N 470.694 6.253 30 1 JKEF CN(CCCC(C#N)(c1ccccc1)c1ccccc1)Cc1c2ccccc2cc2ccccc12 13556955 DLHHXYMOEQPMCY-UHFFFAOYSA-N 454.617 7.715 30 1 JKEF COc1ccc([C@@](C#N)(CC#CCNCc2c3ccccc3cc3ccccc23)C(C)C)cc1OC 13556970 CRYJVGGWOYROFU-JGCGQSQUSA-N 476.620 6.611 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(CC)O1 14140992 NESUOKQUVWDIJP-UKPGIYTDSA-N 458.576 7.476 30 1 JKEF biogenic N#Cc1cnc(-c2ccc(CN3CCC(n4cnc5ccccc54)CC3)cc2)c(-c2ccccc2)c1 14957982 SAMGJCKBKBTGPW-UHFFFAOYSA-N 469.592 6.474 30 1 JKEF CN(C)CCCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCCCN(C)C)cc3)C2=O)cc1 17197020 GLNLAJVNRGWNEM-GEECTANVSA-N 476.661 5.568 30 1 JKEF CC1(C)CC[C@]2(C#N)CC[C@]3(C)[C@@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C(=O)O)=C[C@]43C)[C@@H]2C1 25983354 QIAYFKIDOJXFCU-GRAIZLMWSA-N 491.672 6.291 30 1 JKEF CCCCCCCCCCCCc1cc(C(C)(C)C(=O)Nc2c(OC)cc(OC)cc2OC)no1 36331493 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MGOOSNPYSVWCJR-UHFFFAOYSA-N 493.574 6.216 30 1 JKEF CC(C)=CCC[C@H](C)[C@]1(O)C(=O)[C@@H]2C(C)=C[C@H]1[C@@H]1[C@H]2C(C)=CC(=O)[C@@]1(O)[C@H](C)CCC=C(C)C 238766708 ULCRKUCNGNUAOQ-GZMIIYIXSA-N 468.678 5.750 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ccc(Cl)cc3OC)[nH]c2cc1Br 587066012 DNFRCVTZOHMHLI-UHFFFAOYSA-N 465.819 7.394 30 1 JKEF C[C@@H](C(=O)c1coc2cc(C#N)ccc12)n1nc(C(F)(F)F)c(Br)c1C1CC1 587278276 MHHBYUGGHXMTCF-VIFPVBQESA-N 452.230 5.604 30 1 JKEF Cc1ccc(-n2c(C)cc([C@@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2C)cc1C 587339035 DFIXAZYIMMMMIA-BVRKHOPBSA-N 494.566 6.724 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(Oc2ccccc2)c1 587882475 BKTOLSQMGGDYNR-UHFFFAOYSA-N 489.196 6.259 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OCc2ccccc2)cc(C(F)(F)F)c1 587891445 FEUIKVZPVCAFLN-UHFFFAOYSA-N 492.324 6.302 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@@H](C(=O)OCC)c1ccc(C(F)(F)F)cc1)=C/CC[C@@]1(C)O[C@@H]21 653866695 GBZQRWHHBUKUIX-LHJUEJAESA-N 494.506 5.082 30 1 JKEF CC1(C)CC(=O)/C(=C\Nc2ccccc2F)[C@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1 962692527 BRPCEYQWEABZLL-QVJCWIKESA-N 468.613 5.909 30 1 JKEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2cc(F)cc(Cl)c2)(C(F)(F)F)N1 963196349 TVMPNHMVAVXTAN-GOEBONIOSA-N 476.175 5.556 30 1 JKEF C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 1772582862 OKCHMZVCTYWJTP-MBTHVWNTSA-N 468.473 6.086 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(CO[C@@H](C(=O)OCc1ccccc1)c1ccccc1)=CCC[C@@]1(C)O[C@@H]21 1857743522 OCWJXELQODIRKI-BWLKVNLXSA-N 488.580 5.243 30 1 JKEF CCC(=O)C1=C2C3=CN(CC=C(C)C)C(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O 1911584348 IKCRMTNQCGWYEX-JUIWXYGDSA-N 455.982 5.305 30 1 JKEF CCCCCCCCCCCCCCC[C@@H](O)CC(=O)OCCCc1ccc(O)c(O)c1 2356690453 XROUQNQSHSRNHN-XMMPIXPASA-N 450.660 6.806 30 1 JKEF CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 13761697 ULRNZWUMNJXISM-QFIPXVFZSA-N 492.597 5.219 30 1 JKEF COc1ccc(Cl)cc1/N=C(\O)[C@H]1C[C@@H]2CCCN2[C@@]12C(O)=Nc1c(Cl)cc(C)cc12 16033315 BARLSZOEQRYQBT-URSPUVDMSA-N 460.361 5.880 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)SCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 26720139 FCVBMDNXQPPSEE-BSGGSXJLSA-N 462.740 6.190 30 1 JKEF Clc1ccc(N2CCC(CCOc3ccc(/C=N/OCc4ccccc4)cc3)CC2)nn1 26950990 WJSNFDWMECWHPM-OVVQPSECSA-N 450.970 5.366 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)[C@H](/C=C/CCC(C)(C)O)CC)C[C@@H](O)C[C@@H]1O 29487891 APXQDWJEDSSICM-HPBJMCGVSA-N 470.738 6.897 30 1 JKEF N#Cc1cccc(-c2ccc([C@@H](NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCNCC3)cc2)c1 38157871 VYAXNDGTGFRSTP-HHHXNRCGSA-N 473.983 5.725 30 1 JKEF CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@@H](O)CO)cc1 43422686 GXKTZKJIWZAMBF-FHNXWNBASA-N 462.671 6.456 30 1 JKEF CCCCCCCCCCCOc1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1 43628345 IWYGLPPCDRGMGF-UHFFFAOYSA-N 469.653 7.121 30 1 JKEF Cc1ccc(C)c(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)c1 64504107 LDLMIUPHZBQTNC-HYARGMPZSA-N 489.818 6.417 30 1 JKEF 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YJWFQSPZJCMAGO-YKVRCBLNSA-N 468.678 6.355 30 1 JKEF C[C@H](C=CC(=O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356631619 IRWJLKDHZDRKNH-QEHMQYBUSA-N 454.695 6.693 30 1 JKEF COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C 2356639523 UBKFWEIEGPODNP-YRRFWBDUSA-N 462.586 5.817 30 1 JKEF CC(=O)O[C@@H](CCC(C)C)[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356654619 DZRSDKGAWBBSFW-UEJNVYAJSA-N 458.683 6.253 30 1 JKEF COc1cc(-c2ccc3oc(-c4ccsc4)c(C#CC4(O)CCCCC4)c3c2)cc(OC)c1OC 12476892 WUKCKEPICXJCDY-UHFFFAOYSA-N 488.605 6.901 30 3 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@@H](O)c2nccs2)C[C@@H](O)C[C@@H]1O 3932998 AZVJHDPZXYTKQV-HBPCLSLMSA-N 471.707 6.124 30 1 JKEF in-vitro O/N=C1C(=C/c2ccc(Cl)c(Cl)c2)/CCC[C@@H]/1[C@@H](NO)c1ccc(Cl)c(Cl)c1 16953561 WJLNMDAGYMKYBT-JYEBEZNWSA-N 460.188 7.034 30 1 JKEF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCCCS)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28007338 AXNUXTRDSDNQHR-SSLYWVABSA-N 456.714 5.400 30 1 JKEF Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCc3cccc(C#N)c3)cc2)c(C)c1 28570020 LJAMSJXAXAWJQB-UHFFFAOYSA-N 497.620 6.342 30 1 JKEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 36152963 OUQHNPFUSCQION-XCUCXUDLSA-N 455.686 7.068 30 1 JKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(N)=S)C=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C 40390908 MFQQHIHNSRTHGY-PKXGXXONSA-N 457.772 7.217 30 1 JKEF CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@H]1O 70454401 JCGXIYQLRYPHDG-XVIHVAIYSA-N 456.711 6.320 30 1 JKEF biogenic,in-vitro COc1ccc(Oc2nc(NCc3ccc(C)cc3)nc(N(CCC#N)Cc3ccccc3)n2)cc1 82066580 SPXZTDNXCYQDQX-UHFFFAOYSA-N 480.572 5.513 30 1 JKEF C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cn1 95586521 PAZFHMRKUCGGMT-KBVAKVRCSA-N 477.527 5.653 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1cccc(O)c1)=C1\C(=O)O[C@H](CO)C1=O 101515545 SJQLNZBCIVLZCU-NPJIAGGLSA-N 473.654 5.704 30 1 JKEF CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1CC[C@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CC1 118325929 DLBNADSLONGOBH-UIRIJLJZSA-N 487.681 5.425 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCCCCC 136817737 DBSCKMQEVUBOTJ-CZNDPXEESA-N 464.907 12.831 30 1 JKEF CC1(C)C=CC2=C(O1)c1ccccc1C(=O)/C2=C1/C(=O)c2ccccc2C2=C1C(=O)CC(C)(C)O2 155613756 VMERXDODBPOFSB-ZNTNEXAZSA-N 464.517 5.631 30 1 JKEF C=C(C)[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 238736688 LWPDCVAXTXVXGM-KRRCNVARSA-N 458.771 7.776 30 1 JKEF C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C 255196452 AQNNINVBKDUNJN-WNQROMOCSA-N 486.693 5.383 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@@H](C)C(=O)O 257465872 KOHOQAWRWITZFO-NZSUFRMRSA-N 472.754 7.726 30 1 JKEF endogenous,in-man Cc1ccc(C(=O)/C=C/c2cc(/C=N/Nc3nc4ccccc4s3)cc(C(C)(C)C)c2O)cc1 473154618 JJJUVURGIKWWQR-BQXNYDTDSA-N 469.610 6.950 30 1 JKEF Fc1c(Cl)cc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c2c1F 587110849 FKOQEYIESGVAKM-UHFFFAOYSA-N 476.754 7.866 30 1 JKEF N#Cc1cccc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c12 587120794 GLVYDCHZQBSWBN-UHFFFAOYSA-N 483.251 5.593 30 1 JKEF C#CCN(Cc1nc2cc(Cl)cc(F)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191236 SAMKVYWFDSFTEW-UHFFFAOYSA-N 459.908 5.740 30 1 JKEF Cn1c(C(F)(F)F)cc(C(F)(F)F)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335296 ZZLFMOLZBTZQJE-NQIIRXRSSA-N 487.371 6.182 30 1 JKEF CCCCCCCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587349055 PAFSMZLVWUTDNU-XRKRLSELSA-N 462.561 7.155 30 1 JKEF O=C(c1c(-c2ccc(Cl)s2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587626203 RDRUNKKAAOMXNA-UHFFFAOYSA-N 465.724 7.332 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821541 VPHVUOKTHQIWNK-LVXARBLLSA-N 468.539 9.035 30 1 JKEF CCOC(=O)CCCCn1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884238 GLQANYMQXGMNRL-UHFFFAOYSA-N 485.411 5.392 30 1 JKEF CC(C)(C)OC(=O)Nc1ccc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587887987 AGKQKFOSRITXIY-UHFFFAOYSA-N 484.383 5.599 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O[C@H](C(=O)O)c2ccccc2)c(F)c1 587894778 ZSBRGDGLIQRLND-DEOSSOPVSA-N 486.326 5.048 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(-c3ccc(F)cc3)no2)o1 587896378 RVKVEEMFODQDCO-UHFFFAOYSA-N 470.287 5.153 30 1 JKEF COc1ccc(Cl)cc1C#Cc1c(C)cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1C 587900912 SAKNHEYTBLGCSL-UHFFFAOYSA-N 470.009 6.144 30 1 JKEF COc1ccc(/C=C/[C@@](C)(/C=C/c2ccc(O)c(/C=C/C(=O)c3ccccc3)c2)CCC=C(C)C)cc1 653719095 MENJTXPKYKZVQH-YODBSSKQSA-N 492.659 8.776 30 1 JKEF COc1cc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc(OC)c1OC 653857017 LRNGFHVVRARXBA-YPKPFQOOSA-N 489.959 6.027 30 1 JKEF Cc1cc2c(cc1F)[C@@](C[C@@](C)(O)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)NCC2 962143809 JGEIXZHMHIXGGM-OLZOCXBDSA-N 459.299 5.011 30 1 JKEF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963186092 GFUZYDYVMPKPCF-LXQNXJGFSA-N 465.597 5.094 30 1 JKEF Cc1ccc(C)c(CC[C@@]2(c3ccc(F)cc3F)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963195916 PLLWFQOGVNXRAY-SAIUNTKASA-N 492.613 7.581 30 1 JKEF CN(C)CCOc1ccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1Br 963209868 YQAUMEDLGYIYAS-AHKZPQOWSA-N 490.445 5.602 30 1 JKEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCc1ccccc1SC)c1ccccc1C#N 963604060 DPWQJAOLNNJMKG-HMILPKGGSA-N 458.627 5.708 30 1 JKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3Cl)c(-c3ccccc3)n2)cc1 1772632033 WOLHQAWAJFPXQS-LGJNPRDNSA-N 451.313 5.990 30 1 JKEF Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(C#N)c(Cl)c1 1772635416 QRLKQCFGCLKREZ-UHFFFAOYSA-N 462.897 5.095 30 1 JKEF COc1ccc(Cl)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857549411 AYJJPMHHUOXLRH-UHFFFAOYSA-N 497.929 5.799 30 1 JKEF CC(C)c1nc(C(=O)N[C@@H](C)c2ccc(Br)cc2)c(-c2ccc(C#N)cc2)s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c2ccc(F)cc2)[C@H]2C[C@]1(c1cccc(F)c1)CO2 26007343 XWNSXAAQPAHJEF-WXAZCYPDSA-N 455.501 5.504 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)COCCCC(C)(C)O)C[C@@H](O)C[C@@H]1CO 26257133 DYZQQYFCLUUEOI-VOTMLJTGSA-N 460.699 5.579 30 1 JKEF CCCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 31709974 USQVRFZEIYYKND-UHFFFAOYSA-N 480.645 5.684 30 1 JKEF biogenic,in-vitro C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC=C(C)C)c2CC=C(C)C)c(O)cc1O 40394881 YCJJCTRPAGXWGX-UHFFFAOYSA-N 464.646 7.165 30 1 JKEF biogenic,in-vivo CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 43328037 MFVHJWVSCJMZQA-UHFFFAOYSA-N 462.568 5.467 30 1 JKEF COc1ccc(Cn2ccc3cccc(/C=C/C(O)=N/S(=O)(=O)c4cccs4)c32)cc1 45317250 NCCPZKACUQIMIR-FMIVXFBMSA-N 452.557 5.118 30 1 JKEF CO[C@@H]1O[C@]23CC(=O)[C@H]4[C@]5(C)CC[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]5(C)CC[C@@]41[C@@H]2CCC(=O)C3(C)C 59205218 CSPNLDSXDHBSTP-KKWRRLFRSA-N 498.704 6.087 30 1 JKEF N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3ccc(C(F)(F)F)cc3F)CC2)cc1 72101393 JZCSSJPWIBZWGH-DEOSSOPVSA-N 482.481 5.095 30 1 JKEF C=CCN(CC=C)c1nc(NCc2ccc(C(F)(F)F)cc2)nc(Oc2ccc(OC)cc2)n1 82066165 SXJJPIKRQUWYPA-UHFFFAOYSA-N 471.483 5.482 30 1 JKEF CCCCCCCCCCCCCO[C@H]1CCC[C@H]1CO[P@@](=O)(O)OCC[N+](C)(C)C 82149970 FYDGJEUNUCNLFQ-ZEQRLZLVSA-O 464.648 6.323 30 1 JKEF COCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176603 LTNFHFDFJJYQQX-VWLOTQADSA-N 477.582 5.913 30 1 JKEF CC(C)N(/C(CC1CCCCC1)=N\P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C 101959695 XRRBSBDDYYEHQN-RQZHXJHFSA-N 456.567 7.740 30 1 JKEF Cc1ccc2nc(Oc3ccccc3)c([C@H]3C(CC#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2c1 101991305 PCRRKZDVDGDGFF-RUZDIDTESA-N 487.515 6.050 30 1 JKEF CCCCCCCCCCNc1cncc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 104932037 CFGFRQSCLSRLES-UHFFFAOYSA-N 463.466 7.859 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)C(=O)O 118937166 FCQSIIVNJCMJLB-SHJPYBTPSA-N 470.738 7.480 30 1 JKEF endogenous,in-man CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C(=C(\O)OCC)/C(=N\c2ccccc2)C[C@@]1(C)O 169354550 JCQJROOXIVOBGT-YCLVIAKRSA-N 457.954 5.336 30 1 JKEF Cc1ccccc1/N=C(\C[N+](=O)[O-])N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 169720733 RFSJDDGYYZSVAQ-HFNVWCFFSA-N 491.979 5.546 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@H]3O)[C@H](C)C(=O)OC 255223688 KREJDSDDOCJSGN-FZLVDQPGSA-N 484.677 5.456 30 1 JKEF COc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1 299837916 PPRLNUYACQGOHB-IWGRKNQJSA-N 498.534 6.263 30 1 JKEF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)cc2)c1C 586947514 QDHHFZIPFWIPHR-UHFFFAOYSA-N 470.476 5.538 30 1 JKEF O=C1c2ccccc2-c2cc(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)nc3ccc(O)c1c23 586987450 WMMCNRRERYCBMO-UHFFFAOYSA-N 457.301 5.096 30 1 JKEF CCCCCCCCOc1cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2cc1Br 587073182 GCWZOYYNBVHOOP-UHFFFAOYSA-N 489.885 7.992 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(-c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)cc3)CC4)nc2c1 587075735 JUMNXINNAGOWGB-BOPFTXTBSA-N 467.359 7.443 30 1 JKEF CCCCCCCCCCCCCCc1c(C)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366791 ZUJWXZLCBYTFMN-UHFFFAOYSA-N 485.712 10.209 30 1 JKEF CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1)(c1ccc(C#Cc3ccccc3)cc1)CC2=O 587466208 JLQUKQUZDMCOBL-JGCGQSQUSA-N 476.547 6.793 30 1 JKEF CC(C)(C)C(=O)Nc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883152 YPYWXVOOFKZDNK-UHFFFAOYSA-N 496.232 5.451 30 1 JKEF CC(=O)Nc1ccc(NCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587884156 GTGSBVUEWMYOFE-UHFFFAOYSA-N 480.395 5.274 30 1 JKEF COc1cc2c(cc1OC)[C@](c1cccc(C#N)c1)(c1cccc(CN3CC=CC3)c1)N(C)[C@H](C)C2 962616598 BIBBFBHHIBWXJB-UVDDSOTQSA-N 479.624 5.116 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(-c2cccc(Br)c2)cc1 963197892 UKWXGOXOADJTGJ-URLMMPGGSA-N 479.421 7.328 30 1 JKEF Cc1cc(C=C2SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 1857621482 DHRLFEJASBKCIX-UHFFFAOYSA-N 476.045 7.294 30 1 JKEF COc1ccc(-c2nnc(COc3ccc(/C=N/Nc4nc5ccccc5s4)cc3)o2)cc1 1911575529 XVEIAWASHLEHJJ-AFUMVMLFSA-N 457.515 5.380 30 1 JKEF 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5.624 30 1 JKEF CCc1nnc(-c2cc(C(=O)N3CC[C@H](c4ccc(C#N)cc4)C[C@H]3C)c(C)cc2C2CCC2)[nH]1 150333052 UQQCOLUQWOZIJT-XXBNENTESA-N 467.617 5.890 30 1 JKEF CCCCCCCCCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169322508 ZCTXUTKEMFOJNH-JXMFKSIYSA-N 458.683 6.678 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCC 169622610 YENDKDTUPLAVGD-MGBGTMOVSA-N 464.907 12.975 30 1 JKEF C/N=C1/CC(C)(C)C(=O)OC2=C1[C@@H](c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O 169696735 BYRKIAPEYJZBGQ-ZWHBUZGISA-N 486.593 5.810 30 1 JKEF COc1cc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC(F)F)CC2)C3)cc(C#N)c1F 169708769 GBNJNJPEBSZUOQ-QWQODOGXSA-N 482.506 5.082 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)OC 473123214 LFWZOMQGMLOAJC-FGNXVCFHSA-N 470.738 7.586 30 1 JKEF C=CCc1cccc2nc(CSc3nnc(-c4ccc(Cl)cc4Cl)n3CC(C)C)[nH]c12 586965656 UKMOHLZVHPJQAS-UHFFFAOYSA-N 472.445 6.805 30 1 JKEF CCCCCCCCOc1cc2nc(-c3c[nH]cc3-c3scnc3C)[nH]c2cc1Br 587028365 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30 1 JKEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2ccc(C#N)cc2)C1 82159478 OXUKQKXDWHMZAZ-PMACEKPBSA-N 499.615 5.295 30 1 JKEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(Cl)c(Cl)c4)cc3)c(=O)oc12 95563465 MBQJCZNIECHMGI-SOFGYWHQSA-N 467.328 5.340 30 1 JKEF CCCCCCCCCCN(N=O)c1ccc([N+](=O)[O-])c(N(CCCCCCCCCC)N=O)c1 95601846 MUAXDPCUARJGQH-UHFFFAOYSA-N 491.677 8.852 30 1 JKEF O=C(OC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccccc1 101985683 KFIKSXXANRHTHP-PUZFROQSSA-N 470.952 6.804 30 1 JKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 103895135 GDFHQXKZSFHYCU-RWQPPOFESA-N 472.629 6.688 30 1 JKEF C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)C[C@@H]4C[C@@H](C)C(=O)O4)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O 138122900 DETZLZBJHDSRCR-QXPHUOPYSA-N 468.678 7.110 30 1 JKEF C[C@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccc(Br)cc1)N[C@@H]2c1ccc(Br)cc1 169322076 HGKQCIHPZXQRKN-XKGHGYOYSA-N 478.228 6.234 30 1 JKEF 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JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 587881086 MMHYGFPNCXATKP-UHFFFAOYSA-N 469.324 5.191 30 1 JKEF C=CCc1cc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)cc(OCC)c1OCCC 962646632 UWJNOHVVKOTQCS-MVSFAKPFSA-N 482.668 6.439 30 1 JKEF N#Cc1ccccc1C[C@]1(c2cccc(C(F)(F)F)c2)c2ccsc2CCN1Cc1ccco1 962700147 BWSSTDOEHWJRJA-SANMLTNESA-N 478.539 6.776 30 1 JKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CCC[C@@H](c2ccc(C#N)cc2)C1 963842024 USIUBHVYCLFDGA-VNZAXJPBSA-N 474.601 6.056 30 1 JKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4ccc(Br)cc4)[C@@H]2CC[C@]1(O)C3 1772613524 YGYATHKSRGECRO-MANNIYNOSA-N 487.482 6.407 30 1 JKEF COc1ccc(/C=C2\CC(C(=O)Nc3ccc(OC)cc3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1 1772616514 NWORMGVPNMKRND-LKNRODPVSA-N 483.564 5.797 30 1 JKEF CC(=O)O[C@H](CCC(C)C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C 2356486367 OPFQQTJHHNTXGE-ZRTNOYHMSA-N 498.704 6.456 30 1 JKEF C=C1[C@H]2CC=C3[C@H](CC[C@]4(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)CC[C@@]34C)[C@]2(C)CC[C@H]1C(=O)O 2356563574 JLQXMBYEYUNDFM-BZWIQRMTSA-N 468.678 7.270 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C[C@]1(C)CCC[C@@]1(C)C(=O)C=CC(C)(C)O 2356655677 KKCZRODZKAGQFG-NSOVKSMOSA-N 456.623 5.640 30 1 JKEF C=C(CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 2356662581 XKWUSRDPCNKMFH-SFRHGCJQSA-N 484.765 8.117 30 1 JKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)[C@@H]2[C@]1(C)O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356665748 NGHPOLNAZWJUCF-XUFWGHNBSA-N 454.695 6.837 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OC[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@H](C)[C@H]2C1 2356713772 RKZYIKOFJUIEIF-RNTWBITASA-N 494.801 7.975 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C[C@@H]2C1=C)[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1CC3)C(C)C 2356720909 NKDDWRFPMADJKX-MXMNECEMSA-N 454.695 7.176 30 1 JKEF CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](/C=C2/CCOC2=O)(CO)OC1=O 34800478 BUPJTRCQJZCMHE-LWZOXVNOSA-N 460.655 6.502 30 1 JKEF CCCCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 36184777 RHLSJKFNBOLRBL-UHFFFAOYSA-N 470.454 5.228 30 1 JKEF CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2cccc(Cl)c2)c2ccccc2)n1 36331323 QZSVSHBIKTXRRA-VWLOTQADSA-N 482.072 6.767 30 1 JKEF CCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 38157447 BCWRLEXSMMOTFY-XCZPVHLTSA-N 496.778 7.362 30 1 JKEF CCCCCCCCCCCCCC[C@H]1CO[C@@H](CO[P@@](=O)(O)OCC[n+]2ccccc2)C1 43888417 VMRQFBVUBFCALB-CLJLJLNGSA-O 484.638 6.604 30 1 JKEF COc1ccc([C@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3SC(C(C)=O)=C(C)N32)cc1OC 49089904 QMBCLUZAEGJKMG-ZEQRLZLVSA-N 476.598 5.173 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)CCCCCC 49694640 VWJLTKIYNOMJGP-UHFFFAOYSA-O 478.719 8.258 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]12 64512466 XROBZOZQCIQCRT-KTYMJOEPSA-N 486.693 5.239 30 1 JKEF CCCCCCCCn1cc[n+](C(c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1 72111399 MXPNDOAOECGSPL-UHFFFAOYSA-N 485.306 8.387 30 1 JKEF COc1cc([C@@H]2/C(=C/c3ccc(F)cc3)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC 84596967 YZOCCKPKVYXGIX-NUZRTGFDSA-N 494.515 5.289 30 1 JKEF CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(-c3cccc(C#N)c3)ncn2c1 96284243 AHBILQJMYIFOKN-HSZRJFAPSA-N 478.581 5.521 30 1 JKEF CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]34C[C@](C)(CC[C@]3(C)CC[C@@]21C)C(=O)O4 100779345 NCFVZZZXSIOSQB-ZYQMZAFASA-N 468.678 6.007 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1CCC2=C(CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@@]4(C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 100829617 GVBMRRFNKPJHKN-QFCOLZKTSA-N 470.694 7.638 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCC/C(NCc1ccc(O)cc1)=C1\C(=O)O[C@H](CO)C1=O 101515175 MNNMCDOZYMPKIW-NPJIAGGLSA-N 473.654 5.704 30 1 JKEF CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCC(=O)O 144709629 PXPBIOGHEZNCGB-UHFFFAOYSA-N 494.845 10.973 30 1 JKEF O=C1C(c2ccc(Cl)cc2)=C(c2ccc(Cl)cc2)[C@H]2[C@H]3CC[C@@H](C3)[C@@]12N1CCCCC1 169345556 NZCNWIBMORFUMV-ALYLFKNPSA-N 452.425 6.758 30 1 JKEF CC1(C)O[C@@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](O)O1 255287990 ZWXPNDUTGNVQEU-KBMWVASHSA-N 470.694 6.062 30 1 JKEF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc(C#N)cc(Cl)c3[nH]2)c1C=O 586968912 YCKFTHFAVQRTHR-UHFFFAOYSA-N 456.358 5.399 30 1 JKEF C[C@H](C#N)c1cccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587340728 VRMNULVEHXIFRI-QHFKPOADSA-N 463.508 6.461 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(OC)=C[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587477752 IQULQYOHFJSKDH-ZTOMLWHTSA-N 484.633 6.268 30 1 JKEF CCCCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cc(Cl)c(F)cc12 587630958 FNYQMXZAVQWCSV-FQEVSTJZSA-N 450.982 5.618 30 1 JKEF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1c(Cl)cc(C(F)(F)F)c(F)c1F 587656087 WBCMNVBIAVBMGS-UHFFFAOYSA-N 472.747 6.281 30 1 JKEF C=CCC[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587683547 UQQQAYWEVAKGDV-XCLFUZPHSA-N 453.193 6.095 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2cccc(C(F)(F)F)c2)(C(F)(F)F)N1 587712642 PWLCNWDCBLVLGG-XTZNXHDOSA-N 498.236 6.172 30 1 JKEF CCCCc1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883334 HDKSHJKLGDLTJO-UHFFFAOYSA-N 450.409 6.713 30 1 JKEF Nc1ccc2oc(-c3cc(F)ccc3C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc2c1 587894104 SXHRVGGGEMDYPD-UHFFFAOYSA-N 468.315 5.233 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(OC)c(Cl)cc2[nH]1 587957728 RKIFNRLRZRWNAO-ZHACJKMWSA-N 475.161 9.975 30 1 JKEF CCCCCCCCCCCC[C@]1(c2ccccc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962560598 CWXLCJXUAZPMBD-NJHZRGNWSA-N 465.722 8.135 30 1 JKEF CCOC(=O)CC[C@]1(c2ccc(Cl)cc2F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188871 BEGKRQYGTGPMBC-XTEPFMGCSA-N 476.979 6.189 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12c1ccccc1C(=O)c1c([N+](=O)[O-])ccc(O)c12 963191562 PCWJGZVHNZGAIG-FYBSXPHGSA-N 487.515 5.260 30 1 JKEF CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=C(O)c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4 1772575902 AQOOSSPVYSSBKE-UHFFFAOYSA-N 478.541 6.001 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCCN1C[C@H](C)O[C@@H](C)C1 1772596728 JASPEMSBYOCAKN-CGNNYBMUSA-N 478.416 5.776 30 1 JKEF C[C@H]([C@H](O)C=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C 2356318680 MMQUESDXUKYFEN-CGWAMGICSA-N 472.710 5.456 30 1 JKEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCc2c[nH]c3ccccc23)C1=O 2356470808 KMDGCQCDKFMKAD-GFEOZUFCSA-N 486.656 6.337 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]34C)[C@H]12 2356520808 ZKXGQTBWNFNYIB-YNNNWYNSSA-N 454.739 7.594 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](OC(C)=O)[C@H](C)[C@H]1CC3)C(C)C 2356533438 FOMZTSGTXHXAFX-UKSFIXFGSA-N 452.723 8.436 30 1 JKEF CCCCCC[C@H](C)C(=O)C1=C(O)[C@]2(Oc3cc(O)c(C)c4c3[C@H](O[C@H](C)[C@H]4C)[C@@H]2C)N(C)C1=O 2356551064 YSKWCQSQBCPRCU-VJAMQHFCSA-N 485.621 5.448 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1CC3 2356575756 ABZNYECDEMYHLM-HIUNZWRRSA-N 484.765 8.021 30 1 JKEF C=C1CC[C@H]2CC[C@@H](OC(=O)CC(C)=C[C@H](OC(=O)c3ccc(Cl)cc3)C1)C(=O)C2(C)C 2356589649 MMHDNJVRFTXIQA-KSEOMHKRSA-N 458.982 5.859 30 1 JKEF C=C(CCC=C(C)C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356661732 NFFNKIUYXJDNKK-MAZIUXQCSA-N 466.750 8.660 30 1 JKEF C=C(C)[C@]1(CCC(C)=CCCC(=CC[C@@H]2OC(=O)C=C2COC(C)=O)COC(C)=O)CCC[C@@H]1C 2356801528 ROPJPFJCRZGQPV-DETITRACSA-N 486.649 6.170 30 1 JKEF CCCCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2109841 MXXKHRDDDODVAI-MUUNZHRXSA-N 472.589 5.108 30 1 JKEF biogenic C[C@H]1CCCCN1CCC/N=C(\O)c1cc(-c2ccc(Br)s2)nc2ccccc12 9598056 BBSHGNBBZYQYHI-INIZCTEOSA-N 472.452 6.295 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 38263921 RYGJNPJQWUVCBH-HYGRJHMASA-N 460.750 8.168 30 1 JKEF CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OC1CC[N+]2(CCCC2)CC1 43024319 JPJJLQSITIBTOK-UHFFFAOYSA-O 488.714 8.155 30 1 JKEF CCCCCCCCCCCC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)O)cc3OC)c2c1 43692934 VZGKUARQWBABBV-UHFFFAOYSA-N 478.633 7.256 30 1 JKEF C=CCOC(=O)N1CC[C@H](CNCc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)cc3)c2)C1 45202964 FBGNVAWWPFAQRL-HSZRJFAPSA-N 480.612 5.939 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@H]12 45301876 STMXBOBEUXVKJG-IVFNMFGASA-N 472.710 7.429 30 1 JKEF Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br 53294109 UFZKXRFAXDLHOV-UHFFFAOYSA-N 492.421 5.596 30 1 JKEF Cc1nccn1C[C@H](/C(=N/OC(=O)Nc1cccc(Cl)c1)C1CCCCC1)C1CCCCC1 58598635 ZEUMCWJPWAGZIU-HOTUONDNSA-N 471.045 7.226 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 95099345 YVFUWFRLVWFNLF-XUHVJRSCSA-N 470.694 5.980 30 1 JKEF biogenic,in-vitro 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C[C@H]([C@@H]1C[C@@]2(C)O[C@@](C)(O1)OC2(C)C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356491983 UAMNQQSQGZMOGV-ZOBJHWNOSA-N 484.677 5.564 30 1 JKEF C=C(CC)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]43C)[C@H]12 2356563865 OVMIVBJJVBSTIJ-VECGAMGKSA-N 484.721 7.574 30 1 JKEF C=CC=C(C)CC[C@@H]1CC=CC=C(C)[C@H](O)CCCC=CC=CC=CC[C@@H](C)C(=C)CC(=O)O1 2356619189 WNPCQRJFINGYBP-JJZPZGAKSA-N 464.690 7.889 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]34C)[C@H]12 2356639731 BHBLUKZTORSDHW-NCTXOETASA-N 456.711 6.176 30 1 JKEF C=C(C)[C@@H]1O[C@]23O[C@@H]1C[C@@H](C)[C@H]2[C@@]1(C)CC[C@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3OC 2356659972 ZXZGAOUJNZOUEW-ZISWBRGSSA-N 484.721 6.117 30 1 JKEF C=C(C)CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)C=C(O)[C@@]3(CC=C(C)CO)CCC(=C)C 2356671681 HSPMLTXLCDAYRF-SSEXGKCCSA-N 476.613 6.629 30 1 JKEF C=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@]23C)[C@@]1(C)CCC(=O)O 2356728928 XXRAHMQIWCNBKA-VGCWMGDDSA-N 474.638 5.096 30 1 JKEF CCCCCCCCCCCC[C@@H]1C[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1 38150963 LEGXIMPSEODUMG-BVAGGSTKSA-N 456.715 7.688 30 1 JKEF CCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@@H](O)CO)cc1 43422722 VWVKGXCKCCHIJC-ZMKYDZQFSA-N 476.698 6.846 30 1 JKEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccc(Cl)c1)(c1cccc(Cl)c1)OCC(=O)N2 45483737 UQOQTGNAPADHDP-UHFFFAOYSA-N 488.374 6.131 30 1 JKEF C=CCc1c(OC)c(NC(=O)CCC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12 45495522 GBFSKOOTCYHLBN-UHFFFAOYSA-N 454.958 5.380 30 1 JKEF CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 49033242 HSEYCWKXEQJOKJ-QFIPXVFZSA-N 487.412 5.308 30 1 JKEF C=CCO[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21 62260174 XSEZQCJIHZKQHR-AREMUKBSSA-N 474.988 6.585 30 1 JKEF CNC[C@H](CCCCCC(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1)CCc1ccccc1 85630797 QXHXYARGSKAOFK-VUNQTZOZSA-N 451.607 5.361 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 85836331 YLLQOTIGQVCOEH-LJAQVGFWSA-N 450.792 10.464 30 1 JKEF biogenic,in-vitro C=CC(C)(C)c1c[nH]c2cccc(/C=C/[C@]3(C)CCC=C[C@H]3c3ccc4c(c3)[C@H](C(C)(C)C=C)CN4)c12 95486084 MVCGJRNXOCWOMO-GAGFWSAESA-N 490.735 9.506 30 1 JKEF biogenic,in-vitro C/C(=N\OCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1 95591929 KXDBQQXZJPVUBR-FDAWAROLSA-N 470.491 5.878 30 1 JKEF O=C(O)C1=C/C(=C/[C@@H](c2ccccc2)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2C1=O 101028236 UNTMAZDQCUPTIA-JRTNDBBKSA-N 476.484 5.666 30 1 JKEF CC(C)(C)c1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)no1 103290278 OCLIXQDGMSAKMJ-HJODHZIISA-O 496.672 5.290 30 1 JKEF Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(C#Cc2ccccc2)cc1C 147836805 CRCMJQBPKKKZGY-XUTLUUPISA-N 452.557 6.573 30 1 JKEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 238730749 KONNNLMXHUWJCM-MWVWHZMASA-N 454.739 7.328 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O 263614915 YIUHXZHKDQGNOC-UHFFFAOYSA-N 453.752 8.570 30 1 JKEF in-vitro CCCCCCCCCCCCc1c(-c2ccccc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990371 CCUAPDHKNFMVPD-UHFFFAOYSA-N 491.675 9.282 30 1 JKEF CCCCCCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2cc(C)cc(N)c2O1 587388122 WOOYWDRNEODDGN-CUNXSJBXSA-N 472.626 5.024 30 1 JKEF CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526985 UCWSTWOWJRLFDX-HKBQPEDESA-N 494.672 7.204 30 1 JKEF COc1ccc(Cl)cc1C#CCc1cc(Br)ccc1I 587918086 ZRRUYTGFRQNOSJ-UHFFFAOYSA-N 461.524 5.310 30 1 JKEF CC(=O)Nc1ccc(/C=C2\C(=O)c3ccccc3[C@]23NC2(CC2)Cc2ccc(Br)cc23)cc1 961327770 UZTWPZFWNYMDTN-KWXRMHBDSA-N 499.408 5.609 30 1 JKEF Cc1cccc2c1[C@](CC#N)(c1c(C)[nH]c3ccccc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863146 PEHVAZLPDUJTJK-PIIWDFAUSA-N 473.573 5.579 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1C1=CCNCC1 1772608213 VYXTZDPUHHIJQD-RUZDIDTESA-N 494.517 5.430 30 1 JKEF CC(C)(C)c1ccc(CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C#N)cc2)cc1 1772632136 PTUSGDDIJHOZKZ-UHFFFAOYSA-N 496.632 7.044 30 1 JKEF CC1(C)CCC(=O)C2=C1OC1=C(C(=O)CCC1)[C@H]2c1cc2ccccc2n1Cc1ccccc1 1857754157 IAKUQIHRCHTVLO-AREMUKBSSA-N 451.566 6.454 30 1 JKEF COc1c(C)cc(O)cc1C=C[C@](C)(O)CC(=O)C=C(C)CCC[C@@H](C)C(=O)C=CC(C)(C)O 2356438569 KQMOBTZIZPBRGT-NGOKVRLYSA-N 472.622 5.082 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)OC 2356452384 NLLYXLDQSXMKSE-SZUCFFFXSA-N 484.721 7.748 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@@H]4OC(=O)C[C@@H](O)[C@]5(C)[C@@H](C(=C)C)CC[C@@]3(C)[C@@H]45)[C@H]12 2356469827 BYCBJBLIOKGBPB-LOALVCMXSA-N 484.677 5.771 30 1 JKEF C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](OC(C)=O)CC[C@@]12C 2356572478 CCHVSRIXEWDLRJ-JBNIYKNQSA-N 468.766 9.216 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CC[C@@H]4OC4(C)C)[C@]3(C)CC[C@]23C[C@@]13CCC(=O)O 2356637501 UTGFMGGNDIKILM-RYEDSWOBSA-N 456.711 7.640 30 1 JKEF CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(CC(C)C)O1 2356715955 YCFBNOVXGOIKRF-UKPGIYTDSA-N 458.576 7.332 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]12C 2356730150 KNOGSODQMVSFAW-VLAKZYFJSA-N 464.602 5.808 30 1 JKEF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)Nc3cccc(C#N)c3)C=C2C)cc1 2356771100 QFXWQIBVICJUFK-CLCZQPDDSA-N 488.632 5.249 30 1 JKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@]3(O)CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC(=O)[C@]12C 2356830485 JIXHFAPZVZWJCW-NCAUHGBVSA-N 454.695 6.837 30 1 JKEF N#C[C@]1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2CSc2ccccc21 3981160 QULYQCVOPXIDGN-MUUNZHRXSA-N 489.084 6.519 30 1 JKEF Cc1ccc(C#C[C@@](O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cn1 13488756 NAEYWVZYJOIXPA-SSEXGKCCSA-N 454.533 5.103 30 1 JKEF Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1C#Cc1cnc(N)nc1 14957125 KERAXCVZALMMNG-UHFFFAOYSA-N 479.506 5.028 30 1 JKEF CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 19904452 ZQODHEJCJCMZJC-SDOXGACSSA-N 479.573 5.309 30 1 JKEF Cc1ccc(N/N=C(/N=N/C(=O)c2ccc(C)cc2)c2ccc(N(CCC#N)CCC#N)cc2C)cc1 31901445 BHUSAJPLLXLPIJ-GTYVONBOSA-N 491.599 6.312 30 1 JKEF CCOC(=O)C[C@H](C)[C@](C#N)(O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 31905428 LUMRFKALJSYCDH-HDAFZJAISA-N 456.479 5.211 30 1 JKEF CCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cccc[n+]2C)cc1 43411885 JPQVQRHPVXZITM-UHFFFAOYSA-O 453.691 6.450 30 1 JKEF CCCCc1[cH-]cc(CCc2ccc(O)c(OCC3([C+]4C=C(C(C)C)C=N4)CCCCC3)c2)[o+]1 85624447 PZIZNIJMTJFXKN-UHFFFAOYSA-O 462.654 7.641 30 1 JKEF biogenic,in-vitro CC1=C(C(=O)OCC(F)(F)F)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 95575058 BXEFHJJQCSOFFQ-HSZRJFAPSA-N 469.503 6.063 30 1 JKEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@H](c4ccccc4)O[C@H]1/C(=C/c1ccccc1)C(=O)[C@@]23C 96902429 YQBYUGCVCFORRE-ARRYWAROSA-N 456.538 5.040 30 1 JKEF CC[C@H](C)[C@H](NC)/C(O)=N/[C@H]1/C(O)=N\[C@H](CC(C)C)/C(O)=N\C=C/c2ccc(cc2)O[C@H]1C(C)C 100772954 ARFZEJYVBXGWDN-XNXOUXRZSA-N 486.657 5.361 30 1 JKEF endogenous,in-man CC(C)N(CCN(C(=O)Nc1cc(F)cc(F)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1)C(C)C 101641100 JKOOPSADPKSMQR-FNHKZSGOSA-N 494.630 6.300 30 1 JKEF N#Cc1ccc(Cl)c(-c2ccc(C(=O)c3cc4cc(-c5cc(C#N)ccc5Cl)ccc4o3)cc2)c1 103179262 QALHKVOWGHZLBO-UHFFFAOYSA-N 493.349 8.048 30 1 JKEF CCCCCC/C(S)=N/C/C(S)=N/C[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 169360802 FNZKCWXEVYFTES-HKXDHNKDSA-N 454.702 5.608 30 1 JKEF N#C[C@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc[n+](Cc2ccc(Cl)c(Cl)c2)cc1 169730380 LAKUZJWKBAEULF-DYESRHJHSA-N 477.327 5.077 30 1 JKEF C=C[C@@](C)(CC/C=C(/C)CCC[C@H](C)[C@@H](O)C(=O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 238762761 IBXOWQCHSYNZMN-LMVQGTATSA-N 486.649 5.860 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@]4(C)CCC(C)(C)[C@H](O)[C@@H]4CC[C@@]32C)[C@@]1(C)CCC(=O)O 238764910 LFHTWGSQLNJCTB-SORFQAHDSA-N 458.727 7.480 30 1 JKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]21C 253680569 FCPHDLSQAXUPEJ-LJMSGFBISA-N 486.805 7.646 30 1 JKEF C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 255259848 PSGZJRMCJXCHRB-WVXKUFODSA-N 488.709 5.003 30 1 JKEF COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1 473136634 TVXHJIDNWXNUMN-UHFFFAOYSA-N 490.013 6.152 30 1 JKEF CCCCCCCCOc1cc2nc(C34CCC(CO)(CC3)CC4)[nH]c2cc1Br 586895623 QDIUVZXCWUCAKW-UHFFFAOYSA-N 463.460 6.649 30 1 JKEF CC(C)Oc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Br 586909908 FYMVJKCHAYTILM-HSZRJFAPSA-N 463.416 5.762 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H]3SCCc4sccc43)[nH]c2cc1Br 587036984 QDJXKKNDLKEBLU-OAQYLSRUSA-N 479.509 7.505 30 1 JKEF C=CCNS(=O)(=O)c1cccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)c1 587364834 IHHVSFSZKRCXMH-UHFFFAOYSA-N 470.550 5.788 30 1 JKEF Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1CCc1ccccc1 587578421 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c4c[nH]c5ccccc45)NC(=O)[C@]23C(=O)C=CCC1 2356573665 WDTVRLZSWNFOOH-HBCPLVOWSA-N 498.667 5.683 30 1 JKEF CCCCCCCCCCCCCCCCC=C(Cl)CCC=CCCCC[C@@H]1OC[C@H](N)[C@H]1O 2356597583 MOBARKDTJFXOAP-OIFRRMEBSA-N 498.236 8.964 30 1 JKEF C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@]12C 2356780636 FTAGJUIGTTZRGX-QCRFWVGLSA-N 460.743 6.501 30 1 JKEF C=C[C@@H](COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br 13661617 JCRUFIHIIRWYGT-QFIPXVFZSA-N 486.431 5.411 30 3 JKEF CCCCCCCCCCCCOS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 14261710 ZDPLMCFCTDVCQG-UHFFFAOYSA-N 469.688 7.204 30 1 JKEF COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl 14951770 XHRFFDAZHQMDPM-UHFFFAOYSA-N 497.382 6.496 30 1 JKEF N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4c(C#N)cccc34)c2F)c1 40861702 KHGOZPBXQQRDPS-UHFFFAOYSA-N 481.712 6.244 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)Cc1ccc(NS(C)(=O)=O)cc1 43470052 VQQZEYGFUDENKO-KHPPLWFESA-N 478.743 6.754 30 1 JKEF CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44156909 BSFNEZGCJQLGLA-SHGRAUEJSA-N 460.699 5.145 30 1 JKEF COc1ccccc1/C=C(/Sc1ccc(Br)cc1)C(=O)c1ccc(Cl)cc1 64475194 QEZAHQXPISWCDR-KGENOOAVSA-N 459.792 7.127 30 1 JKEF CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C)[C@H](O)C1 86029071 FAIBWMGLHJMWQD-NLLIMUFSSA-N 456.711 6.319 30 1 JKEF in-man CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1ccccc1OCC(=O)O 96176478 ACZLIRJMXLSEJN-QHCPKHFHSA-N 491.565 5.394 30 1 JKEF C[N+]1(CCCOCc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505092 BWVYXPYWNXXIEZ-FCTJLKJMSA-N 479.688 6.881 30 1 JKEF CC1=CSC2=NC(/C=C/c3ccccc3)=C(C(=O)/C=C/c3ccccc3)[C@@H](c3ccccc3)N12 103005770 AQSYOIFMHKVMDS-AXQMZRNZSA-N 460.602 7.257 30 1 JKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1 103201780 PKBSHMZXSCNEKW-DHUMLWCZSA-N 480.919 6.115 30 1 JKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1 103203102 JOTOPDAQRLKHPV-POKWAZPYSA-N 462.929 5.975 30 1 JKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccc(Cl)cc2)/C1=C(/O)OCCOC(C)C 104097196 PEGJSPPWUQXUOK-WWHGPHDISA-N 486.033 6.572 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCCCCCC 111345109 IDJYSQCASWJCLM-PXLJZGITSA-N 492.961 13.611 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)C(=O)O 118937167 FCQSIIVNJCMJLB-XLERUSBVSA-N 470.738 7.480 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCC[C@H](C)CCCCCCCCC[C@H](C)CCCCCCCC 136839329 BTOHWFWHWJJMDX-GPOMZPHUSA-N 492.961 13.611 30 1 JKEF CCCCCCCCn1cc(CO[C@]2(C(F)(F)F)Oc3ccccc3C=C2C(=O)OCC)nn1 169309344 MHKXAMNELXREMP-QHCPKHFHSA-N 481.515 5.453 30 1 JKEF CCCCCCCc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCCCC)c1O2 238776674 UIJKNDVMZLJQPZ-UHFFFAOYSA-N 484.589 7.147 30 1 JKEF C=C1CC[C@]2(C)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C 255262331 RGPHNLFLNZTGEY-CYAGRNODSA-N 484.765 7.566 30 1 JKEF C/C(=C\CCC/C(C)=C/C(=O)C[C@@]1(C)CC[C@@H](C(C)(C)O)O1)CC/C=C(\C)CC[C@H](O)C(C)(C)O 473085972 ACQJQRDRWQGINF-BOWARTFTSA-N 492.741 6.356 30 1 JKEF Brc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Br 586913741 RZVKGZMOOKCTFW-HXUWFJFHSA-N 484.232 5.737 30 1 JKEF C[C@]12C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 587529314 NKMDDLCJKCWGPK-GFQMRJKDSA-N 472.625 5.980 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)cc1OC(F)F 587892293 PBIZBTNMXZDVRZ-UHFFFAOYSA-N 463.105 5.068 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 587904234 FZAYBIFFGAAOAP-UHFFFAOYSA-N 454.953 6.906 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2 587909516 YJMXOQOHXZJXME-UHFFFAOYSA-N 483.010 8.112 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(Cl)nc(Cl)c2[nH]1 587958349 FKAGIKJUVQJHEP-KTKRTIGZSA-N 480.568 10.015 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)[C@H]5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 957790922 QIDASZUNMKINBL-PHZBUMTGSA-N 464.646 6.159 30 1 JKEF CCOC(=O)[C@@]1(CC#N)CCN(Cc2ccccc2)C[C@]12NCCc1cccc(-c3ccccc3)c12 962666882 SZYLPOYGKOOYSO-FIRIVFDPSA-N 479.624 5.064 30 1 JKEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cccn2-c2ccccc2C(F)(F)F)N1 962693820 BBKFDKIZQVXFKG-LPHOPBHVSA-N 472.360 5.342 30 1 JKEF CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164639 ABDPFROUAZZNDV-WMZOPIPTSA-N 469.784 5.769 30 1 JKEF CC(C)=NO[C@@H](C)C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1 1772616318 OBCFGHQPCUAYEE-QZEGLACASA-N 466.541 5.704 30 1 JKEF C[C@H](NC(=O)C1(C#N)CC1)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@@H](F)C2)cc1 1772650179 WVNZZLAANZEHMN-UQJUWTFNSA-N 483.534 5.228 30 1 JKEF CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CCC1(C)C)[C@@H]2c1cc2ccccc2n1Cc1ccccc1 1857643394 PBFMTNYVFYRFSD-HHHXNRCGSA-N 479.620 7.090 30 1 JKEF COC(=O)[C@]1(C)C[C@@H]2[C@](C)(CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]23C)[C@@](C)(O)C1 2356341351 MHNISCKQPOFKLG-CDGQKMLVSA-N 494.672 6.147 30 1 JKEF C=C(C)[C@@H]1[C@H](O)C[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC=C(C)C(=O)OC)CC[C@]23C)[C@@]1(C)CCC(=O)O 2356418466 KHDLMBQTYGGSPY-UATZMFDNSA-N 486.693 6.329 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CC(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356468134 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C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C/C(=N\N(C)C)[C@@]32C)O[C@]12CC[C@@H](C)CO2 299815658 WPCHTIUQWSHWAJ-GKVAPAHXSA-N 472.714 5.321 30 1 JKEF Cc1ccc2c3c(cc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc13)-c1ccccc1C2=O 586993538 OKXNISBZXZRDDD-UHFFFAOYSA-N 491.353 7.155 30 1 JKEF N#Cc1ccc2nc(Cc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)[nH]c2c1 587245177 PVVGVMYZEJJWEH-UHFFFAOYSA-N 470.532 6.386 30 1 JKEF COc1ccc(C=Nc2ccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)cc1 587743162 WAEXUAGKVHFSPO-PUAOIOHZSA-N 467.382 6.145 30 1 JKEF COc1cccc(/C=C\c2cc(C(=O)O)c3cc(C#Cc4cc(Cl)ccc4OC)ccc3n2)c1 587909088 PYEFWMPFMRCNSV-XFFZJAGNSA-N 469.924 6.174 30 1 JKEF C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)c1)CCC=C(C)C 653739779 QSUALFDJJSKYAK-NRTJYBGPSA-N 483.574 7.693 30 1 JKEF C=C(C)COc1ccccc1[C@@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963905396 WXZMNEDIMRLVHH-NLFFAJNJSA-N 451.563 5.676 30 1 JKEF Fc1cccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4cccc(F)c4F)c3)cc2)c1F 1857552072 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474.005 5.373 30 1 JKEF C/C(=N\OCCF)[C@H](Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O 28702654 JOEZILCXUGREHZ-ZMRKYAEKSA-N 472.488 5.016 30 1 JKEF CCc1c(Cc2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc(C#N)cc2)[nH]c1=O 28862944 CWMRFRMALNULQF-SNAWJCMRSA-N 456.398 5.907 30 1 JKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C(CC[C@H]5C(C)(C)[C@H](O)CC[C@]45C)[C@@]3(C)C[C@@H](O)[C@@]21C 39182741 OCPDJYBIJZKBMJ-BYIHUHFJSA-N 456.711 6.319 30 1 JKEF CCCCCCCN(CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)O)cc1 49777255 OVFOBBSNKZOIAS-UHFFFAOYSA-N 468.638 5.957 30 1 JKEF COc1ccc(-c2c(C#N)c(OC)nc(-c3ccc(Cl)cc3)c2Sc2ccc(Cl)cc2)cc1 49793969 LEWKYDQWFVIDAL-UHFFFAOYSA-N 493.415 7.762 30 1 JKEF COc1cc(N2CCN(CC(C)C)CC2)ccc1Nc1nc(Nc2ccccc2C#N)c2cc[nH]c2n1 53190791 HUMUNFMWVZIXCU-UHFFFAOYSA-N 496.619 5.103 30 1 JKEF N#Cc1cccc([C@]23CC[C@H](N(CCNCCF)C(=O)Nc4cc(Cl)nc(Cl)c4)C[C@H]2C3)c1 64264677 PYMMJBIDAKHWTG-VAXXYWNWSA-N 490.410 5.163 30 1 JKEF CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](/C=C/c2ccccc2)c2ccccc2)=C(O)O1 100785376 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C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587528898 FZDNBFCALYCBNM-OVKPYLPJSA-N 456.626 6.577 30 1 JKEF Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccccc1F 587568874 ONODEAOSVLORRT-LEAFIULHSA-N 468.484 5.710 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1 587906318 ABPNYAJPPHRHLC-DTQAZKPQSA-N 454.913 5.699 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1-n1c(-c2ccc(C)c(C)c2)cc(C(=O)O)c1C 587916497 LJMVFFFCWYCRIS-UHFFFAOYSA-N 487.958 6.969 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(S)nnc2-c2ccc(C(C)(C)C)cc2)cc1 587918887 MMMXNLZFDVIIFT-UHFFFAOYSA-N 474.029 6.582 30 1 JKEF N#Cc1cccc([C@]2(CCc3ccc(F)cc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962700228 PZYORSMUEOSVDJ-ZCYQVOJMSA-N 486.440 5.331 30 1 JKEF COc1ccc([C@@]2(c3cccc(N)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1OC 963188590 KJKVUENQVVWSPZ-IZEXYCQBSA-N 475.592 5.701 30 1 JKEF Cc1cc([C@@]2(c3ccc(Cl)cc3Cl)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)ccn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c1c[nH]c4ccccc14)C3=O)C2(C)C 2356607106 ABTDHHPHHKFQBT-WCYRKSIYSA-N 458.646 6.091 30 1 JKEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(CO[C@@H]4OC(=O)[C@@H]5[C@H](C)CC[C@@H]5[C@H]4C)CCC[C@]23C)C1 2356661349 YJNGTOCZBIVAGW-QGMUHWPSSA-N 454.695 7.320 30 1 JKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 2356716402 LMWOKDPRSOTNNS-OKVBTBTCSA-N 456.711 6.629 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 2356742383 OYIAJMJBKJAEIE-VOTIWOEPSA-N 468.678 6.931 30 1 JKEF COC1=CC(=O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O 2356760523 RAQPWGPWQAWCCG-UHFFFAOYSA-N 492.744 9.247 30 1 JKEF C=C(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 2356810501 AYHPXOSZMPCDFZ-XNMKRGEFSA-N 478.739 7.238 30 1 JKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 2356848021 PBTCJZMDQIVMQF-RMTRUIEYSA-N 452.679 7.045 30 1 JKEF O=C1C=CC2(O[C@H](C3CCCCC3)[C@@H](C3CCCCC3)O2)[C@H](SC(=O)c2ccccc2)C1 6041747 STDVYXCKSZTSQL-UBFVSLLYSA-N 454.632 6.099 30 1 JKEF C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H]([C@H](C)CC/C=C(/C)C(=O)OC)[C@]3(C)CC[C@]23C[C@]13CCC(=O)O 14693797 IVXMRCQSVUIHRC-VOHVTZNESA-N 484.721 7.582 30 1 JKEF endogenous,in-man CCN(CC)CC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27086237 CLTZYVZRCAOKFU-NIUAFPNCSA-N 489.969 6.061 30 1 JKEF C[C@@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1cc2ccccc2o1 28337739 XSYDOOZZKIKPAM-OAHLLOKOSA-N 458.518 5.743 30 1 JKEF COC(=O)C(C)(C)CO/N=C(\C)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28760889 VKQNSQUUFNZWMB-WPWMEQJKSA-N 459.583 5.811 30 1 JKEF N/C(=N\C[C@H]1CCCO1)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O 34802779 QFBLPOMDKACUOR-OAHLLOKOSA-N 479.389 5.163 30 1 JKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@](O)(C(=O)OC)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 40394787 FXOGEPKTXCIWPW-MGWFEFEVSA-N 472.710 6.357 30 1 JKEF CCCCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 44323084 AFZMDYLYISIZCL-SHQCIBLASA-N 488.577 5.724 30 1 JKEF C=C(C(=O)OCCCCCCCCCCN1CCN(C)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 73297774 YCIHWEQHQVECRF-RNJDCESWSA-N 486.741 5.796 30 1 JKEF C=C(C)[C@@]12CC[C@@H](C)[C@@H](C)[C@@H]1C1=CC[C@@]34C[C@@]35CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]1(C)CC2 95485939 VLVGPVPEDHLDIX-YCUOMJJVSA-N 450.751 8.335 30 1 JKEF biogenic,in-vitro Cc1c(/C=C2\S/C(=N/c3ccccc3F)N(C3CCCCC3)C2=O)c2ccccc2n1CC(N)=O 101956470 HXBBTUHZNPLMBX-MWYWWUJJSA-N 490.604 5.511 30 1 JKEF CCCCCCCCCCCCCCCCCCN(C)c1ccc2nc(O)c(CCCC)nc2n1 104185659 KKBYYNNGZASWKU-UHFFFAOYSA-N 484.773 8.771 30 1 JKEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N3[C@@H]1Nc1ccccc12 201676762 BXHPPYWSGQKUIJ-RJBXWAARSA-N 489.704 5.620 30 1 JKEF COc1ncccc1CNc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 221208099 NPAITDZUKIYPBJ-FOCLMDBBSA-N 485.547 5.443 30 1 JKEF C=C[C@]1(C)CC[C@@H]2[C@@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)[C@H](C)CC)[C@@]21C 238772347 GPVCYNCHZGERJR-NEDRTXQDSA-N 462.627 5.031 30 1 JKEF C=C[C@@](C)(CC/C=C(/C)CC/C=C(\C)[C@H](O)[C@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 238780053 OXEKXGDCBFXSKR-RAQSSFSESA-N 486.649 5.572 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@@]21C 255246636 NLMNREAYBMUJOI-OREZPVLXSA-N 452.591 5.450 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255271380 UGZJUGATSRFPCD-LELHYRAASA-N 456.755 7.386 30 1 JKEF CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)[C@@H]12 299811044 PDQHAJKBOILQIS-WPCSXEEOSA-N 472.054 5.541 30 1 JKEF C[C@]12C=CC(=O)C=C1NC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)CC[C@H]12 473243895 FCSFHDMKKMNQRX-LWGQGPTJSA-N 480.652 5.583 30 1 JKEF COC(=O)c1ccc(Oc2ccc3nc(CCCCCC#CCO[C@H]4CCCCO4)[nH]c3c2)cc1 586910519 QJARBUHWVIBTFY-HHHXNRCGSA-N 476.573 5.791 30 1 JKEF CCCCCCCCOc1cc2nc(Cc3ccccc3C(F)(F)F)[nH]c2cc1Br 587097480 JDPLDHMEGMBHPX-UHFFFAOYSA-N 483.372 7.674 30 1 JKEF CCOC(=O)[C@H]([C@@H]1CCCc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21)[N+](=O)[O-] 587362276 GJFUEHGAOONOIY-KOSHJBKYSA-N 460.486 5.285 30 1 JKEF CCCCCCCCCC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600255 NFRVKQNKIPFROK-POURPWNDSA-N 458.598 7.780 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCc3ccccc3C#N)c2)N1 587734939 TVEQWILXZQGKRY-OWJWWREXSA-N 451.339 5.662 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(COc2ccc(Cl)cc2)cc1 587883207 AYBXLNYYTUEIRX-UHFFFAOYSA-N 458.772 5.936 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2cccc(C(F)(F)F)n2)cc1 587891837 PULVONFECYSLGQ-UHFFFAOYSA-N 479.285 5.910 30 1 JKEF CCCCCCCCCCCCc1ccsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897266 YRBBRGZMSXBZFG-UHFFFAOYSA-N 492.556 8.229 30 1 JKEF COc1cc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2cc1OC 587964639 FCIMDQZZHQTYTK-FPONGCGSSA-N 452.639 6.517 30 1 JKEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)N1Cc1cccs1 653861034 FVNYOENNGYGKGG-GKBXUSSOSA-N 460.852 5.908 30 1 JKEF N#CCCCCC[C@@]1(c2ccccc2I)c2ccc(F)cc2C[C@H]2CCCN21 963114500 UGCFYCXSNXQHDP-YKSBVNFPSA-N 488.388 6.168 30 1 JKEF CN1C/C(=C\c2cc3ccccc3nc2Cl)C(=O)/C(=C/c2cc3ccccc3nc2Cl)C1 1772630261 KTWCLCMVWDLOKA-ZIOPAAQOSA-N 460.364 6.071 30 1 JKEF CCCC(=NOCc1ccccc1)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772654192 BYAKQSSXAUNWKS-JJEZKPMQSA-N 475.673 7.626 30 1 JKEF CCCCNC(=O)Cn1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(O)nc1=O 1857545155 JUWRCSOGOJYHOV-UHFFFAOYSA-N 499.570 5.316 30 1 JKEF COc1ccccc1N/N=C(\C)c1ccc(-c2ccc(/C(C)=N/Nc3ccccc3OC)cc2)cc1 1857566732 AIMSBFIJYVXNTM-RWRHWQIFSA-N 478.596 7.043 30 1 JKEF C[C@H](C=O)CCCCC[C@H](CCC[C@H](C=CC(=O)O)Nc1ccc[nH]1)Cc1ccc(O)cc1 2356354546 LYFUXKHBIMUNEO-WMTXJRDZSA-N 454.611 5.956 30 1 JKEF CCCCCCC=CCCCC[C@H](CCN)[C@H](CC1(c2ccccc2)CCCC1)[C@H](C(=O)O)[C@@H](C)O 2356411968 DBVWVYJTXUHIGU-SHHHLKPLSA-N 499.780 7.638 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@@H]2C1 2356458033 DUDAGNQMEJGVDA-RQLKIHLPSA-N 498.704 6.600 30 1 JKEF CO[C@@H]1C(O)=C2[C@@H]3[C@H](C)[C@H](C)CC[C@]3(C)CC[C@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(C=O)[C@H](O)CC[C@@]3(C)[C@@H]12 2356483285 HLUVBIFRJRAYSU-CSXZUTCOSA-N 486.737 6.714 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@H]3CC[C@]12C 2356541918 ZMCRUDHUTIZNBA-VHVSTKMPSA-N 456.711 7.566 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3)CO 2356553950 NMCAFQWJQYPXBS-IZHXUOQOSA-N 456.711 6.631 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)[C@@H](O)C[C@@]34C)[C@H]12 2356599784 MEWOXIZAAMEXQJ-AABBRICLSA-N 456.711 6.176 30 1 JKEF C=C1CC[C@H](OP(=O)(O)O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)C=C[C@H](C)C(C)C 2356618425 RXGWGMRSBVGKEC-NMGAOUJYSA-N 476.638 7.758 30 1 JKEF CC(=O)O[C@@H](C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1OC1(C)C 2356661558 GQKGDFOPNMTQJF-SZQCPZBASA-N 456.667 6.270 30 1 JKEF C=C(C)O[C@H](C)CC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c(O)c1-c1ccc(O)cc1 2356682630 YWOIGRKRQVWRSB-OAHLLOKOSA-N 494.496 5.003 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C)C(C)C 2356821720 GEAOVZUTHMXBFG-VJUQHFKWSA-N 498.704 5.716 30 1 JKEF CCCCCCN1C[C@@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 26401747 HUYMZYOBXNGSJR-IPBRJLMOSA-N 456.715 6.063 30 1 JKEF C[C@H](NS(=O)(=O)c1cccc2ccccc12)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28705001 CMZSISNWAUQXBO-AFMDSPMNSA-N 475.013 6.058 30 1 JKEF Cc1cc(SC2=C(O)O[C@](CCc3ccc(O)cc3)(CC(C)C)CC2=O)c(C(C)(C)C)cc1N 38146857 RJBYUADDVILNHI-MUUNZHRXSA-N 483.674 6.807 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(Cl)cc1 82230873 QJMFRQNEYNPQBA-ZLWDCAQUSA-N 457.954 5.279 30 1 JKEF CC(C)=CC(=O)C[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 85641010 LCQDIZBSLNRIMH-DQTYNPBSSA-N 472.710 5.888 30 1 JKEF CC(C)=C[C@H](O)C[C@]1(C)O[C@H]1[C@H]1CC[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 95619405 NICHEDAQBKUSBN-VHECCYCLSA-N 488.709 5.424 30 1 JKEF endogenous,in-man C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)NCC)CC2)cc1Cl 95665449 JGBFLOIFRPGFCC-UHFFFAOYSA-N 457.014 5.092 30 1 JKEF CSC1=N/C(=N\c2ccccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccccc1Cl 100492256 KHQJSMZRXMZONF-NFFVHWSESA-N 454.083 7.893 30 1 JKEF Cc1ccc(/N=C2\SCCCCN2N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C=C[C@@]3(C(C)C)CC2)cc1 101865969 KDXBAIDZWXVDPI-OBPDYYPCSA-N 451.636 5.340 30 1 JKEF CC(C)[C@H]1CC[C@@H](C)C[C@H]1O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103173671 JWNYHUGJSRSIQE-SZGRODGGSA-N 457.521 5.738 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCCCC 116324144 OKQGOONCABNXHR-UUWRZZSWSA-N 478.934 13.365 30 1 JKEF CCn1c2ccccc2c2cc(NC(=O)C[C@@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21 205048785 REZIDSMJLKSTKW-QGZVFWFLSA-N 472.976 6.333 30 1 JKEF C=CCc1cc(OC)c(O[C@H](C)[C@H](OCCCCCCCC)c2ccc(O)c(OC)c2)c(OC)c1 224797247 HMPRJWPPAQNILT-PIKZIKFNSA-N 486.649 7.032 30 1 JKEF CC(C)C(=O)/C=C\[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 255281984 XWEGRIJJMPDPCT-GSLMLLFVSA-N 472.710 5.456 30 1 JKEF O=C(CCCCCCC(=O)Nc1ccc2ccnc(Nc3cccc(Cl)c3F)c2c1)NO 473102942 LYWPEQFLYUJPIU-UHFFFAOYSA-N 458.921 5.555 30 1 JKEF Nc1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2cc1N 586976784 PXCULRHGYICEKB-UHFFFAOYSA-N 455.747 5.256 30 1 JKEF C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587528498 AHTHYCQAILMGKL-KNJQDLJQSA-N 472.625 5.980 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)N1 587740758 FHEVNUXYICIMGE-MQNRADLISA-N 478.365 5.510 30 1 JKEF C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OC(C)C 587794037 OSIHWRGPLLETSE-NPMXOYFQSA-N 462.403 6.126 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(Cc2ccc(O)cc2)c1 587880847 FAKVPGWQFOMASH-UHFFFAOYSA-N 458.772 5.654 30 1 JKEF CCCCCCCCCCc1ccsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895853 HTCTVUZKRIYMNN-UHFFFAOYSA-N 464.502 7.449 30 1 JKEF N#CC[C@@]1(c2ccccc2F)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963009853 DSYIJABUMHAQLF-WNCULLNHSA-N 487.918 5.269 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccc(C(F)(F)F)cc1)c1ccsc1 963183977 CRNAOMVDBLWKEM-KAYWLYCHSA-N 474.551 7.182 30 1 JKEF C[C@@]1(c2ccccc2NC(=O)OCC(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194697 OEQUXLRTCWFTBV-AHWVRZQESA-N 479.502 6.184 30 1 JKEF C=CCc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc(OCC)c1OCCC 963198983 BPFWLZZYCCTHES-MFMCTBQISA-N 466.625 6.815 30 1 JKEF C=CC[C@]1(C2CC2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963205754 XXLIUCBLYFYUDH-SVEHJYQDSA-N 469.537 5.721 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCCCC(=O)O)c1ccc2ccccc2c1 963209907 YZZFJQMOWLGBMM-ZQWAWDFXSA-N 488.631 7.241 30 1 JKEF Cc1ccc(CC[C@]2(c3cccc(C#N)c3)c3cccc(Br)c3CCN2C)c(C)c1 963278916 DABWEHJMHJXXOB-MHZLTWQESA-N 459.431 6.302 30 1 JKEF CCCCCCCOc1ccc([C@]2(c3ccc(C)cn3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963505693 CRLBMFFVHOAHKS-YZNIXAGQSA-N 488.628 5.644 30 1 JKEF CCCCCCCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC 1857587689 SUWDWSNBGQFVRB-UHFFFAOYSA-N 451.563 6.616 30 1 JKEF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC[C@]12O 2356424924 ZCIRJYYPULPRMB-PVBCYLLPSA-N 488.709 5.326 30 1 JKEF CCCC=CC(Br)=C[C@@H](O)CCCCCCC=CC#CC#CCCC(=O)OCC 2356532592 PREFNHDXWDEDCP-DEOSSOPVSA-N 463.456 6.229 30 1 JKEF C=C1C(=O)O[C@H]2C[C@@]3(C)CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C)[C@@H]3[C@@H]12 2356565821 MPHDAXXJNDNMGF-NXMVOXOVSA-N 454.695 6.540 30 1 JKEF CCCCCCCCCCCCCCCCC=C(Cl)CCC=CCCCC[C@@H]1OC[C@H](N)[C@@H]1O 2356597580 MOBARKDTJFXOAP-DTXPUJKBSA-N 498.236 8.964 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCCCC[C@H](C)CCCCCCCCC=C[C@@H](O)C#C 2356691771 WLEHVRQCTXLQOO-CPCREDONSA-N 470.782 8.525 30 1 JKEF CCN(CC)CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1 1913792 KJHSHTNXOWOEJR-UHFFFAOYSA-N 469.741 6.079 30 1 JKEF C/C(=N\O[C@H](CC(C)(C)c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O 3946219 CQKSTWWICHXNAF-QALLZDEASA-N 482.580 6.700 30 1 JKEF C=CCc1cc(OC)c(O[C@H](C)[C@H](OC(=O)c2ccccc2)c2ccc3c(c2)OCO3)c(OC)c1 13311382 RJWAIUBGAOQMRT-DWXRJYCRSA-N 476.525 5.527 30 1 JKEF endogenous,in-man C#C[C@H](O)/C=C/CCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO 15269220 RYOORYDDTFATPC-XOERQBCYSA-N 464.690 5.698 30 1 JKEF C=CCSC1=N[C@@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@@H](c2ccccc2Cl)[C@@H]1C#N 17364079 BUCXZTZHAFAMEK-NYYTWLDWSA-N 484.952 5.706 30 1 JKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)Cc2cccc(NC(=O)OC)c2)oc1=O 28374145 BGLUGQYSSKZLMR-QFGRYDHGSA-N 467.562 6.135 30 1 JKEF COc1ccc(-c2cc(C(F)(F)F)n3ncc(/C(O)=N/C(C)(C)CC(C)(C)C)c3n2)cc1OC 34855376 CJKQSHSFSPJXKJ-UHFFFAOYSA-N 478.515 5.952 30 1 JKEF COCCN1C(=O)c2ccccc2[C@H](/C(O)=N/c2ccc3c(c2)OCO3)[C@H]1c1cn(C)c2ccccc12 34858342 JHGZGOFCBSOPNS-RRPNLBNLSA-N 497.551 5.122 30 1 JKEF C[C@@H](O[C@H]1CCNC(=O)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 36324183 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C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)C(=O)C[C@H](O)[C@]4(C)C(=O)O)C(C)C 2356660075 DFBCVZCHRMESFM-DMTGTLKJSA-N 484.721 6.659 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(OC)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 2356663096 SQYCEWLSBTZIBV-ZCNYSHDDSA-N 462.715 5.347 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)[C@@H]2CCC[C@H](C)C2)c1 2356753258 IGPVBCJYWAIGCI-CAKYRVLISA-N 470.694 7.518 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@@]2(C)c3ccc(C)c(CCC(=O)C(C)C)c3C=C[C@@]12C)C(C)C 2356854384 ROAFCAAVLHMLSQ-QLSGFAJWSA-N 480.689 6.518 30 1 JKEF Cc1cc(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc2c1OC(C)(C)C2 13821426 ZPNHTHYJDXMSOP-UHFFFAOYSA-N 499.039 6.063 30 1 JKEF CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1 14585794 SEHURCMYIALHJN-NEUDONKMSA-N 490.596 6.825 30 1 JKEF in-vitro C=C[C@H]1CN2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2C[C@@H]1CC1=NCCc2c1[nH]c1ccc(OC)cc21 14926849 JRXKTKLIGKLYDH-GWZHAIQQSA-N 494.639 5.823 30 1 JKEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 19830785 QFTOOBXZSGMXPM-YPTWUXFFSA-N 459.542 5.959 30 1 JKEF COc1ccc(C#Cc2ccc(C#N)cc2)c(C[C@@H](C)N(C)CCc2ccc(OC)c(OC)c2)c1 27657566 AXRIMQKRMWPTBJ-JOCHJYFZSA-N 468.597 5.089 30 1 JKEF COc1ccc(CCN(C)C#CCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC 40406003 LQVLOMINACNVQF-UHFFFAOYSA-N 465.018 6.095 30 1 JKEF CCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3nc3ccccc23)cc1)S(C)(=O)=O 43335255 OOTNSKYLOPWNDH-UHFFFAOYSA-N 489.641 6.785 30 1 JKEF CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](CO)/N=C(\S)NCCc1ccccc1 43411304 BLOPCLLBTBXELN-OAGJPYTESA-N 462.744 6.084 30 1 JKEF CCCCCCCCCCCC(=O)Oc1ccc(C(=O)c2ccc(OP(=O)(O)O)cc2)cc1 43443416 CXIZHUQCQRVLPZ-UHFFFAOYSA-N 476.506 6.215 30 1 JKEF CCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 49767748 TWLVZSJGQMPIPW-UHFFFAOYSA-N 457.785 6.958 30 1 JKEF C=CC(C)(C)Oc1c(OC)cc(-c2coc3cc4c(c(O)c3c2=O)C[C@H](C(=C)C)O4)cc1OC 59728857 XUNJCHOQUWRGCB-GOSISDBHSA-N 464.514 5.406 30 1 JKEF biogenic 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12.831 30 1 JKEF C[C@@]12CCC[C@H](/C1=N\O)[C@@H](c1ccc(Br)cc1)N[C@@H]2c1ccc(Br)cc1 169322079 HGKQCIHPZXQRKN-GNGIZAOSSA-N 478.228 6.234 30 1 JKEF CC(=O)C1=CC[C@@H](/C(C)=C2\C(=O)C[C@@H]3[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C@]32C)[C@@H]1/C=C(\C)C(=O)O 200453228 DRCDDMRLDIVBDU-KYDWWAPFSA-N 480.645 5.886 30 1 JKEF N#Cc1ccc(N[C@H](CC2CCCCC2)C(=O)Nc2ccc(-c3ccccc3)cc2)c2ccccc12 206817417 FZPJSMQLBRCCCC-WJOKGBTCSA-N 473.620 7.768 30 1 JKEF C[C@H](Oc1ccc(Cl)cc1)C(=O)ON=C1CCCCCCCCCCC(=O)O[C@H](C)CC1 472780598 JJGOHQRRWDORFT-UXHICEINSA-N 466.018 6.633 30 1 JKEF COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccc4F)n3)c2C#N)cc1 473136932 VHWZZRAHOPPSRF-UHFFFAOYSA-N 473.558 5.638 30 1 JKEF N#Cc1cc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2cc1C(F)(F)F 587020505 CBBVLKIYPMUJFI-UHFFFAOYSA-N 462.460 6.382 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(C#Cc4ccccc4)ccc32)N1 587780097 YIXSPQJGPBVQPP-QUGAMOGWSA-N 461.378 5.497 30 1 JKEF CCCCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc1Br 587895817 HLUWRDBESBIHAW-UHFFFAOYSA-N 459.236 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C=CCN(c1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 13487346 KDSAKVKHBZUHMM-QCENPCRXSA-N 485.716 5.966 30 1 JKEF Cc1ncc([C@@H](OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2ccc(C#N)cc2)n1C 13559211 WTJPUKFCGJXECG-MHZLTWQESA-N 452.945 6.098 30 1 JKEF C=CC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1 13862625 MEUGDBZTOYVIMJ-UHFFFAOYSA-O 473.681 6.566 30 1 JKEF C#C[C@@H](O)/C=C/CCCCCCCCCCCCC#CCCCCCCCCCCC#CC#CCO 14765225 WAHSICHAYKKWOI-OCFHQZTFSA-N 492.788 8.121 30 1 JKEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl 20561920 IOOYHZLHIAQPOX-ZXEIPFEGSA-N 463.933 5.274 30 1 JKEF C=CC[n+]1cn(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2c(NOC)ncnc21 28816582 IHLCRTBTFFGWCN-HLXOCUMZSA-N 478.705 7.024 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O)[C@@H](C)C(=O)O 34074871 DVORYMAGXQGBQK-IXXHGVNUSA-N 468.634 5.576 30 1 JKEF in-vitro 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224075284 LFWZYTLMZYUEFQ-HSZRJFAPSA-N 471.363 6.424 30 1 JKEF C=C1[C@H]2C[C@H](OC(=O)CC)[C@@]3(C)CC[C@@H]([C@H](C)[C@@H](OC(C)=O)C/C=C(\C)[C@H](OC(=O)CC)C2)[C@@H]13 238748874 IBPUPWQGPPRSFT-SFDSAJCBSA-N 474.638 5.547 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@@H]4[C@H](CC[C@H](O)C4(C)C)C3=CC[C@]12C)C(C)C 255226358 LIVBXKAVLWBDCR-FRRGXQJJSA-N 470.694 6.147 30 1 JKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](OC)C1=C3CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]3(C)CC[C@@H]12 255283632 YDFAHFSQGNVKOA-AMTWZWCBSA-N 456.755 7.960 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@H]5CC[C@]43C)[C@H]12 299814948 NIBNFSKXUCTRGP-HAUCMDCVSA-N 479.705 7.431 30 1 JKEF COc1ccc2nc3cc(Cl)ccc3c(N/C(=N/CCCN(C)C)c3ccc(Cl)cc3)c2n1 299854746 AMEUYJPNMOICGY-UHFFFAOYSA-N 482.415 5.909 30 1 JKEF C=CCSc1ncc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1Cc1ccccc1 587842751 GBIHCRSQGHATIO-NYHFZMIOSA-N 472.427 5.735 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2c(Cl)cnc(Cl)c2[nH]1 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JKEF C=C1[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]2(C)[C@@H]1C=C1[C@@H]2CC[C@@H]2C(C)(C)OC(=O)CC[C@]12C 2356493610 ZMWGNOQGBYBGGS-QSVGHXQCSA-N 468.678 7.110 30 1 JKEF COC(=O)C(C)=CCC[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC3 2356872183 YQAPMBXWOXXAAD-ICVLDRFISA-N 496.688 5.766 30 1 JKEF CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1-3 28966803 PBCHXRRHXGIKLI-WLRTZDKTSA-N 468.984 7.177 30 1 JKEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1cccc(-c2ccccc2)c1 35272816 OLZIDQKFMIKNAM-HHHXNRCGSA-N 466.537 5.126 30 1 JKEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(NOC(C)(C)C)c21 35873413 SZYFHJCTCHCAJY-JHLXXSCWSA-N 494.748 6.923 30 1 JKEF CCCCCCCCCCCC[C@@H]1C[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1 38150965 LEGXIMPSEODUMG-ZEQKJWHPSA-N 456.715 7.688 30 1 JKEF N#Cc1ccc(N/C(=N/[C@H]2CCCc3ccccc32)Nc2ccc(-c3ccccc3)cc2)c(O)c1 45227434 VCMKHKJSENRZQT-MHZLTWQESA-N 458.565 6.888 30 1 JKEF N#Cc1cccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)c1 45335044 MXLQXZHPVJGMTR-UHFFFAOYSA-N 497.480 7.431 30 1 JKEF N#CCc1c(C(=O)NCc2ccc(C#N)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45370287 PKUSYOCDQLCSJK-UHFFFAOYSA-N 486.362 5.714 30 1 JKEF Cc1ccc(CS/C(=C/c2ccccc2Br)C(=O)c2ccc(Cl)cc2)cc1 64380637 WRQNBAACESZTAG-HYARGMPZSA-N 457.820 7.568 30 1 JKEF Cc1ccc(-c2nc(CO/N=C(/c3ccc(OCC(=O)O)c(C)c3)C3CCCCC3)c(C)o2)cc1 66259771 SHXLLDXJMOMPMN-KDJFERLWSA-N 476.573 6.231 30 1 JKEF CCCCCCCCn1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc21 72111299 DXSABMOADCQBAV-QGZVFWFLSA-N 463.043 5.988 30 1 JKEF C=C(C(=O)OCCCCN1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 73298303 XEFODKFPGLXWDH-NZJKTDFXSA-N 464.650 5.030 30 1 JKEF COCCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 96176733 IERDYQVRVJEEQR-MHZLTWQESA-N 489.568 5.795 30 1 JKEF CCCCCCCCCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F 100817411 KWIFNVVMTBJYJA-UHFFFAOYSA-N 490.522 6.226 30 1 JKEF Fc1cccc(-c2nc3cnn(CCCc4ccc(C(F)(F)F)cc4C(F)(F)F)cc-3n2)c1F 103268835 KFACJUQZWFOUPR-UHFFFAOYSA-N 486.366 6.394 30 1 JKEF CC(=O)O[C@H]1C=C2C(=O)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CCCC(C)(C)O)[C@@]2(C)CC1 135627588 FTEIQSAGHHOQFO-FAXUZTPQSA-N 458.683 6.253 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@@H](C)CC 136830959 UNGHKAQLQYLNLO-LQJZCPKCSA-N 464.907 12.831 30 1 JKEF CCc1nnc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)c(CC)cc2C2CCC2)[nH]1 150271515 HXGDZCMQKAXNGB-UHFFFAOYSA-N 485.607 5.837 30 1 JKEF CC1=C[C@@H]2[C@H](C(C)C)C[C@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc3)C(=O)[C@H]21 195213570 UMGKGJUPDLPFRP-PBQDWGFISA-N 455.599 5.027 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC 238777565 BTBIBLQFGOLTNC-GVBYMILNSA-N 492.961 13.467 30 1 JKEF CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)C3=CC[C@@H](c4ccoc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endogenous,in-man FC(F)(F)c1cc(Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc(C(F)(F)F)c1 587110425 WCBRHBZVENBAFC-UHFFFAOYSA-N 491.151 6.973 30 1 JKEF CC(=O)O[C@]1(c2cc3c4c(cccc4n2)CC3)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 587214183 MXAXKJQCQDZLCL-ZITBZROPSA-N 481.636 6.400 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc(OC)cc(C)c3N)[nH]c2cc1Br 587250268 LMVIDPNPYSLPCG-UHFFFAOYSA-N 460.416 6.631 30 1 JKEF CCCCCCC[C@@]1(c2ccc(CCOC(C)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587520544 FEHMRAIAFCDMQI-PMERELPUSA-N 462.630 6.892 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1 587893302 YUFBFLIWTXNDDP-GOSISDBHSA-N 484.223 5.576 30 1 JKEF N#Cc1ccc([C@]2(c3ccc(CN4CCOCC4)cc3)NCCc3cc(-c4ccccc4)ccc32)cc1 962672129 XRUMWKGFINZAHC-MGBGTMOVSA-N 485.631 5.495 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1c(F)cccc1F)c1cncc2ccccc12 963195310 ONVHUCZPRVQNOJ-XLJNKUFUSA-N 487.553 6.928 30 1 JKEF N#C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1 1772581264 VIIGILNYJVTWLK-OKCVXOCRSA-N 486.759 6.207 30 1 JKEF COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1OC 1857766428 CBYXBMFHPGIEFI-WLRTZDKTSA-N 451.906 5.271 30 1 JKEF CC(C)=C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@]12C 2356394765 GFUYOUGRGCFBLZ-BIPJCLIRSA-N 458.683 5.066 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]23C(=C)CC[C@]3(C)[C@H](C)CC(=O)C=C(C)C(=O)O)[C@@]1(C)CCC(=O)OC 2356412208 KSQYNNHMMGGPFN-RNVWUKJESA-N 496.688 6.847 30 1 JKEF CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@H](C)[C@@H]1CC[C@H](C)C(=O)O1 2356416399 SAGREROGTGQFGV-KQIOFSRISA-N 470.650 5.656 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@@H](CCCCCCCCC)OC(C)=O 2356493998 OFLAYDFSIORKCC-VSGBNLITSA-N 468.763 8.939 30 1 JKEF C=C1[C@H]2CC=C3[C@H](CC[C@]4(C)[C@H]([C@H](C)CC[C@@](C)(CC)C(C)C)CC[C@@]34C)[C@]2(C)CC[C@H]1O 2356596311 IQAZCVBYKIMXLV-YAIHUTBVSA-N 454.783 8.971 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CCC=C(C)CCC(=C)C(C)C 2356672276 CYEFRELIABSDAV-TXLSGFARSA-N 452.811 11.055 30 1 JKEF COc1ccc([C@](C#N)(CCCN(C)C2c3ccccc3-c3ccccc32)C(C)C)cc1OC 13556933 BMRXAJZKAAESID-PMERELPUSA-N 454.614 6.603 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 26951617 WOJPQMHAJQJQJK-KYMQUBMSSA-N 482.668 5.807 30 1 JKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)C(Cl)(Cl)Cl)cc5C[C@]4(C)[C@H]3CC[C@@]21C 27422373 ATVLUEYBLPJFMD-DQTBYFELSA-N 483.863 6.154 30 1 JKEF Cc1ccccc1-c1cc([C@H](OCc2cc(Cl)nc(Cl)c2)c2cncn2C)ccc1C#N 28354184 CBQRVNJPZXDOQW-VWLOTQADSA-N 463.368 6.275 30 1 JKEF CO/N=C1\CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 28863338 ZVNAOYPTGIUYRO-AOZNAKHSSA-N 497.720 7.054 30 1 JKEF CCCCCCCCCCCCOc1cc(OC)c(OC)c2oc(-c3ccc(O)c(O)c3)cc(=O)c12 36241675 NRVYXEXIXSRTPV-UHFFFAOYSA-N 498.616 7.188 30 1 JKEF CCCCCCCCCCCCn1nnnc1[C@H](NC(=O)c1c(C)cccc1C)c1ccccc1 36331349 WYMHIANDDRWFBX-HHHXNRCGSA-N 475.681 6.730 30 1 JKEF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)N 43574701 SKGLXMIAUFVHTH-JKUONKRSSA-N 483.737 6.466 30 1 JKEF COc1nc(-c2ccccc2)c(Sc2ccc(Cl)cc2)c(-c2ccc(N(C)C)cc2)c1C#N 49792615 UNVCMHJOYSQKJG-UHFFFAOYSA-N 472.013 7.166 30 1 JKEF CC(C)CCS(=O)(=O)/N=C(\O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl 73386297 CBRLRQIQLQUVSP-UHFFFAOYSA-N 490.453 5.290 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 95912372 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C=C(C)[C@@H]1CC[C@]2(C(=O)NCCO)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 40480077 GNDJHQSITGZIHC-MEAGILKSSA-N 497.764 6.322 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cc(C(F)(F)F)cc(Cl)c1F 43022255 AQPPYQZIYJLZAR-INIZCTEOSA-N 459.867 5.665 30 1 JKEF C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C(F)(F)F)cc(Cl)c1F 43079112 HHQBIQRCQOCDNP-GOSISDBHSA-N 471.878 5.831 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)Cc1ccc(C(=O)C=[N+]=[N-])cc1 43523498 AGWOKEJCVGLMRC-RKVKURJASA-N 483.697 6.227 30 1 JKEF CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 43574720 QCSOHJIJXCWZHQ-UHFFFAOYSA-N 498.511 7.734 30 1 JKEF CC(C)N(CCN(C(=O)Nc1cccc(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C 64498984 GWMONPFDEBTKAQ-JPZGVGIDSA-N 493.095 6.675 30 1 JKEF COc1ccc(-c2nc3ccc(OC)cc3c3c2-c2ccc(OC)cc2/C3=N\OCCCN(C)C)cc1 82156343 MMEGXUNNIUTMAS-NHQGMKOOSA-N 497.595 5.629 30 1 JKEF COc1ccccc1CCNC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(C#N)cc1 82158806 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C=CCOC(=O)CC[C@@]1(C)[C@H](C(=C)C)CC[C@]2(C)[C@@H]1CC[C@@H]1[C@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]12C 473128429 ZPQRFOWPONTBKL-CJXNGRAZSA-N 496.776 8.142 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(CC)c(CC)c3)nc2cc1Br 586881190 UPRMTYITLVXAFN-UHFFFAOYSA-N 457.456 7.857 30 1 JKEF COc1cccc(/C=C\c2cc(-c3nc4cccc(C#N)c4[nH]3)c3cc(Br)ccc3n2)c1 587003145 OSIRMUAEIHUTKR-NTMALXAHSA-N 481.353 6.591 30 1 JKEF FC(F)(F)Sc1ccc(/C=C\c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 587124704 LGEGIGVPDIPTAR-UTCJRWHESA-N 456.333 7.383 30 1 JKEF C#CCN(Cc1nc2cc(Cl)c(F)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191793 ZPQLJHFOGGNYMZ-UHFFFAOYSA-N 459.908 5.740 30 1 JKEF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc([C@@H](C#N)c4ccc(F)cc4)cc1)[C@@H](C2)C3=O 587428340 MNGKBRLXWMRPSN-FMVCKAMOSA-N 475.519 6.181 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ccccc3CC(=O)OC)[nH]c2cc1Br 587783466 RZRVAQMYJNCHRM-UHFFFAOYSA-N 473.411 6.447 30 1 JKEF CC(=O)[C@]1([C@@]2(C)c3ccsc3CCN2Cc2ccco2)[C@@H](c2ccc(F)cc2)C1(C#N)C#N 962714978 SMPUNVJVCSWOCV-BFLUCZKCSA-N 459.546 5.160 30 1 JKEF CCOC(=O)CCC(=O)Nc1ccc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963202993 JDGPIVOWZGNANA-FIBWVYCGSA-N 481.596 5.355 30 1 JKEF N#Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)cc1C(F)(F)F 1772573286 SVMJLSDURUIKEY-UHFFFAOYSA-N 481.434 5.757 30 1 JKEF COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc(OC)c1OC 1772610546 XVKWEMAKBGDFSO-TUIQHYKLSA-N 450.516 5.110 30 1 JKEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(Br)CC1(F)F 1772616995 LALZCXPJIODNPU-KJQHQIRPSA-N 487.344 5.620 30 1 JKEF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C(=O)CC/C(C)=N/O 1857554607 SMQLGMVYULUPAM-FXXGEXJFSA-N 473.654 5.303 30 1 JKEF Clc1ccc(CO/N=C/c2c(-c3ccc(C4CCCCC4)cc3)nc3sccn23)cc1Cl 1857555365 IZRNFAMFSJQYSI-RWPZCVJISA-N 484.452 7.968 30 1 JKEF CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C)c(-c4ccccc4C)c3c2)cc1 1857763340 FHCLHVTWAQSXDU-QHCPKHFHSA-N 478.621 6.627 30 1 JKEF C=C(C)[C@@](C)(CC)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@]35CC[C@]12C 2356445599 HPJYNPREISZLFB-XWNADZLESA-N 482.837 9.849 30 1 JKEF CC(C)=CCC[C@H](C)[C@H]1CC[C@@]23C(=O)O[C@@]4(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]1O[C@@]143 2356534054 VXESUSXUCFXNMR-GZSBTFDSSA-N 470.694 6.206 30 1 JKEF C=C1[C@H]2C[C@H](OC(C)=O)C(C)=CC[C@H](OC(=O)CC)[C@H](C)[C@@H]3CC[C@@](C)([C@H](OC(C)=O)C2)[C@@H]13 2356564453 POHWRLXMDCYUBT-AKVPCCCSSA-N 460.611 5.156 30 1 JKEF CC(=O)O[C@@H]1C[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H](C)[C@H]1C 2356580561 XSSVKVSVVMQKAI-QIMJXEKGSA-N 496.732 6.954 30 1 JKEF N#CCCCCCCCCCCCCCCCCC=CCC=CCCCc1ccc(C=O)[nH]1 2356790084 FCBSGLYKLLRDJM-UHFFFAOYSA-N 452.727 9.418 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)OC(=O)CC[C@]45C[C@]35CC[C@@]12C 2356821596 GCTDDMGMHQZXLK-PQEBRZIQSA-N 454.695 7.283 30 1 JKEF C=CCN1CN(c2ccccc2)C2(CCN([C@@H]3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O 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494.599 5.686 30 1 JKEF Cc1ccc2[nH]c(-c3ccc(/C=C\C(O)=N/C4CCN(Cc5ccccc5)CC4)cc3)nc2c1 51028170 OXJIFDHHGHKRSG-UVTDQMKNSA-N 450.586 6.173 30 1 JKEF C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@@H](C(=O)OC)[C@H]1NCCc2c1[nH]c1ccccc21 58599884 OHULGDFAJRCYGD-ZOCZPVDVSA-N 494.639 5.047 30 1 JKEF COc1cc(/C=C2\CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OC 73257753 MJIOZJVBIUUSNS-CZCYGEDCSA-N 458.308 5.595 30 1 JKEF CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]24C)[C@H]3C1 85511275 ATQBPBZOVWXRTA-IKLUQWPRSA-N 468.678 6.104 30 1 JKEF biogenic,in-vitro Cc1n([C@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(Br)cc1 95588343 VZANKULLECKVNG-HHHXNRCGSA-N 486.389 6.113 30 1 JKEF CCCCN/C=C1/C=C(/C=C/C(=O)c2ccc(O)cc2)c2c(ccc3c(C)cc(=O)oc23)C1=O 102419838 HYUKKSWPEBGTJQ-SKPJBTTLSA-N 455.510 5.099 30 1 JKEF O=C(O)c1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2C2CCCCC2)cc1 113715975 QTJAYHDQWCPUTJ-HSZRJFAPSA-N 472.497 5.030 30 1 JKEF 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30 1 JKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H](C[C@]34O[C@]23CC[C@@H]2C(C)(C)C(=O)CC[C@]24C)[C@]1(C)O 2356327904 LCLHVBYYWHOCFI-SFQWQSIYSA-N 456.711 6.869 30 1 JKEF CC(=O)O[C@H]1C[C@@]2(C)C(=CC[C@H]2c2ccoc2)[C@]2(C)[C@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12 2356542292 WXRBQEJURWIRRB-AFRPTSHRSA-N 494.628 5.781 30 1 JKEF COC(=O)C[C@@H]1C(C)(C)C(OC)=C2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356546858 SZANLFHIYLPDJA-TYRBSWJLSA-N 482.573 5.079 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356585448 QHFOPNQHZAJVLX-NHWNLOPUSA-N 456.755 8.452 30 1 JKEF CCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@H](C)C[C@@H](C)CCC 2356615431 GJLKOSSWHHDSBM-FRXPANAUSA-N 466.835 10.670 30 1 JKEF N#CCCN(CCC#N)c1ccc(C(=N/c2ccc(Cl)cc2)/N=N/c2ccc(Cl)cc2)cc1 5582788 UEDOFBICVNZPMF-NRTQTHAQSA-N 475.383 7.489 30 1 JKEF C=C[C@@H]1CN2CCc3c([nH]c4ccc(OC)cc34)[C@H]2C[C@@H]1CC1=NCCc2c1[nH]c1ccc(OC)cc21 13397014 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VQJQJCKVOGLTOH-NDEPHWFRSA-N 496.556 5.186 30 1 JKEF in-vitro CCCCCCCCCCCCCCOC(=O)CCCCCCCC[C@@H](C)CCCCCC 169622284 OIWZXPSKICMQGJ-PMERELPUSA-N 466.835 10.958 30 1 JKEF CCOC(=O)C1=C(c2ccc(C)cc2)c2ccc(OCCCc3ccccc3)cc2C1=[N+](C)[O-] 169720143 WARCQRUDTKMDFQ-UHFFFAOYSA-N 455.554 5.314 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O 238777353 DBAPBYFULGPWCO-UHFFFAOYSA-N 474.770 10.235 30 1 JKEF CCCCCCn1c(=O)c2c3c(cnc2n(CCCCCC)c1=O)C(=O)C1=C(C3=O)C2CCC1CC2 299838908 OWDHSFLCECJMTL-UHFFFAOYSA-N 491.632 5.214 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(F)c(Cl)c1Cl 473199143 XZXUFBIVKYOMAW-UHFFFAOYSA-N 456.257 5.131 30 1 JKEF N#Cc1cc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2cc1C(F)(F)F 587001123 TTZGOBGZUOYMNP-UHFFFAOYSA-N 472.268 5.890 30 1 JKEF Cc1ccc(-n2c(C)cc([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2C)cc1C 587339045 DFIXAZYIMMMMIA-SMCANUKXSA-N 494.566 6.724 30 1 JKEF CC(=O)C[C@]1(C(F)(F)C(F)(F)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587711380 XAQIRWICMYXRGX-UHLUBPPHSA-N 468.182 5.130 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(C#Cc4ccccc4)ccc32)N1 587780292 ZWHQVJMIXZFFRO-QLXKLKPCSA-N 461.378 5.497 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C/c2ccc3cccc(O)c3n2)s1 587897790 UVIYNQPJFFVLMA-ZHACJKMWSA-N 493.415 6.190 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2cc(Br)cc(Br)c2)c1 587904236 GAXRENSEWNQNPO-UHFFFAOYSA-N 492.594 7.066 30 1 JKEF CC(C)c1nn(C)c2c1[C@](c1ccc(F)cc1)(c1ccc([C@@H](C#N)c3ccccc3)cc1)NCC2 962918103 MZADHBSCBWXYRJ-FREGXXQWSA-N 464.588 5.776 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)/C(=C/Nc1ccc(CC#N)cc1)C(=O)c1ccccc12 962950738 HXUDWRMPMDWKNB-FBWPOISQSA-N 458.565 5.594 30 1 JKEF Cn1c([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)nc2cc(C(F)(F)F)ccc21 963192450 JIKPSRGMIAYHFZ-AZGAKELHSA-N 460.503 5.979 30 1 JKEF CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=C[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]12C)NCCc1cc(Cl)ccc15 963381913 YVHHCGIIFNVSHV-KYZQNHQYSA-N 466.065 5.980 30 1 JKEF CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccc(NC(C)=O)cc1 1857561376 YSDVFBGCVICYOA-UHFFFAOYSA-N 480.653 5.665 30 1 JKEF C(=N/c1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1857604806 RBCHVNJEMYCRCK-FADJLKOXSA-N 498.626 8.022 30 1 JKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc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l)CC[C@H](C)C=CCCC(=O)NCCC(=CC(=O)N1C(=O)C=C[C@@H]1C)OC 2356716530 PRVBXXHHHXSICY-YADHBBJMSA-N 491.072 5.568 30 1 JKEF C[C@@H]1C(O)=CC(=O)[C@H]2[C@@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@@]5(C)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C 2356834264 KMQSMNUWKYTCFU-NVHKWLCKSA-N 456.711 7.090 30 1 JKEF C[C@@H]1C(=O)C(O)=C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C 2356856494 SACIFEZPXJEVCJ-NPFSZRMKSA-N 470.694 7.183 30 1 JKEF CCCCCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1[C@@](N)(CC1c2ccccc2Oc2ccccc21)C(=O)O 14096677 JHMUTZFKEQDSCJ-ULKKMRMTSA-N 479.617 6.184 30 1 JKEF CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)O)cc1)c1nc2ccccc2o1 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CC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC[C@H]5OC5(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 39146231 PLCWLUBXTCUJSK-FQWGTIQDSA-N 484.765 7.951 30 1 JKEF CCN(CC)CCCOc1cc2ncc(C#N)c(Nc3ccc4nc(N)sc4c3)c2cc1C 40891626 XHKQTMJTEIJFAR-UHFFFAOYSA-N 460.607 5.461 30 1 JKEF CCCCCCCCCCC1=NO[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1 43780862 FTDQIDFCJGBNEK-DEOSSOPVSA-N 485.650 5.615 30 1 JKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)[C@H](C#N)C(=O)OCC)cc1 100787276 YBDTUPBBEKYWMF-SANMLTNESA-N 456.671 7.465 30 1 JKEF C=CCn1c(=O)c([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3cc(C)oc(=O)c32)cc2cc(Cl)ccc21 103166658 LCXMAKTURSCCDJ-JOCHJYFZSA-N 477.944 5.270 30 1 JKEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]1O 238747195 LAQUGRFCTPCKTO-MJZVDEJTSA-N 480.686 5.007 30 1 JKEF C/C(=C\C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 255287390 ZNENPUJXYJMWKZ-LPVRQZAHSA-N 468.678 6.931 30 1 JKEF CO/N=C1\CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O 299862578 JUPGAFAVAMLUPX-IJDCIKRISA-N 497.720 6.910 30 1 JKEF CCCNCC1=C(C(=O)OCC)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299867023 PRCYOFOUWYYOBT-SANMLTNESA-N 472.629 5.500 30 1 JKEF CC1=C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(O)[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)[C@H]2CCC(=O)C=C12 587403546 IMODTEOAHVRTOS-OPAXCUCOSA-N 475.629 5.340 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(OC)=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587524311 LXXZGBOOYIZLHN-QABMSTFYSA-N 480.645 6.489 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccc(C(F)(F)F)cc2)N1 587718513 ZXNONSIQKSRFHP-XTZNXHDOSA-N 498.236 5.906 30 1 JKEF C=C(C)[C@]1(c2ccccc2NC(=O)OC(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587743261 OAZONMIFKISXFG-OYLFLEFRSA-N 475.402 6.289 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@]4(C)N[C@@H](C)Cc5cc(Br)c(F)cc54)[C@@H]3C[C@H]12 587836787 BQWIVWVHOLMOMN-FJDFBSMDSA-N 462.403 5.262 30 1 JKEF 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CCCCCCCCCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1C(F)(F)F 34802505 KOONPWJOHJNWAW-JRFDGAOCSA-N 495.582 7.637 30 1 JKEF C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C=O)CC[C@]4(C)[C@H]3CC[C@@]21C 36473071 RDXMRQOKTJDBBC-CUKXIHTOSA-N 456.711 6.608 30 1 JKEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3c(Cl)cccc3Cl)c2)ccc1O 40861270 CNENGSLFFFADHQ-CSKARUKUSA-N 478.353 5.405 30 1 JKEF C/C(=N/OC(=O)/C=C/c1ccccc1)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1F 40877438 ACOSDSXSXKYEAX-PICKTARLSA-N 496.369 6.874 30 1 JKEF C[C@@H]1CC/C(=N/OC(=O)COc2ccc(Cl)cc2)CCCCCCCCCCC(=O)O1 59062257 PMFQBNLBLYNDMP-RDGSSBOTSA-N 451.991 6.245 30 1 JKEF CCCCCC(=O)CC(=O)/C1=C/c2cc(c(O)c(OC)c2)Cc2cc3ccccc3cc2CC#C1 85596497 PBUSOBIPPIUYOI-AFUMVMLFSA-N 466.577 6.196 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCCC 85661566 PQOVJTQCPQRHKK-ZWXJPIIXSA-N 482.878 10.671 30 1 JKEF endogenous,in-man COCc1ccccc1[C@H]1C(C(=O)c2cccnc2)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176812 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1 JKEF Cc1cc(OCC(=O)ON=C2CCCCCCCCCCC(=O)O[C@@H](C)CC2)ccc1Cl 472780299 CZVJICXWHUVNRJ-FQEVSTJZSA-N 466.018 6.553 30 1 JKEF CCCCCCCCOc1cc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2cc1Br 586909502 ZNHDXIXYKBHHJV-UHFFFAOYSA-N 471.395 6.703 30 1 JKEF CCCCCCCCOc1cc2nc(-c3nnn(C)c3C(F)F)[nH]c2cc1Br 587128279 IQPVWTUXYDEZHH-UHFFFAOYSA-N 456.335 5.798 30 1 JKEF COc1ccccc1-c1cc(C(F)(F)F)nc(SCCCC(=O)c2coc3cc(C#N)ccc23)n1 587277697 CSUNRCXYOFGQKQ-UHFFFAOYSA-N 497.498 6.544 30 1 JKEF C[C@]1([C@H](C#N)c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545443 MHOOZJIIDSMCLW-HCLVMJGWSA-N 450.288 5.182 30 1 JKEF N#Cc1ccc([C@@]2([C@H]3CC[C@H](C(=O)O)CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570372 INQKPUQLBDFXQO-TXFRFBGQSA-N 469.493 5.012 30 1 JKEF C=CCOc1ccc(Br)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587678656 KZCUTYYKHHZRNX-NSPYISDASA-N 455.165 5.539 30 1 JKEF CCCc1nnc(-c2ccc3cc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)ccc3c2)o1 587886694 VPNVTIOKAZUOTP-UHFFFAOYSA-N 478.379 5.860 30 1 JKEF CCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@@]2(C1=O)c1c(ccc(OC)c1OC)C[C@@H](C)N2C 962623818 KXOZIXSPFVULBR-GLUMPRPGSA-N 485.665 5.424 30 1 JKEF N#C[C@@H](c1ccc(F)cc1)c1ccc([C@@]2(c3ccc(F)cc3)NCCc3c(C(=O)O)cccc32)cc1 963129483 FKYGHGRNQUEVPQ-OFSOJUDTSA-N 480.514 5.756 30 1 JKEF CCOC(=O)CC[C@@]1(c2ccc(CN3CCC3)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189052 LAWUFTBHJNCIJH-XDFJSJKPSA-N 493.651 5.602 30 1 JKEF CN1CCN(Cc2ccc([C@@]3(C4CC4)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)CC1 963191776 HYEDZAGKWVNZTN-AJQTZOPKSA-N 476.668 5.211 30 1 JKEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(Br)CC1(F)F 1772616996 LALZCXPJIODNPU-UCCIQRKVSA-N 487.344 5.620 30 1 JKEF CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N(C)C)n3)s2)cc1 1857635763 MRCOZNYCAHGPJX-UHFFFAOYSA-N 452.628 5.833 30 1 JKEF CCCCCCCC[C@H](CC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N)C1CCCCC1 2356356379 ARDNWKYZQFLONF-ISKFKSNPSA-N 473.706 6.017 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)OC)[C@@H](C(=C)C)CC[C@@]43C)[C@H]12 2356478066 QSMKZPFEDLONIK-LLPBDVMPSA-N 454.739 8.373 30 1 JKEF C=C(C)C(=O)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 2356531869 NRZPHWXZFDFOQN-BVUDTOBQSA-N 456.711 6.629 30 1 JKEF C=C(C)[C@@H]1C(=O)C[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356543260 MXJMQPDZBSPQBW-OMVKXSJVSA-N 470.694 6.269 30 1 JKEF CCCCCCCC(=O)O[C@@H]1CC=C(C)C[C@H]2O[C@H]3[C@H]4[C@@H]2C(=O)[C@@H](C)C[C@@H]4[C@@H](C)CO[C@]31C 2356567038 DYSXWOGOOCJDGH-YOCNYFQHSA-N 460.655 5.649 30 1 JKEF C=CC(C)(C)c1[nH]c2ccccc2c1-c1c(O)c(OC)c(-c2c[nH]c3ccccc23)c(O)c1OC 13373935 HIRLADSSWYUOLT-UHFFFAOYSA-N 468.553 6.875 30 1 JKEF biogenic CCCc1ccc(C[C@@](C)(Oc2ccc(C(C)C)cc2)/C(O)=N/S(=O)(=O)C(F)(F)F)cc1 27527289 XBYAYDOXLXHWCJ-JOCHJYFZSA-N 471.541 5.949 30 1 JKEF COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2cccnc2)c(OC)c1 29317861 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C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/C=C/C(C)(C)O)C[C@@H](O)C[C@@H]1O 102194288 VSOSOBFMILCSMS-GGPVBBGFSA-N 452.679 6.203 30 1 JKEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc(C#N)cc2)C1 105184839 AICAHWPQJFZLAB-HDLRXWLMSA-N 485.676 6.149 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2c(Cl)cccc2c2ccccc12 169339638 ONCXGBAIOKZNFV-PMERELPUSA-N 468.125 8.923 30 1 JKEF Cc1nc2ccc(O)c3c2c(c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)-c1ccccc1C3=O 586986819 OWNZYLQOWBALIN-UHFFFAOYSA-N 493.325 6.471 30 1 JKEF C=C(C)COCCNc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587338438 PYGLTMQOLSIPEE-IXCJQBJRSA-N 461.533 5.810 30 1 JKEF CCCCCCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351881 HNUJYSVXYBEDNE-XRKRLSELSA-N 454.626 8.350 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccc(C(F)(F)F)cc2)N1 587718512 ZXNONSIQKSRFHP-MLCYQJTMSA-N 498.236 5.906 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(-c2ccc(Cl)cc2Cl)no1 587876606 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C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 2356398448 RUFIUYZREFEXBT-RYZTWZMDSA-N 468.722 7.098 30 1 JKEF C[C@H](C=O)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356539092 CBDKCJANRGOIIK-BLMZEWNHSA-N 456.711 6.464 30 1 JKEF C=C(C)[C@@H]1OC(=O)C[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]56CC[C@@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@H]12 2356670035 XVOHBMBYVJHVEX-MTLQLJBKSA-N 470.694 6.268 30 1 JKEF C[C@H](CCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Oc1ccc(C#N)c(F)c1 198906996 CFCMLESDHMULQQ-JOCHJYFZSA-N 458.577 5.503 30 3 JKEF N#Cc1cccc(NC(=O)Nc2ccccc2[C@H](O)CN2CCC(Cc3ccc(F)cc3)CC2)c1 13475807 RAJQVVGUPOWQBU-HHHXNRCGSA-N 472.564 5.329 30 1 JKEF CN(C)c1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1 13802050 QOUZNWCOTSZVFY-UHFFFAOYSA-N 453.630 5.326 30 1 JKEF CC(C)=CCC/C(C)=C/Cc1c(O)c2c(c(C(=O)/C=C/c3ccc(O)cc3)c1O)OC(C)(C)C=C2 14585787 UQKMLMDVZLCOFZ-FSQSZTKOSA-N 474.597 7.119 30 1 JKEF biogenic,in-vitro CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 28107811 ILTQYWVUOPDTOL-DBWGAYEVSA-N 470.694 6.413 30 1 JKEF CCCCCCCCCCOc1ccc(/C=C(C(/C)=C/C(=O)O)\c2cccc(C(=O)O)c2)cc1 36310608 DXBQGQLQFJQGCD-NTTDJHBSSA-N 464.602 7.476 30 1 JKEF CC(C)(C)n1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1 40975109 SRNSJXJGQHZBMC-UHFFFAOYSA-N 484.366 6.255 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2cc(F)cc(F)c2)N1 43481938 ZEXCNPYTILVNOH-IXCJQBJRSA-N 496.752 8.046 30 1 JKEF CN1C2=C([C@H](c3ccc(Br)cc3)n3ncnc31)[C@@H](c1ccc(C#N)cc1)Oc1ccccc12 45245238 YPNWUQXFHFLNLP-UKILVPOCSA-N 496.368 5.496 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3)[C@@H](C)C(=O)O 66251027 WTSUWKBKPMVEBO-QSYGJRHDSA-N 454.651 6.397 30 1 JKEF N#Cc1c(C(F)(F)F)ccc2c1oc1ccc(OS(=O)(=O)CCCC(F)(F)F)cc12 72125048 HPDMNNUFZUXDAR-UHFFFAOYSA-N 451.344 5.528 30 1 JKEF Cc1ccc(/C(=N/O)N2c3ccccc3CC[C@H]2C)c(Oc2ccc3oc4ccccc4c3c2)n1 72184299 KQYLDBHOJJADBZ-WCUYBQQMSA-N 463.537 7.059 30 1 JKEF COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2cccc3ccccc23)=C/C(=N\O)C[C@H]1C 73296261 QLEKTANOUAJACT-BLUNBCLOSA-N 493.943 5.795 30 1 JKEF CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 85885791 HPOMATRGLHSHPK-YRVLAUPKSA-N 462.674 7.294 30 1 JKEF endogenous,in-man N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)cc1 95583947 JHVBKMRFIYNWSU-UHFFFAOYSA-N 469.494 5.553 30 1 JKEF CC(C)n1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21 101180823 RCJOXOPCIUQSKW-RQNOJGIXSA-N 465.645 6.424 30 1 JKEF COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(/C)CCC[C@@H](C)[C@H](O)C(=O)C=C(C)C)c1 101514828 HTVAGPUQOOAAEN-QIKCLVBASA-N 456.623 5.806 30 1 JKEF CCC(=O)Oc1ccc(/C=C2\CCC/C(=C\c3ccc(OC(=O)CC)c(OC)c3)C2=O)cc1OC 103202046 XIUUMSYTAUPTLE-OZNQKUEASA-N 478.541 5.555 30 1 JKEF CC1=C(/C(O)=N/c2c(F)cccc2F)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(O)CCCC2=N1 103920654 QDLWEZAQMATLSY-AREMUKBSSA-N 486.518 7.854 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)CCC[C@@H](C)CC 136832095 GNOBVYVZKFZFJR-AFEGWXKPSA-N 478.934 13.077 30 1 JKEF CCCCCCCCn1cc(CO[C@@]2(C(F)(F)F)Oc3ccccc3C=C2C(=O)OCC)nn1 169309342 MHKXAMNELXREMP-HSZRJFAPSA-N 481.515 5.453 30 1 JKEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(F)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169352080 JLGZHEHDDWKBDH-PLQLVBBOSA-N 489.653 5.219 30 1 JKEF Oc1ccc(C#Cc2cccc3c2C(c2ccc(O)cc2)(c2ccc(O)cc2)c2cc(O)ccc2-3)cc1 209463780 SULBBEOJAFLZBQ-UHFFFAOYSA-N 482.535 6.272 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](O)C(=C)C)CC[C@@]24C)C[C@]13CCC(=O)O 238742225 AAYWYJTVGMRGJT-ZIEQYTQCSA-N 456.711 7.400 30 1 JKEF C=C(C)[C@@H](C)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 255281513 XQRIYUSVJDZWFP-DBXXCMFKSA-N 468.722 7.998 30 1 JKEF C[C@H](C#N)c1cccc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1 587189037 XRNIKBAGMRVNMP-CYBMUJFWSA-N 452.411 6.267 30 1 JKEF CCCC[C@@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199477 IURDDKYVIODJEY-NDEPHWFRSA-N 489.579 6.418 30 1 JKEF O=C1C(Nc2ccccc2)=C(Cl)[C@@]2(c3ccccc31)c1ccsc1CCN2Cc1ccco1 962714962 SLDLUPQZPBSBRG-HHHXNRCGSA-N 472.997 6.402 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)s2)cc1 1857636425 WEAQMDNRBKLMEK-NRFANRHFSA-N 459.567 5.107 30 1 JKEF O=C(/C=C/c1ccc(CNCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1)NO 1911576849 TURBURJBILXASP-XNTDXEJSSA-N 461.993 5.275 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]34C)[C@H]12 2356534253 HWFGKGTUJQBDEU-ZHIJJMCWSA-N 488.709 5.031 30 1 JKEF C=C(CCC=C(C)C)[C@@H](C)CC[C@@]1(C)O[C@H]1CCC=C(C)CCC=C(C)CC[C@@H](C)C(=C)C 2356664494 XFJKLZZPGOOEIU-VBRMIPJQSA-N 454.783 10.308 30 1 JKEF C=C1CC[C@H]2[C@@]3(C)CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@H]3CC[C@]2(C)[C@@H]1CC[C@@H](C)c1ccc(C)cc1 2356745450 ZRZKSUXNULZPHV-WWISERDHSA-N 474.817 10.510 30 1 JKEF CCN(C)CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1 13821765 PQTJFZBKBMLXRS-UHFFFAOYSA-N 455.714 5.689 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](C(=O)C[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 38151427 PIOVAGORKCSPRM-VZEMUMENSA-N 468.678 6.477 30 1 JKEF O/N=C1C(=C/c2ccc(Cl)c(Cl)c2)/CCC[C@H]/1[C@@H](NO)c1ccc(Cl)c(Cl)c1 38185703 WJLNMDAGYMKYBT-BXLBFACRSA-N 460.188 7.034 30 1 JKEF Cc1ccc(NC(=O)c2c(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c(C#N)c3n2CCC3)cc1 45254705 HVAQFTDVUMZWOH-FQEVSTJZSA-N 468.601 5.807 30 1 JKEF CCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccc(C)cc2)c(-c2ccc(OC)cc2)c1C#N 49036449 GXTSXVCKFAQLRZ-UHFFFAOYSA-N 487.024 7.808 30 1 JKEF C[C@@H]1C(=NNC(=S)Nc2ccccc2)[C@@H](C)[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1Cl 71317748 XPVDVOBPDNVXRW-DXNGDERMSA-N 498.479 7.421 30 1 JKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CC[C@@H](CC2=C[CH+]N=C2)C1 85492807 CUHUSWGTDFXLDW-ZTPIVRPASA-O 492.721 5.984 30 1 JKEF biogenic,in-vitro C=CC(C)(C)c1cc2c(cc1O)O[C@@H](c1cc(O)c3c(c1CC=C(C)C)C=CC(C)(C)O3)CC2 85989179 QRZIJQZCIHKOHL-AREMUKBSSA-N 460.614 7.321 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC(=O)CCC 86052428 CCYJFPNROISFTF-PMERELPUSA-N 450.836 11.374 30 1 JKEF Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F 95555356 OUBVNPUWPRGQJQ-UHFFFAOYSA-N 450.464 6.768 30 1 JKEF CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 101650061 IIPLLKSCMYHUOP-YTGOKTRFSA-N 464.646 6.793 30 1 JKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 103867516 PPERPQQEZMYVED-WWHGPHDISA-N 450.966 5.781 30 1 JKEF CC1=C(/C(O)=N/c2cccc(F)c2)[C@H](c2cccs2)C2=C(O)C[C@@H](c3ccccc3)CC2=N1 103920328 HOLCFCNCJODBKS-QYBDOPJKSA-N 458.558 7.377 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 104071223 BNVPQKPNCOQNIU-QWODIWHTSA-N 462.384 5.473 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCO)[C@@H]1O 169300862 CZCUPLUKLONVFF-WEZGFBSYSA-N 460.699 5.313 30 1 JKEF CCOC(=O)[C@H](/C=N/c1ccccc1C(F)(F)F)Sc1ncc(C(F)(F)F)cc1Cl 169691701 OKBYHMACWDUHBG-GXURDCSBSA-N 470.822 6.199 30 1 JKEF C=C(C)c1cc(N2CCOCC2)nc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n1 220540658 OJMHBRGTXHCAEY-UHFFFAOYSA-N 482.506 5.593 30 1 JKEF CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2O[C@H](C(C)(C)O)C3)C1(C)C 238747644 MESHGQQXCNDCKR-AQQXSMCVSA-N 484.677 5.909 30 1 JKEF CC1=C[C@@H](C)CC=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C=CC(=O)C1 253724049 ZWMGAOFPDWVLLV-XTEMEARUSA-N 496.651 5.650 30 1 JKEF C=C(C)[C@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 255195970 AOXTVVMIAYODJX-VBFRUXICSA-N 460.743 6.501 30 1 JKEF CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)N(Cc3ccccc3)C1)[C@H]2c1ccc(-c2ccccc2)cc1 299871136 XVUKBEUQRXVOJF-NDEPHWFRSA-N 474.604 5.980 30 1 JKEF O=C(c1c(-c2ccc3c(c2)OCCO3)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587625855 KXJVJQZHSAOBMR-UHFFFAOYSA-N 483.286 6.389 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(C(F)(F)F)cc2)(C(F)(F)F)N1 587712465 KTCOHFHBGHBPRX-MLCYQJTMSA-N 498.236 6.172 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@]4(C)N[C@@H](C)Cc5cc(Br)c(F)cc54)[C@@H]3C[C@H]12 587836788 BQWIVWVHOLMOMN-HPHQCHRASA-N 462.403 5.262 30 1 JKEF Cc1ccc(C(=O)O)cc1OCc1csc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897704 PXNJBLCQUDNXLZ-UHFFFAOYSA-N 488.392 5.351 30 1 JKEF COc1ccc(Cl)cc1C#C/C=C(/OP(=O)(OC)OC)c1ccc(Cl)cc1Cl 587917105 BBCAPUJEYMBSPX-KPSZGOFPSA-N 461.665 6.466 30 1 JKEF Cc1ccc(CC[C@]2(c3cccc(C#N)c3)c3ccsc3CCN2Cc2cccn2C)cc1C 962372545 IUWZNXMNIISCRP-PMERELPUSA-N 465.666 6.510 30 1 JKEF N#Cc1cccc([C@]2(c3cccc(C4OCCO4)c3)NCCc3cccc(-c4ccccc4)c32)c1 962665848 QWFKMXDGWCRUBY-WJOKGBTCSA-N 458.561 5.708 30 1 JKEF COC(=O)c1cc2nc(Cl)c([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2n1C 963197207 RYWRMXRBELCQKT-RPBOFIJWSA-N 470.960 5.226 30 1 JKEF COc1ccc(-c2nn(CCC#N)cc2[C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963208208 SADDNHUEIQYABZ-DGPALRBDSA-N 473.580 5.685 30 1 JKEF CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCN3C(=O)/C(=N/O)c4ccccc43)cc12 1857534294 YGYITFRTCICMAX-XLVZBRSZSA-N 484.508 5.271 30 1 JKEF O=C1NC(=Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1c(F)cccc1F 1857650876 DKMADXYLAWCXCZ-REZTVBANSA-N 458.559 5.176 30 1 JKEF COC(=O)CC[C@]1(C)[C@H](C(C)=O)CC=C2[C@@H]1CC[C@]1(C)[C@H]([C@@H](C)CC(=O)C=C(C)C)CC[C@@]21C 2356433744 SSPKGJOWWYUSMA-ITBBSXJDSA-N 470.694 6.875 30 1 JKEF CCC(O)=C1C(C(=O)c2c(O)c(CC=C(C)C)c(O)c3c(C)c(C)c(=O)oc23)=CCC[C@@H]1C 2356505717 MJJZVOIXKVUBQD-AWEZNQCLSA-N 452.547 6.091 30 1 JKEF COc1cc(C)c(O)c(CC=C(C)C[C@@H](O)C=C(C)CCC[C@@H](C)C(=O)C=CC(C)(C)O)c1 2356529092 SRURNJCFBMUVTH-QPPBQGQZSA-N 458.639 5.598 30 1 JKEF C=C(C)[C@@H](CC=C(C)CCC=C(CCC=C(C)C)C(=O)O)CCC(=CCCc1ccoc1)C(=O)O 2356560218 PSYNZADZAGHIJM-SANMLTNESA-N 482.661 8.070 30 1 JKEF C=C1CCC(=C(C)C)[C@@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](CC(C)C)[C@]3(C)CC[C@]12O 2356631709 LLCSUGKJCVVJBS-ZEZSPSJXSA-N 468.590 5.447 30 1 JKEF CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@@H](C)C[C@@]3(OC(=O)C=Cc3ccccc3)C1)C2(C)C 2356646417 BCNWECZMLPASNC-KBJQKMKQSA-N 450.619 5.559 30 1 JKEF C=CCc1ccc(O[C@]2(C)CC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@@H]3C2)c(-c2ccc(O)c(CC=C)c2)c1 2356703621 MQBRUBJBCZOSEE-KSERSOJGSA-N 488.712 8.031 30 1 JKEF C=CC(C)(C)c1ccc2[nH]c3c(c2c1)C[C@@H]1CC[C@@H]2C4=CC(=O)[C@H]5O[C@@]4(CC[C@@]2(C)[C@]31C)OC5(C)C 2356717072 GKYRSDPAEHYGMZ-BAENEORYSA-N 485.668 6.671 30 1 JKEF CCCCCCC=CC[C@H](CCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1)CCC(C)C 2356773071 PQVJBPGQGOKSBS-LOYHVIPDSA-N 482.793 10.119 30 1 JKEF CC1CCN(CCC/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)CC1 9559685 AQLGEUDLCUWXIP-UIOOFZCWSA-N 458.606 5.157 30 1 JKEF COCCN1C(=O)c2ccccc2[C@@H](/C(O)=N/Cc2ccc(F)cc2)[C@@H]1c1c[nH]c2ccccc12 9602333 VTJZPDZTQRJMCK-FTJBHMTQSA-N 471.532 5.391 30 1 JKEF O=C(O)c1cc(Br)ccc1/N=C/c1nc(-c2ccc(C(F)(F)F)c(F)c2)oc1O 12421502 AJOKBYWNTKOOBB-HCBMXOAHSA-N 473.176 5.416 30 1 JKEF Cc1ccc(C(C)(C)C)c(SC2=C(O)O[C@@](CCc3ccc(N)cc3)(c3ccccc3)CC2=O)c1 27195891 PUGDUVZBIJDZBY-SSEXGKCCSA-N 487.665 7.212 30 1 JKEF CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCC(=O)OC)cc1 43411758 VWNOSEQUYQVTMM-WCWDXBQESA-N 460.655 7.276 30 1 JKEF CCCCCCCCCCCCCCCCNC[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 49767319 YGKPAOLUZYPLNB-VSGBNLITSA-N 475.787 7.420 30 1 JKEF CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 49878070 PMYMGHIVWFOOOS-UHFFFAOYSA-N 454.743 8.868 30 1 JKEF endogenous,in-man N/C(=N\O)c1ccc(S(=O)(=O)C2=C(c3ccccc3)OC(c3ccccc3)(c3ccccc3)C2)cc1 64448375 DOXHRIOQKXLXBB-UHFFFAOYSA-N 496.588 5.288 30 1 JKEF N#Cc1ccccc1COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1ccccc1 72183978 KDIRZGYSZKYRRI-UHFFFAOYSA-N 455.558 5.254 30 1 JKEF CC(C)(C)n1ccc(Cc2cccc(Oc3ccc(S(=O)(=O)Nc4cscn4)cc3C#N)c2)n1 95583231 MGXPJLLCPUKSCF-UHFFFAOYSA-N 493.614 5.150 30 1 JKEF CC(C)=CC[C@@H]1C[C@]2(C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2OC(C)(C)C=C3)[C@@]1(C)CC=C(C)C 95914192 FEPFSKRMJCHSSP-LASGGROSSA-N 466.662 6.714 30 1 JKEF biogenic,in-vitro C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3)C(C)C 95918826 XZEKQUYJGSOILA-ZWGKOVTASA-N 486.737 6.761 30 1 JKEF N#C[C@@H](NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 96285069 JHROTYQIVZBEAV-HXUWFJFHSA-N 453.361 6.280 30 1 JKEF C=CCn1c(=O)c([C@H]2C3=C(CC(C)(C)CC3=O)Oc3c2c(=O)oc2ccccc32)cc2cc(C)ccc21 103172287 GPAASRUXUOEOJJ-VWLOTQADSA-N 493.559 5.770 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)o1 103543052 PXVPWOOFEROUTC-KOMODOAFSA-N 455.938 5.633 30 1 JKEF C=CCN(C(=O)CSc1nc2nncc-2c(O)n1-c1ccc(Cl)cc1Cl)c1ccccc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c1cc(/C=C2\S/C(=N\c3ccccc3)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 473154266 FZKHKZCYHIXEEQ-ZEHKLFRWSA-N 472.614 5.165 30 1 JKEF CCCc1cc(/C=N/Nc2nc3ccccc3s2)cc(/C=C/C(=O)c2ccc(Cl)cc2)c1O 473168851 LOZFVVUDTSFRQL-VQZGIAJSSA-N 476.001 6.950 30 1 JKEF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587481539 MQMKPCOLJFPRIJ-QDFXFTRUSA-N 462.630 6.581 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(-n3cnnn3)cc2[nH]1 587961415 SWGWRKPIUSALLE-MDZDMXLPSA-N 478.729 8.289 30 1 JKEF COc1ccc2c(c1OC)[C@@](CCc1cc(F)c(F)c(F)c1)(c1ccc(C#N)cc1)N(C)[C@H](C)C2 962625040 LLLJIXQYZWZKEI-JYRCXFKTSA-N 480.530 5.746 30 1 JKEF C[C@@]1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)NCCc2cc(-c3ccccc3)ccc21 962664416 NYGSFDUULJSOAV-OUPDJUFUSA-N 493.735 7.863 30 1 JKEF N#Cc1ccccc1C[C@]1(c2ccc(C(F)(F)F)cc2)NCCc2c(Cl)cc(Cl)cc21 963103935 HBESDNRVQFUROL-HSZRJFAPSA-N 461.314 6.516 30 1 JKEF Cc1nn(Cc2ccccc2Cl)c(Cl)c1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963187115 HUAQQDKENUGGBY-AHKZPQOWSA-N 487.434 6.759 30 1 JKEF CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2[C@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193905 SAXGTUPWYDTUHL-WEGPUGCWSA-N 466.547 6.209 30 1 JKEF Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2/C=C/C(=O)c2cc(Cl)cc(Cl)c2O)s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c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 2356707052 HMQZDUPWUUCPPF-SEEJAQGUSA-N 472.691 6.317 30 1 JKEF CC(=O)C=CC=C(C)C=CC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 2356794532 HZJGTAOOLNTGHP-SBXDIWKWSA-N 450.619 5.920 30 1 JKEF C=CCNC1=N[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199430659 JOKXCAQKHUPFGD-NRFANRHFSA-N 477.914 5.494 30 3 JKEF C=CCNC1=N[C@@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1Cc1cccc(C(F)(F)F)c1 199434044 UJUNHKRPKTYTKH-QFIPXVFZSA-N 471.523 5.101 30 3 JKEF Sc1nnc(-c2cccs2)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1035381 MTGUYTRWFBBULD-CFRMEGHHSA-N 462.991 5.684 30 1 JKEF CN1C(=O)[C@H](Cc2ccc3ccccc3c2)N=C(c2ccc(N=[N+]=[N-])cc2)c2cc(Cl)ccc21 26994742 BSUOKYUMRFEBNE-DEOSSOPVSA-N 465.944 6.860 30 1 JKEF CN(C)CC[C@@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 28117317 JVJBXOQXYSODCF-QFIPXVFZSA-N 481.427 6.389 30 1 JKEF CC1=NN(c2cccc(Cl)c2)[C@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 40864735 HNGXZABFNCEDLY-HMZQAXTBSA-N 467.953 6.252 30 1 JKEF CCCCCCCCCCCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 43967963 VILVUXGYJZIYEI-KAYWLYCHSA-N 458.595 6.491 30 1 JKEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 45355006 MOJGUBLPDOMBJL-WEVVVXLNSA-N 461.613 6.770 30 1 JKEF CN1[C@H](C[C@H](OS(=O)(=O)c2ccccc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 45365960 ZYZSPELNBSUFDD-QQNWGBJXSA-N 477.626 5.649 30 1 JKEF Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3F)C(=O)/C(=C/c3ccccc3F)C2)cc1 64447847 JGYBSUHFIPRGFP-NNFYUIBOSA-N 465.521 5.014 30 1 JKEF O=C(/C(=C\c1ccccc1F)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 64553324 SLKRGOFQMQYUNR-DEDYPNTBSA-N 479.754 5.939 30 1 JKEF N#Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1 71319170 PBEHJFYEBNZKRF-UHFFFAOYSA-N 460.390 5.630 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 72332867 PNDHMMQVMNVWPV-METOLJHPSA-N 484.765 7.568 30 1 JKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c(C)[nH]c5c(C(F)(F)F)cccc45)[C@H]3C[C@H]12 82053027 IAUQREXETZWNDZ-LMQUZHDGSA-N 474.567 5.941 30 1 JKEF CCCCCCCCCCCCCC(=O)CCCC(=O)OCCCCCCCCCCCC 86037945 HGPWXPWMXMPSEJ-UHFFFAOYSA-N 466.791 9.891 30 1 JKEF COc1ccc([C@@H]2CC(=NOC(=O)c3ccc(F)cc3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931374 QMKVAXVWSRPBBV-WMPKNSHKSA-N 462.521 5.564 30 1 JKEF CC1=C(C)C(=O)C([C@H](CCCCCC(=O)N[C@@H](C)c2ccccc2)c2ccccc2)=C(C)C1=O 100821389 COEAZNMCIYUROY-JYFHCDHNSA-N 457.614 6.403 30 1 JKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1cc(OC)c(OC)cc1Br 104078018 JNBDAGDESDEGIF-OAQYLSRUSA-N 490.394 5.640 30 1 JKEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1 104088365 ULPJOOOPXCEJPQ-YYGXOPTASA-N 451.544 5.300 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(-c2ccccc2)cc1 104112460 IYXVUTMKDKMTTE-RIZWDPOUSA-N 473.569 5.759 30 1 JKEF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C/C(=N\N(C)C)[C@]3(C)[C@H]1[C@@H]2C 118930074 WPCHTIUQWSHWAJ-SBCYVWIESA-N 472.714 5.321 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@H](C)CCC[C@@H](C)CCC 136833974 XAFPRWYKXXBKSF-XFQWPLCWSA-N 492.961 13.467 30 1 JKEF CC(C)Nc1cc2nc(-c3cccc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c3)[nH]c2cn1 150227799 USORCLJNVFZBHZ-UHFFFAOYSA-N 464.573 5.337 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2cc(Cl)ccc2c2ccccc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endogenous,in-man C=CCc1cccc2nc(-c3cc(OC)c(OC)cc3NS(=O)(=O)c3ccc(OCC)cc3)[nH]c12 586949309 RKJSYJOLZXLBPU-UHFFFAOYSA-N 493.585 5.175 30 1 JKEF N#CCc1ccc([C@]2(c3ccc(Cl)cc3Cl)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587531998 OCVKSPALHNGJMX-RUZDIDTESA-N 468.405 6.909 30 1 JKEF C=CCc1ccccc1OCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587802468 SGKUDVMZJNMYBS-CRYYWNKWSA-N 496.420 6.528 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(NC2(C#N)CCN(Cc3ccccc3)CC2)cc1 587906536 JSVALDUCWCWDCZ-UHFFFAOYSA-N 455.989 5.719 30 1 JKEF COc1ccc(OC)c(N/C=C2\C(=O)CC(C)(C)C[C@]23c2ccc(F)cc2C[C@@H]2CCCN23)c1 963113144 SAKLSHHRNTYBIK-IHAWDJLMSA-N 464.581 5.444 30 1 JKEF CC1(C)OB(c2ccc([C@@]3(c4ccccc4)NCCc4c(Cl)cc(Cl)cc43)cc2)OC1(C)C 963123264 POOUMBPCFGZNJT-HHHXNRCGSA-N 480.244 5.730 30 1 JKEF N#Cc1cccc(COc2cccc([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2)c1 963174133 GIZFFWLOLUFGSS-NZQKXSOJSA-N 486.877 5.498 30 1 JKEF CCCCCCCNC(=O)Nc1nc(-c2ccc(OC)cc2)c(-c2ccc([N+](=O)[O-])cc2)s1 1772576914 ZYPBUWZIHLFDQN-UHFFFAOYSA-N 468.579 6.486 30 1 JKEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356398893 HKQWZECGIGYNRT-BCMLWKOWSA-N 486.693 5.199 30 1 JKEF C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356611615 CSROHPNYMLLUPI-KOJNPWOPSA-N 452.767 9.013 30 1 JKEF C=C1C(=O)C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1OCC1=CC(=O)C[C@H](C)[C@@H]2CC(C)(C)[C@H]2CC1 2356755015 AYCJEMOLMCVZBY-NFLLITECSA-N 452.679 6.877 30 1 JKEF C#C[C@H](O)C=CCCCCCCC#CCC=CCCCCCCCCCCC=CC#CC(=O)O 2356791749 IXPOZOPFDUCDFF-PMERELPUSA-N 464.690 7.372 30 1 JKEF C=C(C(=O)C[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356867304 WQEZWRYDIACQGV-RKJRIEIJSA-N 484.721 6.659 30 1 JKEF C=CCN(C)CCCCCCOc1ccc2c(c1)CCN=C2c1ccc(Br)cc1 13524797 IZEIWSYVXBMQGE-UHFFFAOYSA-N 455.440 5.900 30 1 JKEF N#CCN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 22926988 QDGXTXLVIWMVDH-NRFANRHFSA-N 471.445 5.123 30 1 JKEF C[C@H](C/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)N(C)C 27100937 CCANBUNTBQGCPA-GNAPRJPRSA-N 491.941 5.380 30 1 JKEF CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)c(C(C)C)c1 28111613 AHYUVLVIKDTEAB-UHFFFAOYSA-N 491.653 6.131 30 1 JKEF Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 28642809 GZVCTKADYSYBFS-JUWMQZRYSA-N 494.635 5.436 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(Cl)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1 28897661 LIJDFVJSKFSHRR-MRXNPFEDSA-N 471.944 6.378 30 1 JKEF C=C(C)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1 40943114 DKFBIZDHPKUBIT-UHFFFAOYSA-N 498.583 5.007 30 1 JKEF CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C#N)c2)cn1 44280502 SYIOIXOZKKWDGW-DWGPYAJASA-N 499.611 5.362 30 1 JKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CC)CC(O)(CC)CC)C[C@H]1O 84672156 OYLJUVWAROMPTG-SEIUTMEKSA-N 458.727 6.731 30 1 JKEF CCCCCCCCCCCCCCCCCC[S@@](=O)C1=CC(=O)c2ccccc2C1=O 95590848 ZLICOZLNBQOBBX-YTTGMZPUSA-N 458.708 7.960 30 1 JKEF COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(/C)CCC[C@H](C)C(=O)[C@@H](O)C=C(C)C)c1 100089013 HBKSTRSDLUAESY-YEMUZKJYSA-N 456.623 5.806 30 1 JKEF in-vitro CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(Cl)cc1C(=O)/C=C/c1ccc(OC)cc1 103201781 ZOBIDWJAWDBINK-JNCBKRJHSA-N 492.955 5.984 30 1 JKEF CC1(C)OB(c2ccccc2CCSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C 198306514 OLWUHRKWRPFSRU-UHFFFAOYSA-N 478.398 5.107 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]4C(=C(CC(=O)O)C(=O)C[C@H]4C)C[C@@]23C)[C@@]1(C)CCC(=O)O 200425565 BKDDCVZHHNTXDX-VTPAXTATSA-N 468.634 6.203 30 1 JKEF C=CCCCCC(=O)OCC[C@@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 253791892 UCNATDCEWGIXJB-QBRLHZRFSA-N 456.623 5.591 30 1 JKEF C[C@@H]1C(=NOCc2ccccc2)[C@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 299810760 CFOOEEQPCBOZEZ-YPYXRPNSSA-N 453.413 7.224 30 1 JKEF Cc1[nH]c2c(c1[C@]1(C)NC3=C(C(=O)C[C@H](c4ccccc4)C3)C1=O)C(=O)C[C@@H](c1ccccc1)C2 473153119 YVWLDFHLGQRPSC-NOUQMAPCSA-N 464.565 5.024 30 1 JKEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1 587231152 TUVYLFHCHNRKIQ-UHFFFAOYSA-N 472.268 5.890 30 1 JKEF C=CCOc1c(Br)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587497028 BMNSEYSRUQAINQ-OAQYLSRUSA-N 457.364 5.998 30 1 JKEF N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccc(Cl)cc2)n1 587550690 XTUFKCJSTMXBNK-GJZUVCINSA-N 471.900 5.526 30 1 JKEF C=CCc1ccccc1OCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587592783 KJQDCCJAFXVXLU-GRKNLSHJSA-N 494.543 6.411 30 1 JKEF CC(=O)C[C@]1(C(F)(F)C(F)(F)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587711378 XAQIRWICMYXRGX-CPFSXVBKSA-N 468.182 5.130 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](C#N)c2nc3ccccc3s2)N1 587858232 PKVSTEPIDMCGLY-LROSEOONSA-N 492.417 6.283 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(F)c1I 587894954 IVLWPOYWPYNYCG-UHFFFAOYSA-N 496.534 5.101 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(F)cnc(Br)c2[nH]1 587965244 QIYNTKAZQZKAJV-DSDPJFMOSA-N 490.461 6.796 30 1 JKEF N#Cc1cccc(NC(=O)c2ccc(N3C(=O)c4cccc5c(Br)ccc(c45)C3=O)cc2)c1 621476476 BNUHMAHDJNIZKC-UHFFFAOYSA-N 496.320 5.527 30 1 JKEF C=CCc1c(C)nc(SC[C@]2(C(C)(C)C)NCCc3c(Cl)cc(Cl)cc32)nc1O 963106235 KETVYEFRBMOXGY-QFIPXVFZSA-N 452.451 5.705 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc(C(F)(F)F)cc1)c1ccsc1 963183987 CRNAOMVDBLWKEM-SXOMAYOGSA-N 474.551 7.182 30 1 JKEF CON/C=C/[C@]1(c2ccc(-c3ccccc3)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963186837 GYIUKBOAQNNQIX-CSZSYZEMSA-N 471.604 6.385 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1nc2c(s1)C[C@@H](c1ccccc1)CC2 963203077 KJFXVQALRRSJIK-HWUUJZMBSA-N 461.634 6.628 30 1 JKEF CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@](C)(CC#N)[C@H](C(C)(C)[C@@H](O)CO)CC[C@]54C)[C@H]2[C@H]1OC3 1857771465 WGYXPFGFLABIFB-CKSJEZBRSA-N 485.753 6.350 30 1 JKEF C=C(C)O[C@H](CCc1ccc(O)c(OC)c1)C[C@@H](CCc1ccc(O)c(OC)c1)OC(=C)C 2356367412 CDJPBKJQHFIPBQ-DHIUTWEWSA-N 456.579 5.908 30 1 JKEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(CO[C@@H]4OC(=O)[C@@H]5[C@H](C)CC[C@@H]5[C@@H]4C)CCC[C@]23C)C1 2356661346 YJNGTOCZBIVAGW-DMMWYUOASA-N 454.695 7.320 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)[C@H](O)[C@@H](C)COC(C)=O 2356723722 RYPFOCBQDJKYPW-QMOZSOIISA-N 482.834 9.785 30 1 JKEF CC[C@H](C)C=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@H]1C(=O)C1=CC(=Cc2ccc(O)cc2)NC1=O 2356742087 QCTUYJGFLVZOTL-VANAAGOLSA-N 487.684 6.986 30 1 JKEF Cc1cc2c(cc1C)N[C@@]1(C[C@@H]3CCN4C(=O)CC[C@H](C1)[C@H]34)C(=NC(C)(C)CC(C)(C)C)N2 38143079 BBXIMALCOFNHDD-SKNOTJSVSA-N 450.671 5.914 30 3 JKEF COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)C(Sc3nccn3C)=C(O)O2)cc1Cl 35013170 RMEICGNYNBRCCH-QHCPKHFHSA-N 462.999 5.453 30 1 JKEF CCCCCCCCCCCCOc1ccc(C(=O)Nc2c(C)cc(C)c3c2OC(C)(C)C3)cc1 36349397 PLGJAUXLLCERRL-UHFFFAOYSA-N 479.705 8.569 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCC[N+]2(C)C=CN=C2)C1 38157425 FKGFORWRMLUHHT-MYABOAQRSA-N 463.771 8.019 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 38263794 KOPCLJWZXIADNB-VOAUEXJWSA-N 454.739 8.206 30 1 JKEF CCOC(=O)[C@]1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1 49088218 VHDBCHPCPSSSIK-OYKLYZDQSA-N 485.624 5.308 30 1 JKEF CCCCCCCCC[C@@H](O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 49694440 FMPXAWVIKDQKEF-RAZYKDPGSA-N 467.738 7.425 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC 85831355 TUCPQKBGXOCQMS-UHFFFAOYSA-N 464.819 10.697 30 1 JKEF CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC[C@@H](O)CCCCCCC 85857547 RQAJGXOXTHUITK-LJAQVGFWSA-N 480.818 9.668 30 1 JKEF endogenous,in-man CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(O)c1 104097131 UMHMTNQFOBZBFN-MATQAOQPSA-N 483.586 5.244 30 1 JKEF Cc1nc(-c2ccc(/N=C3\C[C@@H](C4CCCCC4)N(c4ccc(-c5noc(C)n5)cc4)C3=O)cc2)no1 169696295 IFKLQCDQQTZTDO-ZRRPGFMYSA-N 496.571 5.862 30 1 JKEF Cc1cc(C)c(-c2nc3c([nH]2)CN(C2CC2)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 203757803 QAZCDKSHKPPGCR-UHFFFAOYSA-N 479.628 5.106 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCCCC 238737878 DPYQSUJGEGQWHM-OUYGKKDFSA-N 478.934 13.077 30 1 JKEF C=C[C@@H]1C[N@@+]2(CC(=O)c3cccc4ccccc34)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253674124 FQWZRNPBLVNHLU-WESUJDNESA-N 493.627 5.724 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H](C)C(=O)O 257465871 KOHOQAWRWITZFO-JCMBZSLOSA-N 472.754 7.726 30 1 JKEF endogenous,in-man C[C@H](CC[C@@H]1O[C@]1(C)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@@]12C 257623744 XOBQAKLXNUVCPN-JFHJFZTLSA-N 454.695 6.647 30 1 JKEF endogenous,in-man COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccccc3oc2=O)cc1 473151523 PSHARJAIZXKIHX-IIXCLMFLSA-N 468.505 5.885 30 1 JKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1ccc(OC(F)(F)F)cc1 587625908 MIKMYZUHFFZCTI-UHFFFAOYSA-N 470.291 6.665 30 1 JKEF C=CCN(CC=C)Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587742755 TWHPOCHWNRYEGI-VOIUYBSRSA-N 459.403 5.394 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821921 YTUMFTXHMTYJBM-QPPBQGQZSA-N 468.539 9.035 30 1 JKEF O=C(O)c1ccccc1N/C=C1/C(=O)c2ccccc2[C@]12c1ccsc1CCN2Cc1cccnc1 963014299 RVLIGNBEYGMGRA-OTWBZIOASA-N 493.588 5.336 30 1 JKEF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193196 LLHUEGSMVZKFQF-XCZPVHLTSA-N 486.541 6.418 30 1 JKEF CC(C)(C[C@@]1(c2ccc(Cl)s2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1)C(=O)O 963194215 SWFBBBJGLBHVBZ-LVXARBLLSA-N 465.018 6.269 30 1 JKEF CCCCCCCOc1ccc([C@@]2(c3cnccc3C)c3ccccc3C[C@H](C)N2CCC)cc1 963230752 AFTVRZWJEWBTLG-IEWVHIKDSA-N 470.701 7.688 30 1 JKEF CC(C)n1nc(C#Cc2cccc3c(Nc4ccc(Cl)cc4)nccc23)c2c(N)ncnc21 1857569393 FKSFBNXWLMCDOK-UHFFFAOYSA-N 453.937 5.334 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1ccc(OC)cc1)=C1C(=O)O[C@H](CO)C1=O 1857624420 GCVAIVIHGPRFBK-AREMUKBSSA-N 487.681 6.007 30 1 JKEF O=C1COCCN1c1ccc(/N=C\c2cn(C(=O)c3ccc(Cl)cc3)c3ccccc23)cc1 1857631020 KUCWWRQEOMQMPP-MBTHVWNTSA-N 457.917 5.097 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@H](OC(C)=O)C[C@]1(O)[C@@H]3C=O)[C@@H](C)CC 2356466251 YOFPPLFAPYVWHD-PPIIMNTESA-N 486.737 6.745 30 1 JKEF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C 2356485827 UNVNGRLSNXYHBW-OPGKSTGDSA-N 478.673 6.882 30 1 JKEF CC[C@H]1c2cc(c3ccccc3c2)C=C[C@H](CC)CCC(=O)CC(=O)C=Cc2cc(OC)c(O)c1c2 2356501655 JHBRRFCXCBAOFU-KMRXNPHXSA-N 482.620 7.471 30 1 JKEF CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC[C@@H](O)CCCCCC 2356623381 GBFWTDXFVKOGIH-LJAQVGFWSA-N 480.818 9.668 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356684738 WYMXCCLBXFJBOO-YAWWLQKJSA-N 468.766 8.597 30 1 JKEF C[C@H](COc1cc(F)cc(C#N)c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198905886 QRNODYDHRBRQNM-QFIPXVFZSA-N 458.577 5.360 30 3 JKEF Cc1c(-c2ccccc2)nc(C(C)C)c(C#C[P@](=O)(O)C[C@H](O)CC(=O)O)c1-c1ccc(F)cc1 26719621 PLTITPNTGZTDLO-JOCHJYFZSA-N 495.487 5.402 30 1 JKEF CC#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27211265 IBNIUYALFUTTNB-HYBRXUAYSA-N 453.630 5.594 30 1 JKEF CN(C)CCCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCCN(C)C)cc3)C2=O)cc1 29128204 AKERQZTUCNLYPR-CDTUYSNOSA-N 462.634 5.178 30 1 JKEF CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)CN/C(=N/C(C)C)NC(C)C)cc1 49807478 WKGCQBQFNXREII-UHFFFAOYSA-N 492.733 6.627 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@@H](Cn1ccnc1)C1CCCCC1 58523608 USJPCJPVOACKLF-PJPUQNCTSA-N 457.018 6.918 30 1 JKEF CC(C)/N=C(\N)Nc1ccc(Oc2ccc(Oc3ccc(N/C(N)=N/C(C)C)cc3)cc2)cc1 73196803 DCZSQMUXVXRWFE-UHFFFAOYSA-N 460.582 5.541 30 1 JKEF CCCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc(C#N)cc1 82159799 ZXUFOIYWFDZOKQ-UHFFFAOYSA-N 453.468 5.176 30 1 JKEF CCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2cc(OC)c(OC)c(OC)c2)N1 84375195 UKRDMGONXUPVIC-AJTFRIOCSA-N 494.742 6.233 30 1 JKEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1 84742236 ZWDDUNMMFDVANI-UHFFFAOYSA-N 475.636 5.278 30 1 JKEF COC1=CC(=O)C(O)=C(CCCCCCC/C=C\CCCCCCCc2cc(O)c(C)c(O)c2)C1=O 85738142 VHRGRLJMZWTPMP-ARJAWSKDSA-N 498.660 7.070 30 1 JKEF COc1ccc([C@H]2CC(=NOC(=O)c3ccc(C)cc3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931360 YVXGYDHOPBAYHZ-KAYWLYCHSA-N 458.558 5.733 30 1 JKEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2c([nH]1)CN(C(C)C)CC2 98185418 FENYRWGZDAYMOQ-UHFFFAOYSA-N 467.617 5.043 30 1 JKEF C[C@H]1[C@H]2CC[C@@H](O2)[C@@H](C)[C@]1(O)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 100619490 ZVYSJHZJAAQVSG-XRQKCCDGSA-N 474.605 5.148 30 1 JKEF COc1c(C)cc(O)cc1/C=C/[C@](C)(O)CC(=O)/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)(C)O 103091458 KQMOBTZIZPBRGT-IOTTUWGRSA-N 472.622 5.082 30 1 JKEF C=C[C@@](C)(CC/C=C(/C)CCC[C@H](C)[C@@H](O)/C=C\C(=C)C)Oc1ccc(O)cc1CC(=O)OC 238748563 RKZJVJMWRATIOY-GIOPTGNRSA-N 470.650 6.457 30 1 JKEF COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@@H]1CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 254153241 WGGSGJZBTUTNEO-TZZARJENSA-N 468.722 7.242 30 1 JKEF C=C(C)[C@]1(O)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255200699 BPDOXDWKJIRJKY-SCVPERAISA-N 470.694 6.125 30 1 JKEF CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(OC)c(OC)c1 299821749 GLCZZYKAGAOLRE-LJTKIVAUSA-N 459.671 7.312 30 1 JKEF O=C(N[C@@H]1CCCc2ccc(/N=C/N3CCCCCC3)cc21)c1ccc(Br)cc1 299838284 UJUHTFHNGFYZGT-NWJFTTBMSA-N 454.412 5.792 30 1 JKEF N#Cc1cc(Br)c2[nH]c(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1 587070495 JJWCFKTUHJKKJB-RMKNXTFCSA-N 464.750 6.600 30 1 JKEF CCCCCCCCOc1cc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2cc1Br 587152561 QAOJDOHFGZOQAC-SJORKVTESA-N 477.393 7.614 30 1 JKEF CC1(C)CCC2=C(O1)c1ccccc1[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O 587347405 BGLAVZIKMGSINT-PWUYWRBVSA-N 470.496 5.669 30 1 JKEF C=CCc1ccccc1OCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587802072 PKPFRMKCVIWCOP-XGCWNURASA-N 496.420 6.528 30 1 JKEF COC1=C(OC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(CC=C(C)C)=C(C)C1=O 587805033 CWHJJRXGSPAVMT-ZAMGYDSWSA-N 464.375 5.078 30 1 JKEF CC[C@@H](C)COc1cc([N+](=O)[O-])c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587875050 NMULADARZXYNDA-MRXNPFEDSA-N 493.387 5.240 30 1 JKEF CC(C)(C)c1ccc(C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883879 CCIHSQGSWWJRDA-UHFFFAOYSA-N 478.419 6.232 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 587884563 NAANVSOOTHNPOG-VGOFMYFVSA-N 493.346 5.508 30 1 JKEF COc1ccc(CN(C(C)C)S(=O)(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1 587918293 KWKLNORNYMTCSB-UHFFFAOYSA-N 484.017 5.356 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 621440077 KNCBXRMYMZGTDO-RVCNYPJRSA-N 478.010 5.090 30 1 JKEF C=CCc1c(C)nc(SC[C@]2(C(C)(C)C)NCCc3cc(-c4ccccc4)ccc32)nc1O 962659766 AECLUNWYAJISOG-NDEPHWFRSA-N 459.659 6.066 30 1 JKEF CCCCCCCCCCc1ccc([C@]2(C(F)(F)F)NCCc3c(Cl)cc(Cl)cc32)cc1 963115065 ZBUVFJVICUIUMS-VWLOTQADSA-N 486.449 8.628 30 1 JKEF CC(C)(C[C@@]1(c2cccc3ccccc23)c2ccccc2CCN1[C@H](C#N)c1ccccc1)C(=O)O 963196031 QBKFMLHLLYJDSK-PPTMTGTBSA-N 474.604 6.707 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC(=O)C(F)(F)F)c1ccc2ccccc2c1 963199378 YHBSHJIPHJNXSG-YTMVLYRLSA-N 484.521 6.728 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1C(C)(C)O 1772569818 JYOPBWYNSMCUDS-JOCHJYFZSA-N 469.463 5.035 30 1 JKEF COc1ccc2cc1Oc1cc(ccc1OC)CC[C@H](OS(=O)(=O)c1ccc(C)cc1)CCCC2 1857582118 AFJJXPYZAWNHCJ-HSZRJFAPSA-N 496.625 6.238 30 1 JKEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C[C@H](Sc1ccc(C)cc1)C1=CCOC1=O 1857655517 PVNHBCPQSJJRLV-KKKFEAMSSA-N 496.713 6.869 30 1 JKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 1857750303 PBSZZQGTAZVOGX-QMIHFCROSA-N 458.727 6.111 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=C[C@]3(OC)C(=C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]23C)[C@]1(C)CCC(=O)O 2356336951 OMLMBVXIKUMQQI-RNFQKKSMSA-N 498.704 7.205 30 1 JKEF C=C(C)[C@@H](C)[C@H](O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356378607 QUPJGITVAPYCDP-SRDSPWCDSA-N 470.738 6.565 30 1 JKEF CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)C4=C(C[C@]56OC(=O)C[C@@H]5OC(C)(C)[C@H]6C=C4)C(=O)C[C@]23C)OC1=O 2356395670 SJFQFRYTKRZDAM-FVQHSRSHSA-N 494.628 5.016 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)CO 2356396938 AOUQARCNVOQXFH-GZBDDBPZSA-N 470.694 5.665 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@]3(C)CC[C@H](O)C(=C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C 2356484205 LXOQNJUINYAIGP-WFZBSZKTSA-N 484.721 6.067 30 1 JKEF CC1=C2[C@H](C(=O)[C@H](C)C3=C[C@]4(C)[C@H](C)CCC[C@@H]4CC3=O)[C@]3(C)[C@H](C)CCC[C@@H]3C[C@@]2(O)OC1=O 2356665429 GWHMEAPEDZSTOU-WSRCVENXSA-N 482.661 5.558 30 1 JKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H]([C@H](C(=O)O)[C@@H](C)O)[C@@H]1CCN 2356706657 PEMVUDLEHYEGAT-LMRNRNCFSA-N 471.726 6.615 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC=C3[C@]2(C)CC[C@]3(C)[C@H](C)C[C@@]2(O)C=C(C)C(=O)O2)[C@@]1(C)CCC(=O)O 2356771175 RRZXBKFWEUHLJD-BEIMEJCASA-N 482.661 6.351 30 1 JKEF C#CCCCC(=CCl)CC[C@H](C)C=CCCC(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)OC 2356828699 IJZRVDQHULAERX-ATIYNZHBSA-N 488.068 5.917 30 1 JKEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@@H](c1ccc(O)c(OC)c1)[C@H](C(C)(C)C=C)O3 13370128 CWRYPPNSJYPYHC-JYFHCDHNSA-N 492.568 6.073 30 1 JKEF biogenic CCCCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349179 FTRKCNDZGCLIHU-UHFFFAOYSA-N 481.666 5.227 30 1 JKEF COc1cc(C)c(O)c(C/C=C(\C)CC(=O)C[C@@]2(C)CCC[C@@]2(C)C(=O)/C=C/C(C)(C)O)c1 39108470 WCMKSEHBJAQIDJ-WVMMAZAPSA-N 456.623 5.640 30 1 JKEF CCOC(=O)Cc1csc(N/N=C2\C[C@H](c3ccc(C)cc3)N[C@@H](c3ccc(C)cc3)[C@@H]2C)n1 45262014 NANRMOWBBQSVHP-VIIIDLOCSA-N 476.646 5.745 30 1 JKEF Clc1ccccc1[C@H]1CCS/C(=N\c2ccc(CCNc3nc4ccccc4s3)cc2)N1 49035151 MVXGKJYVACCVQU-OAQYLSRUSA-N 479.074 7.060 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(N)=O)cc2)N1 49762590 CDAONAZUTBZEMQ-AZGAKELHSA-N 490.758 6.478 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)c1nn(C)c2c1C(=O)N(c1ccccc1)C2=O 49783947 JUBICPYHOHDVHB-UHFFFAOYSA-N 493.692 7.665 30 1 JKEF Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc12 66251549 XTMOUVDBZGFGLH-UHFFFAOYSA-N 488.588 6.041 30 1 JKEF N#CCCN(CCC#N)C(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccccc1F 82151278 NWQWKAMKLWZDJV-UHFFFAOYSA-N 496.468 5.183 30 1 JKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4cc(C)no4)cc3)[C@H]2c2ccccc2OC)cc1 96176387 YDCXCTCWXPQBAK-SANMLTNESA-N 496.519 5.450 30 1 JKEF C=C(C)C[C@H]1[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)[C@@]2(C)CC[C@H]1O 118919740 YKVISVFHMPCEOU-UAEVPCOESA-N 470.826 9.297 30 1 JKEF CCCCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@H](C)CCCCCCCC 136839727 QVPXGIVXENUQDE-GPOMZPHUSA-N 492.961 13.611 30 1 JKEF CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(C)C 169622281 AXTKCYCZBLKZLS-UHFFFAOYSA-N 466.835 10.958 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCCCCCCC 169622588 ZWLGRDBXSQIBEN-SBEBJGPWSA-N 488.929 13.452 30 1 JKEF c1ccc2c(c1)N[C@H]1CCCC[C@@H]1/C2=N\CCCCCCCCN[C@@H]1CCN[C@@H]2CCCC[C@H]21 169721862 AMOCOLCUASPWMW-HCWFYQQUSA-N 464.742 6.311 30 1 JKEF C#C/C=C/[C@@H](O)CCCCCC#CC/C=C\CCCCCCCCCCC/C=C\C#CC(=O)O 238738110 AQLWUWLIGMIOSI-HBVAUKMXSA-N 464.690 7.372 30 1 JKEF O=C(Nc1cccc(N=Cc2cc(Br)cc(Br)c2O)c1)c1ccco1 261112101 IFMBFHZZIVZGTG-UHFFFAOYSA-N 464.113 5.513 30 1 JKEF aggregator CCCCCCCCCCCCCCCC(=O)OC1=CC(=O)O[C@H](COCc2ccccc2)C1 299851437 GHXFKGBCIJKORU-MHZLTWQESA-N 472.666 7.427 30 1 JKEF CCCCCCCCCCCCCCCCN1C=C/C(=C/C=C2/C=Nc3ccccc32)c2ccccc21 367722006 FKPAEMCWYCZEOS-ZPEMYOGYSA-N 494.767 10.685 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(Br)o3)nc2cc1Br 587007920 PXPZYXPZKHYILK-UHFFFAOYSA-N 470.205 7.087 30 1 JKEF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587107378 JHOUGXNXUVCAKZ-AWEZNQCLSA-N 481.393 5.265 30 1 JKEF N#Cc1cc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2cc1C(F)(F)F 587231825 VRZOBYFLTJGIQJ-UHFFFAOYSA-N 465.435 5.343 30 1 JKEF N#CC[C@@]1(c2ccc(Br)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557643 ODULURIVHMGVGK-UGKGYDQZSA-N 454.251 5.065 30 1 JKEF C=CCOc1c(Cl)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587691759 HUZPBJVCEIBNFY-ODXCJYRJSA-N 454.767 5.829 30 1 JKEF CC(C)(C)OC(=O)N1CCCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 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455.513 6.858 30 1 JKEF O=C1C=CC2(C=C1)OC[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N2c1ccccc1 1857574973 AUSBKQWPVKTBHB-INIZCTEOSA-N 481.392 5.338 30 1 JKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C[C@@H]2[C@]1(C)O)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356327576 DKJIUOHQUATDLH-LJCUJDQOSA-N 454.695 6.837 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1C[C@H]4O)C(C)C 2356329485 GFDDRRFCCFHKFF-CLJWWEGFSA-N 458.727 6.517 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O 2356349004 PIOPKGSSDJNWCL-JFWXVETASA-N 452.679 7.384 30 1 JKEF C[C@@H](CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C 2356503600 NJNDLAGQESMDME-HROGVRASSA-N 472.710 5.290 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)OC)[C@@H](C(=C)C)CC[C@@]43C)[C@H]12 2356520060 YNRWXJMYFNSSJG-JIJNSVAWSA-N 498.748 7.526 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=NO)CC[C@@]34C)[C@H]12 2356605218 XYULXMLIRWBOTK-KKXYLDQPSA-N 497.764 8.037 30 1 JKEF C=C(C)[C@H](C)[C@@H](C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356621136 PZGARTFFDJGSKH-TUMSLCDFSA-N 482.837 9.297 30 1 JKEF CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C 2356824173 GTEPJOCJNHDXQV-BQTHJWOZSA-N 472.622 5.021 30 1 JKEF O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OC2CCCC2)c1)C(F)(F)F 13519993 ZKOZDTVATJIWKX-FQEVSTJZSA-N 495.435 6.175 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@@H](C)COCCCC(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@H]1CO 26275937 DYZQQYFCLUUEOI-PWDQXINXSA-N 460.699 5.579 30 1 JKEF CC(C)c1cccc(C(C)C)c1NC(=O)/N=C1/NNN(CCCCCCCCCCCO)N1 27443123 WEQCCIXAGBVGQJ-UHFFFAOYSA-N 460.667 5.154 30 1 JKEF N#Cc1ccccc1-c1cccc(CO[C@H]2C[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)N3C2)c1 28350379 SPWLKAICEPQPJH-UPVQGACJSA-N 492.362 5.658 30 1 JKEF O[C@@H](CN(Cc1cccc(OC(F)(F)F)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F 43888792 XFXPUWOLCHWDGB-INIZCTEOSA-N 477.323 5.409 30 1 JKEF Cc1c[nH]c2cc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)ccc12 45231125 AOBUWKZFUUZSHA-IZZDOVSWSA-N 480.656 5.527 30 1 JKEF O=S(=O)(/N=C(\O)C[C@H]1c2ccccc2NC(=[N+]2CCCCC2)N1c1ccccc1)c1cccs1 45374389 VQZQDXOWAXSZKI-QFIPXVFZSA-O 495.650 5.009 30 1 JKEF CCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccc(C)cc2)c(-c2ccc(Cl)cc2)c1C#N 49046940 GWYIFQLNIMCGEN-UHFFFAOYSA-N 491.443 8.452 30 1 JKEF CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@]13O[C@@]21[C@H](O)[C@@H]1O[C@@]12C[C@@H](O)CC[C@]32C)C(C)C 49878116 NUKZQEACWUKJTB-PFRCSVQTSA-N 458.683 5.258 30 1 JKEF CCCCCC/C=C\CCCCCCCCC/C=C\OC[C@@H](O)CO[P@@](=O)(O)OCCN 59725677 QKXTUVCRMVYDML-IPCSYXIDSA-N 477.623 6.007 30 1 JKEF O=C(O)c1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1 64503394 JUAKAPBDEHNFPI-FYJGNVAPSA-N 452.915 5.894 30 1 JKEF N#Cc1c(Nc2ccc(C(F)(F)F)cc2)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1 72119677 BUPULRJQDAIHAR-UHFFFAOYSA-N 496.945 7.723 30 1 JKEF CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3cc(Cl)ccc3OCC(=O)O)C2=C(O)C1 82055617 SMVBVDQQCZBTCW-OAQYLSRUSA-N 457.954 5.617 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]21C 82156373 QSVUNIKEYUWHML-GDHXYORVSA-N 484.765 7.566 30 1 JKEF in-vitro O=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(F)cc3)n2)cc1 84632173 XRIKUZFEGQHILH-QOMWVZHYSA-N 473.493 5.119 30 1 JKEF CC[C@H](NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 96285084 AOOGKLLTJDFQKG-NRFANRHFSA-N 456.405 7.166 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c1 104096736 QQBINRLHDMBRHU-CDTNILJOSA-N 498.557 5.526 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCC 138703815 YABDGBBPSIKJMX-JGCGQSQUSA-N 450.880 12.585 30 1 JKEF Cc1ccc(C2=C[C@H](c3cc4cc(Cl)ccc4nc3Cl)NC(SCCC#N)=N2)cc1 169327818 XOXWQYJZGFWCNY-OAQYLSRUSA-N 453.398 6.538 30 1 JKEF C=C1CC[C@@H]2CC[C@H](OC(=O)C/C(C)=C\[C@@H](OC(=O)c3ccc(Cl)cc3)C1)C(=O)C2(C)C 169362303 MMHDNJVRFTXIQA-BUJYPKAASA-N 458.982 5.859 30 1 JKEF O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@@H](c2ccc(Cl)cc2)N[C@@H]3c2ccc(Cl)cc2)N1 169363118 ONAUVJTZHHTTRK-FMWKFLBASA-N 473.429 5.370 30 1 JKEF COC(=O)C[C@@]1(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)[C@H](O)[C@H](O)C=C(C)C)CC(=O)C=CC1=O 238749160 QPCQLFQZYQVLOI-NEBAPDLPSA-N 486.649 5.111 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@@]35CC[C@]12C 255273518 VPXGEROVEYWYJI-CQFJJOBKSA-N 468.810 9.459 30 1 JKEF CCCCCCCCOc1cc2nc(COC/C=C\c3ccccc3)[nH]c2cc1Br 587780892 LFZNAKRTUQZODO-KAMYIIQDSA-N 471.439 7.295 30 1 JKEF O=Cc1cccc(OCc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878925 CQJQIFQIGSKRIM-UHFFFAOYSA-N 452.337 5.095 30 1 JKEF CC1(C)CC(=O)/C(=C/Nc2ccccc2F)[C@]2(C1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962692526 BRPCEYQWEABZLL-NXYGHQHASA-N 468.613 5.909 30 1 JKEF N#CCCCCCC[C@]1(c2ccc(Cl)nc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948023 DADSNSMQYYTIPJ-RUZDIDTESA-N 491.985 6.513 30 1 JKEF C#CCN[C@H]1CCc2c(OCCc3cc(NC(=O)c4cccc(F)c4)ccc3Cl)cccc21 1857580779 LIVJIKIFOUOROR-VWLOTQADSA-N 462.952 5.563 30 1 JKEF COC(=O)[C@]12CCC(C)(C)C(=O)C1=C1CC[C@@H]3[C@]4(C)CC(=O)C[C@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 2356403788 USRFBVJYZZFYPD-QXMHJZDQSA-N 468.678 6.463 30 1 JKEF C=C(CCC=C(C)C(=O)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@@H]4CC[C@]12C 2356613138 AXOVXHLTUALGCW-TVRVASTASA-N 470.694 6.738 30 1 JKEF C=C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O)C(C)C 2356795576 MGFNEAUZUQOSFL-TWLPCWCBSA-N 484.677 5.022 30 1 JKEF C#C[C@@H](O)C=C[C@H](O)CCCCCCCCCCC=CCC=CCCCCC[C@@H](O)C=C[C@@H](O)C#C 2356800857 QIMDTNCUTFNUGE-SYEZAVJTSA-N 498.748 6.163 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@]1(C)CC[C@@]1(C)CC[C@](C)(C(=O)O)C[C@]21O 13338930 FCVHQYZUEPQNJU-WIXSAHFESA-N 486.693 5.528 30 1 JKEF in-man C=CC(C)(C)c1c(O)cc(O)c2cc(-c3c(CC=C(C)C)c(O)cc(O)c3CC=C(C)C)oc12 13373287 GIMUMWVQIVXCBJ-UHFFFAOYSA-N 462.586 7.403 30 1 JKEF biogenic C#CCN(CCCCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@@H]1CCc2ccc(O)cc2C1 13438638 PIHOPECZMJBZBU-HSZRJFAPSA-N 486.487 5.094 30 1 JKEF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2c(Cl)cccc2C#N)c1 13732390 YSISIAXMMNHFBH-UHFFFAOYSA-N 453.977 6.187 30 1 JKEF CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N(C)C)cc3)=C2)cc1 27310343 GBWHVZWEXDFAHF-UHFFFAOYSA-N 454.663 6.083 30 1 JKEF C=CCc1c(OCc2ccc(C(=O)O)cc2OC)cc2oc(-c3ccccc3)cc(=O)c2c1O 27898843 NVDKXIOCPOPEDB-UHFFFAOYSA-N 458.466 5.180 30 1 JKEF O=C(O)C[C@H]1CCCc2c1n(Cc1ccc(OCCCC#Cc3cccnc3)cc1)c1ccc(F)cc21 28089079 DOADCIRUVGSBTJ-XMMPIXPASA-N 496.582 6.329 30 1 JKEF CCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC 36126878 JOEYNKYLMKJWJL-MUUNZHRXSA-N 453.711 7.710 30 1 JKEF CCCCCCCCCCCCCCOc1ccc(C(=O)NCCc2cccc[n+]2C)cc1 43920311 ULZJHHBWCWUUKP-UHFFFAOYSA-O 453.691 6.564 30 1 JKEF CCCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccc(-c3ccccc3)cc2)n1 82159215 FUNMFXRWZWABFL-UHFFFAOYSA-N 452.562 5.292 30 1 JKEF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc(C#N)cc2)C1 82159595 BJFUHDSHHLHYBW-HDICACEKSA-N 459.981 5.399 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@@]23CC[C@@H]([C@]2(O)[C@@H](CCc4ccccc4)CCC24CCCC4)C3)C1 85550116 ICUOWIFQMRVXJF-BLQVTOPNSA-N 498.795 9.376 30 1 JKEF biogenic,in-vitro COc1cc(CCC(=O)C[C@@H](CC[C@@]2(CC3=C[CH+]N=C3)C=CC=C[C@@H]2C)OC(C)=O)ccc1O 85624680 ROHKYQXJNQKMKZ-CHDKBHGASA-O 464.582 5.316 30 1 JKEF biogenic,in-vitro C=CCn1c(SCc2ccc(OC)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 95605026 JNVORFHODIUPKI-UHFFFAOYSA-N 458.627 6.155 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/C=C/C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 102194443 IMIQPAWIJCTKKS-REASRWHDSA-N 480.733 6.983 30 1 JKEF CCCCCCCCCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 103279382 VOWBPLXCAGJVBF-MUUNZHRXSA-N 469.660 9.117 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccccc2c2cc(F)ccc12 169339527 GDUMYLLMWRUKTN-PMERELPUSA-N 451.670 8.408 30 1 JKEF CCOC(=O)[C@@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C)cc2)[C@H]1C#Cc1ccccc1 169715318 VXWHBISIOKAWSG-WUFINQPMSA-N 491.587 5.771 30 1 JKEF COC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2 253640344 YXYSVSXYUYWMPO-JMLAIZJVSA-N 484.721 6.501 30 1 JKEF CC1(C)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@@H](O)O1 255287988 ZWXPNDUTGNVQEU-CRRRIBNBSA-N 470.694 6.062 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)CC[C@](C)(C(=O)O)C[C@]21O 257413298 FCVHQYZUEPQNJU-CMWGPJRHSA-N 486.693 5.528 30 1 JKEF endogenous,in-man FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(Cn3nc(C(F)(F)F)c4c3CCCC4)nc2c1 587119274 ASISMRDJWDILEB-UHFFFAOYSA-N 456.312 5.743 30 1 JKEF O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587163269 OEEKBANJOCVIIE-UHFFFAOYSA-N 452.329 6.638 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(OC)=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587404780 ZKXVEFLDWGVVHZ-UZTOHYMASA-N 455.595 5.500 30 1 JKEF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)CCC4)([C@@H](C)n1c(C#N)nc4ccccc41)[C@@H](C2)C3=O 587431752 QVQVNZVKLULMDH-ONOGJJLKSA-N 475.548 5.309 30 1 JKEF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1ccc(C#N)cc1 587568317 BKAABRLXXFYHQW-GGXMVOPNSA-N 479.488 5.554 30 1 JKEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601612 DUPGCVJMTQFIEE-KPSFPNSESA-N 498.619 6.625 30 1 JKEF CSC1=C(SC)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587846267 PUOYHDHFUOKGBL-WSVYEEACSA-N 464.425 5.500 30 1 JKEF O=Cc1c(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)[nH]c2ccccc12 587882327 UZVJEUMQSYRRLR-UHFFFAOYSA-N 461.348 5.665 30 1 JKEF CCOC(=O)/C=C\c1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883782 YATLFSHUMDLFKW-SXGWCWSVSA-N 492.402 5.947 30 1 JKEF COC(=O)/C(C)=C\CC[C@H](C)[C@@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]12C 685935288 OXWGTWVXLUZYDX-RVAIMLLESA-N 483.737 7.957 30 1 JKEF biogenic,in-vitro CSc1ccccc1[C@]1(c2ccc(Cl)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195940 PQGPSEZNVGVEKT-DGPALRBDSA-N 481.064 7.477 30 1 JKEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1cccc(C#N)c1)c1ccccc1I 963232193 CZXJVIKZUYJCFT-BCHFMIIMSA-N 492.404 6.111 30 1 JKEF Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cc5ccccc5oc4=O)cs3)ccc21 1857553352 NLSRDMVWEYITQQ-MZJWZYIUSA-N 450.523 6.007 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)NO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1857609198 BDFBLFJRMGKECF-NQXGGYSKSA-N 484.725 6.980 30 1 JKEF COC1=C(OC)C(=O)C(CC=C(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O 2356312785 KMBWCXAUPFWDKK-YADHBBJMSA-N 460.699 7.735 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@H](O)C[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C(=O)O)[C@H]12 2356431077 BZRJVKYJXUTWIK-OKBJJYANSA-N 472.710 6.060 30 1 JKEF CC=C(C)C=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@@H]1C(=O)C1=C[C@@](O)(Cc2ccccc2)NC1=O 2356431951 LERBUEGMFSDFOI-YOMZGLIUSA-N 487.684 6.090 30 1 JKEF C=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2(C)[C@]2(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)[C@H]12 2356509924 GYBGMFIACVMBNN-SAWOHZGGSA-N 480.777 8.906 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O 2356839143 DTDUNRQFNQNYEJ-GQWCVUJQSA-N 468.554 5.595 30 1 JKEF COc1ccc(C(=O)c2ccc(-n3c4ccccc4c4ccc5c(c43)C(=O)C=CC5=O)cc2)cc1 1655852 MMZJFQHTOSWBHM-UHFFFAOYSA-N 457.485 5.959 30 1 JKEF COc1ccc(C#Cc2ccc(C(C)C)cc2)c(C[C@H](C)N(C)CCc2ccc(OC)c(OC)c2)c1 27730468 HYPCIONOMZNRCV-DEOSSOPVSA-N 485.668 6.341 30 1 JKEF O=S(=O)(Nc1ccc(Cl)cc1/C(=N/OCC1CCCCC1)c1ccccc1)C(F)(F)F 28976914 NVLMDPGNGILVFR-LHLOQNFPSA-N 474.932 5.951 30 1 JKEF COC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 36375545 GWZAVUWIIBBPQW-SHQCIBLASA-N 486.528 5.062 30 1 JKEF CCN1C(=O)/C(=C/C=C2\Sc3ccccc3N2C)S/C1=N\c1sc2ccccc2[n+]1C 45321464 FPSODENQNHIXTC-AXPXABNXSA-N 465.649 5.276 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc2ccccc12 82230811 CUJJFICVJFTPBL-YCMTZEEISA-N 493.625 5.589 30 1 JKEF N#Cc1cc(-c2nc(-c3ccc4c(c3)cc3n4CC[C@H]3CC(=O)O)no2)ccc1OC(F)(F)F 84671361 LHJYAKFEGXBYOO-LBPRGKRZSA-N 468.391 5.091 30 1 JKEF CO[C@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C[C@@]45O[C@@H]4C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]5CC[C@@H]32)C1(C)C 95911335 JLVFUOJSDNKDRR-YPGISHIGSA-N 472.754 7.005 30 1 JKEF biogenic,in-vitro CCCCCCC[C@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C\[C@@H]3[C@@H](CC[C@@]2(C)O1)C3(C)C 100778863 VJQQQMJLGGRJCG-GVXADWRASA-N 462.718 7.983 30 1 JKEF endogenous,in-man CC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)c2ccccc21 101636576 NNSIDPUQFWJETF-UHFFFAOYSA-N 480.630 5.862 30 1 JKEF CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)CC/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 101637280 PAFRQNXHHHYHMF-XPBHXYGASA-N 482.668 6.471 30 1 JKEF CO/N=C1/c2cc(OC)ccc2-c2c(Nc3cccc(/C(C)=N/OC)c3)nc3ccccc3c21 102991302 LWNFYUPUBOMHLG-JJMICAHLSA-N 452.514 5.737 30 1 JKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccc(C#N)c2)[C@@]13C(=O)O 169372569 PXIBGEWGFHVBFI-ZCNPXEIISA-N 475.585 5.030 30 1 JKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 230482466 DRPVNSWBXRHIGE-ROZFUKTCSA-N 468.678 6.477 30 1 JKEF C=C1[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=C[C@@H]12 238761843 BQCSILLZKUEZCI-GAMOQPQDSA-N 452.679 7.384 30 1 JKEF CCCCCCCCOc1ccc([C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587440588 HFDJIABMZKLZFK-NEEKEDPPSA-N 486.608 6.831 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc([C@@H](C#N)c3ccc(F)cc3)cc1)CC2=O 587466521 LUOLIYBNSPPLSP-AKGWNBJDSA-N 491.562 7.048 30 1 JKEF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(CO)[C@H]4CC[C@@]31C)CC2=O 587492799 YQFZZHWKQNSBHK-QWYAHIDSSA-N 478.629 5.553 30 1 JKEF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1/C(Cl)=N/Nc1ccc(Br)cc1 587546518 OHQPVORYVBJTCD-MUPLNYLPSA-N 473.710 5.149 30 1 JKEF N#Cc1ccc([C@]2([C@H]3CC[C@H](C(=O)O)CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570373 INQKPUQLBDFXQO-WRODJBECSA-N 469.493 5.012 30 1 JKEF Cc1ccccc1[C@H](C#N)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1ccccc1 587626365 STNGKQMGQZLJSP-FQEVSTJZSA-N 472.432 7.760 30 1 JKEF O=Cc1ccccc1OCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883816 ZDEVKLSJNSAXET-UHFFFAOYSA-N 452.337 5.095 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c(-c3ccccc3F)cc2c1 587893786 DCEGSMGWXBWEGM-UHFFFAOYSA-N 451.328 5.991 30 1 JKEF N#CC[C@]1(c2cc(Cl)ccc2Cl)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171239 BETLESXJQPUYOO-RDTXWAMCSA-N 463.670 5.422 30 1 JKEF N#CC[C@@]1(c2cccc(OC(F)(F)F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963191440 IAJHIKRGRBERNN-AEFFLSMTSA-N 478.776 5.014 30 1 JKEF COc1ccc(OC)c([C@]2(c3ccc(C)cn3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963194715 TYGOESXJGKVYAE-IZEXYCQBSA-N 475.592 5.822 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(Br)cc(Cl)c1O 963197926 ULXKYCOXPWNCTP-YADHBBJMSA-N 453.767 6.020 30 1 JKEF CCCCCCCCc1ccc(S(=O)(=O)Oc2ccc3c(C)cc(=O)oc3c2[N+](=O)[O-])cc1 1772614080 CGOGIDGJBXMEJH-UHFFFAOYSA-N 473.547 5.680 30 1 JKEF O/N=C(/c1ccc(Br)cc1)C(c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12 1772641548 QZOIXMDDCOOJTC-COOPMVRXSA-N 476.330 5.833 30 1 JKEF CC(=O)O[C@H](C=C(C)CCC=C(C)[C@@H]1C[C@H](O)C(C)(C)O1)CC(C)=CCC1=CC(=O)C=C(C)C1=O 2356379856 JTRPFLRWMDKEAG-PVHODMMVSA-N 484.633 5.270 30 1 JKEF C=C1CC[C@H](OP(=O)(O)O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C=C[C@@H](C)C(C)C 2356618423 RXGWGMRSBVGKEC-CTTJLYQUSA-N 476.638 7.758 30 1 JKEF C=C1C2=CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC 3978104 CUJHOPQCBJBWQL-RJGGBJOUSA-N 452.547 5.127 30 3 JKEF in-vitro N#Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 13611900 XIRHISFCEKCBJD-UHFFFAOYSA-N 474.779 5.502 30 1 JKEF C=C1CCN([C@H](CC(C)C)C(=O)Nc2nc3ccc(Cl)cc3s2)S(=O)(=O)c2ccccc21 13829734 YTATVVBHCHKBEI-LJQANCHMSA-N 490.050 5.411 30 1 JKEF CCCCCCCCCCCC[C@@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 14263365 IIGPXSONGFQDMF-HSZRJFAPSA-N 461.687 8.858 30 1 JKEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C\C(C)=C\CCC/C=C/C)OC1=O 28874037 YBQFFTJCQNERRI-VJRKNGHWSA-N 466.662 6.344 30 1 JKEF CC(C)(C)O/N=C(\OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1 29389318 VHLPNIKNUPZZRV-OLFWJLLRSA-N 465.590 6.478 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2OC(=O)C(=C)[C@H]2CCC)C[C@@H](O)C[C@@H]1O 37865386 BIJNHUIMVLZCMI-VPWJAVOZSA-N 468.678 6.052 30 1 JKEF C[C@H](CS)C(=O)N[C@@H](CS[C@@H](c1ccccc1)c1ccc(C2CCCCC2)cc1)C(=O)O 40860584 QIEUSINHLSOINW-DKLXNKCPSA-N 471.688 5.692 30 1 JKEF Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@@H]5CCCN5)sc34)cc2Cl)c1 40952796 FNYHTKUCTLSINN-SFHVURJKSA-N 478.980 5.910 30 1 JKEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3c[nH]c4ccc(F)cc34)CC1)CC2 45188246 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6.201 30 1 JKEF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC[Si](C)(C)C)[C@H]1C#Cc1ccccc1 195195445 AKRHLWNVWLWHEH-HELSZXIZSA-N 487.672 6.228 30 1 JKEF C[C@]12C=CC(=O)C=C1C[C@@H](Sc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 215529642 AUPDIIHEVFWZCK-RGJWXQDMSA-N 471.460 6.397 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCCC(=O)OC 238751072 AHQRXZYZFWGNGJ-AOXCGTQGSA-N 458.683 6.867 30 1 JKEF CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@]1(C)[C@@H](CC3=O)C(C)(C)[C@@H](O)C[C@H]1O 255261280 QOIQYCGOVRPLHF-JAVHAKJGSA-N 486.693 5.694 30 1 JKEF C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C([C@@H](O)C[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 255264111 SAZFHNNKAYSDKP-GGVMVSHGSA-N 484.677 5.902 30 1 JKEF C=C(C)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 261108226 HSAVMLGSRGBETG-SHTZXODSSA-N 464.957 5.349 30 1 JKEF CCN1/C(=C\C2=S=C(C=Nc3ccccc3)C(=O)N2c2ccccc2)Sc2ccccc21 377819964 USWIRMGRKSZTAL-KHOJTQBLSA-N 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480.689 6.196 30 1 JKEF C[C@@H](O[C@H]1CN2C(=O)[C@@H](O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 43201018 QPXHKYIKGXEZLU-FXVNIEKYSA-N 491.403 5.069 30 1 JKEF CCCCCCCCCCCCCCOc1cccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)c1 43947524 TWDOTLXQYYVENO-UHFFFAOYSA-N 481.701 6.780 30 1 JKEF N#Cc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)cc1 45193942 RZDPCRSZFZHKSW-UHFFFAOYSA-N 489.419 6.553 30 1 JKEF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)[C@@H]12 45302657 UQBIIFRBSKXGKM-OMOANLIOSA-N 472.054 5.685 30 1 JKEF Cc1nnc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2C#N)c2cn(-c3ccccc3)nc12 66251634 CSSMSJVEFXXIMP-UHFFFAOYSA-N 453.509 5.515 30 1 JKEF COc1ccc2c(Nc3ccc(/C(C)=N/OCCCCN4CCOCC4)cc3)c3ccoc3nc2c1 72108861 JSDTZAUBBOUUTQ-AJBULDERSA-N 488.588 5.586 30 1 JKEF CC[C@H]1CC[C@H](C2=C[CH+]N=C2)[C@@H]([C@H](CC(=O)C[C@H](CC(C)C)c2ccc(O)c(OC)c2)OC(C)=O)C1 85624671 YJDGJCFWFCVVSW-YAOHRGSISA-O 496.668 6.427 30 1 JKEF biogenic,in-vitro 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30 1 JKEF CCCCCCCCN(CCCCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 104690570 HTHXTXKDELZOQL-ZBJSNUHESA-N 470.745 9.933 30 1 JKEF CC(=O)[C@]1(O)C(C)=C(C)C(=O)[C@@]12CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 166162038 NFNYYDIZCJKCQK-VBQXHZHXSA-N 462.715 6.973 30 1 JKEF C=CC[C@@H]1C(=O)N2[C@@H](C[C@@H](C)[C@@H]2c2ccccc2)[C@@H](CC=C)C(=O)N2[C@@H]1C[C@@H](C)[C@@H]2c1ccccc1 169343586 ZXRPTIPJKVCDRP-RNECKRKBSA-N 482.668 6.341 30 1 JKEF C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)COC(=O)/C=C\c1ccc(O)cc1 210062418 YKTQNXNBVRMYNF-VOSBZPLASA-N 486.520 5.151 30 1 JKEF CCCCCCCCCCCCCCCC(=O)N1C/C(=C\c2ccco2)C(=O)/C(=C/c2ccco2)C1 299861438 LKEQOIAQZLXMMM-GEECTANVSA-N 493.688 8.232 30 1 JKEF CN(C)C(=O)c1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c1 586975228 CTPTYIOLSSPXPV-UHFFFAOYSA-N 496.796 5.794 30 1 JKEF Fc1cc(Br)cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587112786 ZKXNKAOHGVEHTR-UHFFFAOYSA-N 455.171 6.287 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2cc1Br 587197673 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C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)OC)[C@@H](OC(=O)C=Cc5ccccc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c2c([nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1618975 QHYWGGCZUYFENA-RSEPKSLJSA-N 456.630 7.315 30 1 JKEF COc1cc(S(=O)(=O)Nc2nc(-c3ccc(/N=C/c4cccs4)cc3)cs2)ccc1Cl 5579567 FNDYNJOMOLIALY-FSJBWODESA-N 490.031 6.085 30 1 JKEF N#Cc1cccc(C(=O)Nc2ccc(-c3ccc(-c4csc(CC(=O)O)n4)o3)c(Cl)c2)c1 28524786 STBHCKBXMPYMOV-UHFFFAOYSA-N 463.902 5.475 30 1 JKEF CCCCCCCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)O)ccc21 36153257 IXHQXYVHOWNNIL-LSDHQDQOSA-N 476.617 6.897 30 1 JKEF CCCCCCCCCCCC(=O)Nc1ccc2c3cccc4c3c(c3ccccc3n4C)[n+](C)c2c1 43628327 DDEQYJFVNFYTRW-UHFFFAOYSA-O 494.703 8.322 30 1 JKEF C=C(C)C(=O)OCCOC(=O)/C(C)=C/c1ccc(OCCCCCCCCCCCC)cc1 44182448 CIHGASZGQXDLLM-ZNTNEXAZSA-N 458.639 7.052 30 1 JKEF CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3C[C@H](O)[C@@H](C(C)=O)[C@H](C=O)[C@@]3(C)[C@@H](OC(C)=O)C[C@H]21 44388461 WVRSKIZLQKFGLC-WJGOXMNSSA-N 474.682 5.368 30 1 JKEF COc1ccc(-c2cc(-c3c(O)ccc4c(-c5ccccc5)cc(=O)oc34)nc(N)c2C#N)cc1 45290107 FOAYPEKCSDRYPX-UHFFFAOYSA-N 461.477 5.357 30 1 JKEF C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)c(OCC)c1 45355238 IIBRYYCFSIBSFT-UHFFFAOYSA-N 482.580 5.655 30 1 JKEF CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO 49781428 TURMXXBJFWCGKW-BJKOFHAPSA-N 498.638 5.112 30 1 JKEF CSc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1 64499546 HOEDMNFCHGAGBV-HYARGMPZSA-N 455.000 6.917 30 1 JKEF CCCOc1c(Br)cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OCC 82230174 YMQVRZJWWRIGJL-NRFANRHFSA-N 474.395 6.178 30 1 JKEF Fc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1 84738886 XEVSBQUGUYKTRS-RWPZCVJISA-N 486.576 5.116 30 1 JKEF COc1cc(C)c(OC)c(C/C=C(\C)C[C@@H](O)/C=C(\C)CC/C=C(\C)[C@H](O)C[C@H]2OC2(C)C)c1 86007543 SWSVYTJJPVISMA-FXNCDZSZSA-N 472.666 5.853 30 1 JKEF CCN(C(=O)c1ccc(/C=C2\S/C(=N\c3ccccc3)N([C@H](C)C(=O)O)C2=O)cc1)c1ccccc1 96910691 NWAVWKJHIJXBLZ-LBPIZOGZSA-N 499.592 5.430 30 1 JKEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCCC1)[C@H]2c1ccc(C)s1 104112634 YAUCFGMMKPJFGL-XHPMWSLWSA-N 471.619 5.776 30 1 JKEF Cc1ccc(NC2=C/C(=N/N=C(\N)SCc3ccccc3)C(=O)N=C2Nc2ccc(C)cc2)cc1 169341102 OZGFGAQVXFBUCD-TZHWMEPESA-N 482.613 5.254 30 1 JKEF C=C1CCC[C@@H]2CC=C[C@@H](CC=CC(=O)O[C@H]([C@@H](O)/C=C/C3CCCCC3)CC=C[C@@H](O)C1)O2 253640238 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MKFMMHJMUPASHO-FDAGQLDXSA-N 471.638 5.064 30 1 JKEF CC[C@@H](C)[C@H](C(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccccc1 14956117 IPVOOXAFZIVQOB-CMJOXMDJSA-N 492.967 5.423 30 1 JKEF CCCCCCCCCCCCN1NN/C(=N\C(=O)Nc2c(C(C)C)cccc2C(C)C)N1 36349953 YRKPVPVLUCDNRF-UHFFFAOYSA-N 458.695 6.572 30 1 JKEF COc1ccc(/C=C/C(=N\c2nnc(SCc3ccccc3)s2)c2ccc(Cl)cc2)cc1 40892632 YOBDZWAWTQOAMG-UNRNKIOXSA-N 478.042 7.327 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(O)cc2)N1 44221079 ZTXICNUJECRHHH-XTEPFMGCSA-N 476.771 7.474 30 1 JKEF O/N=C1/CCc2cc(-c3nc(-c4ccc(OCCN5CCCCC5)cc4)[nH]c3-c3ccncc3)ccc21 45316872 GHCDBDDDVUFEHT-YLHCSOALSA-N 493.611 5.795 30 1 JKEF Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1 45369957 RTNUVYOOKJGYIN-GDLZYMKVSA-N 498.623 6.289 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@@H](Cc1cccc(F)c1)C1CCCCC1 58506742 IDGHBLJDJAIAAN-DUHWXHHPSA-N 485.043 8.403 30 1 JKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)c1ccccc1OC 73156619 SUKLFLVPFQAZQF-XNXYIKLUSA-N 459.627 6.274 30 1 JKEF N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c1 84714588 YSBHKVGWAMNYOM-UHFFFAOYSA-N 492.556 6.257 30 1 JKEF COc1cc(CCC(=O)C[C@H](OC(C)=O)[C@@H]2C[C@]3(C=CC=C[C@@H]3C)CC[C@H]2C2=C[CH+]N=C2)ccc1O 85624607 AZBUIVPEAVOJGB-NREJMKOQSA-O 490.620 5.562 30 1 JKEF biogenic,in-vitro CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(C=O)ccc3O)cc(CC=C(C)C)c2O1 95590270 QWMWJHLDQJMSFZ-JJNDQHMVSA-N 486.608 7.226 30 1 JKEF CC1=CC(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]45C[C@@]24[C@@H]1C[C@H]1C(C)(C)OC(=C(C(C)C)C3=O)[C@]14O5 96086237 HBIBHELUGMKMMU-GHDDMMGFSA-N 464.646 5.944 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(OCCCn3ccnc3)cc1)C2=O 118921528 FYGQBBZMLAIPLE-VESJMLDVSA-N 498.667 6.447 30 1 JKEF CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 253825279 YAERKPJXSZHFQI-MXNGKEJESA-N 471.726 7.639 30 1 JKEF C=C(C)[C@@H](C)CCC(=C)[C@H]1C[C@H](O)[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255247028 NMNLJGFXOPDWLJ-RLJOBVSYSA-N 456.755 7.552 30 1 JKEF CCN1/C(=C/C2=S=C(/C=C\C=Nc3ccccc3)C(=O)N2c2ccccc2)Sc2ccccc21 377819917 BLVACDYBMUJEBC-RKOFXJHJSA-N 481.646 6.501 30 1 JKEF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc(C#N)cc(Br)c4[nH]3)c(=O)oc2c1C 586916902 ALCWIRZEXPFIDO-UHFFFAOYSA-N 492.373 5.856 30 1 JKEF C=CCc1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12 587172024 CPIHMDKBEKPPCD-GOSISDBHSA-N 471.580 5.065 30 1 JKEF CCCCCCCCOc1cc2nc(Cc3cccc(NC(C)=O)c3)[nH]c2cc1Br 587241915 DXHBMETUUKEUPE-UHFFFAOYSA-N 472.427 6.614 30 1 JKEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccc(F)c(F)c2)n1 587554666 MPUYMCUOUCANNK-ATIYNZHBSA-N 473.435 5.150 30 1 JKEF CCCCCCCCCCc1c(-c2ccc3cc(N(C)C)ccc3c2)[nH]c2ccc([C@H](C)CC)cc12 587643003 QNVCFSCPDZINGE-RUZDIDTESA-N 482.756 10.251 30 1 JKEF CCOc1ccc(C=Nc2ccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)cc1 587742579 SEZLWKGUTOPRLC-WGDIFIGCSA-N 481.409 6.535 30 1 JKEF CCCCCCCCC1(CCCCCCCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587815115 YOIXLAQYNXQXDH-OAQYLSRUSA-N 468.539 8.819 30 1 JKEF CCOC(=O)Cc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2c1 587964830 IUGPBYOJNZVSCY-HDQGAUMXSA-N 478.677 6.605 30 1 JKEF CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)Oc2ccccc2)[C@H]1C#Cc1ccccc1 653697725 ZAJVFTUISXBGJC-VWLOTQADSA-N 463.533 5.112 30 1 JKEF COc1cc2c(cc1OC)[C@@]1(C=CC(=Nc3ccc(N(C)C)cc3)c3ccccc31)N(C)[C@@H](C)C2 962641294 ZTSVYMDITHTUPA-WRGVRERRSA-N 467.613 5.580 30 1 JKEF N#C[C@@]1(Br)C(=NBr)Oc2ccc3ccccc3c2[C@H]1c1ccccc1 1857609740 WBHQCQNZVDPMHP-QUCCMNQESA-N 456.137 5.730 30 1 JKEF C(=N/OCc1ccc(Oc2ccccc2)cc1)\c1c(-c2ccc3ccccc3c2)nc2occn12 1857616357 DLFKZTMLENBWIB-NDZAJKAJSA-N 459.505 7.091 30 1 JKEF COc1cc([C@H](CC=C(C)C)SC(=O)c2ccccc2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857635010 MITHTAOIJSEFAU-SWLWPZFGSA-N 466.559 5.601 30 1 JKEF Cc1nn(C)c(Oc2ccc(Cl)cc2)c1/C=N\OCc1c(Cl)c(-c2ccc(F)cc2)nn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n1c(O)c(C(=O)C=CC[C@@H](Nc2cccc3ccccc23)c2ccccc2)c(=O)c2ccccc21 2356831164 JMTLOCGSXJXSQQ-RUZDIDTESA-N 474.560 6.380 30 1 JKEF CCOC(=O)C1=C(C)NC(C2CCCC2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 26940200 GLFDKORLOKZWPL-RUZDIDTESA-N 469.581 5.282 30 1 JKEF CCc1cccc(C[C@](C)(Oc2ccc(C(C)C)cc2)/C(O)=N/S(=O)(=O)C(F)(F)F)c1 27526699 DEAUFVYVOWJPGJ-NRFANRHFSA-N 457.514 5.559 30 1 JKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OCCN(C)C)oc1=O 28456311 CXOWVFJZMPKLEU-XKUYRLBESA-N 488.625 5.296 30 1 JKEF COc1ccc(C(=O)/C=C/c2cc(-c3cc(C)cc(C)c3)ccc2OCCN(C)C)cc1CN(C)C 28476637 FSWJDOJTIGLWFF-DHZHZOJOSA-N 486.656 5.877 30 1 JKEF COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C#N)s3)c2cc1OC 40577097 ZBDAQPLOODCBHP-CYBMUJFWSA-N 473.476 6.135 30 1 JKEF CCCCCCCCOC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C 42877796 GCSQNZGHFVKCME-UHFFFAOYSA-N 473.642 7.489 30 1 JKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@@H](COC)OC)cc1 43705748 OEZXIZJTMORWBW-HHHXNRCGSA-N 463.703 7.398 30 1 JKEF CCCCCCCCCCCCCCOC(=O)O[C@@H](CC(=O)O)C[N+]12CCC(CC1)CC2 44246981 UMOQFLBTKFGIJM-IDZWTHILSA-O 454.672 6.315 30 1 JKEF C=CCOC(=O)N1CC[C@H](CNCc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)C1 45211154 XIWNMJBMNLHULS-OAQYLSRUSA-N 484.575 5.770 30 1 JKEF N#CCc1c(C(=O)N2Cc3ccc(F)cc3C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45353904 DURFBHYFPDMOCA-UHFFFAOYSA-N 491.353 6.207 30 1 JKEF CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC 85831815 GYZYKNLXWKGQGE-UHFFFAOYSA-N 452.808 10.712 30 1 JKEF C=C(C)[C@@H]1CC=C(C)[C@@H](CC[C@@H]2C(=C)CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)O)[C@@]1(C)CCC(=O)O 85995608 SYTWWAZKYVYTTQ-POYTYQBTSA-N 470.694 7.826 30 1 JKEF in-man C=C1CC[C@@H]2[C@@H](C1)c1c(Oc3ccc(-c4ccccc4)cc3)cc(CCCCC)cc1OC2(C)C 87722521 LZEFJZFEDFRMHL-FQLXRVMXSA-N 466.665 9.490 30 1 JKEF C=C1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 95620017 JLWXUZXYUMVXPU-LPWGTFQJSA-N 458.727 5.968 30 1 JKEF endogenous,in-man C=CCc1cc(Cl)cc(CNCCCNC(=O)Nc2ccsc2)c1OCc1ccccc1 98208148 PTVMLFAESGWFGV-UHFFFAOYSA-N 470.038 6.010 30 1 JKEF in-vitro CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 101930847 SJNOUTASZZNVSW-VJGYMMSWSA-N 451.494 5.218 30 1 JKEF Cc1ccc(C(=O)/C=C/c2ccc(C(=O)N(C)CCCNc3ccnc4cc(Cl)ccc34)cc2)o1 103233321 VMPGCGNLOUPKMQ-KPKJPENVSA-N 487.987 6.260 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F 103917859 SIJSSNFYJZLLAE-QWODIWHTSA-N 467.553 6.446 30 1 JKEF CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1cnc(Sc2nc3ccccc3[nH]2)s1 118042162 UQHJVWSJYLZFGI-SFHVURJKSA-N 491.598 5.240 30 1 JKEF Cc1cc(C)c(-c2nc3c(s2)COCC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150183425 WCAHZOCWDQEZQP-UHFFFAOYSA-N 457.599 5.391 30 1 JKEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@@H]([C@H](OC(=O)CCC)/C(C)=C/CC[C@@]3(C)OC(=O)CCC)[C@@H]12 238783702 FHDPDUADUMYWBP-JYOTVYQFSA-N 460.655 6.162 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\[N+](=O)[O-])[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 254224498 QEWKPCMBVRADON-NSQNTVACSA-N 486.697 7.202 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)[C@@H](O)C[C@@]3(C)CC[C@]21C 257433836 HFTWTHSIMCSLFQ-UHUNVPFHSA-N 486.693 5.383 30 1 JKEF endogenous,in-man N#Cc1nc(Cl)cc2nc(-c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)cc3)CC4)[nH]c12 587077633 VMNNZNSDMKZZNU-PTNGSMBKSA-N 468.347 6.838 30 1 JKEF Fc1cc2nc(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)[nH]c2cc1F 587110109 NMFMNVZYTVYTAX-UHFFFAOYSA-N 458.308 7.338 30 1 JKEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)c3nc4cccc5c4c(c3C[C@H]12)-c1ccccc1C5=O 587206483 DVLGHDVHVSRFOP-LPAIMRNZSA-N 487.599 6.171 30 1 JKEF COc1ccc(NN=C(C(C)=O)c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1 587363631 VJIBYTULOVZEJR-UHFFFAOYSA-N 465.509 6.070 30 1 JKEF N#CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccccc2Br)n1 587506347 XGOPXYKWKBBWGQ-HSZRJFAPSA-N 476.374 5.812 30 1 JKEF O=C(c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)Cl 587625619 HUJUEOJNPQVLQG-UHFFFAOYSA-N 459.695 7.026 30 1 JKEF CC(=O)C1=C(CNc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)N(C)C(=O)N[C@H]1c1ccccc1 653738145 PBPCMLIQEXLOCB-HWGVJAQFSA-N 499.998 5.887 30 1 JKEF COc1cc2c(cc1OC)[C@@]1(C(c3c(C)[nH]c4ccccc34)=CC(=O)c3ccccc31)N(C)[C@H](C)C2 962634593 UNBGMCPIJVXBDJ-OKXSDPAFSA-N 478.592 5.893 30 1 JKEF Cc1ccncc1[C@]1(c2ccc(C#N)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962635344 NCZPPODDFSUGBA-MVSFAKPFSA-N 456.593 5.301 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1-c1nnc(C)o1 1772601680 QUCHLKNWWAXJJS-JOCHJYFZSA-N 495.461 5.412 30 1 JKEF N#Cc1ccc(N2CC[C@@H](CN3CCC([C@]4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1 1857566221 PVXVJMFKKBQPAS-FKAPRUDGSA-N 468.689 5.328 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1CCCN1[S@](=O)c1ccc(C)cc1 1857643875 ZDIPTFKWDKIXPY-RNMMFZTISA-N 489.810 8.536 30 1 JKEF CC(=O)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@H](O)C[C@@]12C 2356383521 PEOLFRGMBDOWAZ-KMHOQSQVSA-N 458.683 5.498 30 1 JKEF CC1=C[C@H](C)CC[C@H]2O[C@@H](C3=C(O)C(=O)C=C4O[C@@](O)(C=C43)[C@H](C)C[C@H](C)C1)[C@H](C)[C@@H](C)[C@@H]2C 2356438576 KWKITCKAXYJDML-AOMAXJTISA-N 470.650 6.015 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@H](C)C2=CC=C3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]2CC[C@@H]1C)C(=O)O 2356448720 MTZRULNSQUCMOK-KSNFHEGYSA-N 452.679 7.550 30 1 JKEF C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 2356535169 ZYEKRDSCPDPVSG-ANVBBVGYSA-N 468.678 7.580 30 1 JKEF CC1(C)C=CC2=C(O1)c1ccccc1C(=O)C2=C1C(=O)c2ccccc2[C@@H]2OC(C)(C)C=C[C@H]12 2356544801 DNOMGXGLPNEWEP-ZBLYBZFDSA-N 450.534 6.174 30 1 JKEF CCCCCCCCCCCCC[C@H]1CC(=O)NCCCNCCCCN(C)CCCN1 2356575624 USXIJFWPRNQXSK-SANMLTNESA-N 452.772 5.247 30 1 JKEF CC1(C)C[C@@H]([C@@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)C2=C(O1)C(=O)c1ccccc1C2=O 2356624844 QQVFHKDIDLAATL-PMACEKPBSA-N 482.532 5.283 30 1 JKEF CCCCCCC=CC[C@@H](CCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1)CCC(C)C 2356773072 PQVJBPGQGOKSBS-XZWHSSHBSA-N 482.793 10.119 30 1 JKEF COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C(F)(F)F)cc(Cl)c1F 43120765 ZUCHRIDZFBNVOO-GOSISDBHSA-N 489.893 5.292 30 1 JKEF CCCCCCCCCCCCCC[C@H]1CO[C@H](CO[P@@](=O)(O)OCC[n+]2ccccc2)C1 43888425 VMRQFBVUBFCALB-FTJBHMTQSA-O 484.638 6.604 30 1 JKEF CCCCCCCCCOCCCCCCC/C=C1\C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O 49757516 CYYWCMKXPXJMRW-RCINHUAHSA-N 482.702 6.288 30 1 JKEF Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCOCC1 66079568 QVKVCKWOXKTLCP-UHFFFAOYSA-N 494.998 5.364 30 1 JKEF COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4C(F)(F)F)nn3)c2)ccc1O 71331775 MOSQDMRTYHUJMJ-PKNBQFBNSA-N 465.431 5.563 30 1 JKEF CC(C)CN(c1ccc([C@](O)(C#CC(C)(C)C)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84688112 QZQJBNAIIAODJP-HSZRJFAPSA-N 467.553 5.337 30 1 JKEF CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(SC(F)(F)F)cc3)c2C)C1=O 95588893 FYHMSSIAIJMMLL-WOJGMQOQSA-N 450.482 5.056 30 1 JKEF CCCC/C=N/c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 98082640 ZFXKIXIAPDBPEH-ZCTHSVRISA-N 491.643 7.167 30 1 JKEF CC(=O)C1=C(O)[C@](C)(CC=C(C)C)C(O)=C(Cc2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)C=C3)C1=O 100088720 QDEXSBYEIYRPIT-MUUNZHRXSA-N 496.556 5.186 30 1 JKEF in-vitro COc1cccc(CC2=C(O)C[C@](CCc3ccc(C(C)(C)C#N)c(F)c3)(C3CCCC3)OC2=O)c1 101270171 DPMLQWUFLCUGBZ-SSEXGKCCSA-N 491.603 6.499 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 101931291 DUECNWQZXRQTHW-DNCPIPHCSA-N 461.558 5.777 30 1 JKEF C=CCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12 103245341 JRAPXDQWQMIZON-GOTSBHOMSA-N 450.966 5.077 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@](C)(C(=O)O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118915247 RLRGKMMFFVWPHT-PIKJSHSCSA-N 470.738 7.480 30 1 JKEF in-vitro C=C(C)[C@H](O)Cc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C=C2 238775630 OPAAMRUSGOVYEU-VPUSJEBWSA-N 474.597 6.271 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@]4(O)[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC(=O)[C@]43C)[C@@H]12 255273259 VMJFDUVUDYSBOF-SPBQLLKGSA-N 456.711 6.319 30 1 JKEF N#Cc1cc(Br)c2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2c1 587025184 FKBULSZDTDUHEQ-LZQZEXGQSA-N 469.408 5.333 30 1 JKEF N#Cc1ccc([C@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587339385 VQBBZOKGQYZYGI-XTEPFMGCSA-N 453.444 5.845 30 1 JKEF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1ccccc1C#N 587573829 UHQLOUIYLGJTIY-UHSQPCAPSA-N 479.488 5.554 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(C(F)(F)C(F)(F)F)N1 587709984 PQHNZXQZJVTMBB-SREIQFSDSA-N 472.145 5.037 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(C#Cc4ccccc4)ccc32)N1 587780294 ZWHQVJMIXZFFRO-WGDIFIGCSA-N 461.378 5.497 30 1 JKEF C#CCOc1c(CC=C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587799614 SULFKMQFEYLFTO-CMJOXMDJSA-N 458.371 5.351 30 1 JKEF CCCCCCC[C@@]1(c2ccc(-c3ccccc3)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815133 YTUKNRBDGLZSDM-LGGPFLRQSA-N 494.492 8.394 30 1 JKEF O=C1C(C(=O)C(c2ccccc2)c2ccccc2)=C(n2nc3cc2Oc2ccc(F)cc2-3)c2ccccc21 587875900 VBNZBUVDVVUMJV-UHFFFAOYSA-N 498.513 6.652 30 1 JKEF N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)cc(C2CCCCC2)c1O 587935548 NJDVQGGSPLTEQK-UHFFFAOYSA-N 474.580 5.986 30 1 JKEF N#CC[C@@]1(c2c([N+](=O)[O-])cccc2C(F)(F)F)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645827 YMBSRDQFKYOWIA-LVXARBLLSA-N 492.501 5.518 30 1 JKEF CCCCCCCOc1ccc([C@]2(c3ncco3)NCCc3cccc(-c4ccccc4)c32)cc1 962659242 FGZMZSXSJJICLR-HKBQPEDESA-N 466.625 7.128 30 1 JKEF C=CCCCn1cc([C@@]2(C3C(C)(C)C3(C)C)N[C@H](CC)Cc3c2[nH]c2ccccc32)c2ccccc21 962946617 IDBVNLJSGKJVIE-DHYKOVJISA-N 479.712 7.939 30 1 JKEF COc1ccccc1[C@]1(c2cc(C)cc(C)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189064 LHTQOUNCJZSVNM-BHYZAODMSA-N 458.605 6.727 30 1 JKEF N#CC1(c2ccc(F)cc2)CCC2(CC1)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963833463 WBYMELHULYIROE-UHFFFAOYSA-N 465.572 6.263 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 1772491040 SLFMBUBDOYEWDU-JJPKNHPZSA-N 452.767 9.013 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](OC(C)=O)C[C@H]5O)[C@@H]12 1857551592 AZUBGNNPHSURAW-QBMYBXBWSA-N 484.765 7.566 30 1 JKEF CC(C)=CC=CC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356397294 MDQDLERKDZJSCM-PKSIVMGQSA-N 452.679 6.493 30 1 JKEF COC(=O)C[C@]12C(=O)C=C(CC=C(C)CCC=C(C)C)C(=O)[C@H]1CC=C(C)[C@@H]2CC=C(C)C 2356448653 KQRHISQZMXFNKQ-BOCWGRARSA-N 452.635 6.636 30 1 JKEF C=CCCCC[C@H](C)[C@H](CCCCCCCC[C@H](C)C=CC=C(C)C(=O)N[C@H](C)CO)OC(=N)O 2356476922 MQZZDNJDULBWLQ-ATJLQDCWSA-N 492.745 7.003 30 1 JKEF C[C@@H]1[C@@H]2C3=C(O)C(=O)[C@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]54C)[C@]3(C)[C@H](O)C[C@@]2(C)CC[C@]1(C)O 2356483651 ROHXTYWCTZZLBJ-OVIXMKSISA-N 486.693 5.383 30 1 JKEF C[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(C)C[C@H]2O[C@@]21C 2356645662 ZHBSMFWWAZGXHE-ATIQMKHZSA-N 458.727 6.207 30 1 JKEF CC(C=C[C@@H]1C(C)=CC[C@H](C)C1(C)C)=CCC[C@@]12CO[C@@]([C@H](C)C=O)(CC[C@]1(C)O)[C@@H]2CCCO 2356773226 UENBQPOCUNCOEH-IGMOBBOMSA-N 486.737 6.422 30 1 JKEF COC(=O)[C@H](C)[C@@H](C)C[C@H]1O[C@]2(OC)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H]1C 2356798694 STVGBEWVMONSSB-GGJSDUDKSA-N 484.677 5.733 30 1 JKEF CC(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C)C=C[C@@H](C)C(C)C)CC[C@H]2[C@@H]2C[C@@H]3O[C@@]34CC=CC(=O)[C@]4(C)[C@@H]12 2356802430 SFNZTNFBQVWEFN-KMFBMIHGSA-N 468.678 6.148 30 1 JKEF C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1C2CC3CC(C2)CC1C3)C(=O)O 13557778 UDLGWRNZMFEOSH-SCWDPTOXSA-N 484.596 6.404 30 1 JKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1ccccc1)CC1=C(Oc2ccccc2)C(=O)CC[C@@]13C 13743781 CPKALGQGRVBNFS-CASIDSAGSA-N 486.677 7.265 30 1 JKEF CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCN=[N+]=[N-])C/C(=C\CCCC(=O)O)C[C@H]12 13887074 IEVNGKIXSBJJPQ-WGHLKPBWSA-N 467.610 5.005 30 1 JKEF C=C(C)[C@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@@H](c1cc(OC)c(O)cc1O)CC2=O 14646440 BDVHKISNFFHJEW-VOIUYBSRSA-N 468.546 5.618 30 1 JKEF biogenic Cc1ccccc1-c1cc([C@H](OCc2cccc(Br)c2)c2cncn2C)ccc1C#N 28358468 IBNOHTQTLVDELI-SANMLTNESA-N 472.386 6.336 30 1 JKEF CC(C)[C@@H]1N=C/C(=N/Oc2ccccc2)N1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28967301 UFQALWQRZLWULO-LMITWDTESA-N 459.390 5.264 30 1 JKEF N#CC(CCSC(=S)N1CCN(c2ccccc2F)CC1)(c1ccccc1)c1ccccc1 40566923 SWAONQITMWGGIM-UHFFFAOYSA-N 475.658 5.866 30 1 JKEF CC1=NN(/C(C)=N\OC(=O)c2ccccc2F)[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)C1 40880149 ZLORORMZGWAXPF-TZMKENEKSA-N 463.484 5.857 30 1 JKEF CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(O)n3)cc2)CC1 43640852 SQRCRMYSWTYSAM-UHFFFAOYSA-N 470.658 5.901 30 1 JKEF CC(C)CCN(Cc1cncn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1C#N 45227597 QTEFBGKLLQBYEJ-UHFFFAOYSA-N 454.496 5.510 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cccc(NC(C)=O)c2)N1 49762247 IPTVEAJTCPWQKV-XTEPFMGCSA-N 489.770 6.946 30 1 JKEF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccc(C#N)cc3)ccc21 58582750 YNRPMBSGOCKZJH-UHFFFAOYSA-N 493.651 6.429 30 1 JKEF C[N+]1(CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CCCC1 64277737 BOLCLYGRTLXBTG-SNUWEPMUSA-O 496.050 5.935 30 1 JKEF CCCCCCCCCCCCCCCCn1cc[n+](C(c2ccccc2)c2ccccc2)c1 72105177 SGSJOUIFSTUIEH-UHFFFAOYSA-N 459.742 8.895 30 1 JKEF CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2I)C1=O 102940660 UCRKJLWYPUZFNN-CYBMUJFWSA-N 465.331 5.324 30 1 JKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(OC)c(Br)c1 103993555 PKUPDXLLSOZNBN-FQEVSTJZSA-N 460.368 5.631 30 1 JKEF C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C)C(C)C 238756039 JXMQXZBVYYFMBT-HOXVKQKCSA-N 472.710 6.069 30 1 JKEF C=C(C)CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 255278184 WVYMSSFKRZEQRN-DLRFIJRSSA-N 458.727 6.709 30 1 JKEF CCCCCCCCOc1cc2nc(CCCCCCN=[N+]=[N-])[nH]c2cc1Br 587260536 SSUFKGBBFNVSKC-UHFFFAOYSA-N 450.425 7.478 30 1 JKEF C[C@@]1(c2ccc(Oc3cccc(Cl)c3C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546504 RFVCJDXFNJPCSO-LSYYVWMOSA-N 483.907 6.587 30 1 JKEF CCCCCCCCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817800 DRNNNWIGLSCBTE-DHLKQENFSA-N 482.566 9.425 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)/C(=C/c1ccccc1)C(=O)c1ccc(C(=O)O)cc12 587825981 JAAWMZBXQIZHIO-QPXPCFRVSA-N 492.344 5.344 30 1 JKEF CC(C)N(C(=O)OC(C)(C)C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883405 JURODRQQGYUTCV-UHFFFAOYSA-N 475.416 5.854 30 1 JKEF COc1ccc(/C=C/C(=O)c2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc1OC 653833239 PDKMJUAYGJBRSL-VZUCSPMQSA-N 471.513 5.304 30 1 JKEF COc1cccc(N/C=C2\C(=O)c3ccccc3[C@@]23c2ccsc2CCN3Cc2cccn2C)c1 962396124 FFVIPDXEZDIOEF-KEBLUXQBSA-N 481.621 5.589 30 1 JKEF C/C(Nc1cc(Cl)cc(Cl)c1)=C1/C(=O)c2ccccc2[C@]12NCCc1c2c(C(C)C)nn1C 962920051 QKBQSUHMIGPLBS-MEVAHUFZSA-N 481.427 5.822 30 1 JKEF Cc1ccc(CC[C@@]2(c3ccc(F)c(F)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963189082 LHXGJWKCGSVSPF-ROJLCIKYSA-N 478.586 7.273 30 1 JKEF 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XZHVKNCTBOUTIM-UHFFFAOYSA-N 454.486 5.183 30 1 JKEF CC[N+](C)(CC)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C[N+](C)(CC)CC)cc1 5809201 OEZAPMIMKWUVIV-FLFKKZLDSA-N 470.742 5.876 30 1 JKEF C=C(C)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC/C(=C\CC/C(=C/CO)CO)CO 13412238 MLOMTKKLJWOLKF-MSNOCMTNSA-N 458.727 7.378 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C 34801734 VOHTXZWPKONFAR-ISKFKSNPSA-N 483.738 5.646 30 1 JKEF CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1 36310616 HISKNFWMNKKLHK-UHFFFAOYSA-N 479.573 5.677 30 1 JKEF CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2ccnc(SC)c2)c2ccccc2)n1 36331286 CKCVMKGUMGSKDE-RUZDIDTESA-N 494.709 6.230 30 1 JKEF N#CCc1c(C(=O)NCc2cccc(Cl)c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45374560 RXDZRIIRDNRYRZ-UHFFFAOYSA-N 495.797 6.496 30 1 JKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C 59586335 SFEUTIOWNUGQMZ-VZXOAVKISA-N 468.766 8.596 30 1 JKEF biogenic,in-vitro Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)[C@@H](Cc2cccs2)C2CCCCC2)c1 62224336 ODDFULIYVIANOF-XLPMDEKGSA-N 452.664 7.981 30 1 JKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]3(C)CC[C@@]12O 71282148 HPZBDDHCFKNLRL-ZHBWMGNPSA-N 458.727 6.421 30 1 JKEF C=C(C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 95909184 DIRFHCABAAHXSN-NWEAEWHTSA-N 484.765 7.877 30 1 JKEF C=C1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C 100782751 JLWXUZXYUMVXPU-SXLZDBLSSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)[C@H](C(C)(C)C)C[C@H](C(C)(C)C)C2=O)C(C)(C)CCC1 100975455 BNHAYQLMQBYNCK-MAIDFZGZSA-N 490.772 9.311 30 1 JKEF C[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@]1(C)O 230093841 LEDUTIHVUWXGHW-ISNDWWIYSA-N 470.650 5.202 30 1 JKEF endogenous,in-man CC(=O)O[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)[C@@H](O)C[C@]3(C)OC3(C)C)[C@@H]21 238730767 AJRGNJQJDOBFRE-YOURJPLGSA-N 484.677 5.407 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C(=O)O)[C@@H]12 255276191 WJPCOGDDODFKEN-MKJGIAMJSA-N 452.679 7.074 30 1 JKEF O=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Cl)cc2Cl)C(=O)c2ccccc21 299827743 RERZQDHECPIBKQ-UHFFFAOYSA-N 489.362 5.603 30 1 JKEF N#Cc1cc(Br)c2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2c1 586985769 ROBLGRXMLGMCJP-GOSISDBHSA-N 460.173 5.145 30 1 JKEF CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587104652 TUDSFWZQXDSOIP-HHHXNRCGSA-N 496.651 7.040 30 1 JKEF C#CCN(Cc1nc2ccc(C(C)(C)C)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193856 UGLYWJZXVSZYQG-UHFFFAOYSA-N 464.569 5.640 30 1 JKEF CCCCCCCCCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602123 WJIYTSYQSDSRAW-IZEXYCQBSA-N 480.689 8.984 30 1 JKEF CCCCCCCCOc1cc2nc(CC(=O)OCc3ccccc3)[nH]c2cc1Br 587782577 UWOZDLKUAMKHOA-UHFFFAOYSA-N 473.411 6.351 30 1 JKEF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(N=[N+]=[N-])ccc5[nH]4)c3)CC2)CC1 618009286 LWMUVPUQPRZHDF-UHFFFAOYSA-N 486.668 5.361 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 653804927 RPIJACBRJYJICN-BWXYOZBYSA-N 497.764 7.061 30 1 JKEF CSc1nsc(SC[C@]2(c3ccccc3)NCCc3c(Cl)cc(Cl)cc32)c1C#N 963127012 YRFSGNQWTAFRIG-OAQYLSRUSA-N 478.495 6.225 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccccc1Oc1cccc(Cl)c1 963188650 KOSJTBJWJPXQPY-PXJZQJOASA-N 450.969 7.345 30 1 JKEF N#CC1(c2ccc(F)cc2)CCC2(CC1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963190522 XZZXYILHAKGYGD-JSRJAPPDSA-N 466.862 5.328 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1-c1ccco1 1772585992 BRMLINDKZMYNCO-DEOSSOPVSA-N 477.442 6.067 30 1 JKEF N#Cc1ccc(Cn2c3ccccc3c3cc(/C=C4\SC(=S)N(CC(=O)O)C4=O)ccc32)cc1 1857644017 PVCKEWPTNULPBW-FMCGGJTJSA-N 483.574 5.000 30 1 JKEF CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]2c2ccoc2)[C@]2(C)C(=O)C[C@H](C(C)C)[C@]3(C=C(O)C(=O)C3)[C@@H]12 2356464705 ATLSEBXXMDCAKF-SKEWJBBKSA-N 466.574 5.304 30 1 JKEF CC(C)=CCc1c(O)c(C(=O)C=Cc2ccccc2)c2c3c1O[C@@]1(C)CC[C@@H]([C@H]3C1)C(C)(C)O2 2356588017 FYCUILMSDSLIGD-DGIFUFQNSA-N 458.598 7.003 30 1 JKEF CC(C)=CCCC(C)=C[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O1)[C@H](O)[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C 2356794962 LPGFLVCPRIGPGR-GWBHBENDSA-N 470.694 6.024 30 1 JKEF COCCN1C(=O)c2ccccc2[C@H](/C(O)=N/Cc2ccc(F)cc2)[C@H]1c1c[nH]c2ccccc12 9602336 VTJZPDZTQRJMCK-IZZNHLLZSA-N 471.532 5.391 30 1 JKEF O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C/C(O)=N/c1ccccc1C(F)(F)F 20212120 YHWGTNZFBGOUGQ-UHFFFAOYSA-N 471.866 5.831 30 1 JKEF C#CC[C@]1(O)CC[C@@H]2[C@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27201977 SLKPMJSRKOADLU-TVOMAKTOSA-N 453.630 5.594 30 1 JKEF C#CCN(C)CC(=C)[C@@H]1CCC(C)=C[C@@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O 27876137 RCPKOGSRHPDUIV-UIOOFZCWSA-N 465.634 5.831 30 1 JKEF O=c1c2c3c(sc2nc(Cc2ccccc2)n1C/C(O)=N/c1cccc(C(F)(F)F)c1)CCCC3 34138356 OYLWTZDBUGRNEU-UHFFFAOYSA-N 497.542 6.235 30 1 JKEF CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2ccccc2OC)c2ccccc2)n1 36331313 AXLMSGBVSCAKBT-SANMLTNESA-N 477.653 6.122 30 1 JKEF CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](C)NC=O 42876556 XDDBYWHHMMLVGR-ZJZGAYNASA-N 453.664 5.856 30 1 JKEF CCCCCCCc1ccc(C/C=C\[C@@H](Sc2cccc(C(=O)O)c2)[C@@H](O)CCCC(=O)O)cc1 44202082 DTWXRHHCAUUPRP-QALZWDQASA-N 498.685 6.773 30 1 JKEF CC(C)Cc1ccc([C@H](C)c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1 49053780 JNLFMCCXFMSNAF-VJKRCDFGSA-N 498.096 5.590 30 1 JKEF Cc1cc(SC2=C(O)O[C@@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N 61959297 WNDDPKPZKRDDOP-HHHXNRCGSA-N 453.648 6.711 30 1 JKEF Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)CN4CCN(c5cccc(Cl)c5)CC4)cc3)oc12 66105080 WGSWUENERFQGQG-UHFFFAOYSA-N 485.975 5.089 30 1 JKEF CCC/C(=N\OCc1ccc(-c2ccccc2)cc1)[C@H]1C(=O)C[C@](C)(C2OCC(C)(C)CO2)OC1=O 102810291 RLJIMNMFOFOLMP-RSNPVJPKSA-N 493.600 5.316 30 1 JKEF O=C(/C=C/c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O 103237462 AUFQMNJPZCCLBV-PMUOVFECSA-N 486.483 6.017 30 1 JKEF Cc1nc2nc(NCc3cccs3)nn2c(O)c1CC/C(O)=N/c1ccc2ccccc2c1 103703101 OUESVWKUJYHLPD-UHFFFAOYSA-N 458.547 5.186 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F 104084784 FTBMOYYGLUNLKX-NKAQCKEQSA-N 471.619 6.385 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@@H](C)CCC[C@@H](C)CC 136832021 GNOBVYVZKFZFJR-DHWXLLNHSA-N 478.934 13.077 30 1 JKEF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc3)C(=O)[C@H]12 198042414 AQMUICJXCCWPKG-FCKAWGEPSA-N 455.599 5.171 30 1 JKEF C=C(C)[C@](C)(CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@@]35CC[C@]12C 255218169 HPJYNPREISZLFB-KZMBYVNYSA-N 482.837 9.849 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@@H](O)C[C@@]34C)[C@@H]12 257711387 YTLCVRQYWKFDSE-MAWIIKRXSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CC(C)Cn1c(SCc2nc3cc(C#N)cc(Cl)c3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965610 TXJJUXNAEGTLSN-UHFFFAOYSA-N 491.835 6.602 30 1 JKEF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587120875 YGRUKCWEZFIXCH-UHFFFAOYSA-N 467.089 5.772 30 1 JKEF N#CC[C@@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324267 PZXVSUSOXXJLLL-GGAORHGYSA-N 452.279 5.462 30 1 JKEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352726 NOSPHNRNUDLSIX-XKXKCCOUSA-N 498.594 6.835 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C(Cl)=N/Nc2ccc(Br)cc2)N1 587682388 SPJBVJWTEYGVHT-QOSXOZPTSA-N 489.614 5.765 30 1 JKEF N#CCCC[C@]1(c2ccccc2Br)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959683 PETDWYKSYBTSDF-QHCPKHFHSA-N 493.367 6.057 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc2cc(Br)ccc2c1 963190325 FTGFZKHGRCJFMM-KAYWLYCHSA-N 453.383 6.815 30 1 JKEF Cn1c([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)nc2cc(C(F)(F)F)ccc21 963192452 JIKPSRGMIAYHFZ-RSXGOPAZSA-N 460.503 5.979 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(Br)c(C(F)(F)F)c1 963203063 KCQCXYOABQOUIH-PKTZIBPZSA-N 471.320 6.680 30 1 JKEF O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCCCSC(=S)N2CCCCC2)cc1 1857592823 QWENHADYUHFDMO-VGOFMYFVSA-N 460.064 6.509 30 1 JKEF FC(F)(F)[C@]1(C#CC2CC2)NC(=Nc2cccc(Br)c2)Nc2ccc(Cl)cc21 1857615526 WOCUHTSEXRDWPD-LJQANCHMSA-N 468.704 5.976 30 1 JKEF CCCCCCCC[C@H](C)CCCCCCCC=CCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O 2356341953 BACNCVMSOBUKPQ-CRNKYVSFSA-N 451.780 8.088 30 1 JKEF C=CC(C)(C)C=Cc1ccc(O[C@@H]([C@H](O)c2ccc(O)c(OC)c2)C(C)(C)C=C)c(OC)c1 2356420514 DONLEUABKIOSJU-FTJBHMTQSA-N 452.591 6.328 30 1 JKEF C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)CCC[C@@H](O)CCC(=O)[C@]23C(=O)C[C@@H](Cc2ccccc2)[C@H]3[C@H]1C 2356444765 IBRUEOFXLCCWAB-PBGSTRFUSA-N 464.646 5.080 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(C)C 2356464316 FKQMFMWKIVNCAI-VMBJMTEKSA-N 468.722 7.083 30 1 JKEF CCCCCCC[C@H](CC=CCCC(=O)N(C)CC(=CCl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c1c(O)cc(OCC)c2c1O[C@H](c1ccc(O)cc1OCC)CC2=O 2356767519 CVGRFFGIVPHZCP-BCHFMIIMSA-N 480.601 6.693 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCC=CCCCCCCCCCCC=CC#CC(=O)O 2356823980 GQTINRSAAWYFKQ-PMERELPUSA-N 468.722 8.149 30 1 JKEF O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12 13470152 KVCAEQYWDREIQG-XQNSMLJCSA-N 465.509 5.096 30 1 JKEF Cc1nnc2n1-c1sc(C#Cc3cccc4ccccc34)cc1C(c1ccccc1Cl)=NC2 13821412 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O=C1C=C2C[C@]3(O)COc4cc(OCc5ccccc5)ccc4C3=C2C=C1OCc1ccccc1 45358407 PMEJEBIIYQEJJD-PMERELPUSA-N 464.517 5.156 30 1 JKEF N#Cc1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1 48999341 YPGBGYIRJKQKPA-UHFFFAOYSA-N 454.766 5.763 30 1 JKEF C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 73240039 PVFYPUURNFDINN-ACLGHVBBSA-N 458.727 6.277 30 1 JKEF CO[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C[C@]45CC[C@H]6C(C)(C)[C@H](O)CC[C@]6(C)[C@@]4(CC[C@@H]32)O5)C1(C)C 95911333 KXYFBHNGKKOKLF-MDNUUOAOSA-N 472.754 7.149 30 1 JKEF biogenic,in-vitro C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)cc4)c(=O)c3c2O)OC1(C)C 96286109 RREXXCHIBJFPKH-UHFFFAOYSA-N 472.581 7.147 30 1 JKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 104071210 OAAAJDIOZBYYIV-GPSDDGMOSA-N 471.594 5.890 30 1 JKEF CN1O[C@@]2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CC21CCc2ccccc2CC1 141019922 BSLOJIAKFHBYMO-NDEPHWFRSA-N 468.988 5.345 30 1 JKEF 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)/C(=C/c1ccccc1)C(=O)c1cc(C(=O)O)ccc12 587825220 GMLHZUCLUJFCTR-BSUJDJOYSA-N 492.344 5.344 30 1 JKEF CC(C)=CCCC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2c(O)ccc(O)c2C1=O 587835099 UWKUGLCFBPLTPW-SXBQZSJRSA-N 486.381 5.646 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(NC(=O)C(C)(C)C)c2nc(N)oc12 587911379 GJPZYDOAWHDGBJ-UHFFFAOYSA-N 476.758 5.219 30 1 JKEF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2cc(C#N)c(C#N)cc2[nH]1 587960421 PDSMHWKQYMNZCR-WWMAXSSBSA-N 452.646 8.161 30 1 JKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)N(C)O)CC[C@H]1C 653778472 XRKTXJSNHVZOFY-QHQGJMPNSA-N 485.753 6.853 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O 961750135 OORGAGHDNFWKHE-UTDYEPCGSA-N 492.704 6.857 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CB2OC(C)(C)C(C)(C)O2)(c2ccc([N+](=O)[O-])cc2)N1 962963827 ZYSRLNGTKUVXGM-WXTAPIANSA-N 461.371 5.336 30 1 JKEF COc1ccc(OC)c(N/C=C2/C(=O)CC(C)(C)C[C@]23c2ccc(F)cc2C[C@@H]2CCCN23)c1 963113146 SAKLSHHRNTYBIK-LZIQBKSASA-N 464.581 5.444 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccsc1)c1c(Cl)cccc1Cl 963192005 PQPYLZZQGKWIKM-BDYUSTAISA-N 475.444 7.470 30 1 JKEF COc1cc2c(cc1OC)[C@@](CCc1ccccc1)(c1ccccc1C#N)NCC21CCOCC1 963194826 UMHNFWKRGCBACB-SSEXGKCCSA-N 468.597 5.103 30 1 JKEF CCOC(=O)CCC[C@@]1(c2cccc(F)c2F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963196738 QUGDDTDYWIRCNM-WNJJXGMVSA-N 474.551 6.065 30 1 JKEF Cc1ccc(CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C#N)cc2)cc1 1772625365 LFXVGZLIBYIDEH-UHFFFAOYSA-N 454.551 6.055 30 1 JKEF C=C1[C@H]2CC[C@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@@]1(C)C1CCCCC1)[C@]2(O)OC 2356442379 ADJSLLNKSPVMAQ-WPFAILKGSA-N 474.641 6.449 30 1 JKEF CC(=CC(=O)[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@@]1(O)CC3)C(C)(C)O 2356529603 MRQHSVZGPFMNOJ-TZUUHYEUSA-N 470.694 5.952 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@@H](C)C(=O)CC[C@H](C)CO 2356531122 ZIDPMOJLGOVEHH-KSBVHKSSSA-N 472.666 5.290 30 1 JKEF C=C[C@](C)(CCC=C(C)C)N1CC=C2C[C@@H](COC(C)=O)NC(=O)[C@@H](C(C)C)N(C)c3cccc1c32 2356609297 ULXFKLAVFJFHTL-PDVBFRJSSA-N 493.692 5.494 30 1 JKEF C=C[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@]1(C)CC2 2356659466 FEUFJDWOTRADBP-ZAFKOBQVSA-N 470.738 6.278 30 1 JKEF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@H](C)C=C[C@H](C)C(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC[C@]12O 2356664895 MMHYBGXFRDFFFV-PVBCYLLPSA-N 486.693 5.102 30 1 JKEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356707051 HMQZDUPWUUCPPF-BKBDRGLVSA-N 472.691 6.317 30 1 JKEF COc1cc(C)c(O)c(CC=C(C)CC(=O)C=C(C)CCC[C@H](C)[C@@H](O)C(=O)C=C(C)C)c1 2356732932 HTVAGPUQOOAAEN-RBTNQOKQSA-N 456.623 5.806 30 1 JKEF C=C(C)CC[C@@H](Cc1c(O)c(C(=O)c2cccc(O)c2)c2c(c1OC)C[C@H](C(C)(C)O)O2)C(=C)C 14768726 KHCZTQXZRBKGKK-FDDCHVKYSA-N 480.601 5.503 30 1 JKEF biogenic CN1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3)c(C#N)c(-c3ccsc3)c2C1 33786135 UWSQDZATMJMFGU-UHFFFAOYSA-N 455.008 5.054 30 1 JKEF CCCCCCCCCCC1(C(=O)Nc2c(C)c(Cl)c(C)c3c2OC(C)(C)C3)CCCC1 36349370 XHIPMDNGQJTSOZ-UHFFFAOYSA-N 462.118 8.700 30 1 JKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nc7cc8ccccc8cc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 36350297 XBJWCEGFPUPMIQ-HSEYACLJSA-N 489.663 6.357 30 1 JKEF C=CC(C)(C)c1cc2c(cc1O)O[C@H](c1cc(O)c3c(c1CC=C(C)C)C[C@H](O)C(C)(C)O3)CC2 40380182 PXCDCCIOLQVCFE-BDYUSTAISA-N 478.629 6.211 30 1 JKEF biogenic C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc(Cl)cc2)OC1=O 40810812 DAEOYNDSOYPSIT-BJYXGBJASA-N 454.994 5.462 30 1 JKEF CCCCCCCCN(CCCCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12 43307689 HKSMNPQTEDWZTO-UHFFFAOYSA-N 474.733 8.927 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@@H]1O 58528931 QOVWEUHJARWCDV-FUXJHTSJSA-N 474.726 5.703 30 1 JKEF CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)N/C1=N\Cc1cccc(Cl)c1 66167027 QDCTYDPPZILCGX-HXUWFJFHSA-N 465.903 5.328 30 1 JKEF CCN1CCC(=O)/C(=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)C1 71410724 JWMFCUROZUDFLT-SAPNQHFASA-N 459.899 5.890 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccccc1-c1ccccc1 95584655 DGJCJCIPRDSFMQ-UHFFFAOYSA-N 451.504 5.414 30 1 JKEF CC1(C)C(=O)CC[C@]2(C=O)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 238735796 DNIPYYIWZVQGCW-MNIOIXBZSA-N 468.678 6.621 30 1 JKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccc(Br)cc1)N[C@H]2c1ccc(Br)cc1 253733691 HGKQCIHPZXQRKN-BNDYDIFVSA-N 478.228 6.234 30 1 JKEF CC[C@H](C1=C(O)O[C@@H]2CCCCC[C@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 253791587 STAQXBCHGVFYGC-YTFSRNRJSA-N 480.586 5.170 30 1 JKEF C=C(C)[C@@H](C)CC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255200701 BPDZJMCTHRVRNC-HRAGAMGESA-N 458.771 7.776 30 1 JKEF C[C@H](CC[C@@H]1O[C@]1(C)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 257628119 XRLVMZVXPMYCSF-QHURAXRNSA-N 472.710 5.842 30 1 JKEF endogenous,in-man O=C1CCc2cc3nc(-c4cc(NN=Cc5ccccc5Br)ccc4Cl)[nH]c3cc2N1 586978967 MQDYAUILSIDIQR-UHFFFAOYSA-N 494.780 5.977 30 1 JKEF CCC[C@@H](c1nc2cccc(C#N)c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199960 UZSCTBZKMXYFPS-VWLOTQADSA-N 450.542 6.157 30 1 JKEF CCOc1ccc(C=Nc2ccc(-c3cc(-c4cccc(OC)c4)c4oc5ccccc5c4n3)cc2)cc1 587358779 BJRLBCMGLRWKIN-UHFFFAOYSA-N 498.582 8.473 30 1 JKEF CCCCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587403949 BCGKXVROIYMGDM-PIIWDFAUSA-N 469.622 5.710 30 1 JKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587528897 FZDNBFCALYCBNM-HEXXAVRCSA-N 456.626 6.577 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(Cl)C(=O)c1cccc([N+](=O)[O-])c12 587701423 BUNYRBHGTAOEGT-LILOVNGRSA-N 486.124 5.160 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(F)(F)F)cc2)(C(F)(F)F)N1 587709676 AJKFBEGXODFLCC-XXFAHNHDSA-N 456.199 5.947 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C/c2ccc(Br)cc2)cc1 587883257 CRACXOUJWVQDKO-BQYQJAHWSA-N 499.235 6.637 30 1 JKEF Cc1ccc(C)c(N/N=C(\c2ccc(C(=O)O)cc2)c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1 653661724 KVNVWZJCHFIGPA-PJJLUWSFSA-N 468.641 7.524 30 1 JKEF CC1=CC(=C2C=C(C)C3(C(C)=C2)c2ccc4c(c2CCN3C(=O)OC(C)(C)C)NCCC4)C=C(C)C1=O 961773153 DSKIUBUJJRXXBM-UHFFFAOYSA-N 498.667 6.711 30 1 JKEF C#CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)C[C@@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962731246 QQNJXDSQHZJJDS-COPGRJHTSA-N 499.573 5.421 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cccc(NC=C3C(=O)c4ccccc4C3=O)c2)N1 962939914 CEEZKBRIRCRJMO-HZAQMHFWSA-N 461.565 5.731 30 1 JKEF C[C@@]1(c2cc(C#N)c(S)nc2-c2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962068 VSRVIOONAZKZOW-RUZDIDTESA-N 495.570 5.843 30 1 JKEF CCCCCCC[C@]1(c2ccc(-c3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969374 DYWAFOSZQFFJBE-VAVYLYDRSA-N 498.013 7.488 30 1 JKEF C[N@@+]1(CC2CCCCC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772602741 WUIFOPZTWBFNEL-NDEPHWFRSA-O 462.039 5.430 30 1 JKEF C=C(C)[C@@H](O)[C@@H]1C[C@@H](C)[C@@]2(CC[C@@]3(C)C2=C[C@H](OC)[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)O1 1857550449 CVUFZTIWXNNXMH-MYXXBEFQSA-N 484.721 6.270 30 1 JKEF COc1ccccc1[C@H]1c2c(ccc3ccccc23)O/C(=N\Br)[C@@]1(Br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c1oc(=O)c(C)c(O)c1C 2356800133 PSHGHPGSWCMZIY-ODGPQVTHSA-N 468.678 7.882 30 1 JKEF C=C1[C@H]2CCC3=C([C@@H](O)O[C@@H](C[C@@H](C(=C)C)[C@H](C)CC[C@H](CC)C(C)C)C3=O)[C@@]2(C)CC[C@H]1O 2356832066 JTFXBPRJXJUNOO-AYLCRNSASA-N 472.710 6.377 30 1 JKEF Cn1cncc1CN(Cc1cccc(C#N)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13489061 IQZCODLAPFPVNS-UHFFFAOYSA-N 453.549 6.190 30 1 JKEF in-vitro C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]2C)C[C@@H](O)[C@H](C)[C@@H]1O 14191568 XHGINMPRHPSKTP-HQKAHQMISA-N 454.651 5.517 30 1 JKEF C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)C[C@H]1C 22444795 NISGUHIGOSUSTL-FSGGQHMVSA-N 483.656 5.729 30 1 JKEF COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)N(C)CCc2ccc(Cl)c(Cl)c2)c1 27729005 NZKUWWPTVYTFEI-HXUWFJFHSA-N 452.425 6.507 30 1 JKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1 28344808 QUAZWCZRNVNLQQ-UHFFFAOYSA-N 465.767 7.826 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 28863324 QGWDYPREORDRIT-ZUZOHOKMSA-N 468.678 6.621 30 1 JKEF CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5C[C@H]5O[C@]54C[C@]3(C)CC[C@@H]12 34575158 WJQPKWTTWYJTHP-PHCGSEMWSA-N 456.711 6.559 30 1 JKEF CC/C(=N\OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C)c1ccc(OCC(=O)O)c(C)c1 66099417 ICMQWDRNYHZLHQ-VUTHCHCSSA-N 492.519 6.240 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O 66251031 TWISSXUWVGIUBP-IRXLFGEOSA-N 470.650 5.368 30 1 JKEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 73240102 XNLLXGVEVABWAA-UKTHLTGXSA-N 489.380 5.913 30 1 JKEF N#Cc1cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CC[C@@H]5CC(=O)O)no2)ccc1OC(F)(F)F 84668447 ZFFWCKSPNMOLEL-LLVKDONJSA-N 468.391 5.160 30 1 JKEF Cc1c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cccc1-c1nc2cc(N3CCCC3)ncc2[nH]1 95582819 WTAKMNNJNRIVIG-UHFFFAOYSA-N 490.611 5.425 30 1 JKEF COc1ccc(C(=O)/C=C/c2cccc3ccn(Cc4cccc(F)c4)c23)c2c1C=CC(C)(C)O2 169311494 SLZRSLORYBKOLD-ZRDIBKRKSA-N 467.540 6.918 30 1 JKEF C[C@H](CC[C@@H]1O[C@]1(C)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C 257623742 XOBQAKLXNUVCPN-AXKXBONZSA-N 454.695 6.647 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCC[C@@H]1Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586991545 OAMARBQDUDWNNK-JOCHJYFZSA-N 469.669 8.883 30 1 JKEF C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529117 JHSAZWDPEYIAEJ-RRZRUTDQSA-N 458.642 6.801 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(SC(F)(F)F)cc2ncoc12 587892300 PEQKQFWOABWBSW-UHFFFAOYSA-N 459.276 5.457 30 1 JKEF COc1ccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)cc1OC 653833200 AMWRKDPDPNKJNX-LDADJPATSA-N 487.559 6.954 30 1 JKEF CC1(C)CC(Nc2ccccc2C#N)=C[C@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962641815 OWIIVEVXQVSYIH-IUDBTDONSA-N 474.652 6.316 30 1 JKEF C[C@]1(c2cc(Br)c(F)cc2F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963185364 FDTVLKNCSXAOFR-DNQXCXABSA-N 453.330 6.114 30 1 JKEF CCOc1ccc(-c2ccc(-c3ccc4ncnc(Nc5ccc(CC#N)cc5)c4c3)cc2)cc1 1772621231 YSFJYTKQOWAQFB-UHFFFAOYSA-N 456.549 7.172 30 1 JKEF CCN(Cc1ccc(/C=C2\COc3cc(OC)c(OC)cc3C2=O)cc1O)Cc1ccccc1OC 1772645247 JVCDOBFRHKQFQV-WSDLNYQXSA-N 489.568 5.099 30 1 JKEF Cc1cc(C#N)ccc1-c1ccc(Oc2nc(Nc3ccc(C#N)cc3)nc3ccsc23)c(F)c1 1857548912 VTCGAENYXZNMDJ-UHFFFAOYSA-N 477.524 7.085 30 1 JKEF C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCCCC1 1857608339 XJOGPQMFXGLNLG-YVHKJVDXSA-N 498.462 5.315 30 1 JKEF Cc1ccccc1NC(=O)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 1857767463 RHRBXUFMVPTBPK-OBGWFSINSA-N 471.512 5.919 30 1 JKEF 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468.675 7.111 30 1 JKEF O=C(NCCCC[C@@H]1C(=O)/C(=C(\O)C2CCC2)C(=O)N1Cc1ccccc1)Nc1cccc(Cl)c1 101641052 WFFWDQSMOLGSGW-VNRABVQOSA-N 496.007 5.224 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCC 138544142 LRFHJFYLGVEQSB-JGCGQSQUSA-N 450.880 12.585 30 1 JKEF C(#Cc1ccc(Cn2c[n+](Cc3ccc(C#Cc4ccccc4)cc3)c3ccccc32)cc1)c1ccccc1 169470551 DVLBNZYHRXSKPY-UHFFFAOYSA-N 499.637 6.825 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3)[C@H](C)C(=O)OC 255221927 JVQOVXPSHOWVQH-CLFFUBHDSA-N 468.678 6.485 30 1 JKEF CCO[C@H]1OCC[C@@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C 255254407 OKZOQPOTCCCWIA-JJQPMSDKSA-N 484.677 5.877 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299846730 JDTNPNUKUYIPFC-MFVKUGIYSA-N 498.748 6.747 30 1 JKEF COc1ccc2c(c1)/C(=N\OCc1ccc(F)cc1Cl)C(c1c[nH]c3ccc(OC)cc13)=N2 299862284 MYXVGKIPHJOVCP-QCWLDUFUSA-N 463.896 6.033 30 1 JKEF C[n+]1c(C#Cc2ccc(-c3ccc(O)cc3)cc2)cccc1C#Cc1ccc(-c2ccc(O)cc2)cc1 473087302 FALQKBODBYJSPD-UHFFFAOYSA-O 478.571 6.056 30 1 JKEF CCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCC)nc2ccccc21 473123938 VYDTXEJYPRILKY-XPWSMXQVSA-N 454.618 7.062 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cc(C)ccc3oc2=O)cc1 473147435 FBQVQKYVCMQYHH-UXKPLKHMSA-N 482.532 6.194 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3nn([C@H](C)CC)cc3Cl)nc2cc1Br 587080882 UXTAXSKVMQLVAS-OAHLLOKOSA-N 481.866 7.553 30 1 JKEF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587117829 JIUXFGWZKSKPGL-JTQLQIEISA-N 490.942 6.416 30 1 JKEF CCCc1c(O)ccc2c1O[C@H](c1cn(CCC#N)nc1-c1cccc(Br)c1)CC2=O 587457552 KAHPMLAFLKEKHQ-QFIPXVFZSA-N 480.362 5.591 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)C(F)(F)F)(c2ccc(F)cc2)N1 587710927 VKXPNJNAPKDZNO-YPMLDQLKSA-N 498.236 5.662 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2cccc(C(F)(F)F)c2)(C(F)(F)F)N1 587711614 LIDFQGVTJBFGQB-XTZNXHDOSA-N 498.236 6.172 30 1 JKEF 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ILLSVADHCMDWJF-UHFFFAOYSA-N 455.514 5.277 30 1 JKEF CCCCCCCCCCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(F)c(F)c1 1772627284 BOEISCCWLWVFDZ-SANMLTNESA-N 483.599 7.408 30 1 JKEF C#C[C@H](C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC 1772627769 IJDFUIOHDSBWMS-QHCPKHFHSA-N 481.677 6.421 30 1 JKEF COc1ccccc1[C@H]1c2ccc3ccccc3c2OC(=NBr)[C@@]1(Br)C#N 1857587715 AWMLSEBYYUXPOX-GHTZIAJQSA-N 486.163 5.738 30 1 JKEF CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCc3cc4ccccc4[nH]3)C2)cc1 1857637153 AANWEVBYQIJVJS-IAPPQJPRSA-N 457.618 5.053 30 1 JKEF CCCCc1oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2c1C(=O)c1ccc(OC)cc1 1857641937 BTDHBFNXWZTZGG-OGLMXYFKSA-N 456.498 6.674 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C(=O)C([C@@H]3CC[C@H]([C@H](C)C=C[C@H](C)C(C)C)[C@]3(C)CC=O)=C[C@H]3O[C@@]32C1 2356437799 IGQJOYAWRCPQQD-KWUUAPIJSA-N 484.677 5.861 30 1 JKEF C=C1CC[C@](C)([C@H](C)CC(=O)C[C@H](C)C(=O)OC)[C@]12CCC1=C2CC[C@@H]2C(C)(C)C(=O)CC[C@]12C 2356440765 PLPJTSHDSUGQQT-JTWWIUGISA-N 482.705 7.019 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@@]43C(=O)O)[C@H]12 2356527103 WJPCOGDDODFKEN-MDKNGVOSSA-N 452.679 7.074 30 1 JKEF CC1(C)O[C@H]1CC[C@@]1(C)C=C(C=CC=CC2=C[C@](C)(CC[C@@H]3OC3(C)C)[C@H](O)CC2)CC[C@H]1O 2356550407 FJTVRYAPINZQRK-QLVBEWTMSA-N 470.694 6.189 30 1 JKEF C[C@]12CC[C@H](COC(=O)c3ccccc3)[C@](C)(CCc3ccoc3)[C@@H]1CC(=O)C=C2C(=O)O 2356611392 VMVRDPXOFKPSSN-VNBBPEHGSA-N 450.531 5.092 30 1 JKEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356698786 NTOCRBMSRJCASZ-ZPNWUMKXSA-N 498.689 5.020 30 1 JKEF C=CC=C(C)CC[C@@H]1CC=CC=C(C)[C@H](O)CCCC=CC=CCC[C@H](O)[C@@H](C)C(=C)CC(=O)O1 2356700248 DRVNWPUJMCHCPA-ZXYZSCNASA-N 482.705 7.084 30 1 JKEF CC[C@H](CCc1ccc(O)c(OC)c1)N(Cc1ccccc1)/C(S)=N/CCc1ccccc1 13489537 SYPWYSAOSXQGQH-RUZDIDTESA-N 462.659 6.143 30 1 JKEF CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/C45CC6CC(CC(C6)C4)C5)CC3)cc12 13553516 OOMJLEPTKROOJB-QMLMGQGISA-N 488.745 6.148 30 1 JKEF O=C(O)/C=N/O[C@H](c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1)C1CCCCC1 13557892 CVTWTGDDDLTIFP-GPTKXHSTSA-N 468.553 6.675 30 1 JKEF C=C1CC[C@@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)C(=O)O)C(C)(C)[C@H]1CC/C(C)=C/C(=O)O 14594452 NMZFMIKOZHNSQU-YRIRXBSJSA-N 470.694 8.280 30 1 JKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)cc1 28137976 ZZUKFXGVUSGZCV-UHFFFAOYSA-N 483.757 7.966 30 1 JKEF CN(C)CCn1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1 40938365 HFVHWFLQYARJNQ-UHFFFAOYSA-N 499.381 5.061 30 1 JKEF CCCCCCCCCCCCC/C=C\[C@@H](O)[C@@H](CO)/N=C(\S)NCCc1ccccc1 43411300 BLOPCLLBTBXELN-OVFRFQGTSA-N 462.744 6.084 30 1 JKEF CCCCCCCCCCCCCCCCCCC[C@H]1Oc2c(C)c(C)c(O)c(C)c2S1 43938798 FYRWRJWSHHNAIX-SANMLTNESA-N 462.784 10.170 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(N(C)C)cc1 59786090 PYAFGMDQCGMELX-QIPZMFFSSA-N 480.605 5.082 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 69482175 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CCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC(F)(F)C2)[nH]1 150270217 KAEMAVYFLUPLHU-UHFFFAOYSA-N 489.570 5.747 30 1 JKEF C=CCc1cccc([C@@H]2[C@@H](C)CC[C@@H]3C(=O)N4[C@@H](CC[C@@H](C)[C@@H]4c4cccc(CC=C)c4)C(=O)N23)c1 169294886 AXIHYLKWDQGWOT-IBROYFQSSA-N 482.668 6.194 30 1 JKEF C=C(CCC(=O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255200161 BLERFKMESTYNLG-HWIQIKAXSA-N 458.727 6.709 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)[C@@H](C)[C@H]1CC3)C(C)C 255261910 QZHIABMWLYKDJA-PIQWIXLMSA-N 468.766 8.906 30 1 JKEF C=CCc1cccc([C@@H]2[C@H](C)CC[C@@H]3C(=O)N4[C@H](CC[C@H](C)[C@@H]4c4cccc(CC=C)c4)C(=O)N23)c1 299813190 AXIHYLKWDQGWOT-WOXBCHERSA-N 482.668 6.194 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(CC#N)cc12 587728603 ANHSHEUIQJTVDK-DLUDVSRJSA-N 461.334 5.025 30 1 JKEF COc1ccc(C=Nc2ccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)cc1 587743159 WAEXUAGKVHFSPO-CPJLOUKISA-N 467.382 6.145 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc2c(c1)CCC2)c1ccccc1C(=O)O 963196166 QNVZZFFVCQWEMH-CQTOTRCISA-N 484.599 6.288 30 1 JKEF Cc1ccc(Sc2c([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c3ccccc3n2C)cc1 963202938 IUWULWHTODFVQW-XLJNKUFUSA-N 499.683 7.850 30 1 JKEF Clc1ccc(CO/N=C/c2c(-c3ccc(-c4ccccc4)cc3)nc3sccn23)cc1Cl 1857571623 CYKGNEWIUJKXMA-RWPZCVJISA-N 478.404 7.587 30 1 JKEF CC(C)C[C@H](N[C@@H](c1ccc(-c2cncnc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 1857571739 UFCFJRDEOIURNU-SDHOMARFSA-N 495.549 5.002 30 1 JKEF CN(C)c1cccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c1 1857748040 IUSXNUFIJHIPJR-SSKMXYOESA-N 471.685 6.433 30 1 JKEF C=CCOc1ccc(/C=C/C(=O)c2ccc(/C=C/C(=O)c3ccc(OCC=C)cc3O)cc2)c(O)c1 1857769808 RHNALGAULCHHGV-MNBXHXLRSA-N 482.532 6.020 30 1 JKEF Cn1c(=O)c(OCC#CCOc2ccc(Cl)cc2Cl)cc2cc(Br)ccc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UGNZGPDBRWTZIR-QCWUFTGESA-N 496.776 7.195 30 1 JKEF C=C(CC[C@@H](C)C(=C)C)[C@@H](C)CCC(C)=CCCC=C(C)CCC=C(C)CCC(C)=C(C)C 2356791128 GKWFSSXRGLFOGW-ZWXJPIIXSA-N 452.811 11.487 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 4862706 VUSJKSYHVIPASH-SIDJMYRPSA-N 474.726 6.254 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]21C 13783607 VOUDTVRGPAGHGA-KWWKHLGISA-N 466.574 5.350 30 1 JKEF CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(C#N)cc3)cc2c2n[nH]c(=O)n12 40394667 CBYRNSDJEFSYLF-UHFFFAOYSA-N 454.921 5.122 30 1 JKEF CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCCN)OC 59269782 QSZUQLUMBUSQNJ-DEOSSOPVSA-N 481.655 6.372 30 1 JKEF CCCC[P+](CCCC)(CCCC)CCCCCCCCCCN1C(=O)c2ccccc2C1=O 84587290 IMOIBTAVBNQOAE-UHFFFAOYSA-N 488.717 8.821 30 1 JKEF CCc1c(CCN2CCCCC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1 84672371 NFRPQAOXAFIHRH-UHFFFAOYSA-N 458.675 6.533 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@H]3CC[C@H]4C[C@@H]5C[C@H]6C[C@H](O)[C@@H](O)C[C@H]6[C@@H]5[C@@]4(C)N3)=CC(C)=C2C1 85550010 ULGWAPXLTKGRPW-REHFOBSQSA-N 465.722 5.930 30 1 JKEF biogenic,in-vitro C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@H]6C[C@@H](NC)[C@H](O)C[C@H]6[C@@H]5[C@]4(C)N3)=CC(C)=C2C1 85550022 GZXQUDBDJKYEFD-DOSRUGLXSA-N 478.765 6.157 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC 85831352 AFUNKBMLTPDWPX-UHFFFAOYSA-N 464.819 10.697 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCC[C@@H](O)CCCCCC 85857568 MBWYKVFQDJGFDD-LJAQVGFWSA-N 480.818 9.668 30 1 JKEF endogenous,in-man O=Cc1ccc(OCCCCCOc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)cc1 95594361 IZQDLLVZDJKCSI-CAOOACKPSA-N 493.397 6.786 30 1 JKEF CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C 102279606 VRBHTEGUHVNKEA-UHFFFAOYSA-N 480.862 11.348 30 1 JKEF C[C@@H]1[C@H]2C3=CC(=O)[C@@H]4[C@]56CC[C@](O)(OC5)C(C)(C)[C@@H]6CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 238741089 UWFTUXFLGQBKBJ-AZCUKQRLSA-N 484.677 5.607 30 1 JKEF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C[C@@H](C)O1 586968481 OUYQUAFMSIRPPO-OKILXGFUSA-N 498.534 5.302 30 1 JKEF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587106421 BGALYKVEKRXTDS-OAHLLOKOSA-N 481.393 5.265 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ccc4ccccc4c3N)[nH]c2cc1Br 587254113 LZDOFEIWCWTIIG-UHFFFAOYSA-N 466.423 7.467 30 1 JKEF CCCCCC/C=C\CCCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12 587274406 VHDUBDDTPKUIMQ-FPLPWBNLSA-N 492.498 8.303 30 1 JKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587333029 FJJCRCUVXRDUIW-GKFGNYHGSA-N 493.534 6.492 30 1 JKEF CCc1ccc(-n2c(C)cc(-c3[nH]c4cc(C(F)(F)F)cc(C(F)(F)F)c4c3C#N)c2C)cc1 587628583 VWFSHPZKWBYKPC-UHFFFAOYSA-N 475.436 7.714 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)C(F)(F)F)(C(F)(F)F)N1 587708985 GXIPSWYSNODUAG-SREIQFSDSA-N 472.145 5.037 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587797965 UCKKLMRBUCZRLC-PWBHZWRTSA-N 473.430 6.355 30 1 JKEF CCOC(=O)[C@]1(c2ccc(O[C@@H]3CCCCO3)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193189 LKVMOGFQCZYTGA-XQKNLLDYSA-N 496.607 5.522 30 1 JKEF COc1ccc(OC)c([C@@]2(c3ccc(C)cn3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963194718 TYGOESXJGKVYAE-QCENPCRXSA-N 475.592 5.822 30 1 JKEF COC(=O)c1nn(-c2ccc(C)cc2)cc1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199872 ZNZOYZQPAWIXNW-IXCJQBJRSA-N 462.553 5.180 30 1 JKEF CCOC(=O)CCC[C@]1(c2ccc(OC(C)=O)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963202069 HMONIQSGHPOVSA-VEEOACQBSA-N 496.607 5.712 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1nc2c(s1)C[C@@H](c1ccccc1)CC2 963203079 KJFXVQALRRSJIK-WIDNXDAUSA-N 461.634 6.628 30 1 JKEF C=C(C)Cc1c(C)nc(SC[C@]2(C(C)(C)C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)nc1O 963636738 RWIXCBSCCPVISB-QMTYFTJSSA-N 471.667 5.194 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](c4ccoc4)CC(=O)[C@@H]3[C@]12C 2356393071 YLKHFXUUZIHXPY-RVCQDPPLSA-N 452.591 5.498 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H](C)CO 2356431392 ONNNLYSDSXGHFE-DINYOZLJSA-N 456.755 7.387 30 1 JKEF CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)[C@H](O)CCCCCC 2356435665 KEASXSDBZPTTGA-ZGIBFIJWSA-N 456.796 8.471 30 1 JKEF CCCCCCC=CCCCCC[C@H](CC1(c2ccccc2)CCCC1)[C@H](C(=O)O)[C@@H](C)O 2356584370 CIRGOMPZZXQZIF-STROYTFGSA-N 456.711 8.063 30 1 JKEF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](NC(=O)NC(C)(C)[C@@H]3C=C4[C@H](C)CCC[C@]4(C)CC3)[C@@H]12 2356793944 KUQPDGDACXQVLO-QLNDRJKUSA-N 468.770 8.024 30 1 JKEF CCCCCCCCCCCC(=O)c1c(C(=O)O)n(CCCCCCCC(=O)O)c2ccccc12 14299617 HSSJAUQTHYWASI-UHFFFAOYSA-N 485.665 7.868 30 1 JKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccc(Cl)cc2Cl)c1 28352556 PSLCBYNYWOWMGL-AREMUKBSSA-N 473.363 6.443 30 1 JKEF CC/C(=N\OCc1ccc(Br)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977091 JMJMQELODOKFAK-HZHRSRAPSA-N 499.736 5.695 30 1 JKEF C[C@H](CS)C(=O)N[C@@H](CS[C@H](c1ccccc1)c1ccc(C2CCCCC2)cc1)C(=O)O 40860586 QIEUSINHLSOINW-PUZWTLIVSA-N 471.688 5.692 30 1 JKEF C=C(CO)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 40951829 JFCYFLMAPFEZKC-XDPIHHSESA-N 456.711 7.401 30 1 JKEF CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)CO[P@](=O)(O)CCCC 43649058 JHUUNJDWOGGDMP-JOCHJYFZSA-N 469.669 6.388 30 1 JKEF CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCC 59207024 BJOOZVRXQJKFLX-SYBAXSHDSA-N 481.762 6.359 30 1 JKEF in-vitro COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1 71331673 DYSVLSUIFIQXFA-NKLQRROOSA-N 476.572 7.446 30 1 JKEF CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccc(F)cc3)cs2)cc1 84730665 XNZLUOPCHGGMRI-DTQAZKPQSA-N 476.595 5.557 30 1 JKEF Cc1ccccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N 95583127 ALZCTVHTYCIOAX-UHFFFAOYSA-N 481.986 6.237 30 1 JKEF O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccco1 100100479 VJDJKGFSWOCZNX-QQYUXEJHSA-N 452.466 5.089 30 1 JKEF CCCCCCCCCc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692617 GYKCTIBPYOPSIN-UHFFFAOYSA-N 459.550 5.519 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/[S@@](=N)(=O)c2ccccc2)C[C@@H](O)C[C@@H]1O 101028324 DWIZTEIFALXVQB-XCHCPWNJSA-N 481.702 6.383 30 1 JKEF CCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCC 102189671 PZEXYAMTFPIFJP-XMMPIXPASA-O 482.663 5.949 30 1 JKEF CCCCCCCCCCCCCC[N+](C)(C)CC[N+](C)(C)CCCCCCCCCC 103233730 ZDXCMJCCLPILNU-UHFFFAOYSA-N 454.872 8.981 30 1 JKEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 104096848 OGOBJTXOPCGYMG-RCBIGQFOSA-N 495.597 5.316 30 1 JKEF C=CCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(Cl)c(C(=O)O)c4)N=C3C)o2)c1 113854672 GRLSQEYOUITQPK-ZHZULCJRSA-N 490.899 5.447 30 1 JKEF C[C@@H](Nc1ncnc2c1CN(c1ccc(Cl)cc1C#N)CC2)c1ccc(C(F)(F)F)nc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c2nc(C)c(C)cc21)=NOC[C@H](C)[C@H](OCc1ccccc1)C(C)C 299813741 SOEZGJOMFHFLST-RBISFHTESA-N 451.655 6.111 30 1 JKEF N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4)s3)c2)cc1 473151871 RYDBWMYLCUMDDA-UHFFFAOYSA-N 460.536 5.024 30 1 JKEF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(C#N)c(C(F)(F)F)cc3[nH]1)N2 587031094 LOJYQYFKTWPLSR-CBQSTYFFSA-N 463.510 5.580 30 1 JKEF O=C(COc1ccccc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)Nc1ccccc1F 587154845 SMVOLSALJKWYME-UHFFFAOYSA-N 497.370 6.424 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2cccc(C#N)c2)(c2ccc(Cl)nc2)N1 587707681 WFFLCMQFHWLZTB-FATZIPQQSA-N 470.773 5.529 30 1 JKEF 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CCCCCCCCCCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(C(=O)O)cc12 43450619 XAMGDHNBSPXOBY-UHFFFAOYSA-N 454.010 7.673 30 1 JKEF CC(C)(C)C(=O)OC[C@@]1(CO)C/C(=C/CCCCCCCCCCCCCCC=O)C(=O)O1 45365496 JKDUVZYWQSNQHL-IQYNPEPDSA-N 466.659 5.840 30 1 JKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1ccc(Br)cc1)N[C@@H]2c1ccc(Br)cc1 49032784 HGKQCIHPZXQRKN-NWACQXESSA-N 478.228 6.234 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl 82231197 DHDMJONRWIBNEB-XHFHZOPKSA-N 475.944 5.418 30 1 JKEF Cc1cc(Oc2ccc(S(=O)(=O)Nc3ncc(Cl)s3)cc2C#N)n(C2CCCCC2)n1 95581911 JXOKJIUJBKSPAW-UHFFFAOYSA-N 477.999 5.271 30 1 JKEF CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)CC/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 96086044 PAFRQNXHHHYHMF-YOJZVGJQSA-N 482.668 6.471 30 1 JKEF in-vitro C[C@@H]1CC[C@]2(C(=O)O)CC[C@H]3C(=CC(=O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]2[C@@]1(C)O 100782546 LEDUTIHVUWXGHW-GEEFQYCGSA-N 470.650 5.202 30 1 JKEF endogenous,in-man C=CCn1c(=O)c([C@H]2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc2cc(C)ccc21 103167176 NAYGSXULOAGTBC-DEOSSOPVSA-N 465.505 5.134 30 1 JKEF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C/C(=N\N(C)C)[C@]3(C)[C@H]1[C@@H]2C 118930075 WPCHTIUQWSHWAJ-CNSPHGMWSA-N 472.714 5.321 30 1 JKEF CCCCCCCCCCCC[C@@H](C)CCCCCCC[C@H](C)CCCCCCCCCC 169622607 NCPZBMVNYJGYHO-CZNDPXEESA-N 464.907 12.831 30 1 JKEF CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCNC(=O)c1ccc(OC)cc1 206410062 LUHGUMLAAYEHKY-UHFFFAOYSA-O 489.809 8.153 30 1 JKEF C=C(CO)[C@H]1[C@@H](O)C[C@@H]2[C@@]3(C)CC[C@@H]([C@@H](C)Cc4cc(C)co4)[C@]3(C)CC[C@@]23C[C@@]13CCC(=O)O 238736626 GYDNSDHLEFITDV-IGRCWQITSA-N 484.677 5.770 30 1 JKEF CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC[C@H](C)CC 238744912 JRWSMOQVJISBIR-GDLZYMKVSA-N 452.808 10.568 30 1 JKEF CCCCCCCCOc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Br 586884583 RFEDTIGVZYJDJN-NUDCOPPTSA-N 459.472 7.533 30 1 JKEF O=c1c(-c2nc3ncc(F)cc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110732 IYUIZPHALPPYAN-UHFFFAOYSA-N 456.321 5.012 30 1 JKEF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(C2CC2)n1 587229987 OWIVGOCUAMHSRM-UHFFFAOYSA-N 457.456 5.417 30 1 JKEF CCCCCCCCCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602125 WJIYTSYQSDSRAW-QCENPCRXSA-N 480.689 8.984 30 1 JKEF C=CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587681881 YFGNLOOLBJUBKG-JEOXALJRSA-N 455.165 5.539 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](C#N)c2nc3ccccc3s2)N1 587857602 LIABXGOKJPJYEU-HYGPGOAJSA-N 492.417 6.283 30 1 JKEF COc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1 653731265 UPJRKIVIDOJSDC-BHGWPJFGSA-N 464.551 5.483 30 1 JKEF C#C[C@H](C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC 653799642 ATBKCVBDXXLUSH-NRFANRHFSA-N 465.634 6.095 30 1 JKEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccc(C(F)(F)F)cc2C(F)(F)F)N1 962716775 XONAWOUFCITHSP-LSDHHAIUSA-N 475.282 5.570 30 1 JKEF CCCCCCC[C@H](C[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C)SC 963149280 UFMHDHFDEQNVTB-BPQIPLTHSA-N 456.674 5.913 30 1 JKEF CCCCCCCc1ccc([C@]2(c3ccc(C)nc3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963614263 XCBKAIIAFALMTG-GTYOFVGBSA-N 472.673 6.746 30 1 JKEF C=CCON=C(c1ccccc1)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772611769 XOMCLWOHQGHWPM-KXTWMDTESA-N 459.630 6.860 30 1 JKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 1857745008 NSPKUWYYMSXUEV-LEAFIULHSA-N 467.565 5.655 30 1 JKEF CCCCCCCCC=CCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCCN 2356285106 NOVZJYYJYIFXJC-JOCHJYFZSA-N 479.595 5.020 30 1 JKEF CCCCCCCC[C@@H](CC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N)Cc1ccccc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l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c1ccc(SC)cc1 2806086 RKDBHVNFKPFWFE-DLEAACBMSA-N 489.659 5.158 30 1 JKEF COc1ccc([C@@](C#N)(CCCN(C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC 13556939 XOFQHOINIBRGLT-WJOKGBTCSA-N 468.641 6.646 30 1 JKEF CCCCCCCCCCC1(C(=O)Nc2c(OC)c(NC)cc3c2OCCC3=O)CCCC1 36349929 IXXWXUXTNGTHTB-UHFFFAOYSA-N 458.643 6.732 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](O)CCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791849 BEIORBOOYCCRTP-ITAHSPAWSA-N 474.726 5.846 30 1 JKEF C/C(=N/OC(=O)c1ccccc1C)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccccc1F 40395726 GBHLVKQEUVUYIS-LCVHJTKWSA-N 484.358 6.782 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)[C@H](C)C=O 40895420 ZLINFWYHFGTJCG-JWKQPRECSA-N 468.722 7.083 30 1 JKEF CSCC[C@@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1)C(=O)O 45290462 NJFSHYUYVDCQOH-OAHLLOKOSA-N 469.053 5.377 30 1 JKEF O=C(/C=C/c1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1 96921541 UECWSKCGHVGSNX-WOJGMQOQSA-N 490.688 6.092 30 1 JKEF Cc1cc2[nH]c3c(C#N)c(-c4ccccc4)c(/C=N/c4ccc(Cl)cc4)c(=O)n3c2cc1C 102961710 ZEKOJXTYYQARGD-FJEPWZHXSA-N 450.929 6.340 30 1 JKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C)cc1C(=O)/C=C/c1ccc(Cl)cc1 103200496 ZTNLESJFCYHHJR-IDXNFREDSA-N 476.956 6.284 30 1 JKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H](c2cccc(O)c2)/C1=C(\O)OCCOC(C)C 104033521 XHRLUXHDCKLXEN-XMJLURMMSA-N 467.587 5.624 30 1 JKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H](c2ccc3c(c2)OCO3)/C1=C(\O)OCCOC(C)C 104089389 QUTZBLPZLVRLCW-FHJRKMICSA-N 495.597 5.647 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)O/N=C(\N)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118921599 UWBJMHQAFHLVES-IRGTZXILSA-N 476.617 5.281 30 1 JKEF C=C1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 238783062 MTUVYABTSXSTTD-RECWIJSTSA-N 456.711 7.090 30 1 JKEF C[C@@H](C[C@@H](O)C(C)(C)C=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255221102 JIOQMDNOGDRMMS-WWAGXHOFSA-N 456.711 6.773 30 1 JKEF C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 257540132 SFOQBXHAGFVBPZ-JUYFUVJLSA-N 472.710 5.603 30 1 JKEF endogenous,in-man O=C1C=C(Br)C(=O)c2oc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)cc21 587102847 ZOSPUFDMNKOSQJ-UHFFFAOYSA-N 456.251 5.364 30 1 JKEF CCCCCCCCc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587358496 YSEWVSOKUSFLBJ-DGPALRBDSA-N 460.589 7.709 30 1 JKEF Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1C 587626706 ZEXAHONCZAAVMX-UHFFFAOYSA-N 453.304 7.072 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2ccccc2c1Br 587874672 FJMGOHFCOVWZQD-UHFFFAOYSA-N 461.186 5.814 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nnc(O)c3ccccc23)cc1 587883279 DRLOBZWSYZFNRS-UHFFFAOYSA-N 462.336 5.020 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)C(F)(F)F)cc1C(F)(F)F 587893094 TYPLZVWPNQFKKJ-UHFFFAOYSA-N 497.222 5.223 30 1 JKEF Cc1cc(C)cc([C@@]2(C=O)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963011574 HMQBDEAGZARARL-YWEHKCAJSA-N 486.955 5.032 30 1 JKEF Cc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)n1-c1ccccc1Cl 963200272 DESPANWMUPWNAQ-VMPREFPWSA-N 452.001 6.960 30 1 JKEF O=C1/C(=C/c2ccc3noc(-c4ccc(F)cc4)c3c2)[C@]2(NCCc3ccc(O)cc32)c2ccccc21 963329375 NHKHSBLJEIMEKS-ZXBOYQIHSA-N 488.518 6.009 30 1 JKEF Cn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2nc(C#N)c(-c3ccccc3)c(Cl)c2c1 1772571749 BIBBAHLVRQGXMQ-MHZLTWQESA-N 485.374 6.098 30 1 JKEF CC(C)n1c(/C=C/C=C/C(=O)/C=C/C=C/c2nc3ccccc3n2C(C)C)nc2ccccc21 1857540424 CAEZOYVFNHDJMN-MKXSJUGRSA-N 450.586 6.956 30 1 JKEF CCCCCCCCSc1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1Cc1ccccc1 1857557475 MZIRHXJMPYRZLY-UHFFFAOYSA-N 469.567 6.262 30 1 JKEF CCCCCCCCCCc1cn(-c2c(C#N)c3nc4ccccc4n3c3ccccc23)nn1 1857599526 QWZUOYDVPGEXKO-UHFFFAOYSA-N 450.590 6.776 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(CO[C@H](C(=O)OCc1ccccc1)c1ccccc1)=CCC[C@@]1(C)O[C@H]21 1857641518 OCWJXELQODIRKI-QWLLIXBYSA-N 488.580 5.243 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCOC[C@@H]1CCCN1C(=O)OC(C)(C)C 1857642166 WOCOQCKBIXAOAS-JYSHFMIGSA-N 451.736 8.440 30 1 JKEF O=C(/C=C/c1nc2ccccc2n1-c1ccccc1)/C=C/c1nc2ccccc2n1-c1ccccc1 1857768394 YBRWEKVRLUXXEQ-FLFKKZLDSA-N 466.544 6.660 30 1 JKEF CC(C)=CCC[C@]1(C)[C@H](CC=C(C)C)C[C@@]2(C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C1=C2O[C@@H](C(C)(C)O)C1 2356337586 XSFFQFMTHMLFBL-IYCPVALFSA-N 498.704 6.299 30 1 JKEF CCC[C@H](C)CC[C@@H](CC)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CC)[C@H]3CC[C@@]21CC 2356339925 BVBKKWIBSAGAKU-CGHVCJDGSA-N 456.755 8.128 30 1 JKEF C=C1CC[C@]2(C(=O)OC)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 2356418574 OFQVNFFJOVLEMM-KRMKBQDWSA-N 484.721 6.069 30 1 JKEF C=C1CC[C@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 2356478616 KYHNPYRBOLQIRD-ABDRWTRPSA-N 470.738 7.320 30 1 JKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C(CC[C@H]5C(C)(C)[C@H](O)CC[C@@]45C)[C@@]3(C)C[C@@H](O)[C@]12C 2356607052 OCPDJYBIJZKBMJ-VGUIHKDXSA-N 456.711 6.319 30 1 JKEF CC(Nc1ccc(Oc2ccc(NC(C)=C3C(=O)C[C@@H]4[C@@H]3C4(C)C)cc2)cc1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356764714 GSPOOWCSWCUDEK-NKHHQPSRSA-N 496.651 7.341 30 1 JKEF CCCCCCC[C@@H]1O[C@H](CCC(C)=CCOc2c3c(cc4oc(=O)ccc24)OCC3)C(C)(C)O1 2356788161 WJIIDSSFVWOLIZ-XNMGPUDCSA-N 484.633 6.714 30 1 JKEF COc1cc(OC)cc(C2=Cc3ccc(OC)cc3[C@H](CC(C)=O)N2c2ccc(C#CCCO)cc2)c1 95567417 ODOFIMVEHAFUHI-HKBQPEDESA-N 497.591 5.485 30 3 JKEF S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C\c1ccc(-c2ccccc2Br)o1 12485512 JAFDXOAGWHBGFJ-JJFYIABZSA-N 459.756 6.166 30 1 JKEF CN1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)NC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 13737956 PZQBEQJPTLKNCJ-CDDDIGISSA-N 462.678 5.105 30 1 JKEF CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 19761235 ASLDUKCWEUMMEJ-LROSEOONSA-N 484.423 6.697 30 1 JKEF CC1=C(C(=O)c2ccccc2)C(c2ccccc2C(F)(F)F)C(C(=O)c2ccccc2)=C(C)N1 34509634 GWVFFSUVXHZEQC-UHFFFAOYSA-N 461.483 6.706 30 1 JKEF C/C(=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)COC(=O)/C=C/c1ccc(O)cc1 38803371 YKTQNXNBVRMYNF-VFZUQKNSSA-N 486.520 5.151 30 1 JKEF Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(CCC#N)nc21 40392715 ROKHIMCJFLHDFE-JQIJEIRASA-N 470.517 5.519 30 1 JKEF Cc1ccc2c(c1)N[C@@H](c1ccccc1SC(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2 43022138 RJHHBWPHDDZAHU-QHCPKHFHSA-N 458.549 7.363 30 1 JKEF C=C1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H](O)[C@@H]5C)[C@]4(C)CC[C@@]23C(=O)O)C[C@@H]1O 84724358 IYUZPBQOICRGRP-BCXJXKNISA-N 458.683 5.814 30 1 JKEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)no1 96176670 LKECQHCWIZKZGU-NRFANRHFSA-N 483.471 5.162 30 1 JKEF COc1ccc([C@@H]2CC(=NOC(=O)c3cccc(Cl)c3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 96931395 LZFYLPALSLYTSY-UIOOFZCWSA-N 478.976 6.078 30 1 JKEF CCCCCC/C=C/CCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 102190169 PLQWZMJRHVARFU-NFPSEPLVSA-O 480.647 5.461 30 1 JKEF COC(=O)[C@H](c1ccc([125I])cc1)[C@H]1CCCCN1Cc1ccc(N=[N+]=[N-])cc1 102780077 PLSLYUFKIKYVII-GUXLZLHYSA-N 488.346 5.544 30 1 JKEF C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 103173860 IQGRZYOJFCNENG-URUDTJDRSA-N 481.452 7.483 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)[C@@H](O)C[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 118937468 TWKNDDJHVQUEJF-HKOSXCHZSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CCCCCCCCCC[C@@H](C)CCCCCCCCCCC[C@H](C)CCCCCCCCC 136824789 LCZPFZHNMQBHHJ-KKLWWLSJSA-N 478.934 13.221 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)CC 136831053 UNGHKAQLQYLNLO-SAIUNTKASA-N 464.907 12.831 30 1 JKEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 141357719 QAMFZKKPOADYSA-LHLOQNFPSA-N 464.547 5.861 30 1 JKEF CC1=C[C@@H]2[C@@H](C(C)C)C[C@@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(C)cc3)C(=O)[C@H]21 169303167 ZZZMQBJJRCSQIL-WDYCIOOASA-N 451.636 5.196 30 1 JKEF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(C(=O)C=C2[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]13 199370608 LMDYJELRQSENPR-YXAXDDHRSA-N 468.678 5.863 30 1 JKEF CSc1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 224589888 PRCRPSPNTFDYSL-OAQYLSRUSA-N 457.477 5.529 30 1 JKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 255227026 LMYPELNHMFOXLX-YYVZXOGTSA-N 468.766 8.762 30 1 JKEF CCCCCCCCCCC[N@@+]1(Cc2ccccc2)C[C@@H]2CN(Cc3ccccc3)CC[C@H]2C1 263604604 OUXZRWYGZMPCJI-HSRBSRBISA-N 461.758 7.686 30 1 JKEF N#Cc1cc(Cl)c2[nH]c([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc2c1 587204884 UHLGNELVSSBJKY-JOCHJYFZSA-N 488.931 5.189 30 1 JKEF CCCCCCCCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599446 FWLLYSGIBKHCOV-POURPWNDSA-N 466.662 8.594 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2cccc(Cl)c2)N1 587694804 AIXGASFRHXICPM-XMHCIUCPSA-N 473.777 5.642 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3ccc([C@H]4C[C@H]4C(=O)OC)cc3)nc2cc1Br 587787371 VBIZSPMXDDGHRF-WOJBJXKFSA-N 499.449 7.008 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cccc1OCc1ccccc1 587880361 XPNDHIRVSSCOCF-UHFFFAOYSA-N 458.772 5.936 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)(F)F)c(Cl)cc1Cl 587891771 OIMADVFDSJFCTL-UHFFFAOYSA-N 471.089 5.909 30 1 JKEF N#Cc1ccc(OC(=O)N2CCC(c3nc(C4=NO[C@H](c5ccccc5)C4)cs3)CC2)cc1 653845116 QSVOJCHONNVSSS-QHCPKHFHSA-N 458.543 5.259 30 1 JKEF N#Cc1ccccc1[C@@]1(CCc2cccc(Cl)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962670818 RDHITPQJWRPNTN-IHLOFXLRSA-N 496.010 5.735 30 1 JKEF CC(C)(C[C@]1(c2cccc3ccccc23)c2ccccc2CCN1[C@@H](C#N)c1ccccc1)C(=O)O 963196029 QBKFMLHLLYJDSK-BHDXBOSCSA-N 474.604 6.707 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@H]1c1ccc(C#N)cc1-c1ccn(C)n1 1772620849 CPGNRWWDDDBTNW-DEOSSOPVSA-N 493.489 5.454 30 1 JKEF N#Cc1ccccc1N1CCN(CCc2ccc(COc3ccc4c(c3)CCCC4)cc2)CC1 1857537325 BACAEEDLKXHYHF-UHFFFAOYSA-N 451.614 5.381 30 1 JKEF CCCCCCCCCC[N+](C)(C)CCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857556335 HRVREBGDGHCWML-UHFFFAOYSA-O 489.809 7.253 30 1 JKEF CC1=C2C[C@@H]3C(C)(C)OC4=C(C(C)C)C(=O)[C@]5(CC[C@H]6C(C)(C)CCC[C@]67C[C@]25[C@@]43O7)CC1=O 1857590974 OBPYDFASTXQYSF-FERMDONQSA-N 464.646 6.088 30 1 JKEF CCCCCCCCCCCCCC(=O)N1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1 1857613204 BQRVUHPWKYZESG-UHFFFAOYSA-N 486.726 6.675 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 1857628575 HXWLKAXCQLXHML-KPPCFRHUSA-N 472.710 6.062 30 1 JKEF C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(Br)cc2)nn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biogenic,in-vitro N#Cc1ccc(C(=O)NC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1 43154278 LXFIHJWTYGZELH-BVZFJXPGSA-N 498.841 6.906 30 1 JKEF N#CCCCOc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21 45320485 GISCEVADMJJDKN-UHFFFAOYSA-N 461.912 6.616 30 1 JKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C/C(=N\O)CC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 48998254 XDXUYTDNPPITHR-HNQVYAIISA-N 469.710 7.559 30 1 JKEF in-vivo COc1ccc(C(=O)N(OC(=O)c2ccccc2)c2ccc(C(=O)c3ccccc3)cc2)cc1OC 58581217 AZTPOFLOIHBQGQ-UHFFFAOYSA-N 481.504 5.354 30 1 JKEF C#CCCCC(=O)OC[C@H](CO)OCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 72109775 BMSAEUSKGLUXTC-VXWFFLFRSA-N 458.683 6.856 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccc(Cl)cc1Cl 73295001 XVMFGXCBLPCKEL-PBFQTBLMSA-N 473.484 7.516 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)CC(C)=O 85831438 PCUWNQVNMSDXMY-KHPPLWFESA-N 462.803 10.473 30 1 JKEF endogenous,in-man COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)c1ccco1 95589487 QWGHFAOWQVWUNA-JXMROGBWSA-N 460.482 5.596 30 1 JKEF Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)C)cc2)s1 96176752 ZXUKDXXEESHSRK-DEOSSOPVSA-N 488.609 5.550 30 1 JKEF CCCCCCCCn1cc(Cn2nc(N)c3c(C(F)(F)F)cc(-c4ccccc4)nc32)nn1 103261095 ZJUCSWFCXRNZFU-UHFFFAOYSA-N 471.531 5.700 30 1 JKEF CCN(CCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C)CCc1ccc(OC)c(OC)c1 145927190 NPMMUDLZNQQJRI-MUUNZHRXSA-N 468.638 5.483 30 1 JKEF CC(C)(O)C[C@@H]1C2=C(Oc3c1c1c(c4ccccc34)OC(C)(C)C=C1)C(=O)c1ccccc1C2=O 156299316 OPQLAFFSVSLWJZ-NRFANRHFSA-N 466.533 5.994 30 1 JKEF CC(C)CC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O 207009120 YSAVKMRGMAQMHR-CQSZACIVSA-N 460.567 5.178 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC[C@H](O)CCCC 238748034 MPNLMYCVBPQFHS-GDLZYMKVSA-N 480.818 9.668 30 1 JKEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@](C)(COC(=O)[C@@H]4[C@@H](C)CC[C@@H]4[C@H](C)C=O)CCC[C@]23C)C1 238754745 PSLAWDGDEIWCAF-LYDXDBBLSA-N 454.695 7.162 30 1 JKEF C=C(C)[C@@]12CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]1[C@@H]1C[C@H]2OC1=O 255197385 AXHNQUHNMPYLPR-CZADDHJASA-N 452.679 6.748 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](C)SCc3ccccc3)[nH]c2cc1Br 586962885 IRCQXIYPTXJYMC-GOSISDBHSA-N 475.496 8.059 30 1 JKEF Fc1cc(F)c2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc2c1 586977093 UPHWDGDZXYCGHO-UHFFFAOYSA-N 461.697 6.370 30 1 JKEF C[C@@H](c1ccccc1)N(Cc1nc2ccc(C#N)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587200753 MUEDNWJNWHAJLL-NRFANRHFSA-N 498.586 6.947 30 1 JKEF Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2Sc2ccccc2)cc1 587625241 DBKXBMCWGVVWHS-UHFFFAOYSA-N 455.398 8.163 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2c(-c3ccccc3)n(C)c3ccccc23)N1 587753021 GZRQVQUQSDWZKY-CRYYWNKWSA-N 488.404 6.438 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(Br)cc2[nH]1 587956907 FSGKDNMIGZFXLU-MDZDMXLPSA-N 489.586 10.076 30 1 JKEF C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C 685935343 GKQMMZUXYRXFOH-AYRWVOIASA-N 456.711 6.725 30 1 JKEF biogenic,in-vitro Cc1cc(N/C=C2\C(=O)C[C@H](CC(C)C)C[C@@]23c2ccsc2CCN3Cc2cccn2C)no1 962400223 TTZCAYXYFDZCMX-VYJRJSFHSA-N 478.662 5.658 30 1 JKEF COc1ccc2c(c1OC)[C@]([C@@H](C)C#N)(C(C)(C)C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962671419 SAJXZXRQSWTEFO-IVCQMTBJSA-N 474.523 5.822 30 1 JKEF CC(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3[C@@]23c2c(N)ccc4c2CCN3C4)cc1 962959858 QNAXLUHSGSMGSR-MUUNZHRXSA-N 455.989 5.766 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1cccs1)c1oc2ccccc2c1N 963191135 GREOQGXBQSBJCJ-GIGWZHCTSA-N 461.590 6.491 30 1 JKEF CCN(CC)CCNC(=O)[C@@H]1CC=C(C(CC)(CC)c2ccc(C#C[C@](C)(O)CC)c(C)c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c1ccc[nH]1)C(=CC(=O)O)CNC(=N)N 2356554361 OCQOMESCERXIBM-FYYLOGMGSA-N 461.695 5.872 30 1 JKEF CC(=O)O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)CC[C@H]5OC5(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 2356556814 PLCWLUBXTCUJSK-NKWKZDGVSA-N 484.765 7.951 30 1 JKEF C=CC(C)(C)c1c[nH]c2cccc(C=C[C@]3(C)CCC=C[C@@H]3c3ccc4c(c3)[C@@H](C(C)(C)C=C)CN4)c12 2356583197 MVCGJRNXOCWOMO-NUHOQHIVSA-N 490.735 9.506 30 1 JKEF C=C1C(=O)O[C@@H]2[C@H](CC3=CC[C@H]4C[C@H]3C4(C)C)[C@H](C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)CC(C)C)[C@@H]12)O3 2356600637 SDILDHKYCWNUOB-SHEKBOLZSA-N 496.644 5.323 30 1 JKEF CCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(CCCC)O1 2356631557 GLJRDOZAPBZMTC-JCOAXYOVSA-N 458.576 7.476 30 1 JKEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 2356707053 HMQZDUPWUUCPPF-YBBKKWOKSA-N 472.691 6.317 30 1 JKEF C=C(C)[C@]12CC[C@H](C)[C@H](C)[C@@H]1C1=CC[C@]34C[C@]35CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]1(C)CC2 2356708588 VLVGPVPEDHLDIX-GMURVKIUSA-N 450.751 8.335 30 1 JKEF C=C(C)[C@@H](CC=C(C)C)CCc1c(O)cc2c(c1O)C(=O)C(O)=C(c1ccc(O)cc1O)[C@H]2OCC 2356778547 XRWGUIBZYRFJOX-ADKRDUOOSA-N 494.584 6.233 30 1 JKEF CN(C)C1CCN(CCc2c(COc3ccc(Br)cc3C#N)sc3ccccc23)CC1 582239 SFJJSIWDHZUMHD-UHFFFAOYSA-N 498.490 5.683 30 1 JKEF CC(C)=CCC[C@]1(C)C=Cc2c(/C=C/C(=O)c3ccc(O)c(CC=C(C)C)c3O)ccc(O)c2O1 14676653 MPFPWDKHTLSMIF-NMEOQCILSA-N 474.597 7.119 30 1 JKEF COc1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Sc3nccn3C)=C(O)O2)cc1Cl 38148143 RMEICGNYNBRCCH-HSZRJFAPSA-N 462.999 5.453 30 1 JKEF CC(C)(C)c1nc2nc(-c3ccccc3C#N)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12 40394299 XXQJZERJMPSQHM-UHFFFAOYSA-N 454.921 5.122 30 1 JKEF O=C1N/C(=N/c2nc(C34CC5CC(CC(C5)C3)C4)cs2)S/C1=C\c1ccccc1[N+](=O)[O-] 45391413 MNSIMOBFQULGHC-LSCVHKIXSA-N 466.588 5.411 30 1 JKEF CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](CO)NC(=O)[C@H](O)CCCCCCCCCC 59206260 POOOTUBYIGVPQB-SJGFDWDBSA-N 495.789 6.749 30 1 JKEF in-vitro COc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccccc2Cl)cc1 64553254 JQWHQPDAUZVYSO-HYARGMPZSA-N 461.366 5.841 30 1 JKEF C=C1C[C@@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1 85547198 FRGHCICFVXIJJC-UPBBXMIXSA-N 454.739 7.979 30 1 JKEF biogenic,in-vitro CCCCC#Cc1c(-c2ccccc2)oc(=O)c2c1OC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc(O)c1 96924370 GVRDMZGNMBKYIA-AREMUKBSSA-N 494.587 6.722 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1OC[C@H](CO[P@](=O)(O)OCCN(C)C)O1 100035319 IKNZYYSAMBBYRT-DHIUTWEWSA-N 465.612 5.904 30 1 JKEF CC(=O)OC/C1=C\[C@H]2[C@@H](c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C 103541301 NMCLJUUJDGSLKY-WKKZAAHLSA-N 478.629 5.799 30 1 JKEF biogenic,in-vitro C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)CO 118937120 OKILVWSNJYSCMZ-FXSAQNGXSA-N 454.739 7.596 30 1 JKEF endogenous,in-man COc1cc(OC)cc(N(CC#CC2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219371595 FAAACDYRHYCCJJ-UHFFFAOYSA-N 481.600 5.769 30 1 JKEF CCCCCCCC(=O)O[C@H]1C/C=C(\C)C[C@H]2O[C@@H]3[C@H]4[C@@H]2C(=O)[C@@H](C)C[C@@H]4[C@H](C)CO[C@]13C 238754974 DYSXWOGOOCJDGH-RKOPLIOVSA-N 460.655 5.649 30 1 JKEF CCCCCCCCCCCCCCCC(=O)CC(=O)CCCC[C@H](O)CCCCCCCC 238769201 ZGONWFMEEDRAIY-GDLZYMKVSA-N 480.818 9.668 30 1 JKEF CN1C[C@@H]2[C@H]3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 261173053 UEWWFTNEVGRLNC-CLSJQQMBSA-N 464.694 5.329 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@]4(C)Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)[C@@H]3C[C@H]12 587608785 LYEYMNYMOCDMFU-LTBSAMHMSA-N 460.526 5.037 30 1 JKEF COC(=O)C(=O)c1c(-c2ccc(OC(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626415 UJAMGYZWYYSGQV-UHFFFAOYSA-N 481.295 5.830 30 1 JKEF CCCCCCCCCCCCCCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821543 VPHVUOKTHQIWNK-QFQXNSOFSA-N 468.539 9.035 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Br)cc1C(F)(F)F 587893256 XSWVIAKPRBXEAH-UHFFFAOYSA-N 479.123 5.680 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Br)cnc2[nH]1 587963419 VOYUIGFINPXHEK-VHMAXZGSSA-N 472.471 6.657 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)c2ccsc2CCN1Cc1ccco1 962702607 FOXVYSPZCODMKF-LMSSTIIKSA-N 452.623 6.843 30 1 JKEF Cc1sc2c(c1C)CCN[C@]2(C(=O)Nc1ccccc1)c1cc(C)n(-c2ccccc2C#N)c1C 963014807 VILWMOQBAYHDLL-GDLZYMKVSA-N 480.637 5.672 30 1 JKEF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193191 LLHUEGSMVZKFQF-IAPPQJPRSA-N 486.541 6.418 30 1 JKEF CSc1ccc([C@]2([C@H]3CCC[C@@H](C(=O)O)C3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963198485 VVVATRJDCBYQPW-DYYNZUOYSA-N 496.676 6.666 30 1 JKEF O=C(/C=C/c1cccc(OCCCCCCN2CCc3ccccc3C2)c1)c1ccccc1O 1857534434 LMCXXQBXQSOCHG-WUKNDPDISA-N 455.598 6.286 30 1 JKEF CN(C)c1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3C3=C2C(=O)CC(C)(C)C3)cc1Br 1857580282 SOYFNRBACGUUIZ-VWLOTQADSA-N 481.478 7.122 30 1 JKEF C[C@H](C=O)CCCCC[C@H](CCC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1ccc(O)cc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c1cc(C(=O)OC[C@@]2(C)CCC[C@@]3(C)C2=CC=C2C=C(C(C)C)C(=O)C(O)=C23)ccc1O 13480834 UTQZRVCXAGMKIW-IZLXSDGUSA-N 464.558 5.598 30 1 JKEF biogenic CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 19904456 ZQODHEJCJCMZJC-ATLKJMRYSA-N 479.573 5.309 30 1 JKEF CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1COCCOC 28568057 KFMRYMVQQFVLPX-UHFFFAOYSA-N 486.528 5.082 30 1 JKEF COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)ccc23)c(Cl)cc1Cl 28888061 CEWKJJLIUMKWDY-UHFFFAOYSA-N 494.426 5.154 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 31161296 QGJZLNKBHJESQX-WQASIZOWSA-N 456.711 7.090 30 1 JKEF Cc1c([C@H](C#N)c2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O 40585274 ZQWXINQFTUVPED-OAQYLSRUSA-N 459.958 5.515 30 1 JKEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3cc(C(=O)O)ccc3c2)c(Cl)c1Cl 40934089 FBEVHOKDFBXWGV-UHFFFAOYSA-N 472.324 6.011 30 1 JKEF C[N+]1(CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CCCC1 64277736 BOLCLYGRTLXBTG-ZQIDGUAPSA-O 496.050 5.935 30 1 JKEF N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)c3cc4ccccc4[nH]3)ccc12 66259645 IADWHJRIDSOMBR-UHFFFAOYSA-N 482.341 6.346 30 1 JKEF CC(C)c1ccc(S(=O)(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1 73196286 CKNPIJJLGWLGDG-UHFFFAOYSA-N 492.600 7.036 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cccc(Cl)c2)cc1 82151162 FFONNTQEKAVOLN-DSBBEBOLSA-N 460.957 6.832 30 1 JKEF C=C1[C@@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@]12C 95912312 DQSFRPADJLYFFS-TTXSOCKWSA-N 470.694 5.655 30 1 JKEF biogenic,in-vitro COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccco2)cc1 96176585 RZQQZPCWJWRZAP-DEOSSOPVSA-N 461.514 5.097 30 1 JKEF COCc1ccccc1[C@H]1C(C(=O)CC2CCCC2)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176790 RZOIKYUKZSANGH-MHZLTWQESA-N 487.621 6.611 30 1 JKEF CC1=C2[C@H]3OC(=O)[C@]4(C[C@@H](c5cccc([N+](=O)[O-])c5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906685 NGNUZIGKYYDAOA-MOYXZHAHSA-N 486.524 5.014 30 1 JKEF CCCCCCCCNC(=S)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1 96933190 MMWKTIMGSLHDTH-VEILYXNESA-N 478.666 5.064 30 1 JKEF CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(C#N)cc2)CC1 103279512 ATQKJRVTNVFCFU-UHFFFAOYSA-N 490.607 5.072 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 104076852 HKNHFNNCWBXWGI-QVDHCRFMSA-N 489.634 5.453 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](C(=O)O)[C@]43C)[C@H]12 119313981 WLCHQSHZHFLMJH-DVBNNDFRSA-N 486.693 6.010 30 1 JKEF in-man CC(C)C[C@@H]1C2=C(Oc3cc(O)c(C(=O)CCc4ccccc4)c(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 169328400 QDBLNRIWBNZQQK-SFHVURJKSA-N 490.596 5.894 30 1 JKEF CC[C@@]1(c2ccccc2)CC(=O)C([C@@H]2C[C@@H](c3ccc(OC)cc3)Cc3ccccc32)=C(O)O1 169361594 PFSGBNUSFCAXMS-WCUBMSFQSA-N 454.566 6.573 30 1 JKEF CCOC1CCC2(CC1)Cc1ccc(-c3cc(C#N)cc(C(F)F)c3)cc1[C@]21N=C(C)C(N)=N1 169708852 WPIVAKLBMCTDCK-IOQAHRNWSA-N 462.544 5.669 30 1 JKEF C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C 253928433 GKQMMZUXYRXFOH-YWPYDMAGSA-N 456.711 6.725 30 1 JKEF in-vitro CC(=O)NC[C@]1(C)CCC[C@]2(C)c3cc(/N=C/c4cc(O)ccc4O)c(C(C)C)cc3CC[C@H]21 299839653 ZDJIQOTZNGZVRR-AZZXRWNPSA-N 462.634 6.118 30 1 JKEF CCCCCCCCCCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 299860652 JMPHKCZAMKYHQT-UFSUQUSASA-N 457.658 7.486 30 1 JKEF CCCCCCCCOc1cc2nc([C@H](C)Sc3ncccn3)[nH]c2cc1Br 586962977 VWKRPQOJMNQJLV-HNNXBMFYSA-N 463.445 6.708 30 1 JKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@@H]4[C@H]3CC[C@@]21C)-c1ccccc1C7=O 587205970 FTVDBMRWIJTWML-CVPXQIHSSA-N 485.627 6.603 30 1 JKEF CCCCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2ccc(O)c(CCC)c2O1 587471535 SUDRZXDOBHCXJD-KDYSTLNUSA-N 473.610 5.011 30 1 JKEF CCCCCCCCCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587596420 OMYFOIBHYURPCO-OFSOJUDTSA-N 474.597 7.615 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(F)cc2)(C(F)(F)C(F)(F)F)N1 587708827 FBEWDERSCZNOCR-MLCYQJTMSA-N 498.236 5.927 30 1 JKEF Cc1ccc(C)n1-c1ccsc1[C@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587841656 BUGMGKVJXJBTBQ-MCMMXHMISA-N 458.400 5.749 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)c2cccnc2Cl)cc1 587886732 WQDCSBNJQCZUCG-UHFFFAOYSA-N 472.759 5.005 30 1 JKEF C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccc(F)cc1F 653793011 RDSWLPZCLDNNGF-GDOKVMMWSA-N 499.953 5.044 30 1 JKEF N#CC[C@]1(c2ccc(Br)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959070 PNHWNAKMIBGYLB-OAQYLSRUSA-N 465.313 5.277 30 1 JKEF N#Cc1cccc([C@@]2(Cc3ccccc3Br)c3ccc(F)cc3C[C@@H]3CCCN32)c1 963102373 KAPCCHJZEDXXAL-OZXSUGGESA-N 461.378 5.967 30 1 JKEF Cc1nn(-c2ccc(Br)cc2)c(C)c1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188315 AMCTYFZSFBUHLC-XCZPVHLTSA-N 497.440 6.464 30 1 JKEF CC(C)(C[C@]1(c2ccc(Cl)s2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1)C(=O)O 963194213 SWFBBBJGLBHVBZ-HFZDXXHNSA-N 465.018 6.269 30 1 JKEF CCCN1[C@H](C)Cc2ccccc2[C@]1(c1ccc(Br)cc1)c1cc2cc(C#N)ccc2o1 963238087 HMOJAGRUHHEAMF-WHLCRQNOSA-N 485.425 7.015 30 1 JKEF CCCCCCCCn1c(-c2ccc(-c3ccc(C)cc3)cc2)nc2cc(C(=O)OCC)ccc21 1857642015 VBDNDDPYCVFJBW-UHFFFAOYSA-N 468.641 8.216 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC1=C(C(=O)OC)[C@@H](c2cccc(O)c2)NC(=O)N1 1857771626 VCGOEPZUUBGBSZ-KDFWIBFYSA-N 484.681 7.211 30 1 JKEF CCCCCCC=CCCC[C@@H]1C=C[C@H](Cc2ccccc2)[C@H]([C@H](C(=O)O)[C@@H](C)O)[C@@H]1CCN 2356308396 QAWAOKXYJYQSJP-LMRNRNCFSA-N 469.710 6.391 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=C[C@]3(OC)C(=C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O 2356336950 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C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@@H]2C(=C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)[C@]1(C)CCC(=O)OC 2356532205 UCRMFRXIRGKEPT-RZZKPMGVSA-N 470.738 7.654 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 2356572745 MVIRREHRVZLANQ-KAVBRUDUSA-N 482.749 7.488 30 1 JKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C(=CC(=O)O[C@]3(C)CC[C@H](O)CC3=O)C(=O)CC[C@@]21C 2356611073 HTXUAQKMNHGMFH-ZYALKBBCSA-N 458.639 5.208 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C)[C@H]1CC3=O)[C@H](C)C(=O)OC 2356636335 DVWMQGAGJCMGQF-LNWZNXFVSA-N 484.677 5.456 30 1 JKEF C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@@H]2C(C)=CC[C@@H]3C(=C)[C@H](C(=O)O)CC[C@@]32C)[C@]1(C)CCC(=O)O 2356682103 NEULYSAPCBXJEG-CHMSJFMISA-N 468.678 7.436 30 1 JKEF C=C1C=C(C)[C@H](C)[C@@H]2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@@H](O)[C@]12C 2356759845 CNKHWTIOFSWRHP-DEROIORZSA-N 454.739 7.162 30 1 JKEF 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5.511 30 1 JKEF CCCCCCCCCCCCCCOC(=O)O[C@H](C[N+]12CCC(CC1)CC2)CP(=O)(O)O 43273796 IRUGETGLOISWIJ-MYIFBMMKSA-O 490.642 6.018 30 1 JKEF Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2-c2ccccc2)c1-c1ccccc1 71296356 DIYUDJTUIZEVQD-UHFFFAOYSA-N 462.553 5.317 30 1 JKEF CCCCN(CCCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cccc4O[C@]123 95590982 AKMLVNWGCVAXDQ-PPEWBSKWSA-N 493.644 5.105 30 1 JKEF C=C(C)[C@@H]1CCC(=C)[C@]2(O)CC[C@]3(C)[C@H](CC(C)C)c4c(O)c(C=O)c(O)c(C=O)c4O[C@H]3[C@H]12 96085426 HJUVXYVQIXPSJI-ICRWQPCKSA-N 468.590 5.303 30 1 JKEF in-vitro COCCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176840 FDERYOKLMXGEDQ-VWLOTQADSA-N 491.609 5.956 30 1 JKEF CCCCCCCCCCCCCOc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 98083008 NBTQMNKSAXPYAO-AREMUKBSSA-N 457.605 8.173 30 1 JKEF N#Cc1c(N)nc(SCc2csc(-c3ccccc3Cl)n2)nc1-c1ccc2c(c1)OCO2 169312317 LCLVYMVXYKMJJX-UHFFFAOYSA-N 479.974 5.395 30 1 JKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1Cc1c(C)ccc(C(=O)OC)c1C(=O)OC 169335951 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HTXUAQKMNHGMFH-WABWTHPHSA-N 458.639 5.208 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 2356713578 MOZMVGXZVURGMV-SXBNKOQXSA-N 484.677 5.592 30 1 JKEF CC(=C[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 2356728859 WCPRSKXCWMBEHO-DTVZROHNSA-N 484.677 5.902 30 1 JKEF N#Cc1c(NC(=O)CSc2ncc(-c3ccccc3)n2C[C@@H]2CCCO2)sc2c1CCCC2 892074 NJUSHQBBUCHOSW-SFHVURJKSA-N 478.643 5.272 30 3 JKEF aggregator COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5cc[nH]c5c4)ccc3n2C)c1 36388946 XSCLRWDWKSIRHI-UHFFFAOYSA-N 488.612 7.472 30 3 JKEF C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 61948710 RHHDOPOBWMUHDL-VHQGVBKVSA-N 458.727 6.709 30 3 JKEF C=C[C@@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N 61949597 HPHGDQLHKBHUFV-AOYPEHQESA-N 497.576 5.035 30 3 JKEF CCCCCCCC[C@H](c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 14263824 RIYJULMTPHMTNI-AREMUKBSSA-N 486.722 7.877 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(C)C)cc1 20190512 XQTHWNUNZUAEFR-PJPWXIPMSA-N 485.646 5.560 30 1 JKEF O=S(=O)(/N=C(\O)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1)c1ccccc1 34717730 BOIBQVNKABTFSY-UHFFFAOYSA-N 458.461 5.402 30 1 JKEF C[C@H](CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2cccc(Cl)c2Cl)c(Cl)c1 34802671 BHALMVWDBADOJP-SECBINFHSA-N 487.796 5.431 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCCC 85661568 PQOVJTQCPQRHKK-ROJLCIKYSA-N 482.878 10.671 30 1 JKEF endogenous,in-man CC/C(C)=C\C[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(C)C(=O)[C@@]1(C(=O)[C@@H](C)CC)C(=O)C1=C2OC(C)(C)C=C1 95914191 KWKZJCILHTXAQD-ZEFSTNIFSA-N 494.716 7.494 30 1 JKEF biogenic,in-vitro C=C1CC[C@H]([C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 100784290 OOAOETHJYYAVCC-JCMXEXDNSA-N 472.622 5.718 30 1 JKEF endogenous,in-man CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc(Cl)nc2)[C@@]13C(=O)O 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30 1 JKEF CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 44157098 OFDKSCAZUXKBPX-AZGAKELHSA-N 461.716 6.166 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O 62240035 NNZVKPZICXRDJI-UHFFFAOYSA-N 464.863 11.908 30 1 JKEF biogenic,in-vitro C=C1C[C@@]2(CC[C@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1 85547135 NHNOCGSGIZJTQH-SYPGAPIOSA-N 470.738 6.949 30 1 JKEF biogenic,in-vitro CC1=C2[C@H]3OC(=O)[C@]4(C[C@H](c5cccc([N+](=O)[O-])c5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906683 NGNUZIGKYYDAOA-MBIBXDEXSA-N 486.524 5.014 30 1 JKEF Cc1ccc(C(=O)/C=C/C2=C/C(=C/NC(C)(C)C)C(=O)c3ccc4c(C)cc(=O)oc4c32)c(C)c1 102419216 YAQYHMSXXHUYHS-GTMSFJRYSA-N 467.565 6.009 30 1 JKEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1cc(Cl)ccc1Cl 103296154 XMPRGWQOCMBPNS-SOFGYWHQSA-N 462.373 5.634 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC=C(C)C(=O)O5)CC[C@@]24C)C[C@@]13CCC(=O)O 103585815 RRSQKAFYPICCAZ-ONFXJKIZSA-N 468.678 6.944 30 1 JKEF 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C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@]4(C)C3=CC[C@]12C 255193988 AKTRXEZFQKELHL-YCMPDUMTSA-N 456.755 7.960 30 1 JKEF COC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2=O 299807224 KTAWXHIKWROFPR-JSRCSRSYSA-N 498.704 5.680 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2cc1Br 586898105 LYGSFJMERGPWJY-UHFFFAOYSA-N 471.439 7.316 30 1 JKEF N#Cc1cc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2cc1C(F)(F)F 587167705 QQILIHNHPBNLJE-UHFFFAOYSA-N 466.441 5.122 30 1 JKEF CCCCCCCCCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357081 SLEBIHJONYKBIV-BHYZAODMSA-N 496.707 9.520 30 1 JKEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1c(-c3ccccc3)n(C)c3ccccc13)CC2=O 587470238 JNXBLSLYZMWIJL-GDLZYMKVSA-N 450.538 6.278 30 1 JKEF COc1cc2c(cc1OC)[C@]1(C=CC(=Nc3ccc(N(C)C)cc3)c3ccccc31)N(C)[C@@H](C)C2 962641293 ZTSVYMDITHTUPA-WENCNXQZSA-N 467.613 5.580 30 1 JKEF COc1ccc(Br)c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1F 963195500 OUWNIAVSULEOIC-HYBUGGRVSA-N 451.339 5.809 30 1 JKEF CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OCCN3CC[C@@H](C#N)C3)cc2)Oc2ccc(O)cc21 1857551971 GBGBYTUKANTAHB-AFJIDDCJSA-N 468.553 5.386 30 1 JKEF N#Cc1ccc(OCCCCN2CCC([C@]3(C4CCCC4)NCCc4ccccc43)CC2)cc1 1857597491 ZUHLVCWHTWLFOX-PMERELPUSA-N 457.662 5.661 30 1 JKEF C=C(CC(=O)Nc1ccc(F)cc1Br)C(=O)Nc1ccc(F)cc1Br 1857612116 HOQOZDDJVCGOLQ-UHFFFAOYSA-N 474.099 5.013 30 1 JKEF COc1ccc(S(=O)(=O)n2cc(Cl)c3cccc(-c4ccc(C#N)c(F)c4)c32)cc1OC 1857760955 NLSCQUYBYDTNOO-UHFFFAOYSA-N 470.909 5.227 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@@H]6C[C@H](NC)[C@H](O)C[C@@H]6[C@H]5[C@]4(C)N3)=CC(C)=C2C1 2356353042 GZXQUDBDJKYEFD-MUZBDPIESA-N 478.765 6.157 30 1 JKEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CCC1=C(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)CC[C@]12C 2356419277 MGVFDWIGIYHFIO-IJMQWAPFSA-N 454.695 6.837 30 1 JKEF COC(=O)C(C)=C(C(=O)c1cc(C(C)C)ccc1C)c1cc(C)c2cc(C(C)C)ccc(C)c1-2 2356482114 FXQUVBUSJLMEOX-UHFFFAOYSA-N 456.626 7.793 30 1 JKEF C=C(CC(=O)OC)C(=O)C[C@]1(C)[C@H](C)[C@H](O)[C@H](OC(=O)C=Cc2ccccc2)[C@@]2(C)C(C)=CCC[C@@H]12 2356496232 GNIIZEDYOFXUJV-VOSNATJDSA-N 494.628 5.070 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C[C@@]1(C)CCC[C@@]1(C)C(=O)C=CC(C)(C)O 2356655676 KKCZRODZKAGQFG-IZLXSDGUSA-N 456.623 5.640 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC(=O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 2356872043 YOCKFMNXVHNRLA-SPLHTCLVSA-N 454.695 6.837 30 1 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccc(C)o2)C[C@@]2(C(=O)OC)CCCCC=C12 95567908 SMPIOBLLFFQVAS-DFHRPNOPSA-N 486.653 5.421 30 3 JKEF CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/C/N=C(\S)NCCc1ccccc1)CO 3931569 NXHKCXNLKQBABC-SOHQVJMFSA-N 468.751 7.223 30 1 JKEF C#C[C@H](O)CCCCCCCCC#CC(=O)CCC(=O)C#CCCCCCCCC[C@@H](O)C#C 14769215 OLEZVZGDQQDIQF-NSOVKSMOSA-N 466.662 5.141 30 1 JKEF biogenic CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2ccc(C)cc2)c2ccccc2)n1 36331361 XQBMGPKCZJQHBI-SANMLTNESA-N 461.654 6.422 30 1 JKEF C=C1C[C@@H]2C(=CC[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)O)[C@H]12 38852598 BBMSARKIPIKXRC-QGKAXETNSA-N 496.732 7.747 30 1 JKEF COC(=O)[C@@]1(C)C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4[C@@]3(C)CC[C@@]2(C)[C@H](O)C1 38877016 FCLVVMYYLOUUBE-ZAJOBMQLSA-N 480.645 5.757 30 1 JKEF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CC=C(C#Cc2ccccc2)CC1 40940287 YDCWHOYYMICCQD-XIFFEERXSA-N 490.691 7.106 30 1 JKEF in-vitro CCCCCCCCCCCCCCCCN(C(C)=O)c1ccc(C(=O)OC[C@H](O)CO)cc1 43663910 MUGVCWRCNDBIHP-HHHXNRCGSA-N 477.686 6.031 30 1 JKEF CC(C)c1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 45334435 CIBISGITUNWBSU-UHFFFAOYSA-N 466.629 5.642 30 1 JKEF Cc1ccc(/C(=N/O)N2CCN(c3ccccc3)CC2)c(Oc2cc(Cl)ccc2Cl)n1 72184962 QELPYSYOZKMPQE-QYQHSDTDSA-N 457.361 5.447 30 1 JKEF CC(C)(C)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)Sc1ccc(F)cc1)C(=O)NC1(C#N)CC1 82065764 CSYVJWOWWJCPGZ-SFTDATJTSA-N 493.570 5.958 30 1 JKEF COc1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2c(-c3ccc(F)cc3)nc3c(C)cccn23)c1C#N 95587460 WKFIISQHJUBPJQ-UHFFFAOYSA-N 479.471 5.966 30 1 JKEF CC1=C(C/C=C(\C)CCC[C@@H](C)CC[C@@H](C)CCCCC(C)C)C(=O)c2ccccc2C1=O 238739967 SHUZOJHMOBOZST-UDCSOKOMSA-N 450.707 9.158 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)OC)CC[C@@]24C)C[C@]13CCC(=O)O 238749841 IVXMRCQSVUIHRC-YAPQMYKGSA-N 484.721 7.582 30 1 JKEF Fc1ccc(O[C@@H](c2ccccc2)c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1F 587151639 SHSNJSZNSODEJC-IBGZPJMESA-N 472.335 7.047 30 1 JKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2[nH]c(C=NOCc3ccccc3)nc12 587189703 FIYOUPRZDAHSCY-UHFFFAOYSA-N 456.399 5.524 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(OC)=CC(=O)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587444984 YHPYUHDRJMFWGY-GTNJKRJXSA-N 468.590 5.401 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(-c3ccccc3OC(C)C)cc(C(=O)O)c2c1 587909115 QQHUIDIZTMKWGI-UHFFFAOYSA-N 471.940 6.449 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C/c3cccc(C)c3)cc(C(=O)O)c2c1 587909145 QXZHIVDFFBGKPF-YRNVUSSQSA-N 453.925 6.474 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(CN3CCOCC3)cc2[nH]1 587965196 PGINDWQQIFHOHT-AFIJIGPXSA-N 491.720 6.332 30 1 JKEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCc1ccccc1SC)c1ccccc1C#N 963604058 DPWQJAOLNNJMKG-GDJIYFAZSA-N 458.627 5.708 30 1 JKEF C=C([C@@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 2356308478 VWEHHIHNZFXYIU-PFUUFERSSA-N 460.699 5.145 30 1 JKEF CO[C@H]1OCC[C@H]1[C@@H]1CC=C2[C@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C 2356580812 AVHQACOEJHCDEU-ULJMMCGBSA-N 470.650 5.487 30 1 JKEF CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356821960 FLQLPGKGGIZMCO-CLFBJZRYSA-N 496.608 6.231 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)C[C@H](CCO)[C@@H]3CC=C[C@]4([C@@H]1C4(C)C)[C@@]23C 2356829776 JBUSJVVAYAIOQG-UMMVISLNSA-N 475.717 6.296 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cccc2ccccc12)c1ccc(C#N)nc1 13489590 SLDJKNOZEFXLPZ-LJAQVGFWSA-N 455.521 5.685 30 1 JKEF CCCCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1 34801596 SKAIYDIZVHALMK-UHFFFAOYSA-N 469.676 6.541 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1C(F)F 34804747 JHEXIWJRXZGBMA-AFLZJIMUSA-N 494.707 7.384 30 1 JKEF in-vivo CCCCCCCCCCCCn1nnc(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 36331011 QQCBPDUYZUKFPM-UHFFFAOYSA-N 469.718 7.412 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C#CCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791835 NZVVDVWTKZQJLY-UTYBNXLZSA-N 454.695 6.098 30 1 JKEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc(C#N)cc2)C1 82159544 WMZASVVBKBDIAW-RTWAWAEBSA-N 483.616 5.329 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ncccc2Cl)cc1 95580715 FSHBJVFLBWTUDY-UHFFFAOYSA-N 468.947 5.323 30 1 JKEF COc1ccc(C(=O)C[n+]2cn([C@@H](c3ccccc3)c3cc4ccccc4o3)c3ccccc32)cc1 95587551 BQYUPJRCSVMNFX-HKBQPEDESA-N 473.552 6.204 30 1 JKEF CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCCCO 96176718 QIFNCCXNCJTZSK-SANMLTNESA-N 491.609 5.692 30 1 JKEF COc1ccc(C(=O)/C=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)c(O)c1 96921671 YCBDQICRORIZJY-DHZHZOJOSA-N 469.331 5.647 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccccc1Cl)=C1\C(=O)O[C@H](CO)C1=O 101515296 LMHWQIYQRWPTSH-NPJIAGGLSA-N 492.100 6.652 30 1 JKEF Cc1cc2[nH]c3c(C#N)c(-c4ccccc4)c(/C=N/c4cccc(C(F)(F)F)c4)c(=O)n3c2cc1C 102946361 GTTZAKAYWXXNQW-ROPCREHHSA-N 484.481 6.706 30 1 JKEF O=S(=O)(c1ccccc1)N(CCC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 103248827 NWTYFLRUSJRXDL-UHFFFAOYSA-N 495.363 5.147 30 1 JKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 104072377 QXSBUTQRUGXUAM-VLBGROSNSA-N 461.986 6.232 30 1 JKEF O=C(O)c1ccc(NC(=O)c2ccc(C(F)(F)C(F)(F)F)cc2Oc2ccc(F)cc2F)cc1 143197394 LLGVNUHNAGGBMF-UHFFFAOYSA-N 487.327 6.362 30 1 JKEF O=C(O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721299 TUTWEBBAPHBNAL-BFFRAMDSSA-N 453.542 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C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)Nc1cccc(Br)c1 1772650308 BRWHOQSLBMONPJ-WKGMFPAASA-N 458.484 7.913 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@@]1(C)CC(=O)[C@@H](C(C)(C)O)O1 2356331702 NOLBKOFZJOKNIL-XCZPVHLTSA-N 472.622 5.161 30 1 JKEF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356396275 GIXYZTICWOZDSG-JICAUGBMSA-N 454.695 6.693 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356471523 QUAWYIIHZMIVHH-SJGZDVAYSA-N 484.721 6.659 30 1 JKEF COC(=O)CCC[C@H]1CC[C@@H](C#CC=CCCCCCCC=C(Br)Br)O1 2356506068 AIIDCWNEJSWFIC-MOPGFXCFSA-N 490.276 6.409 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C(=O)O)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356541294 INZNDYMBKAHLKV-UAPUUCSYSA-N 472.710 6.060 30 1 JKEF CC[C@]12O[C@@H]([C@H](C)[C@@H]3CC[C@H]4[C@H]5[C@H](CC[C@@]43C)[C@@]3(C)C=CC(=O)C=C3C[C@H]5O)C[C@@](C)(O1)C(C)(C)O2 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XUDDYEODDHSOML-AUOUSCGPSA-N 494.591 7.189 30 1 JKEF COC(=O)c1cccc(CO[C@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)c1 28358500 FWFLHVYHVXAPTN-HHHXNRCGSA-N 451.526 5.360 30 1 JKEF Cc1ccc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)n3CC(=O)N=C(N)N)ccc2c1 29040071 SJVLEBCBDKRVSR-UHFFFAOYSA-N 450.464 5.103 30 1 JKEF C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1 29134838 XDQKQYSCUFUHHC-UKMVELPCSA-N 477.667 5.117 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 36349748 YGFFDGGBXABQNE-RUZDIDTESA-N 489.741 9.638 30 1 JKEF C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@H](C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1 36772595 JKMJQRRLCJXPOK-CHWSQXEVSA-N 471.405 5.122 30 1 JKEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2ncco2)cc1 38577668 INEVLYSQGADGGJ-UHFFFAOYSA-N 490.603 5.252 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCCN 59725672 CDONWGCJDDHTLP-DJYGDJEFSA-N 465.612 5.494 30 1 JKEF C[C@]12CCC[C@@](C)(CNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)[C@H]1CCc1ccccc12 82051205 LNEIWVXRJNLQAM-QXQJLZQUSA-N 491.716 5.814 30 1 JKEF CCCCCCCC(=O)CC(=O)c1ccc2c(Cc3ccc4ccccc4c3)c(O)c(OC)cc2c1 85630756 IWKJXMYVMNWVRJ-UHFFFAOYSA-N 482.620 7.800 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCOC(=O)CCCCCCCC[C@H](C)CCCCCC 169622285 OIWZXPSKICMQGJ-SSEXGKCCSA-N 466.835 10.958 30 1 JKEF CCCCc1cc(=O)oc2cc(OCc3nc4cc(C#N)cc(Br)c4[nH]3)ccc12 586918463 LJPKHTDELLENPK-UHFFFAOYSA-N 452.308 5.225 30 1 JKEF Fc1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c(F)c1F 586975118 APEBRNYLSZDCCX-UHFFFAOYSA-N 479.687 6.509 30 1 JKEF Fc1cc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2cc1C(F)(F)F 587119867 JQVRKEGOASKCFZ-UHFFFAOYSA-N 465.332 6.116 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(C(F)(F)F)c1Cl 587892795 MXDJAXNQBUKACB-UHFFFAOYSA-N 499.541 6.139 30 1 JKEF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(C#N)cc3O[C@H](C)C(F)(F)F)c12 1772654545 RQMHVDVGZBQAAL-CYBMUJFWSA-N 463.485 5.242 30 1 JKEF CC(C)=CCC1=C(O)c2c(occ(-c3ccc(O)cc3O)c2=O)C(CC=C(C)C)(CC=C(C)C)C1=O 1857760088 NLOTYHQAZKEJEX-UHFFFAOYSA-N 490.596 6.877 30 1 JKEF COC1=Cc2cn([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)c3ccc(-c4ccccc4)c(c23)C1=O 1857766213 SXSMDYAOGXUVLK-DEOSSOPVSA-N 490.515 5.202 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC(=O)[C@]5(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C)C(C)C 2356362911 FXXOUROCJKYOGO-CVMBNEKSSA-N 486.693 5.487 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@]2(C)[C@H](C(C)C)CC[C@@H]2[C@@]1(C)CC3 2356401725 NBQILXAQDYJQIE-FWYMZJNFSA-N 482.749 7.919 30 1 JKEF CC(C)=CCC1=CC(=C(O)C=Cc2ccc(O)cc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O 2356575267 HBTGYTAWTFVIRO-UHFFFAOYSA-N 460.614 7.351 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C)CC(=O)O[C@@H](CO)COC(=O)C(C)=CC 2356615676 KZFNEPWJRDGYJJ-VNFJLWAKSA-N 462.671 6.005 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C=NO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=NO)CC[C@@]34C)[C@@H]12 2356732294 LCYUMJIXWCZITH-XVCZCDOQSA-N 468.726 7.934 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@]3(O)[C@@H](O)C[C@@]21C)C(C)C 2356799153 UBRLQAACJWUAJE-VPGWFSPESA-N 488.709 5.182 30 1 JKEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1CCc1ccc(Br)cc1 13817143 TVBBILHEBVOBCH-RUZDIDTESA-N 486.406 5.055 30 3 JKEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1 26642463 STPPVJHFCUPUSB-XXCLASABSA-N 495.107 6.141 30 1 JKEF COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@@H]1C(=O)C=C3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 27419182 MQHWTRKAIGLMSB-XFGRRAPFSA-N 480.689 6.485 30 1 JKEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(CC=C(C)C)ccc2c1/C=C1\NC(=O)[C@@H](C)NC1=O 38514953 RERRWNNFPWXUTC-VKINRBECSA-N 459.634 5.624 30 1 JKEF Cc1ccsc1[C@@H](C#N)NC(=O)[C@H](Cc1c(F)cccc1F)NC(=O)c1ccc(C(C)(C)C)cc1 82065281 ILXJEQOQVOYNBK-XZOQPEGZSA-N 495.595 5.354 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(Cl)cc1 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C=CCCCCC(=O)OCC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]32C(=O)O 169372830 UCNATDCEWGIXJB-SEGANXMNSA-N 456.623 5.591 30 1 JKEF CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]45O[C@@]4(CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C)C[C@]3(C)CC[C@H]2C1(C)C 238761889 KXYFBHNGKKOKLF-ZKRZMYISSA-N 472.754 7.149 30 1 JKEF C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C 255204933 CZGYKNXFDCANHD-LMWRAMMPSA-N 476.742 5.471 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]3CC[C@]21C 255282866 YAEIPGASNIIPBB-VUHFNLFISA-N 456.711 7.090 30 1 JKEF CC(C)Cn1c(SCc2nc3ccc(C#N)cc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965109 KVPGTGIXZLFZBL-UHFFFAOYSA-N 457.390 5.948 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573497 YTUOKRJLIYHBRF-HOMRVSDPSA-N 475.544 6.341 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2cccc(C(F)(F)F)c2)(C(F)(F)F)N1 587712643 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C=C(C)[C@H]1[C@H](O)C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(=C)C)CC[C@@]43C)[C@H]12 2356610931 CMBZCUVUDFRKAG-ZPZNDFRBSA-N 456.711 7.256 30 1 JKEF C=C[C@]1(C)C[C@@H]2OC(=O)C(CC[C@@H]3C(=O)O[C@@H]4C[C@](C)(C=C)[C@H](C(=C)C)C[C@@H]34)=C2C[C@H]1C(=C)C 2356694292 YSSIFGYDZGBFIH-IRWJWCAHSA-N 464.646 6.503 30 1 JKEF CCCCCC(=O)CC(=O)C1=Cc2cc(c(O)c(OC)c2)Cc2cc3ccccc3cc2CC#C1 2356744913 PBUSOBIPPIUYOI-UHFFFAOYSA-N 466.577 6.196 30 1 JKEF N#Cc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2Cc2ccccc2C(F)(F)F)cc1 95571305 FADSBIOMVCXFBS-UHFFFAOYSA-N 479.811 7.155 30 3 JKEF CN(C)CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 13821770 VRVDBEGFLVTWMH-XMMPIXPASA-N 476.132 5.952 30 1 JKEF COCCOc1cc2c(cc1C#N)[C@H]1CC[C@@]3(C)[C@H](CC[C@@]34CCC(C)(C)C(=O)O4)[C@H]1CC2 14963875 DBERIEFIHOJVNL-ROQVSYCFSA-N 451.607 5.542 30 1 JKEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(Cc4ccccc4)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403885 HMRDIUPRZAHDHF-MGHDMHNCSA-N 462.678 5.682 30 1 JKEF 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30 1 JKEF C[C@H]1[C@@H]2C[C@@H](C[C@H]1NC(=O)c1cnc(N3C[C@H](C)C[C@@H](C)C3)nc1-c1ccc(C#N)cc1)C2(C)C 105181274 GBBJSMMNNIXLMV-TUIGDANBSA-N 471.649 5.298 30 1 JKEF C=C1CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 238755731 MEAUGBBALJFYPA-SGBLTFEXSA-N 468.766 9.050 30 1 JKEF C=C1C=C(C)[C@@H](C)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]12C 255202783 CNKHWTIOFSWRHP-UWKOFMBESA-N 454.739 7.162 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@@]23C)[C@]1(C)CCC(=O)O 257496869 NTFLZJIEKFOVHF-UBZPEZATSA-N 470.694 7.494 30 1 JKEF endogenous,in-man C#CCN(Cc1nc2cc(Br)cnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190193 HXIZMTASAVVONE-UHFFFAOYSA-N 487.357 5.105 30 1 JKEF CC(C)(C)OC(=O)N1CCC([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 587344215 LSJUTHBAKAEYFD-HOFKKMOUSA-N 480.536 5.190 30 1 JKEF C=CCCOc1cc(Br)ccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587679116 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C=C(C)[C@@H]1CC[C@]2(C(=O)NO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 1857564073 AOVGWOQXOOYRBC-SUXCAEKLSA-N 494.720 6.851 30 1 JKEF C/C(=N/c1nnc(Cc2c[nH]c3ccccc23)s1)c1cc2cc(Br)ccc2oc1=O 1857636523 YXZFMHOZKHGAEF-ROTLSHHCSA-N 479.359 5.620 30 1 JKEF O=C(Nc1ccc(Cl)cc1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 1857651007 NPNBGCJWSNGMAV-LICLKQGHSA-N 491.930 6.264 30 1 JKEF CCCCCCCCCCC(=O)Oc1ccc2c(c1)O[C@@H](c1ccc(O)cc1)C(OC[C@@H](O)CN)=C2 2356486214 JWTNSBRVORZUSG-OUTSHDOLSA-N 497.632 5.639 30 1 JKEF C=C(C)[C@@H](O)CCC(=CCCC(C)=CCCC(C)=CCc1cc(C(=O)O)cc(O)c1O)C(=O)O 2356516188 ORYKFAZUHJGRGA-QHCPKHFHSA-N 472.578 5.520 30 1 JKEF CC1=C(C)[C@]2(C[C@H](C)[C@@H]3[C@H](C[C@]4(C)C5=C(CC[C@]34C)[C@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@H]3CC5)O2)OC1=O 2356568394 AIIFPMZCMGTNMA-ZUUNDLFQSA-N 496.688 5.900 30 1 JKEF CC(C)=CC[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 2356632842 IJDKSGMUNLLABQ-BONBVCJESA-N 456.711 6.629 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(C)CC[C@H]([C@H](C)Cc5cc(C)co5)[C@]4(C)CC[C@]34C[C@@]4(CCC(=O)O)[C@@H]12 2356658105 GHKXTBCFVSTLGB-YYMZSRCGSA-N 480.645 6.342 30 1 JKEF CCCCCC[C@H](C)C(O)=C1C(=O)N(C)[C@]2(Oc3cc(O)c(C)c4c3[C@H](O[C@H](C)[C@H]4C)[C@@H]2C)C1=O 2356661159 ZSHBBKRYHWCVLN-DJNBFVNMSA-N 485.621 5.448 30 1 JKEF CC(=CC=C[C@H](C)[C@]1(C)C[C@@H]2O[C@]23[C@]1(C)CCC(=O)[C@@]31CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C)C(=O)O 2356667887 UONZCNGOTPYRMX-UWBQUUNPSA-N 484.677 5.710 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4[C@@H](C(C)(C)O)CC[C@@]4(C)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2356670413 OJFLQTYBOGSXCL-GJBWUEOCSA-N 458.727 7.480 30 1 JKEF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(=C(O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C 2356845613 OGQSCKVJUCZPJK-XGRNEIIUSA-N 490.772 9.256 30 1 JKEF C=CCN(C)CCCCCCOc1ccc2c(c1)CON=C2c1ccc(Br)cc1 13519703 TVHRUPHGYCIASC-UHFFFAOYSA-N 457.412 5.789 30 1 JKEF COc1ccc(Cl)cc1/N=C(\O)[C@H]1C[C@H](CCC(=N)O)N[C@@]12C(O)=Nc1c(C)cc(Cl)cc12 15973271 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C[C@@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587186979 BVHLFCHAPRCPGU-AWEZNQCLSA-N 470.476 5.677 30 1 JKEF CCCCCCCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)N[C@H]1CCOC1=O 587625261 DTXWMBARCUKDTM-HNNXBMFYSA-N 478.433 5.764 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(CC#N)[nH]2)(C(Cl)(Cl)Cl)N1 587681299 KHXPOQPRPCZSLK-JDNHERCYSA-N 465.581 5.130 30 1 JKEF N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)cc(-c2ccco2)c1O 587935644 OUDGKUBEPYVTPV-UHFFFAOYSA-N 458.493 5.199 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587960176 OMNYCVXYNFUUTK-KTKRTIGZSA-N 473.677 9.361 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCc1ccc(Cl)cc1)c1ccc(F)cc1F 963208416 SZSSYACTRZHRSR-IOWSJCHKSA-N 499.004 7.618 30 1 JKEF CCCCCCCCCCC[C@@H](c1ccc(C(C)(C)C)cc1)c1c(O)c2ccccc2oc1=O 1772624091 QESZYKZLBGZZKX-VWLOTQADSA-N 462.674 8.849 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=NO)CC[C@@]34C)[C@@H]12 2356605216 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C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40576568 UIDNAJUTYREVSH-LMIQKKRZSA-N 476.705 6.368 30 1 JKEF CCCCCCCCCCCCCCC[C@H]1CC(=O)NCCCN(C)CCCCNCCCN1C 44387660 XPYNPQFOGVYWFK-LJAQVGFWSA-N 494.853 6.370 30 1 JKEF biogenic CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](O)[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)CCCCCC/C=C/[C@@H]1C 96914261 JDMVSJUEYMRPML-FMVXEURESA-N 462.671 5.773 30 1 JKEF COc1ccc([C@H]2CC(=NOC(=O)c3ccc(F)cc3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931376 QMKVAXVWSRPBBV-CLJLJLNGSA-N 462.521 5.564 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)N1C(=O)CS[C@H]1c1ccc(Cl)cc1 98083152 KTULVRTUTQOTAT-ZDQMOETHSA-N 478.142 8.478 30 1 JKEF CC(C)N(CCN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1)C(C)C 101086872 GWMONPFDEBTKAQ-WOEHHYBBSA-N 493.095 6.675 30 1 JKEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@](C)(C(=O)O)c1ccccc1 169704789 BLCNXQSQEUZBIC-MUUNZHRXSA-N 478.508 5.048 30 1 JKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]([C@H](C)CO)[C@@]4(CCC(=O)O4)C[C@H]3CC[C@]12C 205285118 FEYZTTLDISZHJX-MCVJSJSRSA-N 472.710 6.501 30 1 JKEF O=C1C(Cl)=C(NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)C(=O)c2ccccc21 299841169 YIHUNKHKTCXRQL-UHFFFAOYSA-N 480.395 5.688 30 1 JKEF CC(C)CCOc1ccc(Br)cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586981328 HXUFROUWNJOCBW-UHFFFAOYSA-N 452.274 6.308 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ncsc3-c3ccccc3)[nH]c2cc1Br 587027284 AEOUHFBXEBMWLZ-UHFFFAOYSA-N 484.463 7.855 30 1 JKEF Fc1c(Br)cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1F 587110237 POFDHOVVCNQWIM-UHFFFAOYSA-N 459.134 6.232 30 1 JKEF CCCCCCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351877 HNUJYSVXYBEDNE-PXJZQJOASA-N 454.626 8.350 30 1 JKEF CCCCCCCCCCCCC[C@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587478232 FJVIRLTYONISTF-JHOBJCJYSA-N 498.660 6.477 30 1 JKEF CCCCOc1ccc(C=Nc2ccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cc1 587503666 HMXTXFYGWAAXRQ-WJOKGBTCSA-N 467.609 7.376 30 1 JKEF 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JKEF Cc1ccc(O)c(C(=O)C[C@]2(c3ccccc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963202076 HMYHHVGMAKHQOS-NYDCQLBNSA-N 472.588 6.340 30 1 JKEF CCCCCCCCCCC[C@]1(c2ccnc(Cl)c2)NCCc2c(OC)ccc(Cl)c21 963269413 IYVAYBKKQWXADG-AREMUKBSSA-N 463.493 7.707 30 1 JKEF Cc1cccc2cc(/C=C3\CNC/C(=C\c4cc5cccc(C)c5nc4Cl)C3=O)c(Cl)nc12 1772606821 QLEJNAVSAZTNOM-XHQRYOPUSA-N 474.391 6.346 30 1 JKEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C2O)C1 1857548854 LVXMXPFAKOESBU-GOXVIRKJSA-N 498.704 7.251 30 1 JKEF C=C(CC(=O)Nc1ccc(F)cc1C(F)(F)F)C(=O)Nc1ccc(F)cc1C(F)(F)F 1857616827 RUCVHRKATUVYOJ-UHFFFAOYSA-N 452.301 5.526 30 1 JKEF CCCCCCC=CC[C@H](CCC[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O)CCC(C)C 2356351230 SIIGHVRVURJMRC-ZJRZZCDQSA-N 472.754 8.456 30 1 JKEF CC(=O)C=CC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 2356406326 SXRHEPGWQMFCLZ-WDURGNEZSA-N 458.683 5.066 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccco1 2356440592 IBTWFPWBAGAKIM-QBRNEFFTSA-N 467.606 5.120 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356444101 KLNFSIALEXSFON-NGIBADFASA-N 486.693 5.241 30 1 JKEF C=C[C@@H]1CN2CCc3c([nH]c4c(O)cccc34)[C@@H]2C[C@H]1C[C@@H]1c2[nH]c3ccccc3c2CCN1C 2356717892 GNMLDYMWGCDGFP-QLQXKZEOSA-N 466.629 5.695 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)C[C@]3(CCC[C@@H]3CO)[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356812761 BLXQJYNLQFIDMK-GMRDCQQWSA-N 491.760 6.766 30 1 JKEF CCOc1ccc(C/N=C(\O)c2cc(-c3ccc(Br)s3)nc3ccccc23)cc1OC 34858203 BUENJSWJFTZNGR-UHFFFAOYSA-N 497.414 6.638 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 39109921 QHYBXNFFNQEQSE-RMRUKSDVSA-N 486.693 5.385 30 1 JKEF CCCCCC(=O)O/N=C/[C@H]1C(C)=NN(c2ccc(Cl)cc2)[C@H]1Sc1ccc(F)cc1 40392792 DIHLVGBREQEGEU-RBTYBATMSA-N 461.990 6.519 30 1 JKEF O=C(Nc1nccs1)c1c(C(F)(F)C(F)(F)F)nc2c(C(F)(F)F)cccc2c1O 43676469 AYMVXSSIMLOUQH-UHFFFAOYSA-N 457.302 5.322 30 1 JKEF CCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1 66075473 TXDRYRHMHZAZRM-UHFFFAOYSA-N 493.783 8.143 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccc(Cl)cc2)o1 66252005 OFGWAYGJLDJWMQ-SWGQDTFXSA-N 462.889 5.579 30 1 JKEF COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 95592130 JOIZFKCFRGMAIM-WSOBQERESA-N 464.690 7.226 30 1 JKEF CCCCCCCCCCCCO/C(O)=N/S(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 96900303 RHTKSVFSODVWGL-UHFFFAOYSA-N 468.704 7.442 30 1 JKEF Cc1ccc(S(=O)(=O)/C(=C/c2ccc(C)s2)C(=O)c2ccc(Br)cc2)cc1 101636975 FEHMAJOXCNGSBO-DEDYPNTBSA-N 461.402 5.825 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@H](C)C[C@@H](C)C(=O)O 102180573 YDTQWDHOFAHJMF-DYIKCSJPSA-N 466.835 10.972 30 1 JKEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N 103199425 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587164326 RXBZOXLTFAINNC-HSZRJFAPSA-N 476.434 6.855 30 1 JKEF C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(c4cc5c6c(cccc6n4)CC5)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 587210340 PGCNJYMJTHZOIU-YMJMCQLESA-N 487.615 5.138 30 1 JKEF N#Cc1ccc([C@@]2(c3cccc(F)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336301 QAUKZNXTDMDGIF-XCZPVHLTSA-N 453.444 5.845 30 1 JKEF CCCCCCCCCCCCCC[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440091 ABXRJQAEUVMKAS-DLFZDVPBSA-N 462.674 8.429 30 1 JKEF O=C(c1c(-c2cccs2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)C(F)(F)F 587626518 WPXPNCIJEPZMSS-UHFFFAOYSA-N 481.286 7.314 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(F)(F)F)ccc2C(F)(F)F)N1 587716330 ZQHVPXPHKUVCRN-PWJLMRLQSA-N 456.199 6.249 30 1 JKEF COc1cc(-c2ccc(C#N)cc2)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587729969 DMTGMYVHTSFOQP-JBEBIEQOSA-N 451.339 5.759 30 1 JKEF Cc1cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1CCc1ccccc1 587749688 FCWNPLRRDSPNPB-MRDQGFSESA-N 480.425 5.941 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587797959 UCKKLMRBUCZRLC-KXXXHFJOSA-N 473.430 6.355 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@]4(C)N[C@H](C)Cc5ccc(F)c(Br)c54)[C@@H]3C[C@H]12 587837310 FPEUTMGBLXKUOC-WWZAOFOWSA-N 462.403 5.262 30 1 JKEF CSC1=C(SC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587846266 PUOYHDHFUOKGBL-WIUDPPPLSA-N 464.425 5.500 30 1 JKEF COCCSC1=C(C)C(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587848521 WYDONNUHZOCPHR-NPMABZOXSA-N 476.411 5.216 30 1 JKEF CCCCCCCCCCCCCCCC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587867411 DEJPXERCQIPOTE-UHFFFAOYSA-N 481.603 8.094 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(OC(F)(F)F)c1 587891573 KJDXRSARUSSOQH-UHFFFAOYSA-N 481.095 5.365 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1CNCc1ccccc1 587893532 WKEREONIXCECBS-UHFFFAOYSA-N 455.360 5.133 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(Nc2c(C(=O)O)cc3c(ncn3C)c2F)c(Cl)c1 587917780 QMENRGUGLBUQJC-UHFFFAOYSA-N 484.314 5.869 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587963483 XVPMEHGKLCQBTE-NDIHOMSCSA-N 472.029 7.061 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCc2ccccc2SC)(c2ccc(C#N)cc2)N1 962946195 KOVZPVGSWQJNIW-BTYSJIOQSA-N 451.639 6.562 30 1 JKEF C=C(C)[C@@]1(c2c[nH]c3ccccc23)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963150522 FZIBILVIZXOJDL-GDLZYMKVSA-N 467.569 5.286 30 1 JKEF N#CCCCCC[C@@]1(c2cccc(F)c2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816707 HDMXIRZNKXERRE-PMERELPUSA-N 467.588 6.749 30 1 JKEF O=C1[C@H](CCO)S/C(=N\N=C\c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1Cc1ccco1 1857608175 JEFPBQXOXBDNFK-KPFRVUFBSA-N 492.988 5.298 30 1 JKEF CCN1CCN(c2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3Cl)c2C#N)CC1 1857745412 JFOMOFJAZDHYGL-UHFFFAOYSA-N 471.819 6.389 30 1 JKEF CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(=CC(=Nc2ccccc2N)c2ccccc2)S1 2356316045 YRVRBZOQFIOMRP-UHFFFAOYSA-N 476.989 6.014 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@H]2C1(C)C)[C@]1(C)CC[C@]2(C)CCC(C)(C)C[C@H]2[C@]1(C)CC3 2356387552 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C=C1C=C2[C@@]34CC=C[C@@H]5C[C@@H](C[C@@H](CO)CC6=CCN=C6)C[C@@]25CC[C@@H]3CC=C[C@]42[C@@H]1C2(C)C 2356835045 KNQAXEXGHSZWEB-QXBUIJSUSA-N 455.686 6.853 30 1 JKEF CCCCCCCCCCCCCCCC[C@](C)(O)CCC1=C(C)[C@H](O)C(C)=C(C)[C@@H]1O 2356871907 YMKGGTFABPKDNE-ULNSLHSMSA-N 450.748 7.777 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@H]1[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3CC(=O)[C@H]12 263591363 XWVYLGXCGJYRQW-LWOZHRDNSA-N 499.651 5.135 30 3 JKEF COCCN1C(=O)c2ccccc2[C@H](/C(O)=N/c2cnc3ccccc3c2)[C@H]1c1c[nH]c2ccccc12 9560620 LOCPEHUJLZFEAF-WUFINQPMSA-N 490.563 5.931 30 1 JKEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@H](C(C)(C)C=C)[C@H](c1ccc(O)c(OC)c1)O3 13370118 IVPNQUAZPQHETD-OZXSUGGESA-N 492.568 6.073 30 1 JKEF biogenic CCCCCCCC[C@H](O)c1ccc2ccc(C[S@@](=O)c3cccc(C(=O)O)c3)cc2c1 14262642 RQBONLARAWKKIT-IEWVHIKDSA-N 452.616 6.630 30 1 JKEF CC(C)C(Oc1ccc2c(c1)C[C@H]1OC=C3[C@H]1[C@@]2(C#N)CCCC31OCCO1)(C(C)C)C(C)C 28640187 UZQDZYGHCYAOBB-ZONZVBGPSA-N 465.634 5.916 30 1 JKEF COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/O)O2)[C@H]2C(C)=CC(C)(C)N[C@@H]2C=C1 28823353 RHOQTWMGMQTAML-FLEBPXKCSA-N 474.532 5.418 30 1 JKEF CCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3ccccc3c2Br)n1 40393070 UZPMBZGBIZPKRG-UHFFFAOYSA-N 475.350 6.017 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)[P@](=O)(O)O1 43543828 CPQAPUVUTZHEAA-FQEVSTJZSA-N 454.535 7.358 30 1 JKEF C=C(C)[C@@H]1CC[C@]2([C@H]3CCC(=O)O3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 49802366 DUMIFGVSJBWACL-ASYSZJHFSA-N 496.776 7.711 30 1 JKEF Cc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)s1 64744218 HFJJIOCKTDRQKM-UDWIEESQSA-N 451.396 6.202 30 1 JKEF COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(F)(F)F)c(F)c1 71317636 KZETZSFEIAKQSD-GOSISDBHSA-N 471.834 5.113 30 1 JKEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)CC[C@@H]1NCC1CCCCC1 71331215 OTQOIFAMVMXFNY-DETITRACSA-N 457.614 6.531 30 1 JKEF O=C(/C=C/c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1)c1ccccc1 71410945 DXUUXOCHRBRBJJ-FOCLMDBBSA-N 452.863 7.108 30 1 JKEF Cc1ccc(CCNc2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3ccc(C#N)cc3)n2)cc1 82159894 NPVDYXYHSXBFJW-UHFFFAOYSA-N 469.633 5.733 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(C)C 95911497 KBZOWVQYHZLSSX-NVPVCYGZSA-N 468.722 7.998 30 1 JKEF C=C[C@](C)(CC/C=C(\C)CCC[C@@H](C)[C@@H](O)C(=O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 101662093 IBXOWQCHSYNZMN-YLUYNJCHSA-N 486.649 5.860 30 1 JKEF Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(Cl)cc1 103175653 DOHVWAVPDURMBU-HCGXMYGOSA-N 451.257 5.545 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)[C@@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 118937470 TWKNDDJHVQUEJF-YQBWSYATSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCCCC2)[C@@]13C(=O)O 169373100 VVTSVLVKTYHZJW-MJNHSFDESA-N 456.623 5.425 30 1 JKEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4C[C@H](OC(=O)/C(C)=C/C)[C@]3(C2)[C@@H]1OC(C)=O 238758532 SFZBVMQDIRVKBD-LESIHJJTSA-N 458.595 5.070 30 1 JKEF C=C(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 255262743 RNPGISVNPFTDEQ-GRNRXCGXSA-N 488.709 5.038 30 1 JKEF C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255287620 ZQTCNCRNSHEBBU-YEJBPYNDSA-N 470.694 5.738 30 1 JKEF CC1(C)O[C@@H]1[C@@H]1C[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)C=C[C@]5(C)[C@@H]4CC[C@]23C)[C@H](O)O1 257450125 IXMBCIFWOAKVNY-SXSBBMMLSA-N 470.694 5.629 30 1 JKEF endogenous,in-man CCCCCCCCOc1cc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2cc1Br 587127272 VGZGXDQNHLKHMQ-UHFFFAOYSA-N 491.392 7.005 30 1 JKEF COc1cc2c3c(c1)O[C@](C)([C@@H]1CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@]41C)[C@@H](C2)C3=O 587451245 QTTBBEMWNFMVTK-HXTCIYOESA-N 490.640 5.320 30 1 JKEF CCCc1c(O)ccc2c1O[C@H](c1cn(Cc3cccc(C#N)c3)c3ccc(C(=O)OC)cc13)CC2=O 587476109 PCBHHRDODCEDKG-NDEPHWFRSA-N 494.547 5.712 30 1 JKEF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3[C@@H]4CC(=O)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587480342 JGDTVYWYQPLGDO-GWVOHFHKSA-N 474.597 5.536 30 1 JKEF CCCCn1cc([C@@]2(c3cc(F)ccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C#N)c1=O 587505799 QEILLSBNAMPMPX-GDLZYMKVSA-N 486.543 5.153 30 1 JKEF CCCCCCCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587521758 GBEBROFJQUVMJN-UUWRZZSWSA-N 488.756 9.907 30 1 JKEF C=CCC[C@@]1(c2ccc(Br)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587684454 WUKDZDBKQQFTFO-RBZFPXEDSA-N 453.193 6.095 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ncccc2C(F)(F)F)cc1 587893230 XEAOGLHSLAQUHU-UHFFFAOYSA-N 479.285 5.910 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CC#N)c1ccccc1OC(F)(F)F 961747791 HVFTWMVJSAVQFW-RUZDIDTESA-N 487.522 5.894 30 1 JKEF CC(=O)c1ccc2c(c1)[C@](c1ccc(C#N)cc1)(C(C)(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962620531 AJELPEZUFPIJSV-NEKDWFFYSA-N 476.573 5.297 30 1 JKEF CC(C)c1nn(C)c2c1[C@](c1ccc(F)cc1)(c1ccc([C@H](C#N)c3ccccc3)cc1)NCC2 962918107 MZADHBSCBWXYRJ-PDDLMNHVSA-N 464.588 5.776 30 1 JKEF COc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(F)c(C(F)(F)F)c1 963174011 AHEXNDZHRJRXPG-BLLLJJGKSA-N 471.756 5.214 30 1 JKEF C[C@@]1(c2c(F)ccc(C(F)(F)F)c2O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180508 NGEQPHIFLFZMBC-SUMWQHHRSA-N 471.756 5.085 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cccn1-c1cc(C(F)(F)F)ccc1Cl 963184306 DCEFUEQMVNYMBV-RRPNLBNLSA-N 491.944 7.362 30 1 JKEF C[C@@H]1C[C@@H]([C@H]2OC2(C)C)O[C@H]2C[C@@]3(C)C(=C21)C[C@H](O)[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C 1857607169 ZMEUSLGYHAOCDR-SLGDLKFASA-N 470.694 5.857 30 1 JKEF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356351074 PIWNWNMUIHCXQA-VNZUVUKESA-N 471.642 5.359 30 1 JKEF C=C[C@]12CC[C@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)CC2 2356370441 QPYIWKZWUPIQEG-SIECKTTQSA-N 454.739 7.162 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C(=O)C[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@H](C)[C@H](C)CC[C@@]4(C)CC[C@@]23C)C1(C)C 2356443921 DGSXWNBSVHFFIT-FIPVCLROSA-N 496.732 6.954 30 1 JKEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2c1[nH]c2ccc(OC)cc2c1C[C@@H]1NCCc2c1[nH]c1ccc(OC)cc21 2356654944 QSCXWXNPKVKSTG-BXJRKHKSSA-N 496.655 5.665 30 1 JKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H]([C@H](C(=O)O)[C@@H](C)O)[C@H]1CCN 2356706659 PEMVUDLEHYEGAT-UHKCKZGUSA-N 471.726 6.615 30 1 JKEF CC1=C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32c2ccc([nH]2)C1=O 2356718467 XJNCIAFVQZHWHH-BQTYNUJSSA-N 493.651 6.028 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)CC(=O)[C@@]45C[C@@]35[C@H](O)C[C@@]21C)C(C)C 4424218 YHBXMVZOQPOYGU-FDOZPVTESA-N 484.677 5.159 30 1 JKEF COc1cc(/C=C2\C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc(OC)c1OC 6009695 AFRAMRMHMXULFV-SRXIZSCHSA-N 464.602 5.807 30 1 JKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 13558229 HQMSRJFWVYWWLV-KJJXQRPISA-N 454.695 6.815 30 1 JKEF Cc1cc(-c2cc(-c3ccccc3)nc(C(C)C)c2C#C[P@](=O)(O)C[C@H](O)CC(=O)O)ccc1F 26674354 GIONFBKLGSBNGW-OAQYLSRUSA-N 495.487 5.402 30 1 JKEF Fc1cccc(N/C(S)=N/CCCNCc2cc(Br)cc(Br)c2)c1 28395333 DHYKETSCUMJJLR-UHFFFAOYSA-N 475.225 5.228 30 1 JKEF CCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(O)n3)cc2)CC1 36176013 GECFBNZUIZKPOM-UHFFFAOYSA-N 484.729 6.969 30 1 JKEF CCCCCCCCCCOC1=C(OCCCCCCCCCC)[C@@H]([C@H](O)CO)OC1=O 43781122 CZCKDSGZBKDTCY-DHIUTWEWSA-N 456.664 5.791 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@H](Cn1ccnc1)C1CCCCC1 62224299 USJPCJPVOACKLF-OKTRVBPHSA-N 457.018 6.918 30 1 JKEF C[C@H]1[C@@H](Nc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(F)cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82139549 AJWVDUCKNGYVKB-GNRVTEMESA-N 474.584 5.035 30 1 JKEF CCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1 85568662 NKSJZEPANWRGPM-UHFFFAOYSA-N 472.710 9.015 30 1 JKEF biogenic,in-vitro COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(Cl)cc2)cc1 103187215 JRNPAQFFHLOAFS-SCHRPIHLSA-N 451.935 5.214 30 1 JKEF Cc1cccc(C)c1N(C(=O)C(C)C)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc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c3c([nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3[C@H]2C1 254135491 QCCODWRKWVXPTA-ILFXXQAASA-N 451.570 5.872 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255246570 NLEUJEPQHSWETP-AKUYYDLTSA-N 482.749 7.775 30 1 JKEF COc1cc2cc[n+]([C@@H](C(N)=O)c3ccccc3)c(CCc3ccc(C(F)(F)F)cc3)c2cc1OC 299853238 IEASKVFFBWTHJX-AREMUKBSSA-O 495.521 5.023 30 1 JKEF CC(C)=CCC/C(C)=C/Cc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c1O 473085737 YKYOGHVXNQJRMO-DKRNDAMUSA-N 460.614 7.443 30 1 JKEF CCCCCCCCOc1cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2cc1Br 587036623 HSWQOATXVWFFDS-NRFANRHFSA-N 477.468 6.983 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2cc1Br 587115147 FTJFXWVITMESPG-UHFFFAOYSA-N 470.333 7.146 30 1 JKEF N#CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330246 NJFSAZFXWMFEKD-GMAHTHKFSA-N 459.370 5.857 30 1 JKEF C[C@]1(c2ccc(C#N)cc2OCCC(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544476 DZRFXSQCSXGSLR-XUZZJYLKSA-N 469.415 5.472 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(CC#N)c2c1 587618185 OCYYYUOOKDYBHS-UHFFFAOYSA-N 496.932 5.272 30 1 JKEF CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625538 DLNHFDCVKHHOBF-UHFFFAOYSA-N 493.219 6.672 30 1 JKEF Cn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2ccccc2)cc1/C=C\C(=O)NO 587628176 OXHKHTOOJNLAHX-FPLPWBNLSA-N 493.407 6.397 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCc3cccc(C#N)c3)c2)N1 587729949 DBRDIMIQIZLPBH-MYYSRTQBSA-N 451.339 5.662 30 1 JKEF N#CC[C@]1(c2cc(F)c(F)cc2Cl)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189971 WFRQKOWRVDJUQS-RDTXWAMCSA-N 465.205 5.047 30 1 JKEF COc1cccc([C@@]2(c3ccc(C)cc3C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963192259 QPPACTXDPOGPIP-AJQTZOPKSA-N 458.605 6.727 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1C(F)(F)F)C1CCCCC1 963209396 WNJRGCUPAXUUPH-URLMMPGGSA-N 474.570 7.652 30 1 JKEF C=CC(=C)CC[C@H]1[C@@]2(C)CCC[C@@](C)(COC(=O)C=Cc3ccc(OC(C)=O)cc3)[C@H]2CC[C@@]1(C)O 2356474199 IHZJKNBNGKTJDC-NJALNHKRSA-N 494.672 6.664 30 1 JKEF C=C1CC[C@H]2[C@@]3(C)CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@H]3CC[C@]2(C)[C@H]1CC[C@@H](C)c1ccc(C)cc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c1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc(OC)c1OC 6009693 PYWGMPHICGZCRW-QEAOPJSWSA-N 466.618 5.599 30 1 JKEF O=C(/C=C/c1ccc(O)c(C2=Cc3ccc(O)cc3O[C@H]2c2ccc(O)cc2)c1)c1ccc(O)cc1O 13378672 WTOVYMCGAAHKCJ-RXHXSKQQSA-N 494.499 5.785 30 1 JKEF O=C(O)/C=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1C2CC3CC(C2)CC1C3 13557775 PBPYECPUGYMAKC-RGVULCLLSA-N 470.569 6.014 30 1 JKEF N#C[C@H](c1cccc(C(F)(F)F)c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13729152 OBCCSMILRDHITL-AREMUKBSSA-N 477.530 5.636 30 1 JKEF Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)[C@@H](c2ccccc2)C1 29128890 JZSWOUQBABEFPZ-SWENQFBLSA-N 495.671 5.736 30 1 JKEF Cc1ccccc1C1(C#N)CCN(CCCNC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)CC1 29388546 QVVUBPXTGZZTIW-RUZDIDTESA-N 452.042 5.452 30 1 JKEF CCCCCCCCCCCCCCCc1cccc(OCC)c1CSc1nc2ccccc2[nH]1 36126967 YFMMHFHWFUWCJA-UHFFFAOYSA-N 494.789 9.888 30 1 JKEF CCCCCCCCCCCCCCCC[S@+](C)CC(P(=O)(O)O)P(=O)(O)O 43569739 DEZBXKUVBSMQJM-MUUNZHRXSA-O 461.562 5.397 30 1 JKEF CCCCCCCN(C(=O)Nc1ccccc1C)[C@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1 43606119 QMKQWAHBESJUQZ-QHCPKHFHSA-N 482.690 6.922 30 1 JKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)CCCCC(=O)OCC 44387317 HEZLMGZNPUCJHH-VWLOTQADSA-N 467.735 7.445 30 1 JKEF in-vivo N#CCc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45356676 KBSBQWJUWFMCBI-UHFFFAOYSA-N 454.361 5.043 30 1 JKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12 49089374 JMBOYLIMLIXSDW-VOTSOKGWSA-N 462.601 5.404 30 1 JKEF CCCCCCCCCCCCCCCC/C=C(\Cl)CC/C=C\CCCC[C@@H]1OC[C@H](N)[C@@H]1O 66259166 MOBARKDTJFXOAP-BDGGXDINSA-N 498.236 8.964 30 1 JKEF C[C@@H]1C(=NNC(=S)Nc2ccccc2)[C@@H](C)[C@H](c2ccc(F)cc2)O[C@@H]1c1ccc(F)cc1 71330678 IDCZBKYCTZVJTN-DXNGDERMSA-N 465.569 6.392 30 1 JKEF CSc1ccc(S[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccc([N+](=O)[O-])cc2)cc1 95593533 COPLIGOQFZFSJL-XMMPIXPASA-N 463.536 6.041 30 1 JKEF CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1OC(C)C 96176759 LAVFSMCCDZTXIE-SANMLTNESA-N 459.542 6.249 30 1 JKEF Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1 103212043 RBNSISJLAHPMIX-RUZDIDTESA-N 491.566 6.514 30 1 JKEF CN(CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc2ccccc2c1 103244768 BUXKTTSVPVJBMY-SSEXGKCCSA-N 450.557 6.537 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5C[C@H]5O[C@]54C[C@]3(C)CC[C@@H]12 169646367 KBPDQXXAYOMILW-SIRIYIFESA-N 458.727 6.351 30 1 JKEF O=C1CS/C(=N/N=C2[C@H]3CCC[C@H]2[C@H](c2ccccc2Cl)N[C@@H]3c2ccccc2Cl)N1 195378894 ZLMHCMLCFHMGIO-SNHGZMDHSA-N 473.429 5.370 30 1 JKEF O=C(/C=C/c1ccc(Cl)cc1Cl)c1cc2c(cc1OCCN1CCOCC1)OCS2 198381110 XZMXPKZUKMGOJP-DUXPYHPUSA-N 466.386 5.043 30 1 JKEF C[C@H]([C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)[C@H]1O[C@@H]1[C@H](O)C(C)(C)O 255192190 ADFOHQSVHIRDGE-QJZFJMQFSA-N 472.710 5.696 30 1 JKEF C=C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C)C(C)C 255209532 FNEGZWMSXODCCA-UAIFYTSYSA-N 472.754 6.955 30 1 JKEF CCCCCCCCOc1ccc2cc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)ccc2c1 299860991 KHPCXLWANMRNCM-UHFFFAOYSA-N 475.560 6.780 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H]3COc4ccccc4O3)[nH]c2cc1Br 586918519 OBIAEBBZHZEJHG-QFIPXVFZSA-N 459.384 6.577 30 1 JKEF Fc1cc(C(F)(F)F)c2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2c1 587119433 CPHAMPYGFKKFAD-UHFFFAOYSA-N 465.332 6.116 30 1 JKEF Cc1cc(N(C)Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c([N+](=O)[O-])cc1F 587136311 DDBNYJFVRDCGCA-UHFFFAOYSA-N 450.314 5.593 30 1 JKEF CCCCCCCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587349047 PAFSMZLVWUTDNU-LMSSTIIKSA-N 462.561 7.155 30 1 JKEF CCCCCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587488641 JLRHDWDUHWOERA-WJOKGBTCSA-N 464.690 8.907 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C)c3)c([C@@H](C)C#N)c2c1 587621709 YBOMPUPEYWMNDN-INIZCTEOSA-N 490.541 5.488 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(C(F)(F)F)c(C#N)cc23)N1 587712443 KNKRZRDTMMFATL-AYLIAGHASA-N 452.249 5.584 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(C(F)(F)F)c2)(C(F)(F)F)N1 587713647 TZDXSMCZZXVXEH-ABKXIKBNSA-N 456.199 5.947 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCN2C1CCN(C2CCC2)CC1 587884632 PBQDXMQDIZZGEP-UHFFFAOYSA-N 496.482 5.083 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3nc4ccccc4nc3cc2[nH]1 587965344 RFIFTEPPIRMYOZ-STTPTRGTSA-N 494.683 7.596 30 1 JKEF Cc1nn2c(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(Cl)cc3)nc2s1 653731200 GFSSVQOMHUBYCH-YSURURNPSA-N 485.425 6.643 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@@H]1C(=O)C(OC)=C[C@@]2(NCCc3ccc(F)c(C)c32)C1=O 962296742 HGMUXBROJSLCRS-IAEPSBMKSA-N 493.663 5.962 30 1 JKEF N#Cc1cc2c(nc1N)Oc1ccc(Br)cc1[C@@]21NCCc2cc(-c3ccccc3)ccc21 962666684 LCMFVJOUQBBUBL-HHHXNRCGSA-N 495.380 5.508 30 1 JKEF CC(C)(C)c1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1 1772605609 RBESUUPNLTTXDN-UHFFFAOYSA-N 469.611 5.517 30 1 JKEF C#CCON=C(c1ccccc1)c1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 1772627179 PHWOHCOSOTVKTH-KXTWMDTESA-N 457.614 6.307 30 1 JKEF COc1ccc(C(=O)S[C@H](CC=C(C)C)c2cc(OC)c3c(c2OC)/C(=N/O)C=C/C3=N\O)cc1 1857632320 LASDCVMAQUTZHH-IRRLXJJCSA-N 496.585 5.610 30 1 JKEF O=c1cc(C#Cc2cccc(Cl)c2)c2ccc(N3CCC(NCCc4ccccc4)CC3)cc2o1 1857648916 ALCFMDNXMRBRBV-UHFFFAOYSA-N 483.011 5.647 30 1 JKEF N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1cccc([N+](=O)[O-])c1 1857751786 CYDYCTHPDPLAGU-UHFFFAOYSA-N 498.542 6.903 30 1 JKEF COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)cc1 2356292970 XRTHYPKKIFPRKZ-UHFFFAOYSA-N 455.352 5.224 30 1 JKEF CC1(C)O[C@@]23CC[C@H]1[C@](N)(CCCO)[C@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 2356373255 WCORXVNKOZNUOV-FTZOHONDSA-N 491.716 5.515 30 1 JKEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2C(C)C)c(C)c(O)c1OC 2356584807 UAGQCXVZFVQITG-QEHFTRCTSA-N 459.627 5.305 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)CC2=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C2)c1 2356594840 JJJJTQJVJRHYKV-FQLXRVMXSA-N 454.651 6.518 30 1 JKEF C=CC(C)(C)OC(C)(C)[C@@H]1COc2ccc(C=CC(OC)=C(C)C(=COC)C(=O)OC)cc2O1 2356599659 IKBKPRBEIXBOIF-DEOSSOPVSA-N 472.578 5.223 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](CC(=O)O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356678363 BWKIBIGYSCCMLU-VCZXPBEHSA-N 468.766 8.755 30 1 JKEF C=C(C)[C@@H]1C[C@H]2O[C@@]1(CCC(=O)OC)CC1=C2[C@]2(C)CC[C@H]([C@H](C)CCC(=O)O)[C@@]2(C)CC1=O 2356745754 VGTTXXNWKFRCEF-GRNVJNGRSA-N 472.622 5.256 30 1 JKEF C=C(C)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356768427 NUYXLGWLOXEOIP-QYAOZCDVSA-N 458.727 5.988 30 1 JKEF C=C(C)[C@H](C)[C@@H](C)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 2356847067 OTIOKJMYFZDVFQ-HBJJXLPESA-N 492.766 7.628 30 1 JKEF Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 1033017 XFWGBXCAZQDMAN-BHGWPJFGSA-N 469.777 6.212 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 13834921 GWHDHILFRQOENH-LXVVWVFGSA-N 454.695 7.298 30 1 JKEF C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]12C 62178931 CEDQCHHKNHJFKO-WWHWENCNSA-N 459.630 5.951 30 1 JKEF O=C(/C(=C\c1ccc(F)cc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 64553149 AICBPRKMGKSHIQ-RGVLZGJSSA-N 497.744 6.078 30 1 JKEF C[C@H](c1nnc(-c2cccc(F)c2)o1)N1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 82157304 TXEZPOOGKNDVQZ-YJYMSZOUSA-N 488.441 5.143 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(-c2ccccc2)cc1 82230981 IYXVUTMKDKMTTE-YWGVRNOSSA-N 473.569 5.759 30 1 JKEF COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(NC(=S)Nc4ccc(C#N)cc4)cc3)C2)cc1OC 95580627 VASRZURHAHKUHZ-XMMPIXPASA-N 499.596 5.082 30 1 JKEF C=C(C)[C@@H](C)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 96086304 QUPJGITVAPYCDP-RNCJMOJBSA-N 470.738 6.565 30 1 JKEF in-vitro CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C(F)(F)F)c3)ccc21 96258406 BFWRAUFSZYBRKW-UHFFFAOYSA-N 458.612 8.529 30 1 JKEF CC(C)(C)NC(=O)[C@@]1(CCc2ccccc2)OC(O)=C(c2ccc(-c3ccccc3)cc2)C1=O 100869207 VYGOWMXFIHXCDC-LJAQVGFWSA-N 455.554 5.466 30 1 JKEF C=CC[C@H]1C(=O)N2[C@H](C[C@@H](C)[C@@H]2c2ccccc2)[C@@H](CC=C)C(=O)N2[C@H]1C[C@@H](C)[C@@H]2c1ccccc1 169343588 ZXRPTIPJKVCDRP-SAMFXHKNSA-N 482.668 6.341 30 1 JKEF C[C@@H]1[C@@H]2C3=C/C(=N\c4ccccc4)CC[C@H]3[C@H](Cc3ccc(Nc4ccccc4)cc32)N1CC1CC1 169717586 HMOGZNOGSYRAFI-VKJYTJOZSA-N 473.664 7.662 30 1 JKEF O=C1Nc2cc([N+](=O)[O-])ccc2[C@H]1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721289 FSZIZQQFXWZWAF-HGKLSIKASA-N 454.530 5.437 30 1 JKEF CC[Si](C#C[C@]1(O)C[C@H](OC)[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C)(CC)CC 195470329 LFDKSIQLOBHGET-PZIBSJIKSA-N 454.727 5.958 30 1 JKEF CCCCCCCCCC[N+](C)(C)CCN(C)CC[N+](C)(C)CCCCCCCCCC 299841039 XNGAWNNRPGZJAM-UHFFFAOYSA-N 455.860 7.352 30 1 JKEF O=C(C#C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1 587354928 OXKADAAVEKZBHG-PQHLKRTFSA-N 462.476 5.672 30 1 JKEF COc1cccc(-c2c(CC=O)c([C@H](C)NC(=O)OC(C)(C)C)nc3c2oc2ccccc23)c1 587362220 FGHCKSOPSMDJAV-INIZCTEOSA-N 460.530 5.984 30 1 JKEF O=C(c1cccc(C(F)(F)F)c1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625347 BJRKCMCIMHWECM-UHFFFAOYSA-N 493.247 7.474 30 1 JKEF C=CCn1c2ccccc2n2nc(C)c([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c12 587799313 XWDGKVCLGJJKNY-SHACYNPGSA-N 467.386 5.483 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2scc(Br)c12 587898344 GNEOGCVQDFJERM-UHFFFAOYSA-N 459.217 5.743 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 606576099 ATSVMNCIUVPBNE-ADOUVGBESA-N 454.739 8.372 30 1 JKEF biogenic CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@H]2Sc1ccc(Cl)cc1 1772635657 MRWPSIXHZSYJAF-NRFANRHFSA-N 451.983 5.605 30 1 JKEF CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccccc2C(F)(F)F)C=C1 1857538136 XVGZIFGLWDIDQY-KNTRCKAVSA-O 489.602 7.061 30 1 JKEF COc1cc2ccc(C#N)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2occc2c1 1857757969 USGHOBZUCNDYNJ-ROJLCIKYSA-N 490.603 6.438 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1C=C[C@@H]2C[C@@H](CNc3ccccc3)C[C@@H]2C1 2356426550 DVZONIULOLVFTB-ZAOWKSNUSA-N 458.690 6.088 30 1 JKEF CCCCCCCCCCCCC[C@@H](Cc1cc(O)cc(OC)c1OC(C)=O)OC(C)=O 2356560592 WTBRPVAEKGFRGI-DEOSSOPVSA-N 450.616 6.501 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C)[C@@H]3[C@@H]12 2356565818 MPHDAXXJNDNMGF-IKFQWFBZSA-N 454.695 6.540 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C=NO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356683866 GCYZHONUJBNDJH-RYIHONRDSA-N 455.727 7.465 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)C[C@H](OC(C)=O)[C@@]34C)[C@H]12 2356695366 DVPJWLZOUQMMLR-HAKNIHAXSA-N 484.765 7.566 30 1 JKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356729413 FVYCOTAPXWJMBP-NXAZGPFGSA-N 492.635 5.142 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C)C(C)C 2356792231 JMBFXYIVLILKSU-SNZLXRANSA-N 470.694 6.277 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C(=O)C([C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CCO)=C[C@@H](O)[C@H]2C1 2356849898 PNHFXUPDFFWDMG-BLHVDTAMSA-N 490.725 5.718 30 1 JKEF Cc1cc2c(cc1C)N[C@]1(C[C@@H]3CCN4C(=O)CC[C@H](C1)[C@H]34)/C(=N/C(C)(C)CC(C)(C)C)N2 36383150 BBXIMALCOFNHDD-PCKBKVLSSA-N 450.671 5.914 30 3 JKEF C=CCn1nc(C(=O)Nc2ccc(OC)cc2)cc1-c1sc(NC(=O)c2ccccc2)nc1C 95568477 UTPLQJVTAKPKHE-UHFFFAOYSA-N 473.558 5.014 30 3 JKEF C[C@@H](COc1ccc(C#N)c(F)c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198905808 ISEBAAWNSVHHFF-JOCHJYFZSA-N 458.577 5.360 30 3 JKEF C/C(=C\C=C/C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C)c1ccc(C)c(=O)o1 3875000 CXOJYPVZDPNKAI-FDGCQILJSA-N 462.630 6.625 30 1 JKEF CC1=C2NC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)NC56CC7CC(CC(C7)C5)C6)CC[C@H]34)[C@@]2(C)CCC1=O 26403922 UYRALUALZCKFQB-UNFOJRMSSA-N 464.694 5.377 30 1 JKEF C=C(C)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC/C(=C/CC/C(=C/CO)CO)C(=O)O 38310417 WSHGHMBSDULCKQ-QJMPHGBISA-N 472.710 7.470 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC[C@H](O)c2nccs2)C[C@@H](O)C[C@@H]1O 42798252 AZVJHDPZXYTKQV-IVTJTYBZSA-N 471.707 6.124 30 1 JKEF in-vitro C=CCOC(=O)N1CC[C@H](CNCc2ccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)cc2)C1 45194815 FPNOQYOZYZKIEU-HSZRJFAPSA-N 480.612 5.939 30 1 JKEF C=C(CC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)O)ccc4[C@H]3CC[C@@]21C)C(C)C 49021447 JOGWUZSAGSFJKC-KZPPUNKBSA-N 492.678 5.055 30 1 JKEF CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCCC)c(O)cc1-2 84616280 NEKKOGMNEKOLOA-UHFFFAOYSA-O 478.653 6.765 30 1 JKEF O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(C(F)(F)F)cc1 95593627 LFTVJOCAZBSGNL-SDNWHVSQSA-N 456.460 6.667 30 1 JKEF Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)s1 96176689 ALERYTVCQFQMQJ-DEOSSOPVSA-N 497.563 6.840 30 1 JKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 104016390 KLQPXLJOUIKRIG-XPHYFFSYSA-N 471.619 6.385 30 1 JKEF CC(=O)O[C@H]1CC[C@]2(C)C(=O)C([C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)CCO)=C[C@H](O)[C@H]2C1 198547609 PNHFXUPDFFWDMG-AZTRWQFVSA-N 490.725 5.718 30 1 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C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCc3ccsc3C#N)cc2)N1 587844106 MEQOYKCJZZKMFL-XMHCIUCPSA-N 457.368 5.724 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1C(F)(F)F 587892419 HEUFADOMXDDGGJ-UHFFFAOYSA-N 454.197 5.741 30 1 JKEF COc1ccc(CC/N=C(\C)c2c(-c3ccccc3)nn(-c3nc4ccccc4s3)c2O)cc1 621475178 KYIHTLIYYXVPRX-MTDXEUNCSA-N 468.582 5.915 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12C(=O)C(Cl)=C(Cl)c1ccccc12 961778346 CJGRRMXAJMSLEW-SANMLTNESA-N 485.411 5.810 30 1 JKEF Cc1cc(N/C=C2/C(=O)C[C@H](CC(C)C)C[C@@]23c2ccsc2CCN3Cc2cccn2C)no1 962400219 TTZCAYXYFDZCMX-IUPWXLNOSA-N 478.662 5.658 30 1 JKEF Cc1ccccc1CC[C@@]1(c2cccc(C#N)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970400 GVCGYWFIBGURHC-GJZUVCINSA-N 466.915 5.274 30 1 JKEF COC(=O)CN1C=C[C@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2cc(Cl)ccc21 963196537 XDFABKVTMCSSEG-IAPPQJPRSA-N 469.972 5.213 30 1 JKEF Cc1cc(-c2ccc(C#N)cc2F)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2ccsc12 1857543771 YLSQNVPQNURPHL-UHFFFAOYSA-N 477.524 7.085 30 1 JKEF Cc1c(Cl)cccc1N=C(SCC(=O)N1CCCCCC1)[C@@H](C#N)c1nc2ccccc2s1 1857584152 VGRRCOOYHZHNID-GOSISDBHSA-N 497.089 6.731 30 1 JKEF O=C(/C=C/c1cccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1)c1nc2ccccc2[nH]1 1857645852 KQEDMCWQQWNDMW-CMDGGOBGSA-N 472.353 5.567 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)(C)O 2356407560 DZPUCNLUXQSVQK-JBGMUWJASA-N 486.737 6.905 30 1 JKEF C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5=CC[C@@]43C)[C@@H]2[C@H]1C 2356418975 CGQANNYVYZXKJK-AIVPVVPGSA-N 464.734 8.436 30 1 JKEF C=CC(C)(C)Oc1ccc(C=CC(OC)=C(C)C(=COC)C(=O)OC)cc1OC[C@H]1OC1(C)C 2356421026 WBFMKLKQFPWKOU-XMMPIXPASA-N 472.578 5.223 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)C(=CNC=O)[C@]4(C)[C@H]3CC[C@@]12C 2356423688 CDZYZKPSHVQUMY-RMGOPJRYSA-N 479.705 6.572 30 1 JKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)C(=O)[C@H](O)[C@@]3(C)CC[C@@]12C 2356441060 CTRBGLUFTHFANI-PETJYVMYSA-N 450.619 5.783 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 2356505984 WIUIFZOZLGOOCK-WDFUWVOYSA-N 452.679 7.384 30 1 JKEF CC(=O)O[C@@H](C[C@]1(C)OC1(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356539903 FOOICJVUXQJOTQ-ISSDTMKOSA-N 484.677 5.407 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](CCC(=O)C4(C)C)[C@]3(CC)CC[C@@]12C 2356588744 FGNWCYYZFNFGTP-XIMQTNSASA-N 454.783 9.259 30 1 JKEF CC[C@H](C)C(=O)C1=C2O[C@H]([C@](C)(O)CCC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C)(C)C1=O 2356664213 MIHKHHYYLFLYDS-SEHWEYEPSA-N 458.639 5.663 30 1 JKEF C=C1CC[C@H](CC=C(C)CCC=C(CCC=C(C)C)C(=O)O)C(C)(C)[C@@H]1CCC(C)=CC(=O)O 2356705432 NMZFMIKOZHNSQU-RRPNLBNLSA-N 470.694 8.280 30 1 JKEF COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)cc4F)ccc3n2C)c1 61949524 YLHCAOYTSYFUJB-UHFFFAOYSA-N 497.591 7.139 30 3 JKEF Cc1cc2nc3c(C#N)c(-c4ccccc4)cc(Nc4cccc(C(F)(F)F)c4)n3c2cc1C 1654903 XIGSFIUKPMKUMH-UHFFFAOYSA-N 456.471 7.405 30 1 JKEF C=C(C)[C@H]1Cc2c(c(CC=C(C)C)c3oc(-c4ccc(O)cc4O)c(CC=C(C)C)c(=O)c3c2O)O1 13373206 JUKNJJGMLFWBBL-XMMPIXPASA-N 488.580 6.474 30 1 JKEF biogenic C=C1CCN([C@H](CC(C)C)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21 13829931 YHKSVSKLVUWFBX-OAQYLSRUSA-N 481.445 5.132 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+]1(C)CCCCCC1 49694382 WFHAJJVSOHFSNM-UHFFFAOYSA-O 462.676 7.622 30 1 JKEF CC1=C2[C@H]3OC(=O)[C@]4(C[C@H](c5ccc([N+](=O)[O-])cc5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906659 XXTFDWMOTKSAKI-MBIBXDEXSA-N 486.524 5.014 30 1 JKEF CCCCCCCCCCCCCCCCCOC[C@H](COCCCCC[N+](C)(C)C)OC 100724643 FSLKQSMDHLIJTB-GDLZYMKVSA-N 472.819 7.783 30 1 JKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2cccs2)/C1=C(\O)OCCOC(C)C 104089329 AQDXQDYCYPSASK-IQMCKVSPSA-N 457.617 5.980 30 1 JKEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CCc1cc(Cl)c(Cl)cc1-2 116871406 BEGIYCBXMJSJFE-IWIPYMOSSA-N 477.329 5.219 30 1 JKEF C[C@@H]1CN(c2nnc(Cc3ccccc3)c3cc(C(F)(F)F)ccc23)CCN1c1ccc(C#N)cn1 169354071 GHSROVNUMQJORM-GOSISDBHSA-N 488.517 5.221 30 1 JKEF CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@]1(C)c1ccc(Cl)cc1 169698943 WVXVWLFBEVQQOL-SQHAQQRYSA-N 491.950 5.264 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)CC[C@@]24C)C[C@]13CCC(=O)O 238783488 QOXMTTMJKLSLEJ-LLLCXAJZSA-N 498.748 7.971 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@](C)(CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](O)C[C@H]5O)[C@@H]12 255281520 XQRXLYFCINEZCS-SWZCXDJRSA-N 456.755 7.386 30 1 JKEF OCc1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c1 586979207 SSAPRXXGISNNFF-UHFFFAOYSA-N 455.743 5.584 30 1 JKEF CCOc1ccc(C=Nc2ccc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)cc2)cc1 587104255 PCHVSXYQACCQNC-UHFFFAOYSA-N 454.529 7.263 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c2cc1Br 587160416 RDHSAPKDYRQQCG-UHFFFAOYSA-N 464.335 6.779 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2cc1Br 587243782 QLFZJUVIWGXOMN-UHFFFAOYSA-N 459.388 6.222 30 1 JKEF Cc1cc(C#Cc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)ccc1[N+](=O)[O-] 587261619 DMTVIRMCOLLZCH-UHFFFAOYSA-N 464.403 5.450 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587483551 QYXMMENGFMSKNT-KMRXNPHXSA-N 470.606 5.697 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(F)(F)F)ccc2C(F)(F)F)N1 587715960 YZJGLFNJWZLASW-PWJLMRLQSA-N 456.199 6.249 30 1 JKEF CCc1ccc(-n2c(C)cc([C@]3(CC#N)N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587751223 LHWJNKMQYLUMNN-DXPJPUQTSA-N 480.425 6.250 30 1 JKEF Cc1ccc(F)c(NC(=O)OC(C)(C)C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891805 FZCRDAUIFORCJT-UHFFFAOYSA-N 465.352 5.498 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C(=O)c1cc(Br)ccc1-2 587908915 LYCFXRKQKODWQR-UHFFFAOYSA-N 451.703 5.557 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2nc(Br)c[nH]c-2n1 587963570 ZLQHJUBKTLKPTD-NTGVFLOYSA-N 473.459 6.004 30 1 JKEF N#CCCC1([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)CCCCC1 963018592 XCDCQMPKACXZLG-ILBGXUMGSA-N 490.003 6.268 30 1 JKEF CCCCCCCC[C@@]1(c2ccc(Br)cc2)NCCc2cc3cccc(OC)c3nc21 963060658 UIXROAWOFBFVEP-MHZLTWQESA-N 481.478 7.146 30 1 JKEF C=CCOc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(OC)c(CC=C(C)C)c2O)cc1OCC 1772597305 BJSLLTADHUGPBM-FOWTUZBSSA-N 490.640 7.278 30 1 JKEF CC(=O)/C=C/c1c[nH]c2ccc(-c3ccc(F)nc3)cc2c1=Nc1cccc(C(F)(F)F)c1 1857594567 OIFGCSKYUWNDQT-AATRIKPKSA-N 451.423 6.222 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H](CCOC)Cc2ccccc2)c1 2356370741 CZFVHPGUKIBIRV-VWLOTQADSA-N 464.646 6.934 30 1 JKEF C=C1[C@@H](CC[C@H](C)CCOC(C)=O)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@H]1OC(C)=O 2356447806 FVMYEIQDPMOADS-KOVUFKRHSA-N 450.616 5.238 30 1 JKEF C=C(COC[C@H](O)COC(=O)C=CC=CC=CC=CCCCCCCCCCCC)C(=O)O 2356450410 SYNJDZQPOAGZQA-VWLOTQADSA-N 462.627 5.694 30 1 JKEF CCCCCCC[C@@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@H](OC(C)=O)C1=O)OC 2356477758 GNKNIPRNBZCJGO-UPVQGACJSA-N 482.061 5.548 30 1 JKEF CC(C)=CCC[C@]1(C)C=Cc2c(C=CC(=O)c3ccc(O)c(CC=C(C)C)c3O)ccc(O)c2O1 2356484220 MPFPWDKHTLSMIF-SSEXGKCCSA-N 474.597 7.119 30 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452.529 5.485 30 1 JKEF Cc1cccc(C)c1[C@]1([C@H]2CC[C@@H](C(=O)O)C2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963190289 DZJBXEBBQWGEJA-BQZCLFOYSA-N 464.609 6.171 30 1 JKEF CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C(=O)O)=C(C)C1=O 1857537652 LXLDOSWLIKSSIO-FVRGIMFDSA-N 476.698 6.826 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]1CC3)CO 2356340917 BCPVGTFKCLYHMI-GPAXRMRKSA-N 472.710 5.601 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@]3(C)[C@@H]2C1 2356341573 RVIXKRWQTPLKTC-JVVFSEFXSA-N 450.619 6.396 30 1 JKEF CCC[C@H](CO)CC[C@@H]1CC#C[C@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)CC1=O 2356362190 CLJUMXRUCAVRED-RZPFDVGOSA-N 476.613 5.206 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)C(=O)O 2356403112 ZNDCXCGTAALLTP-FLVBIMAISA-N 470.694 6.723 30 1 JKEF CC(=CCC[C@H](C)C1=C(C)[C@]2(O)[C@@H]3O[C@]34[C@H](CC[C@@H]3C(C)(C)C(=O)CC[C@]34C)[C@@]2(C)CC1)C(=O)O 2356412541 SWHVBJSUQVPDRE-MYLLKTDISA-N 484.677 5.854 30 1 JKEF CC(C)[C@H]1O[C@@H]1C[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356445568 FSFWMDIIVBHWOY-FFYUFMSVSA-N 456.711 6.415 30 1 JKEF CCCCCCCCCCCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356552731 AGWFXWWNJHQGIB-IHLOFXLRSA-N 478.846 10.836 30 1 JKEF COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5[nH]ccc5c4)ccc3n2C)cc1 36388951 LENGJDMTLUSLJA-UHFFFAOYSA-N 458.586 7.464 30 3 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@@H]1O 27100042 QOVWEUHJARWCDV-RDKWHERQSA-N 474.726 5.703 30 1 JKEF COc1ccc2c(c1)CC[C@H](NC(=O)Nc1cccc3cnccc13)[C@@H]2Cc1ccc(C#N)cc1 28959413 HVIMFCCKQDZURG-IAPPQJPRSA-N 462.553 5.578 30 1 JKEF COC(=O)c1cc(-c2ccc(Cl)cc2)n(/C(=N\C2CCCCC2)c2ccccc2OC)n1 29323540 UKYZELNAQNVECK-PNHLSOANSA-N 451.954 5.626 30 1 JKEF CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc2)n1 36331326 SCQVMFLGEVVANJ-RUZDIDTESA-N 492.624 6.022 30 1 JKEF Cc1nc(CC[C@]2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O2)cs1 38146818 JHIRCATXJUVPBS-AREMUKBSSA-N 489.703 6.386 30 1 JKEF O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1 64532097 FFZBJCRQULTPAB-CIAFOILYSA-N 460.338 6.764 30 1 JKEF Cc1ccc(/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c(Oc2ccc(Cl)cc2-c2ccno2)n1 72180924 ILMLNGJDGZEXCS-MAUKXSAKSA-N 468.985 6.431 30 1 JKEF CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC 85661575 XZPRWCSRBIORRJ-UHFFFAOYSA-N 478.846 11.087 30 1 JKEF endogenous,in-man CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)Cc1cc(OC)cc(=O)o1)OC 86025463 ABBPFXQJIWUCKF-CXRCMLCDSA-N 468.034 5.532 30 1 JKEF COc1ccc(/N=C/c2c(-c3ccccc3)nc3sc(-c4ccc5c(c4)OCO5)nn23)cc1 96929940 RNOYKPIZGZBWBQ-VULFUBBASA-N 454.511 5.613 30 1 JKEF CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C[C@@H]1c1ccccc1 96932642 MFAKSGJLWNRPNM-NRRYZJOISA-N 456.630 6.260 30 1 JKEF CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)[C@@H](O)C[C@@]5(C)CC[C@]43C)[C@]2(C)CC[C@H]1O 100778030 HFTWTHSIMCSLFQ-HVWRODCSSA-N 486.693 5.383 30 1 JKEF endogenous,in-man CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccc(F)cc2)/C1=C(/O)OCCOC(C)C 104033794 QXFDDMNKILFFHV-WWHGPHDISA-N 469.578 6.057 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 104034013 CYCQVCRUCQEDGN-KWKJPLDPSA-N 452.532 5.730 30 1 JKEF COCCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1 143582199 QYIQFHGBGFGHKS-UHFFFAOYSA-N 468.601 5.425 30 1 JKEF O=C(O)/C(Cc1ccc(C(F)(F)F)cc1)=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 166359592 AFTFMXSCGDWCDH-CVKSISIWSA-N 474.291 6.231 30 1 JKEF C=C1CC[C@@](C)([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C 203528192 HLYMLUCSBDYNAA-AUGKFBKPSA-N 468.678 6.931 30 1 JKEF CC(C)=CCc1c(C)c(CC=C(C)C)c2cc3c(c(O)c2c1O)C(=O)C=C(O)[C@H]3CC=C(C)C 238735949 AHQJKGCSKLVZIU-QFIPXVFZSA-N 460.614 7.655 30 1 JKEF Fc1c(F)c(F)c(/C=C\c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c(F)c1F 587134793 OOODMFUVWOITRU-UPHRSURJSA-N 457.118 6.210 30 1 JKEF N#CC[C@]1(c2c[nH]c3ccc(Br)cc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321273 CUBSXNDHQJERME-UKILVPOCSA-N 491.316 5.943 30 1 JKEF CCCCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2ccc(O)c(CCC)c2O1 587471434 SUDRZXDOBHCXJD-IDISGSTGSA-N 473.610 5.011 30 1 JKEF C=CCOc1c(CC=C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587594388 HEPAFUGECOATFN-RBJSKKJNSA-N 458.510 5.787 30 1 JKEF CCC#CCOc1cc(Br)ccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587675622 AMUHRUNWPVJPFK-ASSNKEHSSA-N 481.203 5.767 30 1 JKEF C=CCOc1cc(Cl)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587695294 RBHZXGHQCMBQNA-LAJNKCICSA-N 454.767 5.829 30 1 JKEF C=C(C)[C@]1(c2ccccc2NC(=O)OC(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587743253 OAZONMIFKISXFG-IZHWHUGBSA-N 475.402 6.289 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2noc(-c3ccccc3F)n2)cc1 587894215 VLNQJGNJKWJZHC-UHFFFAOYSA-N 480.326 5.560 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O 587907306 JRGDFMKCKWSTSR-UHFFFAOYSA-N 481.976 5.483 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(C(F)(F)F)ncc2[nH]1 587959654 MXPGDEHLHFLCNH-KTKRTIGZSA-N 479.675 9.727 30 1 JKEF CCCCCCCc1ccc([C@@]2(c3ccc(OC(C)=O)cc3)NCCc3c(C(=O)O)cccc32)cc1 963122450 NEGWWXGVUHKQTI-HKBQPEDESA-N 485.624 6.261 30 1 JKEF CC(C)Oc1ccc([C@]2(CCC3OCCCO3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963194725 TZUDTIKCDAOIRW-XLJNKUFUSA-N 496.651 6.384 30 1 JKEF Cc1ccc2nc(Cl)c(/C=C3\CNC/C(=C\c4cc5cc(C)ccc5nc4Cl)C3=O)cc2c1 1772594075 GOVIABGJTNDLRS-XHQRYOPUSA-N 474.391 6.346 30 1 JKEF C=C1CCCC(C)(C)[C@H]1Cc1c(OC)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O 1772611935 DEOBQVRUACXYKE-KRWDZBQOSA-N 466.530 5.519 30 1 JKEF Cc1ccccc1CN1CCC(Nc2nc(Oc3c(C)cc(C#N)cc3C)c3sccc3n2)CC1 1772613698 KIEVZFXCHBYLKA-UHFFFAOYSA-N 483.641 6.357 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1-c1ccncn1 1772623315 KVWLCPVAPWTWTQ-DEOSSOPVSA-N 489.457 5.264 30 1 JKEF O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)[C@H]1c1cccc(Br)c1)C1CC1 1857541824 LZRAWLGPIYPQSJ-KRWDZBQOSA-N 495.142 5.230 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356399778 GTPAIEJTUOCZON-XGDURFSCSA-N 472.754 6.357 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)[C@@H](O)[C@H](O)[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356437990 OCIKTLKJZUGMBU-DSUXNOTLSA-N 458.727 5.966 30 1 JKEF COc1cc2c(c(OC)c1CC=C(C)C)C[C@@H](C1=CC(=O)C(O)=C(CC=C(C)C)C1=O)CO2 2356565676 IEIFKNNADXZPPK-QGZVFWFLSA-N 452.547 5.010 30 1 JKEF CCCCCCCCC=CCCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C[C@H](C)OC=C2C1=O 2356581660 FIVJZCIHKWCKAY-MUAVYFROSA-N 472.666 7.097 30 1 JKEF C=C(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@@H]4Cc5c([nH]c6cccc(CC=C(C)C)c56)[C@]43C)C2=C[C@@H]1O 2356718746 FSJPEPBDGRAKLZ-JJBHJHHOSA-N 487.684 6.062 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]21C 2356721865 QSVUNIKEYUWHML-GKZQTATJSA-N 484.765 7.566 30 1 JKEF C=C1CC[C@H](O)[C@]2(C)C[C@H](O)CC(C)(C)C[C@@H]2C(C)=CC[C@H](O)[C@]2(C)C[C@@H](O)CC(C)(C)C[C@H]12 2356741465 OEWCWLOOKAMEIU-JRLFMRNUSA-N 476.742 5.782 30 1 JKEF C=C(CCC(=O)C(C)C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356777615 ZZWBEXLSHAANKK-XXGDZJQSSA-N 452.723 7.946 30 1 JKEF C=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 13474983 ZPSNELIJNCRWKW-UHFFFAOYSA-N 495.505 6.486 30 1 JKEF CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCN=[N+]=[N-])C/C(=C/CCCC(=O)O)C[C@H]12 27442389 IEVNGKIXSBJJPQ-CSDDOOCNSA-N 467.610 5.005 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cc3ccccc3s2)c1 28348172 CVHCLQXJULVHND-NDEPHWFRSA-N 460.562 6.351 30 1 JKEF CCCCC[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C(O)O1 38156469 MUQHQEASZCQEGG-LJAQVGFWSA-N 497.701 7.341 30 1 JKEF COC(=O)[C@@H](CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1 45256082 MPTQZGWUMPLUNN-MRXNPFEDSA-N 483.080 5.465 30 1 JKEF C#C/C=C\[C@@H](O)CCCCCCCCCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C 72107848 VIAGOLXCGUWNRZ-INHMWYDMSA-N 468.766 8.445 30 1 JKEF in-vitro C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(C4CC4)cc3n2C2CCC2)nc1)C(F)(F)F 96907037 HNIAFCCLWJVBGS-AWEZNQCLSA-N 488.535 5.406 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@@]3(C)CC[C@]21C 100783352 JCGXIYQLRYPHDG-XVLCPFEXSA-N 456.711 6.320 30 1 JKEF endogenous,in-man CC(=O)c1cccc(/N=C(\O)CSc2nc3c(-c4ccccc4)cnc-3c(O)n2C2CC2)c1 103688637 WOIMMAJQJDYSCQ-UHFFFAOYSA-N 458.543 5.673 30 1 JKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C/C(=N/Oc5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 169302536 SYGZOZXSXGKISC-KDWHTJDTSA-N 450.579 5.737 30 1 JKEF C=C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]12C)C(C)C 238739230 MOWVPMLDWHFFFT-FZHRCANWSA-N 472.754 8.036 30 1 JKEF N#Cc1cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1C(F)(F)F 587025229 FRAFOYNQUVTFSI-XMCHAPAWSA-N 458.509 5.590 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2cc1Br 587025561 LCLUMRWOXRMDBT-UHFFFAOYSA-N 483.475 8.460 30 1 JKEF CN(CCc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193864 ULTTXHYDFPONID-UHFFFAOYSA-N 456.933 5.511 30 1 JKEF C[C@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330622 ODJABAXHYRIUAH-RBBKRZOGSA-N 484.367 6.843 30 1 JKEF Nc1sc2c(c1C(=O)c1ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc1)CCCC2 587899105 SADBMBVUCCREOM-UHFFFAOYSA-N 497.447 5.457 30 1 JKEF CCn1c(C(=O)N(C)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 653798226 GXRUYGMDKDKERI-UHFFFAOYSA-N 479.665 5.902 30 1 JKEF COc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccccc4)nc4ccccc34)c2)cc1 653836223 LRWVQZDLCREUSK-KNTRCKAVSA-N 457.533 6.945 30 1 JKEF COc1ccc(N/C(C)=C2\C(=O)c3ccccc3[C@@]23NCCc2c(Cl)cc(Cl)cc23)cn1 963102648 DLGZQIMWFZQXGQ-ZDGAQAAHSA-N 466.368 5.369 30 1 JKEF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccccc1)c1ccc([C@H](C#N)c2ccc(F)cc2)cc1 963269093 FRFRCKRRISGDFB-YZNIXAGQSA-N 482.986 6.581 30 1 JKEF Cc1cccc([C@@]2(c3ccc(C#N)cc3)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)n1 963842533 YHFXJGKKLJDSFC-HLADLETHSA-N 497.595 5.499 30 1 JKEF CC1(C)C[C@@H](NC(=O)c2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)c2cc(F)ccc2O1 1772580837 KQIYKXHZLBPDTH-RUZDIDTESA-N 467.500 6.070 30 1 JKEF C=CCCCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21 1857543746 SSWISEYERDCPDG-UHFFFAOYSA-N 473.581 5.388 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(COc1coc(-c3ccc(Br)cc3)c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c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 26578142 KONCCLWVUNXYQJ-KBAUQXGESA-N 491.587 6.480 30 1 JKEF Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 33972840 MINXROHIKJGKPW-LJQANCHMSA-N 477.424 5.370 30 1 JKEF O=C1S/C(=N\c2ccccc2Cl)N(CCCNc2ccnc3cc(Cl)ccc23)C1=O 40881064 FCTXSEMBMMUDFB-QLYXXIJNSA-N 459.358 5.133 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](CCCC)C[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O 42835431 CJFXAKUNOBKWSJ-AYKPWVDMSA-N 472.754 6.977 30 1 JKEF CCN(CC)c1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2O)cc1 71715458 XQIBVSDHENUNGA-JXMROGBWSA-N 453.174 5.660 30 1 JKEF C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccc(F)cc2)OC1=O 96178536 MCLUYWYPALEDGG-WRONEBCDSA-N 487.575 5.930 30 1 JKEF COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2coc3ccccc3c2=O)cc1 103545089 QUMLBQGAQMXNTI-OAUQLRMZSA-N 499.563 5.989 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OCC)c(O)c([N+](=O)[O-])c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endogenous,in-man CC[C@@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CC1 299831124 NOOIQLUVAYRKPB-GFCCVEGCSA-N 471.417 5.135 30 1 JKEF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587485424 VEWULYOGJDDUQN-KGECBRHSSA-N 460.614 6.357 30 1 JKEF N#CC[C@]1(c2c[nH]c3ccc(Br)cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545401 LSKHHIOJDFUKCA-ZJSXRUAMSA-N 475.298 5.407 30 1 JKEF COC(=O)C(=O)c1c(-c2cc(F)ccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626650 YIZZKHFDTCQYBO-UHFFFAOYSA-N 451.269 5.506 30 1 JKEF CCOC(=O)c1c(-c2cc(F)c(F)c(Cl)c2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626781 ZUPDVLJLZBZEKC-UHFFFAOYSA-N 489.721 7.120 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1c([N+](=O)[O-])cccc12 587705358 NGHHVSUZNKZBMV-LILOVNGRSA-N 486.124 5.160 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1 587711032 IWFHJVDHMRCOQC-VPTHRUTESA-N 456.199 6.249 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)o1 587920571 JRUQCUJRXWJQCY-HYARGMPZSA-N 465.983 5.743 30 1 JKEF Cc1cc2c(cc1F)[C@](C[C@@](C)(O)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)NCC2 962143807 JGEIXZHMHIXGGM-CHWSQXEVSA-N 459.299 5.011 30 1 JKEF Cc1ccc(C(=O)CC[C@@]2(CCC(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)s1 963188943 BLKHCGYXWIOQED-UFHPHHKVSA-N 472.610 5.903 30 1 JKEF N#Cc1cccc([C@]2(c3ccc(C4OCCO4)cc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963200487 DTLKPKSFFFQGDC-CQTOTRCISA-N 497.598 6.019 30 1 JKEF Cc1ccc(-n2cc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c(C(C)(C)C)n2)cc1 963201519 GVHYOZQNVVMIOO-VMPREFPWSA-N 460.625 6.691 30 1 JKEF CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963202121 HRKDLBAZQQDASY-JZGWFFLPSA-N 450.582 5.762 30 1 JKEF COc1ccc2c(c1)[C@@H](C(C)(C)C1=CC(=O)c3ccccc3C1=O)N(Cc1ccc(F)cc1)CC2 963304773 VMHPTPAPCUXKBM-LJAQVGFWSA-N 469.556 5.966 30 1 JKEF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H](C)C(C)(C)C#N)c12 1772587294 IYDKJAGEUBFVQJ-HNNXBMFYSA-N 455.559 5.497 30 1 JKEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3Cl)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CC#N)CC1(F)F 1772654400 BFIIOBKKPXNIRP-MRWPNHQCSA-N 456.920 6.168 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(CO[C@@H](C(=O)OCC)c1ccc(C(F)(F)F)cc1)=CCC[C@@]1(C)O[C@H]21 1857641480 GBZQRWHHBUKUIX-ACRRGDEPSA-N 494.506 5.082 30 1 JKEF C[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]32C)[C@@H]2CC(C)(C)[C@H](O)[C@H](O)[C@@]21C=O 2356372281 BBAQTTPHVHPFBR-VKLJBMEZSA-N 486.737 5.536 30 1 JKEF CCCCCCCCCCCCCCCCCCC=CC=CCCCCCC[C@H](O)CCCC 2356469167 CIJPSHANCVXCAK-MGBGTMOVSA-N 476.874 11.642 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@@H]3c3ccoc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c1ccc2c(c1)c(/C=C1\CN(Cc3ccccc3)CCC1=O)cn2C(=O)c1ccccc1 13470156 HTVCHSRDDQXBHC-LFVJCYFKSA-N 450.538 5.197 30 1 JKEF CCCCCOc1cc(C(C)(C)C)ccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1 29412897 SUYGYEGECCEUPB-UHFFFAOYSA-N 491.723 5.500 30 1 JKEF CCc1c([C@@H](C#N)c2c(Cl)cccc2Cl)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O 40584569 QHNUMODVUBQRJO-HNNXBMFYSA-N 475.357 5.495 30 1 JKEF CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccccn5)CC4)cc3)oc12 66112897 ZYPHKPVYXZJGFZ-UHFFFAOYSA-N 479.584 5.531 30 1 JKEF CC/C(O)=C1\C(C(=O)c2c(O)c(CC=C(C)C)c(O)c3c(C)c(C)c(=O)oc23)=CCC[C@@H]1C 70454363 MJJZVOIXKVUBQD-YISVQYQQSA-N 452.547 6.091 30 1 JKEF biogenic,in-vitro N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccc(C(F)(F)F)cc3F)CC2)cc1 72101392 JZCSSJPWIBZWGH-XMMPIXPASA-N 482.481 5.095 30 1 JKEF CC(C)/N=C(\N)Nc1ccc(Oc2cccc(Oc3ccc(N/C(N)=N/C(C)C)cc3)c2)cc1 73196802 PEECWDLDLKLLLW-UHFFFAOYSA-N 460.582 5.541 30 1 JKEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2ccc(C#N)cc2)C1 82158536 FURRBEVEGPAPDH-LEWJYISDSA-N 483.616 5.329 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(C)CC2=C(C1)[C@@]1(C)CCC1=C(C)C2=O 85911646 UTSRTAUYLDAFIC-SAIUNTKASA-N 498.792 9.587 30 1 JKEF COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 95574860 QQVLKKGLVXANOK-NLXZVWKGSA-N 497.720 6.970 30 1 JKEF CC1=C2[C@H]3OC(=O)[C@@]4(C[C@H](c5cccc([N+](=O)[O-])c5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906684 NGNUZIGKYYDAOA-GIVBBRGKSA-N 486.524 5.014 30 1 JKEF N#Cc1c(-c2ccccc2)c(/C=N/c2cccc(C(F)(F)F)c2)c(=O)n2c1[nH]c1ccccc12 102939438 AXAMMYULZGYLJH-IBBHUPRXSA-N 456.427 6.089 30 1 JKEF Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F 103212666 GLRDLCILUOOCMI-UHFFFAOYSA-N 458.280 5.525 30 1 JKEF COC(=O)[C@H](CCSC)N(C)C(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1 103301042 IHVZDNOKUZYHMF-KRWDZBQOSA-N 497.107 5.807 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 104003438 JOFDPRDQSMSIDT-XXBRTLJISA-N 478.383 5.092 30 1 JKEF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@](C)(CC[C@H]5[C@@](C)(C=O)[C@H](O)CC[C@]45C)CC3=CC(=O)[C@@H]12 238782976 AEHNGXKQQZDWGN-PPXVJYQKSA-N 470.694 5.498 30 1 JKEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(Cc4ccccc4)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253633581 HMRDIUPRZAHDHF-KDCFHFQWSA-N 462.678 5.682 30 1 JKEF C[C@H](CC[C@@H]1O[C@]1(C)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C 257623745 XOBQAKLXNUVCPN-KTPUWPHTSA-N 454.695 6.647 30 1 JKEF endogenous,in-man COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(c1ccc(C#Cc4ccccc4)cc1)[C@@H](C2)C3=O 587426621 FFDVLJPXUAYZHZ-JTSJOTPCSA-N 460.504 5.925 30 1 JKEF Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1CC(F)(F)F 587549544 QTCYUSPOOTYBJI-REWPJTCUSA-N 456.420 5.144 30 1 JKEF C=CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OCC)c1OCCC 587598001 SUOFGKHTEZVKKM-YWEHKCAJSA-N 460.526 6.011 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2ccc(Cl)cc2)N1 587695758 JLNDRSVIYAPPQB-DMZKTXOQSA-N 473.777 5.642 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(CC#N)s2)(c2ccccc2F)N1 587724888 AAXIDQVDQKXBDU-XMHCIUCPSA-N 459.359 5.681 30 1 JKEF CCCCCCCCCCCCCC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813703 PIRMIRARQCGDFG-NBGIEHNGSA-N 454.512 8.429 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc(Br)c(O)cc2cc1O 587886401 PDOPHBBWUJXSBS-UHFFFAOYSA-N 479.157 5.031 30 1 JKEF CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1I 587895440 QBXXGUBZSKQCPS-UHFFFAOYSA-N 486.180 5.432 30 1 JKEF COc1cccc(SCC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1 587896559 LJVGMKZZKUMDSD-UHFFFAOYSA-N 498.431 5.687 30 1 JKEF CCCCCCCCOc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1Br 587962416 XGZAPGXLZPUBMR-PMACEKPBSA-N 455.440 7.411 30 1 JKEF CC(C)C[C@]1(c2cccc(Br)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199370 YGFWYBYOFICVJY-SXOMAYOGSA-N 459.431 6.862 30 1 JKEF COc1ccc([C@@]2(c3ccccc3C(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1F 963206428 OUXUJTXALRBSIQ-MVSFAKPFSA-N 492.550 5.947 30 1 JKEF N=C(C[C@H](O)c1cc2ccccc2c2ccccc12)N/N=C/c1ccc(O)c(CN2CCCCC2)c1 1772628564 NBIDJPGMCDGKLG-WFWSRXIXSA-N 480.612 5.709 30 1 JKEF Cc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(F)c(C#N)c3)c3ccccc3C(=O)N2CC(C)C)s1 1857545150 IMJAEPOCSUCSRL-BJKOFHAPSA-N 461.562 5.643 30 1 JKEF CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCN3C(=O)/C(=N\OC)c4ccccc43)cc12 1857561471 MXXMGYKHQZYGLQ-BXVZCJGGSA-N 498.535 5.443 30 1 JKEF CCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2CC(C)C 1857774438 JTBRTFANYAUDGR-KRWDZBQOSA-N 484.633 6.621 30 1 JKEF C=C1C(=O)O[C@@H]2CC([C@H](C)CC[C@H](C)OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)=CC[C@@H]12 2356329975 NODRESUTQYDEFI-ZVUDAWLQSA-N 466.496 5.257 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)O 2356348670 ANMSZKXWXLXXHA-XXLOHLKESA-N 450.663 7.304 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]5CC[C@H](C(C)C)[C@]5(C)CC[C@]4(C)C3=CC(=O)[C@H]2C1(C)C 2356405548 WUHNYXBCMKFDKV-BAQWBUONSA-N 482.749 7.775 30 1 JKEF CC(=O)O[C@H](C[C@]1(C)OC1(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356539904 FOOICJVUXQJOTQ-QYWWQNOZSA-N 484.677 5.407 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](CCC(=O)C4(C)C)[C@]3(CC)CC[C@]12C 2356588743 FGNWCYYZFNFGTP-VTOCLPRHSA-N 454.783 9.259 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H]5CC[C@@]34C(=O)O5)[C@@H]12 2356647156 CTONZDMPRGEDGA-QYZNJCIZSA-N 454.695 6.540 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@@]3(CO)CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C)[C@@H]3[C@H]12 2356690638 FOKMPXXMXCCMNO-WZNSKDIYSA-N 468.678 5.721 30 1 JKEF C#CCN1C[C@H](COCCCC)Oc2cccc(Oc3ccc(C(C)(C)C)c(C)c3)c2S1(=O)=O 96021355 BGOIZRFAPVLLNA-JOCHJYFZSA-N 485.646 5.286 30 3 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(COCCCCC(C)(C)O)[C@H]2CC[C@@H]3C(C)C)C[C@@H](O)C[C@@H]1O 3960101 JBRAFUPBKAAICS-LTNBWTJJSA-N 460.699 5.721 30 1 JKEF C=CC[C@H]1c2ccc(F)cc2CC[C@@H]1NCC1CCC(CNS(=O)(=O)c2ccccc2)CC1 13804527 ZIYDLWAHMHYRTG-LXTXXINUSA-N 470.654 5.175 30 1 JKEF N#Cc1cnc2c(Cl)cc(NCc3cnc4ccccn34)cc2c1Nc1ccc(F)c(Cl)c1 14977399 QUBANRNSSFYJOT-UHFFFAOYSA-N 477.330 6.556 30 1 JKEF CCN(CC)C/C(O)=N/c1nc2cc3nc(/N=C(\O)CN(CC)CC)sc3c(C)c2s1 27186751 GTVOATVMZWAJJA-UHFFFAOYSA-N 462.645 5.074 30 1 JKEF CC(C)NCC[C@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 28112512 DNLHZFKGAAHGFI-HSZRJFAPSA-N 495.454 6.825 30 1 JKEF C[C@H](NS(=O)(=O)c1ccccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28704939 KUASQOVMKYHRQP-HRAATJIYSA-N 459.398 5.558 30 1 JKEF CCOc1ccc(Cc2nc3cc(/N=C(\N)c4ccsc4)ccc3n2CCN(CC)CC)cc1 34875357 ZCKDTLAYEJZFOJ-UHFFFAOYSA-N 475.662 5.466 30 1 JKEF COc1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Sc3ccccc3)=C(O)O2)cc1Cl 35013155 GJUGMDWQEUZCFN-RUZDIDTESA-N 459.007 6.719 30 1 JKEF CCCCCCCCCCCCCCCCCCOC[C@H](C[N+]1(C)CCC(O)CC1)OCC 43226529 NKRREVDOEXIBDT-GBYJYRDPSA-N 470.803 7.271 30 1 JKEF CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(C#N)cc4)nc4ccccc43)CC2)c1 71316004 KAXRBHADDUJIRA-UHFFFAOYSA-N 477.612 5.803 30 1 JKEF N#CCn1cc([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21 71329282 UGDFHKDERAZDTE-IBGZPJMESA-N 450.571 5.616 30 1 JKEF O=[N+]([O-])c1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1 73223764 UZAAKJVDELMOSM-LPYMAVHISA-N 471.336 5.470 30 1 JKEF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc(C#N)cc2)C1 82158796 OFKOYMGUHBXYSB-ROUUACIJSA-N 493.533 5.764 30 1 JKEF C=CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C 95560109 FFRGIVVMNHPPFO-VMPREFPWSA-N 471.576 5.031 30 1 JKEF N#Cc1c(-c2ccc(Br)cc2)nc(SCc2ccc(OC(F)(F)F)cc2)[nH]c1=O 103223333 LPCHRRLZDNFRLQ-UHFFFAOYSA-N 482.281 5.262 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2 103992476 WQWHZXJIPWFAGV-PMIVHWTLSA-N 462.340 5.185 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C 114383148 JPJFFXBKQYGGMF-OPRPSYRCSA-N 482.749 7.775 30 1 JKEF biogenic CCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCC 136829123 KDIOBJDKGGLUPU-MGBGTMOVSA-N 464.907 12.975 30 1 JKEF C=CCc1cc(OC)c(O[C@H](C)[C@H](OCCOCCCC)c2ccc(O)c(OC)c2)c(OC)c1 206030694 NZXLYJCCGPQASZ-BCHFMIIMSA-N 474.594 5.488 30 1 JKEF COc1ccc([C@H]2[C@H]3CCC[C@@H](C3=NOCc3ccccc3)[C@H](c3ccc(OC)cc3)N2C)cc1 253776879 CDDLDCBIWHFTJE-ZHTHUIBPSA-N 470.613 6.421 30 1 JKEF Cc1cc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc2cc1F 587110013 LNFISZVVNUGTHM-UHFFFAOYSA-N 454.345 7.507 30 1 JKEF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c12 587133779 CJJDBRCJNQENKN-UHFFFAOYSA-N 485.384 6.346 30 1 JKEF O=C1c2ccc(O)cc2O[C@]2(CCCc3nc(C#Cc4ccccc4)ccc32)[C@H]1c1ccc(F)cc1 587350104 WSTJQPVJARIQLT-SMCANUKXSA-N 475.519 5.917 30 1 JKEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601601 DUPGCVJMTQFIEE-DXRNTDSESA-N 498.619 6.625 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)NC(=C1CCCCC1)N2 587885250 ZEVIGEWMSLJPTM-UHFFFAOYSA-N 468.384 5.035 30 1 JKEF C=CCN(C[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12)C(=O)OCc1ccccc1 962634163 HHBHRVCVJMZSQR-XRKRLSELSA-N 467.613 5.299 30 1 JKEF C=CCc1c(C)nc(SC[C@@]2(C(C)(C)C)NCCc3cc(-c4ccccc4)ccc32)nc1O 962659751 AECLUNWYAJISOG-MUUNZHRXSA-N 459.659 6.066 30 1 JKEF COc1ccc2c(c1OC)[C@H](c1ccc(-c3ccccc3C#N)cc1)N(C(=O)c1ccccc1N)CC2 963137224 ILYHXLMOZMULQR-LJAQVGFWSA-N 489.575 5.613 30 1 JKEF N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2cccc(OCc3ccccc3)c2)n1 1772601434 ULHFTHRCYNGFEK-UHFFFAOYSA-N 454.461 5.133 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1-c1cncs1 1772618209 OTKVEFOMJKPZRM-QHCPKHFHSA-N 494.498 5.931 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(OC)cc4)cc3O2)cc1 1857534576 SGCNXJLUWZQLFN-OFVILXPXSA-N 458.510 5.163 30 1 JKEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cc(C#N)cs1 1857535743 AVAITWODBHWGBP-BJKOFHAPSA-N 472.545 5.206 30 1 JKEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(C(=O)O)ccc2C(F)(F)F)cc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c1ccc(C=C(Cl)c2cccc(C(Cl)=Cc3ccc(C#N)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 2356853999 BKAYJXRACNGPAY-UHFFFAOYSA-N 491.290 6.720 30 1 JKEF CC(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@H](C(=O)C=C(C)c2ccc(C)c(O)c2)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356859730 TYAYKSZLMAAMIP-LCIPZFHYSA-N 484.633 5.779 30 1 JKEF CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C 6716421 AEPKPMSGHMLCAO-UHFFFAOYSA-N 477.608 7.246 30 1 JKEF CCN(CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)C(C)C 13821759 SZPJCIMVCIVVOT-UHFFFAOYSA-N 467.700 6.109 30 1 JKEF CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)CCCC 49694918 ARVBLWRXDMMTTG-UHFFFAOYSA-O 478.719 8.258 30 1 JKEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCSC2)cc1 49807807 GMUQPDXQQKCKDS-UHFFFAOYSA-N 496.720 5.539 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@H](C)C2 85812186 VJOBFJFQZHOJSZ-XMMPIXPASA-N 456.711 8.245 30 1 JKEF biogenic,in-vitro COc1cc(OC)c(/C=C/C(=O)c2cc3c(c4c2OC(C)(C)CC4)OC(C)(C)CC3)c(OC)c1 95588651 FFFOUTMMTMIZIA-CMDGGOBGSA-N 466.574 5.816 30 1 JKEF CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(-c3ccc(C#N)cc3)ncn2c1 96284247 AQWOBUNPESIEIX-HSZRJFAPSA-N 478.581 5.521 30 1 JKEF CC(=O)C1=C(O)[C@@](C)(CC=C(C)C)C(O)=C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)C1=O 100088716 WWTZMJRKACJQRR-NDEPHWFRSA-N 498.572 5.216 30 1 JKEF in-vitro Cc1c(Cl)cccc1/N=C(\O)CSc1nc2nncc-2c(O)n1-c1ccccc1Cl 103893364 BXYLDOKGSXDXIM-UHFFFAOYSA-N 460.346 5.468 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 138011559 SPXKINNONQHLLM-HSZRJFAPSA-N 480.623 6.432 30 1 JKEF C=C[C@@](C)(CC/C=C(\C)CCC[C@@H](C)[C@@H](O)/C=C/C(=C)C)Oc1ccc(O)cc1CC(=O)OC 169290989 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587056735 KZCHQERDMOIAJN-UHFFFAOYSA-N 467.312 5.678 30 1 JKEF Cc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)c(Cl)c2)cc1F 587145652 PAQIKFLFWPDEHA-UHFFFAOYSA-N 472.791 8.035 30 1 JKEF CCCCCCCCOc1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cc1Br 587227979 CIYHGDWDSUKGRW-UHFFFAOYSA-N 486.454 5.966 30 1 JKEF Cc1cc(C)c2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc(C#N)c(N)nc1O2 587341736 ZVFWELJDUKDLAZ-PWUYWRBVSA-N 493.494 5.405 30 1 JKEF Cc1ccc([C@]2(c3cc(F)cc(F)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1F 962706318 XENHDOXZNGMPNR-FYYLOGMGSA-N 483.383 5.461 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12c1ccccc1C(=O)c1c(O)ccc([N+](=O)[O-])c12 963183200 AVRCBZOJYRAFTL-SETSBSEESA-N 487.515 5.260 30 1 JKEF Cc1ccc(-c2csc(N/N=C3\C(=O)N(Cc4ccccc4F)c4ccc(C)cc43)n2)cc1 1857582362 RTMNCUJEPBKHGL-OLFWJLLRSA-N 456.546 5.929 30 1 JKEF O=C(Nc1cnc2ccccc2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 1857631758 UMFXNOZTKAOITA-UHFFFAOYSA-N 467.912 5.106 30 1 JKEF 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Cc1ccc(C(C)(C)C)c(SC2=C(O)O[C@](CCc3ccccc3)(c3ccc(O)cc3)CC2=O)c1 27206785 WQSRPCPBCRQMIT-PMERELPUSA-N 488.649 7.335 30 1 JKEF N#Cc1ccccc1Nc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)C(=O)NC2=O 29049302 WUFWXEAREHVTSF-ITYLOYPMSA-N 477.568 5.011 30 1 JKEF O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccccc2)c(-c2ccccc2)c1/C(=N/O)c1ccccc1 43072863 YUSJNLNXVKPPMP-MHTZHOPKSA-N 492.966 6.672 30 1 JKEF CCCCCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N(CCCCCCC)C1=S 44265385 OOWUVZSCUJKBIT-UHFFFAOYSA-N 464.719 7.300 30 1 JKEF N#CCc1c(C(=O)N[C@H]2CCc3ccccc32)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45337076 OZZVGHKEPQBHOZ-QHCPKHFHSA-N 487.390 6.329 30 1 JKEF O=C(/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccc(Cl)cc1 71334907 KYHGSDBZLLKHSB-VVEOGCPPSA-N 490.709 6.160 30 1 JKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C 95619509 RSYAFUAKPCXDDM-PYSPWJEMSA-N 454.695 7.010 30 1 JKEF endogenous,in-man CCCC[C@H](CC)C(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C 103098811 KWZBHABSDSFOLH-HTUYVYHWSA-N 486.693 6.600 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]34C)[C@H]12 119396438 YTLCVRQYWKFDSE-JQFMPIGUSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CC[C@@H](C)C(=O)[C@]12C(=O)C=C(O)[C@@H](C[C@H](CC=C(C)C)[C@@]1(C)CC/C=C(\C)CCC=C(C)C)C2=O 169370220 PBOGLNZYQKLFOG-GGNGHYBKSA-N 482.705 7.653 30 1 JKEF C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(Cl)[S@@](=O)CCc1ccccc1 299805781 DCNDNLARTYMCPA-BPGDQVLRSA-N 471.062 5.400 30 1 JKEF Fc1ccc(-n2nnc(-c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)c2C2CC2)cc1 587168183 FKGMSLBYYWKOLF-UHFFFAOYSA-N 455.337 5.865 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)nc2-c2ccc(Cl)cc2)N1 587694626 HMBVFGALGFWBOV-DMZKTXOQSA-N 473.777 5.642 30 1 JKEF COc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878245 TYUNJMVOQWIVCV-UHFFFAOYSA-N 490.387 5.365 30 1 JKEF CC#CCCCCCCCc1nc2cc(OCCCCCCCC)c(Br)cc2[nH]1 587957192 SCJMNAAURQXKCW-UHFFFAOYSA-N 461.488 7.971 30 1 JKEF C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](OCc1cn(Cc2ccccc2)nn1)c1ccnc2ccc(OC)cc12 653914371 KQWFAYCGWJGGKX-QWTJTPASSA-N 495.627 5.038 30 1 JKEF COc1ccc(-c2nn(CCC#N)cc2[C@@H]2c3ccsc3CCN2Cc2cccn2C)cc1OC 962400320 UGCYQEBSJCRLIE-MHZLTWQESA-N 487.629 5.029 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CC(F)(C(=O)O)C(=O)O)OC 1911584122 VSLGNBVETXWRGU-XPTLAUCJSA-N 474.610 5.850 30 1 JKEF CO[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2C1)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4=O 2356354782 PYXNLACPXMOUGS-JUKQXWTFSA-N 456.711 6.871 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1C=C[C@@H]2[C@H](C[C@@H]3[C@H](Nc4ccccc4)CC[C@@H]32)C1 2356369148 CNKLVGKFSPBVRP-PLITXMFPSA-N 484.728 6.476 30 1 JKEF C=C(CO)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356455252 MBAMDFUPHOFPJE-DCFWQFSVSA-N 470.694 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2356474198 IHZJKNBNGKTJDC-JZNBNTJYSA-N 494.672 6.664 30 1 JKEF C=C(C)[C@H](O)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3 2356535713 HPSNYACQJUVHEL-YLGVBSONSA-N 458.727 6.421 30 1 JKEF COC(=O)C(C)=CCC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 2356608220 IXPDIUMIZWYCMH-LQYUZTAMSA-N 484.721 6.811 30 1 JKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356611614 CSROHPNYMLLUPI-KIRMJQDWSA-N 452.767 9.013 30 1 JKEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@H]1NC(=O)[C@@H](C(C)C)NC1=O 2356676771 YLYVEDGFLNUJTJ-CLJLJLNGSA-N 489.704 5.831 30 1 JKEF C=C1C[C@@H]2C(=CC[C@@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@H]12 2356696865 XDDHMJIDSMQIEG-CMKZAZAXSA-N 452.679 7.384 30 1 JKEF C=C1CC[C@]2(C(=O)OC)C[C@@H]3C[C@]34C3=CC=C5C(C)=C(O)C(=O)C(C)=C5[C@]35C[C@@H]5C[C@]43C[C@@]23C1 2356708381 NPMIZMPSLFBYRK-WCWGQMHQSA-N 456.582 5.680 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)c3cc(C)c4c(c3C=C[C@]12C)CCC(=O)C4(C)C)C(C)C 2356863855 VIQLWFNMYGPXTQ-GPHULSNESA-N 478.673 6.153 30 1 JKEF CC(C)(C)C(=O)OCN1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)O[C@H]1C(F)(F)F 13439675 TZSPNXHHNKONFA-SFHVURJKSA-N 452.498 5.794 30 1 JKEF C[C@]12CC[C@@](C)(C(=O)O)C[C@@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@@]1(C)CC2 15110886 GSEPOEIKWTXTHS-BCGSDQCDSA-N 486.693 5.385 30 1 JKEF endogenous,in-man CCc1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccc(Cl)cc1)c1ccc(N(C)C)cc1 18153012 CKWUIGZKSXOBKG-HDHSQFQWSA-N 458.953 5.672 30 1 JKEF Cc1cc(SC2=C(O)O[C@](CCc3cncs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 26395497 YGYQJZBZPDQUPC-VWLOTQADSA-N 475.676 6.078 30 1 JKEF CCC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccc(C(F)(F)F)cc1 40873127 JDSAQWFXKXGTAI-XAXSJJNISA-N 472.294 6.450 30 1 JKEF COc1cccc(Oc2cccc3c2c(/C=C/C(O)=N/S(=O)(=O)c2ccc(F)c(F)c2)cn3C)c1 40914701 ZHFSBGMQULFXQE-FMIVXFBMSA-N 498.507 5.616 30 1 JKEF CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H](Cc1ccc(F)cc1)[C@@H]1CCCNC1 45322688 OPDMMKQMLPDIPW-UTKZUKDTSA-N 490.463 5.680 30 1 JKEF C[C@@H](O)C1(CNC(=O)c2cc3cc(C#N)ccc3n2Cc2cccc(OC(F)(F)F)c2)CCCC1 71317412 WWKJQFRXXDDEDF-QGZVFWFLSA-N 485.506 5.131 30 1 JKEF C=CCN(CC=C)c1nc(NCc2c(C)cccc2Cl)nc(Oc2ccc(OC)cc2)n1 82066214 PSISAMJJOAKHQY-UHFFFAOYSA-N 451.958 5.425 30 1 JKEF CC#C[C@]1(NC=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4ocnc4c3)C[C@@]21C 82151003 IXMWYDAQMMZUOZ-DTBAVYRLSA-N 454.570 5.235 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCCCC 85831315 DUCBDPSSCKLKQI-CONSDPRKSA-N 468.851 10.281 30 1 JKEF endogenous,in-man N#Cc1cc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)ccc1Oc1ccccc1-c1ccccc1 95584681 FSUAUKQOVGGBDB-UHFFFAOYSA-N 496.470 5.627 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COc2cccc(C(C)(C)O)c2)C[C@@H](O)C[C@@H]1O 102195011 VGFVBXSHQJLSKO-FNHUCILJSA-N 480.689 6.070 30 1 JKEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc(C#N)cc2)C1 105184855 AICAHWPQJFZLAB-LNFZEJCMSA-N 485.676 6.149 30 1 JKEF CCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#C[Si](CC)(CC)CC 195463897 VLUXFOSSLBVKER-KEFHIVFGSA-N 480.765 7.030 30 1 JKEF C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C 255279708 XANCISIMFMVUPX-SRQKGLIQSA-N 482.793 8.986 30 1 JKEF CC(=O)O[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC[C@H](C)C(=O)O1 261517199 DIXPXGJACWFTMI-JHRKBXTDSA-N 456.623 5.408 30 1 JKEF CCOC1=C[C@@]2(C)C(=CC1=O)C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H]1O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@@H]12 473089183 KNVFXWVMUXHRKS-ZAKGSTFMSA-N 452.635 5.838 30 1 JKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12 587117999 IDLDJKCARWXQDW-UHFFFAOYSA-N 485.363 5.431 30 1 JKEF FC(F)(F)c1cc2nc(-c3ccccc3)cc(-c3nc4cnc(C(F)(F)C(F)(F)F)cc4[nH]3)n2n1 587119304 AZDYPSYBBBMMHQ-UHFFFAOYSA-N 498.337 6.008 30 1 JKEF CCCCCCCCOc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c(O)c1 587521024 HMZOPNRAFCXFQE-MGBGTMOVSA-N 498.663 7.919 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc([N+](=O)[O-])c1OCc1ccccc1 587893896 JFFVYQLNAQFQMN-UHFFFAOYSA-N 487.314 5.330 30 1 JKEF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/c1ccc(C#N)cc1 653799329 KSHJRVUJCHNWKS-RMKNXTFCSA-N 473.895 5.698 30 1 JKEF CC(C)[C@]1(CB2OC(C)(C)C(C)(C)O2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964734 ZBRYUTHRLOSNJK-QHCPKHFHSA-N 453.354 5.300 30 1 JKEF C/C(=N\Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)c1ccc(F)cc1 1772624553 WQLHYGLQUAJXEC-MZJWZYIUSA-N 461.950 5.031 30 1 JKEF O=[N+]([O-])c1cccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3[C@@H]2Nc2nccs2)c1 1857651118 UKDYAWHJWKZVGF-VUEBRRCKSA-N 454.515 5.590 30 1 JKEF C[C@H](C=O)CCCCC[C@@H](CCC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1)Cc1ccc(O)cc1 2356294930 WDGGGYMAXSWHNS-FIXSFTCYSA-N 453.603 5.164 30 1 JKEF C=C[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)[C@]3(C)CC[C@@]23C[C@]13CCC(=O)OC 2356397707 QNZKHYAIUBIBMQ-LVAACNSSSA-N 468.678 6.643 30 1 JKEF C[C@@H]1[C@@H]2C3=C(O)C(=O)[C@H]4[C@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@]54C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C 2356404204 HBMFUYIFUOPBGL-DNCUTKQLSA-N 472.710 6.062 30 1 JKEF CCCCCCCc1c(C(=O)O)c(O)cc2c1[C@@]1(C(=O)O2)C(CCCCC)=CC(=O)C=C1OC 2356445634 ILMQUPCCDYOJLD-HHHXNRCGSA-N 470.562 5.380 30 1 JKEF C=C1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 2356465963 MTUVYABTSXSTTD-HSULVDOJSA-N 456.711 7.090 30 1 JKEF CCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCCCCCCCC(C)=O 2356510635 GGLVMKYMLYCFPC-YTTGMZPUSA-N 494.845 10.058 30 1 JKEF C=C(C)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)C)CCC(=CCCc1ccoc1)C(=O)O 2356559483 DZPBFEXVCLRVDF-NDEPHWFRSA-N 452.679 9.005 30 1 JKEF CC1=C2[C@H](OC(=O)[C@H](C)C3=C[C@]4(C)[C@H](C)CCC[C@@H]4CC3=O)[C@@]3(C)[C@@H](CCC[C@H]3C)C[C@]2(O)OC1=O 2356620063 DASNIXBCYXERSH-MRDRXMKUSA-N 498.660 5.284 30 1 JKEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4C[C@H](OC(=O)C=Cc4ccccc4)[C@@]3(C2)[C@H]1O 2356641081 CVSUJRUFHAZNHK-VITFYDMGSA-N 464.602 5.246 30 1 JKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)C=Cc2ccc(O)cc2OC)c1O 2356655782 LZSUTCMOKIJOBI-IBGZPJMESA-N 452.547 5.808 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)C=CC(=O)C(C)(C)C1=CC3)C(=O)O 2356691159 ZJBYEJNGZLUWAV-BDKRKZDDSA-N 450.663 7.448 30 1 JKEF CC(C)Oc1ccc(F)cc1-c1cc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]n1 61898785 GBCOYSBTXSECBX-UHFFFAOYSA-N 489.391 5.971 30 3 JKEF COc1ccc(CCN(C)[C@@H]2CCC[C@@H]([C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC 13861384 GGMRORCMNUZGCM-OQYYAWADSA-N 494.676 5.872 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 31769203 JGNPDWQZTUZFHK-FLBFYCMKSA-N 470.694 7.660 30 1 JKEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C=O)CC[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 33830075 CDOKUYLTAYCBST-VFOUBCKUSA-N 484.677 6.507 30 1 JKEF biogenic,in-vitro C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1O[C@H](C(=O)O)c1ccccc1 36175899 XQYWOPDIQWBIKC-SANMLTNESA-N 455.558 5.592 30 1 JKEF N#Cc1cccc(-c2ccc([C@H](NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCNCC3)cc2)c1 38157870 VYAXNDGTGFRSTP-MHZLTWQESA-N 473.983 5.725 30 1 JKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C(C(=O)C[C@H]5C(C)(C)[C@H](O)CC[C@]45C)[C@@]3(C)C[C@@H](O)[C@@]21C 39108869 YEUIANWBIIZWTM-KORLLVGLSA-N 470.694 5.498 30 1 JKEF C=C[C@](C)(CC/C=C(\C)C[C@@H]1C=C(C)C(=O)[C@H]1C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 40950790 GWQBAQDVEGIWJQ-XFMKPAESSA-N 466.618 6.275 30 1 JKEF CCCCCCCN(C(=O)Nc1cccc(OC)c1)[C@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1 44138018 NKNMHORCFVBSHD-QHCPKHFHSA-N 498.689 6.622 30 1 JKEF CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)N(C)Cc1ccccc1 49777117 CXERAUPCOHRKQP-WJOKGBTCSA-N 494.764 9.011 30 1 JKEF Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 53226471 SUHXJJURNJBVSU-UHFFFAOYSA-N 485.469 5.499 30 1 JKEF CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCC#N)c2)n1 63540269 DILZQOYOWSNWDQ-UHFFFAOYSA-N 466.545 5.220 30 1 JKEF CCCCCCCCCCCCCCOc1ccc(CCc2cccc(O)c2C(=O)O)cc1 73223732 JECMMFCTNKNJEF-UHFFFAOYSA-N 454.651 7.956 30 1 JKEF COc1cc(/C(O)=N/c2ccc3nc(-c4cccc(C(F)(F)F)c4)nn3c2)cc(OC)c1OC 82079250 SMRGPHNLUNHYJD-UHFFFAOYSA-N 472.423 5.077 30 1 JKEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2ccc(C#N)cc2)C1 82158538 FURRBEVEGPAPDH-SFTDATJTSA-N 483.616 5.329 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C=C(C)OC=C2C1=O 85932983 YEGFGOHUKJZOPE-GDLZYMKVSA-N 472.666 7.446 30 1 JKEF COCCOc1ccccc1[C@@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176483 XWVXIHGMEYLOBZ-XMMPIXPASA-N 491.609 5.956 30 1 JKEF CCC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@@H]2C[C@](c3ccc(F)cc3)(CO2)[C@H]1C/C=C/CCCC(=O)O 101468582 HTNWSTJPPVZHOV-SRYFQTCBSA-N 468.609 5.656 30 1 JKEF 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476.523 6.349 30 1 JKEF COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625286 AHVSZKARYJDNKP-UHFFFAOYSA-N 455.276 6.678 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(Br)c1 587878778 UBKAZPNVGAZVDS-UHFFFAOYSA-N 475.995 5.229 30 1 JKEF CCn1c(S)nnc1-c1cccc(COc2ccccc2C#Cc2cc(Cl)ccc2OC)c1 587919058 QRNWHXAGORTMEA-UHFFFAOYSA-N 476.001 5.895 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587961892 VCKFNDJQZDIHDS-KTKRTIGZSA-N 479.753 9.198 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@@]43C)[C@@H]1CC=C2C(=O)Cn1cncn1 653753043 NCFGPEIXDFUQPX-IRGTZXILSA-N 477.649 5.448 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)Oc1cccc2c1C(=O)C=C(C)C2=O 653776536 DOOZMLUQOWOSSJ-UHFFFAOYSA-N 454.651 8.179 30 1 JKEF Cc1cc2c(cc1F)[C@@](c1ccccc1)(c1ccc3[nH]c(-c4ccc(C#N)cc4)nc3c1)NCC2 962369780 AXDNALXMNNUJJS-SSEXGKCCSA-N 458.540 5.987 30 1 JKEF C#CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)C[C@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962731248 QQNJXDSQHZJJDS-NWWUHRASSA-N 499.573 5.421 30 1 JKEF CC1(C)CC(=O)/C(=C\Nc2ccc(OC(F)(F)F)cc2)[C@@]2(C1)NCCc1c(C(=O)O)cccc12 963131069 MDUMOYOXUHEMCB-RPISRQAYSA-N 474.479 5.010 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1)c1ccc(CN2CC=CC2)cc1 963190264 DUYUVDMUNPHFSC-HEVIKAOCSA-N 481.643 6.473 30 1 JKEF CC(=O)Nc1cccc2c1-c1ccccc1[C@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963208867 UJOOZMGBZCVAEM-IGYGKHONSA-N 455.561 6.040 30 1 JKEF COc1ccc([C@@H]2NCCc3ccc(O)cc32)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N 963340021 DYPSKLSFNBVZEB-QHCPKHFHSA-N 485.531 5.522 30 1 JKEF COc1cc(Nc2ncccc2/N=C/c2nc3cc(OC)c(OC)c(OC)c3s2)cc(OC)c1 1772584408 KZAROCBXUKTDGH-LGJNPRDNSA-N 480.546 5.229 30 1 JKEF N#Cc1ccc(N2CC[C@H](CN3CCC([C@]4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1 1857566222 PVXVJMFKKBQPAS-NJHZRGNWSA-N 468.689 5.328 30 1 JKEF Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(C#N)c(OCCCN4CCCC4)cc3n2)o1 1857757263 CTLBSSWLVZIRCU-UHFFFAOYSA-N 473.621 5.046 30 1 JKEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)([C@@H]3[C@H]4OC[C@H](OC(C)=O)[C@H]3[C@@H](OC(=O)CC(C)C)O4)[C@H]12 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C=C(C(=O)C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@]3(C)CC[C@H](O)[C@@H](C)[C@@H]3CC[C@]12O)C(C)C 2356590501 QCBCGVWZWOBQEI-TXTQINNHSA-N 460.699 5.145 30 1 JKEF C=C(C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C)[C@@H]1[C@H](C)[C@H](O)[C@](C)(O)[C@H]1C(C)=CC 2356842033 MKFMMHJMUPASHO-WSLIOGQVSA-N 471.638 5.064 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(C)C 2356875843 ZGEUGFJOGKOWQS-AXNRYREOSA-N 482.705 7.177 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl 2927509 CMUADXRSHWMMJB-RTTNOOPASA-N 465.977 6.504 30 1 JKEF O=C(/C=C/c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 29052017 ZJRQIKQEZRRCCS-HNQUOIGGSA-N 476.946 5.281 30 1 JKEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2s1 36381518 DEFCRCHSGYRKLO-UHFFFAOYSA-N 456.548 6.057 30 1 JKEF Cc1[nH]c2ccccc2c1/C=N/c1nc(-c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)co1 40379751 DXTMYJCZRWNGLX-IPPBACCNSA-N 450.929 7.684 30 1 JKEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)ccc1O 40873016 XKNJJXXYEJKOGK-VMPITWQZSA-N 478.353 5.405 30 1 JKEF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(C#N)cc1 82158855 DZYRKLZDGHAWDE-UHFFFAOYSA-N 467.617 6.058 30 1 JKEF C=C[C@@]1(C)C[C@H](c2ccccc2)Nc2c3c(-c4ccccc4)cc(C(F)(F)F)c(C#N)c3nn21 103173788 DQGRVIRXEXGNLJ-GJZUVCINSA-N 458.487 7.052 30 1 JKEF COc1ccc([C@@H]2CC3=NC(C)=C(/C(O)=N/c4cccc(C)n4)[C@H](c4ccccn4)C3=C(O)C2)cc1 103931428 RYFAZTZDPUYGLX-NGOKVRLYSA-N 480.568 6.284 30 1 JKEF COCc1cnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1 150253934 RDODUIHYKKDXGK-UHFFFAOYSA-N 468.601 5.691 30 1 JKEF C=Cc1ccc(C(=O)OCC[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@]34C(=O)O)cc1 195362933 REMMRMMQUKNHTE-WEPBRUNOSA-N 476.613 5.801 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2C[C@@H]3O[C@@]4(CC[C@H](C)CN4)[C@@H](C)[C@@H]3[C@]21C 255263946 RXXUCAGMQFJVMA-NSZIXHGWSA-N 469.666 5.037 30 1 JKEF COc1ccc2nc3cc(Cl)ccc3c(N/C(=N/CCCN3CCCCC3)C(C)C)c2n1 299866306 VRBXGAVBZFGBAE-UHFFFAOYSA-N 454.018 5.787 30 1 JKEF CN1C=CC=CC1=C1C=CC(=NC(=O)c2ccc(C(=O)N=C3C=CC(=C4C=CC=CN4C)C=C3)cc2)C=C1 377848830 ACLZKIJZDOPFDI-UHFFFAOYSA-N 498.586 5.640 30 1 JKEF O=C1c2ccc(O)cc2O[C@]2(C(=O)C=Cc3cc(Br)ccc32)[C@H]1c1ccc(F)cc1 587323587 LEYWQLFXKUFJQU-LADGPHEKSA-N 465.274 5.144 30 1 JKEF N#CC[C@@]1(c2ccc(I)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337726 ONKTYMKSGCKMTQ-GGAORHGYSA-N 499.279 5.304 30 1 JKEF CCCCCCCCCCCCC[C@@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357582 VOFPXYMWGOVGQV-MFMCTBQISA-N 468.653 8.740 30 1 JKEF CCCCCCCCCCC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600246 NFAJXOWAKYXOGO-MVSFAKPFSA-N 472.625 8.170 30 1 JKEF CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#Cc3cc(Cl)ccc3OC)c2)nc1C 587920963 QQBVDUQGSGLEDC-UHFFFAOYSA-N 484.017 6.392 30 1 JKEF C=C(C(=O)O)[C@@H]1CC[C@H](C)C2=C(C1)[C@@]1(C)C[C@@H]2[C@](C(=O)O)([C@@H]2CC[C@H](C)[C@@H]3CC(=O)C(C)=C3C2)C1 653723497 AJKILAIVVZEGJG-XZZXIMDGSA-N 480.645 6.203 30 1 JKEF N#CCCC[C@]1(c2ccc(C(F)(F)F)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926733 UOUAMMUCFPHEER-AZGAKELHSA-N 496.485 5.740 30 1 JKEF N#CC[C@@]1(c2cccc(OC(F)F)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953727 JZUFQUCBNAQWTQ-QFIPXVFZSA-N 452.423 5.115 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5C[C@@H]6C[C@@H]7C[C@H](O)[C@H](O)C[C@@H]7[C@@]6(CC3)[C@@]5(C)N4)=CC(C)=C2C1 2356354582 MZIMVJUCPNOZPN-BSWOYBPLSA-N 491.760 6.464 30 1 JKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)C(=O)[C@H](O)[C@]3(C)CC[C@@]12C 2356441061 CTRBGLUFTHFANI-PLZNEWNISA-N 450.619 5.783 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1 2356641320 LYEZOYFGSGIXDZ-SSEXGKCCSA-N 464.819 10.855 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4[C@H](C)[C@H](C=O)CC[C@@]4(C)CC[C@@]23C)C1(C)C 2356687119 FGDWEZONZSARPZ-RFQPGTBQSA-N 484.765 7.855 30 1 JKEF C=C(C(C)C)[C@@H](O)C[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356767176 RXQOOYBFLCBOHH-SFAPLILESA-N 472.754 6.357 30 1 JKEF COC(=O)C(C)=CCC[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)C=CC(=O)C(C)(C)[C@H]1CC3 2356872182 YQAPMBXWOXXAAD-CIKWUHPCSA-N 496.688 5.766 30 1 JKEF Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(C#N)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95567728 GZFMOWKBRBWABR-HHHXNRCGSA-N 474.520 5.373 30 3 JKEF C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(OC)c(O)c4oc13)C=C[C@](C)(CCC=C(C)C)O2 14681543 BOBRDBAIQPTNJJ-LJAQVGFWSA-N 476.569 6.740 30 1 JKEF biogenic CCN(CC)CC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27086243 CLTZYVZRCAOKFU-ZWGGWCRMSA-N 489.969 6.061 30 1 JKEF Cc1ccc(C(C)(C)C)c(SC2=C(O)O[C@@](CCc3ccc(O)cc3)(c3ccccc3)CC2=O)c1 27199109 TZSDTRGLGXPHPD-SSEXGKCCSA-N 488.649 7.335 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCC(F)(F)C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 27552826 OUCLWOMRWNRDCS-YYUNBBJJSA-N 480.680 6.730 30 1 JKEF CC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C#N 28902997 KSJQOSXAKMGPBK-UHFFFAOYSA-N 458.776 7.232 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OCCCO)[C@H]1O 29327460 FZEXGDDBXLBRTD-ULUZHYJTSA-N 490.725 5.082 30 1 JKEF N#Cc1ccc(N[C@@H](CC2CCCCC2)C(=O)NCc2cc(F)c(F)cc2F)c2ccccc12 45302450 SYULKPZEWIEWLV-SANMLTNESA-N 465.519 6.196 30 1 JKEF C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccccc2)OC1=O 68151213 YBDFPAYNZHIEFN-LGGPFLRQSA-N 469.585 5.791 30 1 JKEF COC(=O)CCSC/C=C(\C)CCn1cc(CCc2ccc(-c3cccc(C#N)c3)cc2)nn1 84714125 BDVNEFNFHZKKGB-FYJGNVAPSA-N 474.630 5.235 30 1 JKEF C=C1C[C@]2(CC[C@@H]([C@H]3CC[C@@H]4CCCC[C@]4(O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C 85547170 RRQBGIZTCDDYPJ-YFLGCGBGSA-N 452.723 7.444 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCC 85831299 QNOXEINYPHZJBN-JSOSNVBQSA-N 468.851 10.281 30 1 JKEF endogenous,in-man CCC#CC[C@H](C)[C@H](O)C#C[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@]2(c3ccc(F)cc3)CO[C@@H]1C2 101168258 ISFYVTPFEUJCBH-LPEFLNIQSA-N 466.593 5.104 30 1 JKEF CC1(C)[C@H](/C=C/Br)[C@H]1CC(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1 103215979 XYAQJSILHOPAEV-GLAOTFETSA-N 458.327 6.297 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C=O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118915239 FAQRUJCAUFLERP-JMHMNFSOSA-N 454.739 7.594 30 1 JKEF in-vitro C[C@]1(c2ccc(F)cc2)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@]3(C)[C@]2(C(=O)CF)O1 253636114 JEJGWLZHWOVGNK-FVWVOVLMSA-N 470.556 5.443 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)[C@@H]4O[C@@H](OC4=O)C(C)(C)[C@@H]3CC[C@]21C 255221234 JKVLECODSCOIBO-IJXBPPAZSA-N 454.695 7.152 30 1 JKEF C/C(=C\C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O 255287287 ZLKQLOYEUXWDJK-SXUMNHNJSA-N 470.694 6.413 30 1 JKEF COc1cc([C@H](C)n2cnc3cc(C#CCCO)ccc32)ccc1OCc1ccc(C(F)(F)F)nc1 473159126 IHVVNQIYQOLNQR-SFHVURJKSA-N 495.501 5.381 30 1 JKEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587086504 BLHOROFTODDCGW-UHFFFAOYSA-N 480.617 5.197 30 1 JKEF FC(F)(F)c1cc(Br)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587089814 CIHGSGUJGCYACN-UHFFFAOYSA-N 483.050 6.269 30 1 JKEF O=c1c(-c2nc3c(F)c(F)c(F)cc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587112587 WKVJGAIGJPTOJW-UHFFFAOYSA-N 491.313 5.895 30 1 JKEF CCC[C@@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199265 CJUORQPVYUKWLF-VWLOTQADSA-N 484.987 6.810 30 1 JKEF CC(C)(C)C(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587621377 COOUPPMNLPNSPJ-UHFFFAOYSA-N 488.201 6.325 30 1 JKEF C=CCN(CC=C)Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587740301 JDEHRUHSWBVFSL-UPCLLVRISA-N 459.403 5.394 30 1 JKEF Cc1cccc2c3c(ccc12)C1=C(C(=O)[C@@]32N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@H](C)CO1 587832236 AYMJZBCSJNYXHO-WDYLCZHCSA-N 492.388 5.788 30 1 JKEF CSc1sc(C#N)c2c1[C@@]1(CC(C)(C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587850914 GLNCTLFOGPXUCN-FIKIJFGZSA-N 465.457 5.993 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(OC(F)(F)F)c2[nH]1 587962272 CHWYYFZJQWNGJE-WKKYHVCESA-N 476.583 7.398 30 1 JKEF C#CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC 653781597 JJIIHFPHPVUYOX-UHFFFAOYSA-N 450.623 5.280 30 1 JKEF COc1ccc2c(c1OC)[C@]1(C(Cl)=C(NCc3ccccc3)C(=O)c3ccccc31)N(C)[C@H](C)C2 962625399 MGAKJESSXDDZSY-LDLUVENISA-N 489.015 5.260 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccccc1Oc1cccc(Cl)c1 963188653 KOSJTBJWJPXQPY-YTMVLYRLSA-N 450.969 7.345 30 1 JKEF C[C@@]1(c2cc(Cl)cc(I)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc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c1cc(C=CC(=O)c2ccc3c(c2O)CCC(C)(C)O3)cc2c1OC(C)(C)C=C2 2356644471 HVIDBSFBKXOQKK-UHFFFAOYSA-N 458.598 7.085 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)C(=O)C[C@H](O)[C@]4(C)C(=O)O)C(C)C 2356660078 DFBCVZCHRMESFM-VMEUHZTQSA-N 484.721 6.659 30 1 JKEF C=C(CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C 2356662583 XKWUSRDPCNKMFH-YZZFAOIYSA-N 484.765 8.117 30 1 JKEF CCCCCCCCCCCCCCCCN[C]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 2356865489 BJFLPGIUTSFJMQ-UHFFFAOYSA-N 465.746 8.706 30 1 JKEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2c1 3919233 CHLJRXIFRPILDX-VCTRFXNDSA-N 453.494 5.273 30 1 JKEF in-vivo C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)[C@@H](C(=O)O)c1ccccc1 11687177 ORMOZCXJOWQKKH-AREMUKBSSA-N 454.574 5.477 30 1 JKEF CC(C)=CCC[C@@]1(C)OC2=C(C(=O)c3c(Br)c(O)cc(O)c3C2=O)[C@@H]2C=C(C)CC[C@@H]21 14587183 DONXAKUQFKTOAJ-OKXMYEFYSA-N 487.390 6.001 30 1 JKEF CC(C)N(CCN(C(=O)Nc1cc(F)cc(F)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C 28649923 JKOOPSADPKSMQR-TZIIFLTASA-N 494.630 6.300 30 1 JKEF O=C(C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1C(F)(F)F 36177764 YDUWLXNCMCEQPS-UHFFFAOYSA-N 482.220 6.827 30 1 JKEF CCCCCCCCCCCC[C@H]1CCC[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1 38150962 DQRPYJUUBLRUHZ-LBNVMWSVSA-N 484.769 8.468 30 1 JKEF COCCOCCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1 38461578 HUTPYNAKUZRRRO-MDZDMXLPSA-N 482.554 5.060 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)/C=C/CCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 40723343 FDGRGXLYGSXKRF-RCJYRIIHSA-N 456.711 6.651 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40936726 AJEHNIZLIUZFSM-OGQZAPFVSA-N 482.705 7.048 30 1 JKEF CCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OC[C@H](O)CO)cc1 43422721 VWVKGXCKCCHIJC-GZFOEYMMSA-N 476.698 6.846 30 1 JKEF CCCCCCCCCCCCNC(=O)CC[C@@H](C)OC(=O)OCCCCCCCCCC 43523601 FNQILOIUERKGLX-AREMUKBSSA-N 469.751 8.486 30 1 JKEF CC(=O)c1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1 64504136 MONHRVIRFYLSBI-HZHRSRAPSA-N 451.385 6.976 30 1 JKEF C#CCCCC(=O)OC[C@@H](C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 72107294 CMNGMIJTLSOYJY-YNBBOVHRSA-N 455.683 6.984 30 1 JKEF Cc1ccsc1[C@H](C#N)NC(=O)[C@H](Cc1c(F)cccc1F)NC(=O)c1ccc(C(C)(C)C)cc1 82065282 ILXJEQOQVOYNBK-GOTSBHOMSA-N 495.595 5.354 30 1 JKEF CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(O)cc3)c2)c1 85630019 RIKZKYPKCTXKEC-VOTSOKGWSA-N 488.624 6.654 30 1 JKEF biogenic,in-vitro CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(C=O)ccc3O)cc(CC=C(C)C)c2O1 95590269 QWMWJHLDQJMSFZ-AKEXTNAGSA-N 486.608 7.226 30 1 JKEF COc1ccccc1[C@H]1C(C(=O)c2cc[nH]c2)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 96176904 FJNVRDDGZGKGDF-DEOSSOPVSA-N 470.550 5.843 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2ccc(Cl)nc2)[C@@]13C(=O)O 100934151 VPPYDZAPANKYRV-HFXZLFAQSA-N 486.008 5.207 30 1 JKEF CO[C@@H]1C(O)=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3[C@](C)(C=O)[C@@H](O)CC[C@]3(C)[C@@H]12 144759947 HLUVBIFRJRAYSU-ZWJYVEHLSA-N 486.737 6.714 30 1 JKEF C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 255264112 SAZFHNNKAYSDKP-UMHUBKLMSA-N 484.677 5.902 30 1 JKEF Cc1ccccc1C(=O)/C=C/c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 299837721 PHELXKDJMGXVHK-XPWSMXQVSA-N 482.535 6.563 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)O 473119434 AWHCQRRWTFGNBU-RMSYAMIHSA-N 456.711 7.498 30 1 JKEF CC(C)COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1Br 587089328 ALPMJACWGOXGCX-UHFFFAOYSA-N 487.160 6.285 30 1 JKEF COc1cc2c3c(c1)O[C@@](C)([C@@H]1CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O 587451247 QTTBBEMWNFMVTK-LXFLAZKTSA-N 490.640 5.320 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C#N)cc2)(c2c(N)sc3c2CCC3)N1 587854252 QWSAZZKHYGUXLS-RZFZLAGVSA-N 482.422 5.418 30 1 JKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1NC(=O)OC(C)(C)C 587880714 ZJJVGLLMGXSTGA-UHFFFAOYSA-N 461.389 5.668 30 1 JKEF C=CCOc1c(-c2ccccc2)cc(O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1 587946438 TUFXUYLDENNPGO-UHFFFAOYSA-N 453.517 6.011 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)c(Cl)nc2[nH]1 587962590 GXKPYJOAVWHKEA-PGBRFTPDSA-N 462.465 7.201 30 1 JKEF O=C1C(=Cc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C(=O)c2ccccc21 653882897 VGNZCNSIYXPDGN-UHFFFAOYSA-N 484.599 6.061 30 1 JKEF CCCCCCCCC[C@]1(c2ccc(C3OCCO3)s2)c2cc(OC)ccc2CCN1C(C)C 962092422 QRGTUBZSVKYBSD-GDLZYMKVSA-N 485.734 7.453 30 1 JKEF 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COc1cc(OC)c2c(c1Cl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c5cc(C)co5)[C@]4(C)CC[C@]34C[C@@]4(CCC(=O)OC)[C@H]12 2356559111 XSIGSTVCMUBHQD-SLINFSCISA-N 494.672 6.430 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]([C@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC 2356634727 KIMMGHVVFFFJPX-NLDXGHPJSA-N 458.683 6.867 30 1 JKEF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@@]12C 2356770706 FMEZBKHJKFZYTG-YDVKVRAJSA-N 458.683 5.210 30 1 JKEF CC(C)=CC(=O)[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356820969 FQEHQOCILCKYGZ-FIYOPJOVSA-N 470.694 5.498 30 1 JKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356822534 FWPNSXVCYJWOKH-HVPDZRPOSA-N 466.662 6.224 30 1 JKEF C=C1[C@H]2CCC3=C([C@@H](O)O[C@@H](C[C@@H](C(=C)C)[C@H](C)CC[C@@H](CC)C(C)C)C3=O)[C@@]2(C)CC[C@H]1O 2356832068 JTFXBPRJXJUNOO-PKXBONJQSA-N 472.710 6.377 30 1 JKEF N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2)cc1 3956145 VXSGEGMHHXCRKM-QHCPKHFHSA-N 495.467 5.724 30 1 JKEF Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1 26495808 WLFSVKZPSBSVBG-JWQCQUIFSA-N 479.667 5.253 30 1 JKEF C[C@@H](C/N=C1\N/C(=N\C[C@H](C)c2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1 26718387 ZRYKKQXBUIQZPH-ROUUACIJSA-N 450.413 6.697 30 1 JKEF C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3C(F)(F)F)C(=O)CCC2)cc1 27319693 UXDGDQYUYBHVLZ-HNNXBMFYSA-N 455.480 5.227 30 1 JKEF C=C[C@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 28823561 HPVPSGZUWGCHEV-SVDCUEFWSA-N 478.012 5.224 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(COC(C)=O)Cc1cc(C(=O)OC)cc(OC)c1OC(C)=O 40392963 GDFMKWXODAYFOP-LBAWTIPMSA-N 486.605 5.292 30 1 JKEF biogenic CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2ccccc2[nH]1 43426885 POSAEDPVIHCVNI-UHFFFAOYSA-N 480.762 9.498 30 1 JKEF Cc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1 64491825 LZCBNBIGIVFVSS-RGVLZGJSSA-N 485.841 6.856 30 1 JKEF C=C1CC[C@@H]([C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@@]2(C)CC[C@H](C(C)(C)O)C[C@H]12 86022959 OOAOETHJYYAVCC-CBVWOWEHSA-N 472.622 5.718 30 1 JKEF in-man COCc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 96176732 XZPBRIIIJGXRMX-SANMLTNESA-N 459.542 5.917 30 1 JKEF COCc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 96176745 LNZKFLTWINZFJB-XMMPIXPASA-N 461.583 5.995 30 1 JKEF CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=C(Cl)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccccc1 96932655 VNAXGIPBYJSXSE-LCPINBOZSA-N 491.075 6.827 30 1 JKEF CC(C)N(CCN(C(=O)Nc1cccc(C#N)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1)C(C)C 101086874 DYTCESYXROQVGF-YQKLYGQBSA-N 483.660 5.893 30 1 JKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)OCCOC(C)C 104096698 KGHGBWQEYVFAMK-XLJNEXPSSA-N 496.585 5.826 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(=CC(=O)[C@H]5C(C)(C)[C@H](O)CC[C@]45C)C[C@]3(C)CC[C@H]2C1(C)C 135867658 VFVDXNSOUFNGHI-NHXTYUOXSA-N 498.748 6.890 30 1 JKEF N#Cc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3[N+](=O)[O-])c2n1 205093486 XQMKYOVHRBEPTD-UHFFFAOYSA-N 452.499 5.100 30 1 JKEF CCCCCCCCc1ccc(OCC(Cn2ccc3cc(C(=O)O)ccc32)=NOC)cc1 254015262 FHVYMCFCSPJNMA-UHFFFAOYSA-N 450.579 6.324 30 1 JKEF C=C(C)[C@H](CC)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255206311 DKQVQUXYUJYSOV-GVVOKHBOSA-N 454.783 8.971 30 1 JKEF N#Cc1cc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c2cc1C(F)(F)F 587010632 FTYPCHKOAOVHBY-UHFFFAOYSA-N 455.486 7.220 30 1 JKEF Fc1c(F)c(F)c2[nH]c(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2c1F 587113236 ZXHIXJSAPCKRSL-UHFFFAOYSA-N 478.289 7.491 30 1 JKEF C[C@]1([C@@H](C#N)c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322561 HNYYAKHGUYEOGO-ODGPQVTHSA-N 466.306 5.719 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(CC#N)cc12 587728619 ANHSHEUIQJTVDK-SXBQZSJRSA-N 461.334 5.025 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccccc1C[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C 587901742 PWEMGUDKJXWHQH-SANMLTNESA-N 469.965 5.145 30 1 JKEF Cc1ccc(C(=O)/C=C/c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 587965378 LDSZYSNQSOYPMO-OUKQBFOZSA-N 451.935 5.222 30 1 JKEF N#Cc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1 653836208 FZYKSLVCMHDYQR-JLPGSUDCSA-N 459.461 5.351 30 1 JKEF COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2cc(OC)c(OC)c(OC)c2)cc1 653895417 GCZYBEDOXVFMGX-PFONDFGASA-N 485.540 5.382 30 1 JKEF 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30 1 JKEF CO[C@@H]1O[C@H]([C@@H]2OC2(C)C)C[C@@H]1[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356441110 GAXWPVGTBQUYCI-QGPKZQBHSA-N 486.737 6.508 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1F 13559207 AWZZZEMGYQBBLL-SANMLTNESA-N 456.908 5.929 30 1 JKEF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC/C=C(\C)C2=CC(=O)C(C)(C)O2)C(C)(C)CCC1 27301178 VYYQKIQWXFMNRL-HOYIZPTQSA-N 464.646 7.269 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 29474670 CHAUGFIBHGUKLY-NKQKOJDNSA-N 470.694 7.494 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OC[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1 43439625 XTIMRXVPVFZNGL-PKTZIBPZSA-N 462.631 5.323 30 1 JKEF CCC[C@@](C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12 45365926 NVHSYYGRMILJNN-MUUNZHRXSA-N 469.541 5.700 30 1 JKEF C=CCn1cc([C@@H](CC(=O)c2ccc(Cl)cc2)c2cc(OC)c(OC)cc2OC)c2ccccc21 64540230 WCEFHVSSVYHYIB-QFIPXVFZSA-N 489.999 6.911 30 1 JKEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2OCc2ccccc2)c1O 66079051 OMMXQRZTFPYYKK-ZHACJKMWSA-N 453.288 5.328 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(NC(N)=O)CC[C@]3(C)CC[C@]21C 66112768 CRAONNOIYRTRDB-YKLVYJNSSA-N 484.725 5.749 30 1 JKEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc(C#N)cc2)C1 82159541 WMZASVVBKBDIAW-LEWJYISDSA-N 483.616 5.329 30 1 JKEF CCCCC/C=C/C(=O)[C@H](Cc1ccc(O)c(OC2CCCC2)c1)c1ccc2ccc(O)cc2c1 85630032 BPINZIINIHOFMC-ISBBRVAOSA-N 472.625 7.604 30 1 JKEF biogenic,in-vitro CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 101962684 QYKPVZZSTFANAG-FHJRKMICSA-N 492.528 5.377 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCC[C@H](C)CCC 136833573 NIPDQYCBQMWKIJ-ROJLCIKYSA-N 450.880 12.441 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H]4O[C@]45[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@]53C)[C@@H]2C1 137048719 OLTNLTKMLUQZFO-OTUKBOLXSA-N 468.678 6.429 30 1 JKEF COc1ccc(OC)c(/C=C2\CN(C(=O)OC(C)(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1 140197785 LPDLGWYBRBPWES-ZIOPAAQOSA-N 495.572 5.008 30 1 JKEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1C=C(OC(=O)C(=C)[C@@H]3CC[C@H](C)[C@@H]4CCC(=O)[C@@]4(C)C3)C(=O)[C@]12C 143888164 PWJFZARIWKCLLC-UQOQJSJZSA-N 494.628 5.124 30 1 JKEF COc1nc(C/C=C(/C)C/C(C)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C(C)C)c(C)c(O)c1OC 238789640 RFTFEALLKIDHER-LMBRUMRVSA-N 473.654 5.695 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)O 257429751 GVBMRRFNKPJHKN-LNNSBSDNSA-N 470.694 7.638 30 1 JKEF endogenous,in-man C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@@H](C)C(=O)O 257468892 KWTWWSVWVDFLOH-XIFKVXROSA-N 470.738 7.934 30 1 JKEF endogenous,in-man CC(C(=O)/C=C/c1ccc(O)c(OC(F)(F)F)c1)C(=O)/C=C/c1ccc(O)c(OC(F)(F)F)c1 261148979 OMIBZTUSMLEQBM-YPCIICBESA-N 490.352 5.396 30 1 JKEF COc1cc2c(cc1OCCCCCN1CCCCC1)C(=O)/C(=C/c1ccc(N(C)C)cc1)C2 299834509 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6.499 30 1 JKEF CCOC(=O)c1cc(C)n(-c2c(Br)cc(Br)c(Cl)c2C#N)c1C 587934560 IAMWPOSMIYMHPV-UHFFFAOYSA-N 460.553 5.321 30 1 JKEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)[C@H](CC[C@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 685935369 XPSITCZZNYQRQF-PYUJJLCCSA-N 490.725 5.972 30 1 JKEF biogenic,in-vitro CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@@H]1O[C@]1(c1ccc(Br)cc1)C3=O 1857559065 FCPHBMPSRIUCCY-LOSJGSFVSA-N 460.327 5.811 30 1 JKEF ON=Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 1857582830 VJGGZMVCLQLQFS-UHFFFAOYSA-N 488.906 6.813 30 1 JKEF C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc2occc2c1 1911575429 GPMWNBOUTDJMAQ-MMGLACFISA-N 498.575 5.080 30 1 JKEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@]35CC[C@]2(C)[C@@H]1[C@H](C)[C@H](O)C(=O)C=C(C)C 2356338048 LFOGMLHBIASASZ-RAQNSHTNSA-N 496.688 5.454 30 1 JKEF CCC[C@@H](C)C=C[C@@H](CC)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(CC)[C@H]3CC[C@@]21CC 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CC(=O)O[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)[C@@H]1OC1(C)C 31851550 KFPACOJXQVOAQP-AKJSBLBGSA-N 498.748 7.296 30 1 JKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCN(C)C)NC(=O)C(C)(C)C 43226458 ZVEMGMHMUHONSB-ZLGJCFISSA-N 496.777 6.021 30 1 JKEF CCCCCCC[C@H]1c2ccccc2-c2c1c1ccccc1c(=O)n2Cc1ccc(OC)cc1 43617285 IYYVZSBSLPYUJL-VWLOTQADSA-N 451.610 7.531 30 1 JKEF C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)(C)O)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 49000280 HHZQHKPGFJOQSU-FTCJILOVSA-N 498.704 6.941 30 1 JKEF COc1cccc(CN/C(=N\O)c2ccc(C)nc2Oc2ccc3oc4ccccc4c3c2)c1 72186368 ZNWVPMNUZYFRED-UHFFFAOYSA-N 453.498 6.016 30 1 JKEF COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(c4ccccc4)CC3)c2C#N)cc1 95588500 MQHZPOSNYYFZID-UHFFFAOYSA-N 492.648 6.700 30 1 JKEF COCCOc1ncccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176602 XNUYKQFGYTVMMF-DEOSSOPVSA-N 492.597 5.351 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccccc1Cl)=C1\C(=O)O[C@@H](CO)C1=O 101515283 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6.609 30 1 JKEF COc1ccc(-n2cc([C@H]3C4=C(CC(C)(C)CC4=O)Oc4ccc5ccccc5c43)nn2)cc1 1857647458 GBEYYEMESZFTAR-AREMUKBSSA-N 451.526 5.597 30 1 JKEF Fc1cccc(COc2ccc(Nc3ncnc4cc(C#CCN5CCCC5)sc34)cc2Cl)c1 1857774060 XJCOOYSXARGRSC-UHFFFAOYSA-N 493.007 6.254 30 1 JKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C(=O)[C@](O)(C(=O)OC)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 2356332752 JMZDYHRDCBFTBL-BXRDLIAXSA-N 470.694 6.133 30 1 JKEF C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O 2356535170 ZYEKRDSCPDPVSG-FEGXBMLPSA-N 468.678 7.580 30 1 JKEF C=C(C=C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356560950 KONNNLMXHUWJCM-ZOPNIYLVSA-N 454.739 7.328 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@]4(C)C3=CC[C@@]12C)C(C)(C)O 2356683597 AMKFHAPJYULLGW-WJJLUNFQSA-N 470.782 8.350 30 1 JKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@H](C)CCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1OC(C)=O 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C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)[C@@H](C)C=O 40895411 ZLINFWYHFGTJCG-PGEDJRGBSA-N 468.722 7.083 30 1 JKEF CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 44221214 DDTYBJFSDYIZRF-OFRLDGJJSA-N 462.715 5.178 30 1 JKEF Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)c(C)c1 45187738 QJJSZUVMYGKQGG-MFKUBSTISA-N 454.494 5.330 30 1 JKEF CCOP(=O)(CCCN1C/C(=C\c2cccs2)C(=O)/C(=C/c2cccs2)C1)OCC 49112067 BUEAQDZYVQZOSI-JSAVKQRWSA-N 465.577 5.818 30 1 JKEF C=C(C(=O)O)[C@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCCO 59586027 YLIVZGMIFNMQOW-GQPKMBBGSA-N 486.693 6.466 30 1 JKEF biogenic,in-vitro Cc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2)c(C)c1 72176090 RJTRHCOBPNAHMK-KSFSMOJCSA-N 497.572 6.134 30 1 JKEF CCCCCCCCCCCCCC[C@H](CNC(=O)CCC(=O)O)NC(=O)OC(C)(C)C 73198498 LFAPUCLYMARTSW-OAQYLSRUSA-N 456.668 5.952 30 1 JKEF 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C=C(CO)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356689096 XTNACZMKNVUNAA-STIYEXJSSA-N 458.727 5.970 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@H]([C@H](C)C[C@]4(O)C=C(C)C(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)O 2356826441 HXIKBCWIRGDXDE-CRRSCEKBSA-N 484.677 6.430 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 13370849 ODSSDTBFHAYYMD-AZAPJCEPSA-N 468.766 8.596 30 1 JKEF Cc1c(SC2=C(O)O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)sc2ccccc12 26166890 FQOXMRRQBBZVMU-NDEPHWFRSA-N 472.631 7.547 30 1 JKEF COc1ccc(C#Cc2ccc(C#N)cc2)c(C[C@H](C)N(C)CCc2ccc(OC)c(OC)c2)c1 27657568 AXRIMQKRMWPTBJ-QFIPXVFZSA-N 468.597 5.089 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC[S@](=N)(=O)c4ccccc4)=CC[C@H]23)C[C@@H](O)C[C@@H]1O 28967327 MVSUCZHCZRRVTM-ZSUVLLSUSA-N 481.702 6.180 30 1 JKEF in-vitro CC/C(=N\Oc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977204 DAGGTBWFSDKEAR-OEAKJJBVSA-N 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479.635 5.405 30 3 JKEF Cc1c(S(=O)(=O)/N=C(/NO)Nc2ccc(Cl)c(Cl)c2)sc2ccc(Cl)cc12 6010148 GMJJANLELLMTEW-UHFFFAOYSA-N 464.783 5.306 30 1 JKEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(C1CCCCC1)C1CCCCC1 26399000 VDVNFOPJZDPHSZ-HIFXJWLPSA-N 494.764 6.547 30 1 JKEF C=CC(C)(C)O[C@H]1COc2ccc(/C=C/C(OC)=C(C)\C(=C/OC)C(=O)OC)cc2OC1(C)C 26643392 WJEHUVUPSLQNSI-GHJTYKTFSA-N 472.578 5.223 30 1 JKEF CN1C(=O)[C@@H](Cc2ccc3ccccc3c2)N=C(c2ccc(N=[N+]=[N-])cc2)c2cc(Cl)ccc21 26994736 BSUOKYUMRFEBNE-XMMPIXPASA-N 465.944 6.860 30 1 JKEF CCCCCCCCCCCCCCC(=O)c1ccc2c(-c3ccc(OCC(=O)O)cc3)nocc1-2 36088365 WQFVOXVVIRFYSH-UHFFFAOYSA-N 493.644 8.184 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40420543 AJENICWBDVLDBL-OUWJTFHASA-N 465.722 6.955 30 1 JKEF O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2nc(-c3ccccn3)c(-c3ccccn3)nc21 40860972 BCHZLOBLFNAZSN-UHFFFAOYSA-N 474.307 5.196 30 1 JKEF CCCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC 43366224 IZIGWKFPOCVGFX-GDLZYMKVSA-N 467.738 8.100 30 1 JKEF C=C(C)[C@@](CC)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C(=O)O)OC(C)=O 58582227 JFWKHVJJUMJZAN-RKDCWTDHSA-N 494.672 6.456 30 1 JKEF N#C[C@@H](c1c(F)c(F)c(F)c(F)c1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73409521 OSUBINQUPFYGCK-CQSZACIVSA-N 475.804 5.449 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 82231270 MVBGYWJXAKOYTK-CCWCRHFPSA-N 496.000 5.229 30 1 JKEF CCCCCC/C=C\C[C@H](CCCCC)CC[C@H](CCN)[C@H](CCc1ccccc1)CC(=O)O 85505906 UWWCLBAFLALZQF-QTBNCNOBSA-N 471.770 8.569 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(Cl)c1 103288243 RVHFJPGSQNTQBS-VWLOTQADSA-N 462.024 8.600 30 1 JKEF CN1/C(=N\P(=O)(Oc2ccccc2)Oc2ccccc2)CC(c2ccc(CO)cc2)=C[C@H]1C1CC1 104668248 KXYGSTHZBCWBTC-WPXPYGNWSA-N 488.524 6.341 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H](C)CO 118937119 OKILVWSNJYSCMZ-JKWUAEQTSA-N 454.739 7.596 30 1 JKEF endogenous,in-man CCSC1=N[C@@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@@H](c2ccccc2Cl)[C@@H]1C#N 169691891 FKSWTJGLQSNEBW-XJTZBENFSA-N 472.941 5.540 30 1 JKEF C=C(C)[C@@H]1CC[C@@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]23C)O1 238747012 ROONGBAFVTVDKQ-JZYHJXFCSA-N 456.711 7.806 30 1 JKEF CCCCCCCCCCc1c(-c2ccc(O)cc2)nc2cccc3c2c1-c1ccccc1C3=O 587207713 VRDUGGATLFYLMZ-UHFFFAOYSA-N 463.621 8.502 30 1 JKEF CCCCCCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351884 HNUJYSVXYBEDNE-YTMVLYRLSA-N 454.626 8.350 30 1 JKEF CCCCCCC[C@@]1(c2ccc(CCOC(C)=O)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587486729 ZNPKFYIBTFMYLB-LJAQVGFWSA-N 466.618 6.672 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c1cc(Br)ccc1n2C[C@H]1CO1 587909475 XOSXGYQPMWWHJY-IBGZPJMESA-N 466.762 6.018 30 1 JKEF O=C(/C=C/C1=NN[C@H](c2ccccc2)C1)c1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)cc1 653905758 ODHQCWQEIARSEZ-FYUFWLIQSA-N 486.531 5.475 30 1 JKEF CCCCCCC[C@H](O)C[C@@]1(CCc2ccc(O)c(OC)c2)N[C@@H](CC)Cc2c1[nH]c1ccccc21 962941842 FLAWQCAMNNYQJM-ISTJGCCRSA-N 492.704 6.746 30 1 JKEF CC(C)C[C@@H]1CC(=O)/C(=C\Nc2cc(Cl)cc(Cl)c2)[C@@]2(C1)NCCc1nc3ccccn3c12 962986388 TWFVQSXLVUSHAU-IPPVIOMPSA-N 483.443 6.003 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccccc1OCc1ccc(Cl)cc1Cl 963193243 SAJNKBVLDSTHIJ-DGPALRBDSA-N 499.441 7.785 30 1 JKEF Cc1cccc([C@]2(CCc3cccc(Cl)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963207453 QPTLFNQTPDXPQU-AJQTZOPKSA-N 477.051 7.648 30 1 JKEF CN(C)CC[C@@]1(c2ccc(Br)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963208852 UGQNBSBYQVGEOP-KAYWLYCHSA-N 474.446 5.767 30 1 JKEF CCCCCCCCc1ccc(S(=O)(=O)Nc2cccc(-c3csc(NC(C)=O)n3)c2)cc1 1772650672 AGOFYHZTUBIECV-UHFFFAOYSA-N 485.675 6.472 30 1 JKEF COc1ccccc1[C@@H]1c2ccc3ccccc3c2OC(=NBr)[C@@]1(Br)C#N 1857587718 AWMLSEBYYUXPOX-WIYYLYMNSA-N 486.163 5.738 30 1 JKEF Cc1ccc2c([C@@H]3C4=C(CCCC4=O)O[C@@H]3c3cc(=O)oc4ccc(C)cc34)cc(=O)oc2c1 1857604189 QRFHQDVAGMRLKH-IXCJQBJRSA-N 454.478 5.378 30 1 JKEF CCCCCCCS[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857749870 UOUFGEKSHCJASY-YUCPQEBUSA-N 460.640 6.731 30 1 JKEF O=C1NC(=Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1ccc(Cl)cc1Cl 1857769147 IQKUZAMNVIMPIE-UBKPWBPPSA-N 491.469 6.204 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4[C@H](C(=C)C)OC(=O)C[C@]4(C)CC[C@]32C)[C@]1(C)CCC(=O)O 2356471959 GLULXLZRZYHBBI-LAEIGQHBSA-N 470.694 7.190 30 1 JKEF CO[C@@H]1O[C@@]2(C=C(C)C(=O)O2)C[C@H]1[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C 2356705729 BITNKCGZAOAJNA-MUECVPTGSA-N 494.672 5.979 30 1 JKEF C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2C(F)(F)F)cc1 13586351 QKZDJLVLJDLOGQ-CYBMUJFWSA-N 476.861 6.585 30 1 JKEF CN(C(=O)Cc1ccc(C#N)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 28131652 WPJMOEYNICQLQA-UHFFFAOYSA-N 451.614 5.246 30 1 JKEF O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCCCCCCCCCCCO)cc2)c([N+](=O)[O-])c1 31896968 VQZGAGKEIIVWIV-NCELDCMTSA-N 472.542 5.831 30 1 JKEF O=C1CC[C@@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCOCC2)cc1 34633833 DQQYWOXEKNTVBL-JGCGQSQUSA-N 495.619 5.162 30 1 JKEF Fc1cc(-c2nnc3n2N/C(=N/c2c(Cl)cccc2Cl)CS3)c(Cl)cc1Cl 40380198 MWVQWIHPVLMUMM-UHFFFAOYSA-N 463.152 6.077 30 1 JKEF Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)[C@@H](Cc2cccc(F)c2)C2CCCCC2)c1 58512158 UYLJHBIHLMHLDX-XOHYTFRVSA-N 464.625 8.058 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 82152349 OTAAWTZNENBLFP-KIWAEGFLSA-N 468.593 7.302 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccccc2OC)cc1 82153543 UKTXPUOPGVQBRY-ASTIXQHPSA-N 456.538 6.187 30 1 JKEF CCCCCCCCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CC(C)C)c2c1 95593475 XBCXKCDIDLAQIF-UHFFFAOYSA-N 485.736 8.614 30 1 JKEF C=CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1cc(OC)c(OC)cc1Br 104078014 JNBDAGDESDEGIF-NRFANRHFSA-N 490.394 5.640 30 1 JKEF Cc1cccc(-c2nc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)ncc2C(=O)N(CCC#N)CCC#N)c1 105173527 KUIFEQRCHBKKNE-RXOYHEDQSA-N 470.621 5.204 30 1 JKEF O=S(=O)(CC(F)(F)F)N(Cc1ccc(F)c(C(F)(F)F)c1)c1cc2ccccc2s1 115234768 HHBQLPXIHRQYNS-UHFFFAOYSA-N 471.419 5.958 30 1 JKEF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC[Si](C)(C)C)[C@@H]1C#Cc1ccccc1 195195433 AKRHLWNVWLWHEH-CZSVHLHGSA-N 487.672 6.228 30 1 JKEF C=C1CC[C@H]2[C@@H]3CCc4cc(O)c(/C=C/C(=O)c5cc(OC)c(OC)c(OC)c5)cc4[C@H]3CC[C@]12C 199062798 AWZIIIYUIBHJFG-CNVUZBINSA-N 488.624 6.726 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5[C@@H](O)C[C@]43C)[C@H]12 255218865 HWFGKGTUJQBDEU-HEBSCPNFSA-N 488.709 5.031 30 1 JKEF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(F)c1 587145008 QEWIQRICWFYBHA-UHFFFAOYSA-N 450.267 5.677 30 1 JKEF CCCCCCCCCCCCCCCCc1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366500 UTOJGELDKLZLNQ-UHFFFAOYSA-N 499.739 10.680 30 1 JKEF CCCCCCCCCCCC1=C(OC)[C@@]2(C=C(OC)C1=O)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587442542 LMATZZDIVRMCNR-MNNSJKJDSA-N 482.617 6.116 30 1 JKEF N#Cc1ccc([C@]2(c3cccc(Cl)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587548285 PHDFOYWWZUYDDZ-SHQCIBLASA-N 453.881 5.823 30 1 JKEF CCCc1c(-c2cc(Br)ccc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625595 GKJSLTDRNQYFIN-UHFFFAOYSA-N 468.210 7.727 30 1 JKEF CCCCCCCCCCCCCCC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587815074 XVPIWXSSUWOMIV-QFQXNSOFSA-N 468.539 8.819 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)cc1I 587917796 TZOMTPURUBSYJH-UHFFFAOYSA-N 452.597 5.252 30 1 JKEF CCc1cc2c(cc1NC(=O)N1CCC(C(C)(C)O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653768949 FBLGPCBAQNJRKE-UHFFFAOYSA-N 498.627 5.487 30 1 JKEF Cc1cc(Cl)ccc1Oc1cccc([C@]2(CC#N)c3ccsc3CCN2Cc2cccn2C)c1 962377723 XTKZXIMMDBVOKJ-MUUNZHRXSA-N 488.056 7.056 30 1 JKEF N#CC[C@]1(c2cccc(OC(F)F)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953711 JZUFQUCBNAQWTQ-JOCHJYFZSA-N 452.423 5.115 30 1 JKEF CCCCCCCc1ccc([C@]2(c3ccc(OC(C)=O)cc3)NCCc3c(C(=O)O)cccc32)cc1 963122451 NEGWWXGVUHKQTI-WJOKGBTCSA-N 485.624 6.261 30 1 JKEF CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)COc2ccccc2)C(=O)c2ccccc2C1=O 1772655432 ZHMOVMCJRADKFM-DLPCWNPKSA-N 468.637 8.251 30 1 JKEF N#Cc1ccc(Nc2nc(Oc3ccc(-c4ccc(C#N)c(Cl)c4)cc3)c3sccc3n2)cc1 1857581103 QBHPGHCDBVBFLD-UHFFFAOYSA-N 479.952 7.291 30 1 JKEF N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC3CC(F)(F)C3)[C@@H]2c2cccnc2)ccc1F 1857587139 CILJVUCZUZSFOU-BJKOFHAPSA-N 490.485 5.057 30 1 JKEF Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cc2c(cc1Br)OCO2 1857607528 FHVIYLBVCNMPPN-BQYQJAHWSA-N 471.332 5.091 30 1 JKEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)C=C[C@H](C)C(C)C)C1=O 2356470474 BHRGMJXIMHHORP-CJGGJIHKSA-N 484.677 5.312 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)CC3=CC(=O)[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@H]12 2356560913 JQBGFIQMRGZVTJ-PTSJCVEISA-N 454.695 6.527 30 1 JKEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)Cc1cc(OC)cc(=O)o1)OC 2356614580 ABBPFXQJIWUCKF-OAQYLSRUSA-N 468.034 5.532 30 1 JKEF C=C[C@@H]1[C@H](O)C[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CC=CC(C)(C)O)[C@]3(C)CC[C@@]23C[C@]13CCC(=O)OC 2356628758 CSTWIVQIGXUJRC-RSVQFVDOSA-N 472.710 6.069 30 1 JKEF C=C1C(=O)C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1OCC1=CCCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1=O 2356692560 CGJYIDMNRMHOEO-FHMKKRETSA-N 450.663 6.797 30 1 JKEF C=CC=C(C)CC[C@@H]1CC=CC=C(C)[C@H](O)CCCC=CC=CCC[C@@H](O)[C@H](C)C(=C)CC(=O)O1 2356700246 DRVNWPUJMCHCPA-GOGZTAQTSA-N 482.705 7.084 30 1 JKEF C=C(CO)C(=O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356729689 BJWLOIPUZZBIEJ-HQCLDTEMSA-N 468.678 6.018 30 1 JKEF C=C(C)[C@H](CO)CC[C@H](C)[C@@H]1CC[C@@]2(C(=O)O)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]45C[C@]35CC[C@H]12 2356765412 PPANFBGFDLUGQJ-UGJBNECZSA-N 470.694 6.270 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C 2356766342 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CCCCCCCCOc1cc2nc(CCc3cc4ccccc4o3)[nH]c2cc1Br 586902988 DUTNTVGBLGTRCB-UHFFFAOYSA-N 469.423 7.596 30 1 JKEF N#Cc1ccc([C@]2(c3cccc(F)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336313 QAUKZNXTDMDGIF-XTEPFMGCSA-N 453.444 5.845 30 1 JKEF N#CCc1ccc([C@@]2(c3ccccc3F)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587339768 ZMXMZVCBMUEMEG-XNMGPUDCSA-N 473.500 6.101 30 1 JKEF CCCCCCCS(=O)(=O)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587850847 SRGNJOVIHGDMEI-WAIKUNEKSA-N 482.459 5.956 30 1 JKEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 587861644 WGAXLTLGJMGNPJ-UHFFFAOYSA-N 454.292 6.604 30 1 JKEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(F)c(F)c(Br)c(F)c1F 587868597 PCLIQZNHQBDAOD-UHFFFAOYSA-N 470.142 5.281 30 1 JKEF CCN(CC)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587889379 ZFLANZNKVLHVKA-UHFFFAOYSA-N 467.396 5.339 30 1 JKEF CC#CCCCCCCCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587956957 NMDNUZVHAPQRTK-UHFFFAOYSA-N 477.552 6.289 30 1 JKEF CCS(=O)(=O)c1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2c1 587964910 JEDGFXPOAXGUQS-WXDYVNPGSA-N 484.706 6.293 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)NO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 653784895 XNJMICUWXYERTB-FZFNOLFKSA-N 471.726 6.510 30 1 JKEF N#Cc1ccc([C@@]2(c3cccc(CN4CCCCC4)c3)NCCc3cccc(-c4ccccc4)c32)cc1 962657403 BLELPKMWDVOJKQ-UMSFTDKQSA-N 483.659 6.649 30 1 JKEF Fc1ccc2c(c1)C[C@H]1CCCN1[C@]2(CCc1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1 963097123 FIVWJWNIMUYDSM-WXTAPIANSA-N 479.439 6.557 30 1 JKEF O=C1/C(=C\c2c(F)cccc2Cl)[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21 963121550 NEZJOBYBHQJTEU-HNFCMGRUSA-N 458.747 6.455 30 1 JKEF CCCCCCC(=O)Oc1ccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963195601 PCYWKBIUWNIURD-MFMCTBQISA-N 452.598 6.775 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C(CCCCC(C)=O)=C(OC)C1=O 1911570671 RRXWRSIENLNFGZ-VSVHXCGQSA-N 456.623 6.189 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3C(C)=CC(=O)O)[C@]12C 2356532857 ZPZMIHUQXFGAGD-ZJANLWQMSA-N 454.607 5.509 30 1 JKEF C=C(CC[C@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356683868 FJXNINQGUTYPNE-UXHGLCPDSA-N 456.755 7.387 30 1 JKEF C[C@@]12C#CCCC(=O)O[C@H](C1)[C@@H]1[C@@](C)(C3CCCC3)CCC[C@@]1(C)[C@]2(O)CCC1=CC(=O)OC1 2356743372 XXIZQAYNYPSFNL-NPPGYBOZSA-N 468.634 5.103 30 1 JKEF C=C1CC[C@]2(C)CC[C@](C)(C(=O)O)C[C@@H]2[C@@]1(C)CCc1c(C)ccc2c(C)c(O)c(O)cc12 2356753461 ZMBNMIOJXQJKNU-LQBCTSRJSA-N 450.619 7.054 30 1 JKEF C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356768423 NUYXLGWLOXEOIP-CCRZKVABSA-N 458.727 5.988 30 1 JKEF C=C(C)[C@H](C)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C 2356784382 OJRFUDTXOBURFR-VQBMVMDNSA-N 458.771 7.776 30 1 JKEF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(C(F)(F)F)(C(F)(F)F)C2)cc1 3814644 USCBGKVVARTODT-UHFFFAOYSA-N 452.391 6.045 30 1 JKEF CCN(CCC/N=C(\O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1c[nH]c2ccccc12)c1cccc(C)c1 4794364 IWMRVARBHHFNCU-FQLXRVMXSA-N 494.639 6.260 30 1 JKEF C1#Cc2ccccc2OCCOc2ccccc2C#Cc2ccccc2OCCOc2ccccc21 6010117 FHYLKFGCTQRGOE-UHFFFAOYSA-N 472.540 5.715 30 1 JKEF CC1(C)CC(O)=C(C(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)/C(=N/Cc2ccccc2)C1 8846511 TZDUSZNYLHGKLP-VTNSRFBWSA-N 499.455 5.948 30 1 JKEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 13589554 XJKUKSDLYFGOEX-UHFFFAOYSA-N 473.689 5.422 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 28107830 ILTQYWVUOPDTOL-JJZYGCMTSA-N 470.694 6.413 30 1 JKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 32302201 GNUFXZJKHUYVFB-HIABBIIJSA-N 486.693 5.097 30 1 JKEF biogenic,in-vitro CCN(CC)CCC[C@H](C)/N=C(/N)NC(=O)c1cccc(F)c1CCc1ccc2ccccc2c1 36284520 BGDRDTOCXOOJQF-NRFANRHFSA-N 476.640 5.319 30 1 JKEF COC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-] 36375746 WHHUFGFEOPWQLJ-SHQCIBLASA-N 486.528 5.062 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccc(C#N)cc2)N1 38153116 YHEFEPKLEKOFIQ-XRKRLSELSA-N 485.782 7.640 30 1 JKEF CC(C)CCn1c(CN2C(=O)/C(=N/OCc3ccccc3)c3ccccc32)nc2ccccc21 43119924 KFCONXFROOLQKJ-KDJFERLWSA-N 452.558 5.550 30 1 JKEF CCCCCCCCc1c(-c2ccccc2)sc(C(C)C)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 43920140 RAEJMKLYBFNQAL-NHAHDSLOSA-N 472.691 7.041 30 1 JKEF N#Cc1cnc2cc(/C=C/CCN3CCOCC3)ccc2c1Nc1ccc(Cl)cc1Cl 49054301 ZBLVBVCAWDAQOR-HNQUOIGGSA-N 453.373 5.892 30 1 JKEF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(-c4ccccc4)cc3)n2)C1 82153382 YADQOQSUJWCGEK-GOTSBHOMSA-N 492.627 5.562 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](O)CN1CCN(C[C@H](O)CCCC)CC1 89470186 CRZQHIQMCQWGTE-IZLXSDGUSA-N 454.784 6.387 30 1 JKEF COc1c(Br)cc(/C(CSc2ccccc2C(F)(F)F)=N/O)cc1C(C)(C)C 95575644 GLKJFLNIJSERHN-PCLIKHOPSA-N 476.358 6.745 30 1 JKEF CC(C)OCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176892 SNEXWJUIHIKGPQ-VWLOTQADSA-N 475.610 6.465 30 1 JKEF Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Sc1ccc(Cl)cc1 103218490 FMMFWRPCRKSPKL-HCGXMYGOSA-N 467.325 5.904 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1OC 103543030 DLIFNRSGEKVBEI-LDRZNTLNSA-N 467.587 5.920 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC[C@H](C)CCCCCC 136836717 RGEACQPFWDXJAF-VSJLXWSYSA-N 492.961 13.611 30 1 JKEF C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1 146809291 FJXOZMGDPBTRIC-UHFFFAOYSA-N 498.546 5.442 30 1 JKEF CCN(CC)CCOC(=O)c1ccc(/N=C/[C@H](C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1 169688720 JRKRKQBBHCTDED-YLNVQIAQSA-N 476.602 5.327 30 1 JKEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C\c3ccc(Cl)c(Cl)c3)CC1)CC2 206869144 TZTMINKDXGZENI-YHYXMXQVSA-N 496.482 6.044 30 1 JKEF 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C[C@@H]1[C@@H](Nc2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@H]1C2(C)C 105184677 XLQLPUVXKUGGLH-MWJRIHONSA-N 471.649 5.903 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2ccc(Cl)cc2Cl)C[C@@H]2Nc3ccc(Cl)cc3C(=O)[C@@H]12 169370174 HSWZDQVGVXWVME-TYPCTXSGSA-N 478.851 6.210 30 1 JKEF C=CCCC/C=C(/C)CC1=C[C@@H]2[C@H](CC(CO)=C[C@@H]3[C@@H]2[C@H](C)C[C@H]2[C@@H]3C2(C(C)=O)C(C)=O)C1=O 253683039 ABLKAXPJAZKGIO-BBESUTBQSA-N 464.646 5.426 30 1 JKEF CCCCCCCC(=O)OC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O 299811408 NXPYJBSIPHNVPP-AQYVVDRMSA-N 493.043 7.851 30 1 JKEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc12 586985055 XPEFHRSXVCRSAT-UHFFFAOYSA-N 452.699 5.165 30 1 JKEF C=CCN(CC=C)Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587575000 ZRZUPKAQMDNYNF-NAKRPHOHSA-N 457.526 5.278 30 1 JKEF CC(C)(C)OC(=O)n1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(C#N)ccc21 587577996 PIOXZAIQZYVKAN-JYFHCDHNSA-N 482.492 5.705 30 1 JKEF CCCCCCCCCCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587793508 NJUMITLYPNQEOA-AFMDSPMNSA-N 476.474 7.731 30 1 JKEF C[C@H](O)c1ccc(Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587886645 UVZMGBGARUYTNZ-KRWDZBQOSA-N 454.353 5.549 30 1 JKEF COc1cc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 587893082 SUYKGWXNIFKEOQ-UHFFFAOYSA-N 484.223 5.750 30 1 JKEF CCOC(=O)c1c(C)oc2cc(Br)c(O)c(C#Cc3cc(Cl)ccc3OC)c12 587911807 SBYPEJKODXDWLB-UHFFFAOYSA-N 463.711 5.448 30 1 JKEF Cn1c([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)nc2cc(C(F)(F)F)ccc21 963192446 JIKPSRGMIAYHFZ-AHWVRZQESA-N 460.503 5.979 30 1 JKEF COc1cccc(CC[C@]2(c3c(C)cccc3C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963193033 RDNDMKBDBJZWSG-UZNNEEJFSA-N 486.659 7.311 30 1 JKEF Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2ccsc12 1772585072 VIPBQDHQDZWZKF-UHFFFAOYSA-N 470.602 5.444 30 1 JKEF CCCCCCCC(=O)N1CC[C@@]2(Cc3ccccc3C)c3ccccc3N(Cc3ccccc3C)[C@@H]12 1857600633 YDRTWPPFSFRHAO-KKLWWLSJSA-N 494.723 7.723 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@@]56[C@H]7C[C@@H](O)[C@@H](O)C[C@H]7C[C@@H]5C[C@@H](CC3)[C@@]6(C)N4)=CC(C)=C2C1 2356354538 LUGLIZYOGAKFDI-FPDUTPGNSA-N 489.744 6.240 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CCC4=C(C)C(=O)CC[C@@H]4[C@H]3C(=O)C[C@@]12C)C(=O)O 2356532560 OUDXVTFARFFUFV-MZOZCEJCSA-N 456.623 5.122 30 1 JKEF NCCC1=C[C@H]([C@H](C=O)CCCCC[C@@H]2CC(=CCCC(=O)O)CC[C@@H]2c2ccc(O)cc2)CC1 2356615156 WVBUWBFQFCAYTH-CITHKVLSSA-N 481.677 6.518 30 1 JKEF C=C(C)[C@@](CC)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C(=O)O)OC(C)=O 2356686509 JFWKHVJJUMJZAN-KGJMOQPXSA-N 494.672 6.456 30 1 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)NCC2CCCCC2)C[C@@]2(C(=O)OC)CCCCC=C12 95566928 PCRQZWHEVDAYHT-GIGWZHCTSA-N 488.713 5.899 30 3 JKEF COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N2C(=O)c4ccccc4[C@@H]32)cc1OC 8756424 NSMMAJGXKKLWOT-CRYYWNKWSA-N 452.510 5.232 30 1 JKEF biogenic CCCOc1c(Br)cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OCC 9601372 YMQVRZJWWRIGJL-OAQYLSRUSA-N 474.395 6.178 30 1 JKEF N#Cc1ccc([C@H](OCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c2cnccc2Cl)cc1 13559217 VFAACBUEYOTUFR-NDEPHWFRSA-N 479.923 6.180 30 1 JKEF N#Cc1cnc2c(Br)cc(NCc3cn[nH]n3)cc2c1Nc1ccc(F)c(Cl)c1 14977435 KEZDJRADZYWSSG-UHFFFAOYSA-N 472.709 5.135 30 1 JKEF COc1ccc(Cl)cc1/N=C(\O)[C@H]1C[C@H](C(C)C)N[C@@]12C(O)=Nc1c(C)cc(Cl)cc12 15973147 YXZMUGNXGDBNLM-SEPYTNNBSA-N 462.377 6.030 30 1 JKEF CO/N=C1\CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C 28863337 ZVNAOYPTGIUYRO-UBYSEDHPSA-N 497.720 7.054 30 1 JKEF CCCCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 36331089 YDIWBTHBSRYPDC-UHFFFAOYSA-N 480.759 8.086 30 1 JKEF Fc1cccc([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1F 43335181 ZORXDXJSPINJEQ-GOSISDBHSA-N 468.388 5.166 30 1 JKEF O=[N+]([O-])c1ccc(N/C(=N\c2ccccc2Br)N[C@@H]2CCCc3ccccc32)c(O)c1 45192731 QHYMPKFDPISNNE-LJQANCHMSA-N 481.350 5.830 30 1 JKEF CCN(CC#Cc1ccccc1N=[N+]=[N-])Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 96307109 BHWFDPNDSIPMIQ-UHFFFAOYSA-N 484.650 7.871 30 1 JKEF C=C1CC[C@@H](Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 207871458 GRFCHBMZQFKXEH-RMUWWKPLSA-N 472.622 5.547 30 1 JKEF CCCCCCCCOc1cc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2cc1Br 586907674 NOAYUXLAJZXXCS-MRXNPFEDSA-N 473.411 6.646 30 1 JKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c12 587109988 ZIAGOTIDYWOQSN-UHFFFAOYSA-N 485.334 6.798 30 1 JKEF O=C(Nc1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1)c1ccc(F)cc1 587162065 BRPPGSLDCWMNFS-UHFFFAOYSA-N 467.344 6.659 30 1 JKEF O=C(c1ccc(Cl)c(Cl)c1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625594 GJTSGUZUFDCIRR-UHFFFAOYSA-N 494.140 7.762 30 1 JKEF CCn1ncc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)c1C 587626485 VGCWFKIIHLLXPP-UHFFFAOYSA-N 457.296 6.142 30 1 JKEF CC[C@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587709684 CEMCCDTXTSOLTC-MLCYQJTMSA-N 484.253 6.814 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(C(F)(F)F)cc2)(C(F)(F)F)N1 587712467 KTCOHFHBGHBPRX-XTZNXHDOSA-N 498.236 6.172 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(OCc2ccccc2)c(F)c1 587894310 YBCBOJMQSSKRIZ-UHFFFAOYSA-N 456.344 5.616 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ncn(C3CCCCC3)c2cc1F 587895728 KHDOPXAXPDWUJF-UHFFFAOYSA-N 458.364 5.698 30 1 JKEF C=C[C@H]1C[C@]12c1cc(Br)ccc1-c1ccc(C#Cc3cc(Cl)ccc3OC)cc12 587908948 MVLRLUSHBWAMFO-QYBDOPJKSA-N 461.786 6.983 30 1 JKEF CC(C)=NO[C@@H](C)C(=O)Nc1cccc(Nc2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1 1772655709 WRLGODZNJRWZCY-QZEGLACASA-N 453.546 6.216 30 1 JKEF CCCCCN(CCCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1 1857560179 KSVZDKHRYOARAP-SFQUDFHCSA-N 452.620 5.825 30 1 JKEF C[C@@H]1CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)c3ccccc31)[C@H]2c1nc(Cl)c(Cl)[nH]1 1857773503 SSAHXFROHIRZEU-RBZFPXEDSA-N 476.363 6.181 30 1 JKEF C=C1COC(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@H]([C@H](C)CC(=O)C=C(C)C)CC[C@]2(C)[C@@H]4CC[C@@H]13 2356409610 NLURVCXOWHUMQW-KDSJNOALSA-N 452.679 7.060 30 1 JKEF C=C(CO)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356411372 NILZYBMKKVCAHD-WDDWWONHSA-N 472.710 6.062 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]34C(=O)O[C@]12[C@@H]3CC[C@@H]1[C@]4(C)CC[C@@H]2[C@](C)(CO)C=C[C@]12C 2356431956 LKYIFUJYGAXLRX-SPOXDJPCSA-N 482.661 5.225 30 1 JKEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)(OC)OC)=C3C2=CO1 2356455947 NGISZQIZBLQNOR-SHACYNPGSA-N 460.954 5.030 30 1 JKEF CC(=O)C=CC(=O)C(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](OC(C)=O)CC[C@]12C 2356552067 CDPPOXOHMOXLAH-TXLLHCEZSA-N 494.672 6.283 30 1 JKEF C[C@@H]1C(O)=CC(=O)[C@H]2[C@@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C 2356834262 KMQSMNUWKYTCFU-HASHUVKUSA-N 456.711 7.090 30 1 JKEF O=C1C([C@@H]2C[C@H](c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)N=N2)=C(O)c2ccccc21 2356869462 XMHBTDQFTYLBER-PIPMEXSNSA-N 465.336 6.914 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 13834901 PIOVAGORKCSPRM-YNMBBTLGSA-N 468.678 6.477 30 1 JKEF CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 36188867 ZZTHGPFXLVWJQY-JOTUVTINSA-N 496.695 6.149 30 1 JKEF CCCCCCCC/C=C/CCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC 36349531 JVHZATULXRDDQU-CCEZHUSRSA-N 475.714 8.325 30 1 JKEF CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OC1CC[N+](CC)(CC)CC1 43074001 KVJZPGHRWPGEBC-UHFFFAOYSA-O 490.730 8.401 30 1 JKEF O=C1C(O)=C(CCCCCCCCC2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 43834412 XZKKDRLSWZQOJS-UHFFFAOYSA-N 458.510 5.890 30 1 JKEF Cc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(C)cc1O 45229091 VDBNZOKOLGIHIA-UHFFFAOYSA-N 481.640 5.937 30 1 JKEF Cc1cc(I)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1 45259102 IATVLSHNLSYCPT-UHFFFAOYSA-N 456.287 5.293 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 101963738 OTXRCJDHOWABSJ-OZOJFZBLSA-N 479.548 5.998 30 1 JKEF CCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCCCCCCCCC 169622637 PBGJCQPDUYBYRS-ROJLCIKYSA-N 450.880 12.441 30 1 JKEF CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1 210251552 MZIDWHSBLDVVHO-UHFFFAOYSA-N 472.504 5.442 30 1 JKEF C=C(C)[C@@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@](C)(CCCC(=O)O)[C@H](C(=C)C)CC[C@]12C 238769660 SXIWHLHAUKJXSW-PYRTWVORSA-N 488.753 7.151 30 1 JKEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@]45OC[C@@]6(CC[C@](C)(C(=O)O)C[C@@H]64)[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@@H]12 238769834 QFBDMPDASSOSPB-MTOKHNQVSA-N 484.677 5.401 30 1 JKEF C=C(C)[C@@H]1[C@H](O)C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)C/C=C(\C)C(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)O 238784065 KHDLMBQTYGGSPY-UDPNJVCISA-N 486.693 6.329 30 1 JKEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253684136 GHJXFJCQGJYQDK-RJVVUQIJSA-N 450.461 5.772 30 1 JKEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C\[C@@H]3[C@@H](CC[C@]2(C)O1)C3(C)C 257565745 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451.563 6.088 30 1 JKEF N#Cc1c(F)c(F)c(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)c(F)c1F 40892938 GGUDBRNWUWDZQQ-UHFFFAOYSA-N 468.362 5.052 30 1 JKEF CCCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 40893285 LUZRQRXJENDANL-UHFFFAOYSA-N 450.651 7.677 30 1 JKEF O/C(=N\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(C(F)(F)F)nc1C(F)(F)F 43366101 FCHOECXTDICNPB-UHFFFAOYSA-N 471.201 6.188 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@H]3[C@]4(C)CC[C@H]([C@H](C)Cc5cc(C)co5)[C@@]4(C)CC[C@]34C[C@]4(CCC(=O)OC)[C@H]12 49780369 XSIGSTVCMUBHQD-PDRQEGEBSA-N 494.672 6.430 30 1 JKEF C[N+]1(CCCOc2ccccc2)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 102965903 FOIRSSXIKYOGBB-WHVWXIHASA-N 465.661 6.743 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCCCCCC 136817639 DBSCKMQEVUBOTJ-JHOUSYSJSA-N 464.907 12.831 30 1 JKEF C=C[C@@H]1C[N+]2(CC(=O)c3cccc4ccccc34)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 169348291 FQWZRNPBLVNHLU-WGRICNGOSA-N 493.627 5.724 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)OCc1ccc2c(c1)C=C/C(=C/Cl)CO2 211924563 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477.585 6.753 30 3 JKEF C[C@H](COc1ccc(CC#N)cc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198905216 XLYHQSDYJSPSJZ-DEOSSOPVSA-N 454.614 5.416 30 3 JKEF C[C@]1(C(=O)O)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 15110889 GSEPOEIKWTXTHS-ZDKQDZFGSA-N 486.693 5.385 30 1 JKEF endogenous,in-man C[C@@H](O[C@@H]1CN(C2=CC(=O)CC2)C[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 28961745 ZOZMJQQTJQLNGG-AIYSXCBHSA-N 483.452 6.517 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@H](Cc1cccnc1)C1CCCCC1 58519507 MKAGCAHMEDTFSJ-XQEYTZQTSA-N 468.041 7.659 30 1 JKEF CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2c(C)[nH]c3ccccc23)cc1 72137667 WRMDHLBKUYLKFQ-UHFFFAOYSA-O 459.742 9.416 30 1 JKEF Nc1ccccc1/N=C\c1cc(=O)oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c12 73140133 ANZMBOJNYIPIHN-CAQPMQTCSA-N 476.532 6.284 30 1 JKEF COc1cccc(COc2ccc3cc(C(=O)/C=C/c4cccc(OC)c4OC)c(=O)oc3c2)c1 96937782 BWPUYURYPPXJRR-ACCUITESSA-N 472.493 5.294 30 1 JKEF 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ALVMDVNYEUJGLR-MDZDMXLPSA-N 476.800 8.681 30 1 JKEF COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4ccco4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 653850994 PCLQZOMIFDJOCM-OSICKASQSA-N 472.537 6.096 30 1 JKEF CCCCCCCCCCCCCCCCC[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962709899 OVGUWGONRYAOFK-DHIFEGFHSA-N 489.829 9.666 30 1 JKEF CCc1ccc([C@@]2(CCCCCCC(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963206363 OSQMGSJWZRSKTK-BHYZAODMSA-N 480.652 7.041 30 1 JKEF CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2c(C)cc(C)cc2C)C(=O)c2ccccc2C1=O 1772617064 VBZCCLPTCWQZPG-ZPBHQLHNSA-N 494.719 9.339 30 1 JKEF CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C=C(O)C(=O)C(C)(C)[C@@H]3CC[C@]12C 1857561040 HBMZZQPIQVFJBU-OSLPSIGMSA-N 490.725 5.565 30 1 JKEF CCN1C(=O)N(CC)[C@H]2[C@H]1N=C(SCc1ccc(Cl)cc1)N2/N=C/C=C/c1ccccc1OC 1857643124 PMSSSWJWLASYKK-BZEZCVHDSA-N 498.052 5.382 30 1 JKEF C=CC(C)(C)c1c(OC)cc(O)c2c1O[C@@]13C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O 1857654959 IFUJKMRKVLZNDU-XQJQTHBSSA-N 478.585 5.227 30 1 JKEF CCCCCCCc1[nH]c(=N)n(CC(=O)Nc2ccccc2)c1-c1ccccc1Br 1857760135 ZOWJTCYKLULCDZ-UHFFFAOYSA-N 469.427 5.877 30 1 JKEF COc1ccc(C(=O)/C=C/c2cc3c([nH]c4ccccc43)c(-c3ccc(OC)c(OC)c3)n2)cc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c1ccccc1)C[C@H]1C[C@H](c2ccccc2)C2=C(C=C(C=Cc3ccccc3)CC2=O)O1 2356516038 JOMNSZQNMFKJCU-XZWHSSHBSA-N 474.600 7.018 30 1 JKEF CC1(C)O[C@@]23CC[C@H]1[C@H](N)[C@@H]2C#C[C@H]1C=C[C@@H](c2ccc(O)cc21)[C@H]1C[C@H]3CC2(CCCC2)C1 2356533559 JXRIWFMNDROKCA-NAXROWKGSA-N 457.658 6.024 30 1 JKEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccccn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c2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1 26718382 ZRYKKQXBUIQZPH-QZTJIDSGSA-N 450.413 6.697 30 1 JKEF CCCO/N=C(\C)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702557 LOLUDBQZBNIHFI-ZAVGGQCXSA-N 450.535 5.317 30 1 JKEF CCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C 34801732 IKZOIIFNGBJACQ-FYYLOGMGSA-N 454.696 5.836 30 1 JKEF C=CCc1c(O)cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc1O 45355543 HBUUYTBAEDPLTF-RSOHHRNFSA-N 450.575 5.496 30 1 JKEF O=C1/C(=C/c2ccc(O[C@@H]3CCCOC3)cc2)CCC/C1=C\c1ccc(O[C@@H]2CCCOC2)cc1 49070811 QKQUWZJQDQGQEH-BHRBMRJXSA-N 474.597 6.022 30 1 JKEF CCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1=O 49784477 FMIXZMMKPCAFER-UHFFFAOYSA-N 484.685 5.299 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCC 85831307 QNOXEINYPHZJBN-IOWSJCHKSA-N 468.851 10.281 30 1 JKEF endogenous,in-man CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2c(-c3ccc(C#N)cc3)ncn2c1 96284240 MEIHUCGFGMXGHM-DEOSSOPVSA-N 477.593 6.126 30 1 JKEF C[C@H]1[C@@H](Nc2ncc(C(=O)NCc3ccccc3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@H]1C2(C)C 105186285 LSBNDNRRXCLYAC-KGEBQXBDSA-N 465.601 5.428 30 1 JKEF CCCCCCCOC(=O)Nc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)[C@@H]1N2C 169341038 RZWHNKWMQCLFSI-RUZDIDTESA-N 460.578 5.834 30 1 JKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(Br)cc2)c1 169977596 IGBLRENREYUMCH-CSKARUKUSA-N 498.581 6.410 30 1 JKEF CCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC(=O)O 238786188 AGGJFYHWBYFDAH-UHFFFAOYSA-N 466.791 10.193 30 1 JKEF CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 255273205 VLJVSIPTYGANIN-YJSKPEONSA-N 456.711 6.485 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C 255282645 XZEKQUYJGSOILA-CZVMIENOSA-N 486.737 6.761 30 1 JKEF COc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)c1 299836464 NHNGYSHBBXSJJF-YWNVXTCZSA-N 498.534 6.263 30 1 JKEF C=C(C)C(=O)C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 299845940 NRZPHWXZFDFOQN-KTIFCZDSSA-N 456.711 6.629 30 1 JKEF CNC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1 473125504 QHYSMIOOUKHFGX-GFCCVEGCSA-N 470.805 5.944 30 1 JKEF CCCOc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1Br 586914815 YGMOZZKMLGMWKA-QHCPKHFHSA-N 463.416 5.764 30 1 JKEF Cc1ccc(Cc2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc1C(F)(F)F 587095288 UVDBXYHEHRXPNK-UHFFFAOYSA-N 495.398 6.891 30 1 JKEF C[C@]1([C@@H](C#N)c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322555 HNYYAKHGUYEOGO-BGWNEDDSSA-N 466.306 5.719 30 1 JKEF N#CCC[C@@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322578 HQFRGWZFVRZSGC-UPVQGACJSA-N 466.306 5.852 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc(C(F)(F)F)cc2)N1 587713922 OKPPOHQWKPGCRF-YPMLDQLKSA-N 498.236 5.906 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](C)[C@@H](O)c3ccc(OC)cc3)[nH]c2cc1Br 587934092 AXNVRZTVQPYLRG-BXKMTCNYSA-N 489.454 6.910 30 1 JKEF N#Cc1ccccc1[C@@]1(Cc2ccccc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962628607 BBLNGZQHKHLZME-BHDXBOSCSA-N 455.605 5.791 30 1 JKEF C=CCOc1ccc2c(c1)[C@@]1(CC2)c2cc(F)cc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C 962703120 FMUYWHWEMISNEZ-WDYNHAJCSA-N 493.575 5.232 30 1 JKEF CCSc1sc([C@@]2(c3ccccc3)N[C@@H](CC)Cc3c2[nH]c2ccccc32)c(N)c1C#N 962949757 QRDYMEDTELVQST-QLXKLKPCSA-N 458.656 6.011 30 1 JKEF CC1=C(CC(=O)c2cccc([N+](=O)[O-])c2)[C@]2(NCCc3c2sc(C)c3C)c2ccccc2C1=O 963025692 OTJRBNYTQQHAMG-HHHXNRCGSA-N 472.566 5.448 30 1 JKEF N#CC[C@@]1(c2cc(Cl)ccc2Cl)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171224 BETLESXJQPUYOO-KDOFPFPSSA-N 463.670 5.422 30 1 JKEF CCCCCCC=CCCCCCCCCCCCCCCCCCC[C@H](OC)C(=O)O 2356379328 PYCKUABKJLIFJU-NDEPHWFRSA-N 452.764 9.634 30 1 JKEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(C)C3=CC[C@H](c4ccoc4)[C@]3(C)CC[C@H]21 2356436651 VNLNOVUTBGMAAB-IESGSPPHSA-N 498.663 7.533 30 1 JKEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)COC(=O)C[C@@H]2OC(=O)[C@@H]3[C@H](C)CC[C@@H]3[C@H]2C)C1 2356496740 ZAQWSCPZPSOHFT-NOHGPRFXSA-N 496.732 7.279 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)[C@H](O)[C@@H](O)C[C@@]34C)[C@H]12 2356534250 HWFGKGTUJQBDEU-CKRZVILGSA-N 488.709 5.031 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(CO)[C@@H](O)CC[C@]43C)[C@H]12 2356545399 SEPQFXPDIMVKKD-USXGEHDPSA-N 472.710 6.062 30 1 JKEF C[C@@H](C=O)C1=CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356713933 WVNZDSQYCALZRI-BYWCIKEXSA-N 454.695 6.384 30 1 JKEF COc1cc2c(c3c1[C@H](C)CC[C@@H]3C(C)C)O[C@@H]1C(=O)C3=C(C(=O)[C@]1(C)C2)[C@@H](C(C)C)CC[C@@H]3C 2356813500 CHKSKVSOKKNTCK-XZUHCHOHSA-N 478.673 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C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@@]1(O)[C@@H]3C=O)C(C)C 255221630 JRDSIXZVXZHOAZ-HSABDOIUSA-N 486.737 6.745 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 255269981 TWZQVWRJGBRSGC-VCBKMQKHSA-N 458.727 5.968 30 1 JKEF CC1(C)CC(=O)C2=C(C1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)[C@H]2c1c[nH]c2ccccc12 299841304 ZCYYHXVAGZIBGW-SANMLTNESA-N 455.642 7.930 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC6=NC(C)(C)N=C6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299846733 LFMZYQGJEDKJAW-NYAPYXABSA-N 492.792 7.878 30 1 JKEF CCN1/C(=C/C2=S=C(C=Nc3ccccc3)C(=O)N2c2ccccc2)Sc2ccccc21 377819963 USWIRMGRKSZTAL-JCUQAPLZSA-N 455.608 5.945 30 1 JKEF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1 587055002 FCSCXGLSHMZQAR-KXBFYZLASA-N 498.370 5.743 30 1 JKEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1Cc1c2nc2c(C)ccc3c2c1-c1ccccc1C3=O 587100467 KWQUROKPMUDFHU-OHHQWVPBSA-N 487.643 7.300 30 1 JKEF CCCCCCCCCCCC[C@@H]1Cc2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587367455 QZDDZIACDJGPSA-XMMPIXPASA-N 469.669 9.607 30 1 JKEF C=CCCOc1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542463 YGNOTNHXMIOPNX-URXFXBBRSA-N 467.315 5.813 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C#N)c(-c3ccc(Cl)cc3)c2c1 587618154 NTCKHHJFJLLIIF-UHFFFAOYSA-N 482.905 5.078 30 1 JKEF Cc1nc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc1[C@@H](C)N 587897497 GTEYNAGNPOOBTK-CQSZACIVSA-N 458.414 5.155 30 1 JKEF CCCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(Br)cc1)C(F)(F)F 621431244 OGFPJPPOHBHVOP-BZSNNMDCSA-N 462.354 5.255 30 1 JKEF CCCCCCCc1ccc([C@@]2(c3cccc(C)n3)c3ccsc3CCN2Cc2cccnc2)cc1 963001403 BOBNVOBALAYXPZ-YTTGMZPUSA-N 495.736 7.710 30 1 JKEF N#C[C@@H](c1ccc(F)cc1)c1ccc([C@]2(c3ccc(F)cc3)NCCc3c(C(=O)O)cccc32)cc1 963129484 FKYGHGRNQUEVPQ-POURPWNDSA-N 480.514 5.756 30 1 JKEF Cc1ccc(-c2nc3sccn3c2[C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1C 963198009 UQKPNMFKJVIVTO-XCZPVHLTSA-N 474.633 6.892 30 1 JKEF C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)C(=O)OCC(=C)[C@@H]2CC[C@@](C)(C=C)[C@H](C(=C)C)C2)C[C@H]1C(=C)C 1772618645 QDKUYCAEUGOYMW-ZQUUVKDPSA-N 494.716 7.555 30 1 JKEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC2CCC2)c(NC(=O)OC2CCC2)c1 1857601689 GDDOOAFIAHCSHV-UHFFFAOYSA-N 465.525 5.668 30 1 JKEF C=C(C1CCCCC1)[C@@H]1CC[C@](O)(C2CCCCC2)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@@H]2C1 2356350717 IRXXGCZVLURSTM-KYNFNZIBSA-N 459.719 5.126 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@H]([C@@]2(O)[C@@H](CCc4ccccc4)CCC24CCCC4)C3)C1 2356355762 ICUOWIFQMRVXJF-STBGLPNYSA-N 498.795 9.376 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356378508 MLOGFXXFERVGDB-CKNWZFQDSA-N 472.710 6.062 30 1 JKEF CC1(C)[C@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](c4ccccc4)[C@]3(C)CC[C@H]3O[C@@]3(C)CC[C@H]21 2356398797 CPQSEDJLJOKDJD-BRSSTBLJSA-N 490.596 5.626 30 1 JKEF CC(=CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@H]4CC[C@]12C 2356449187 DNEQSUWGQYPGFV-RJXNSBPPSA-N 486.693 5.034 30 1 JKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@]4(C)[C@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2C1 2356485156 VRHWYEVYVMBXBW-DSHJTFFLSA-N 470.694 6.125 30 1 JKEF Cc1c(O)c(O)cc2c1C(=O)C(O)=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)C(=O)C[C@@]3(C)CC[C@@]12C 2356526515 AAZRRHBFRPIGGY-CVMDFMBBSA-N 452.591 5.894 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C(=O)O)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356541293 INZNDYMBKAHLKV-JAQQBVMOSA-N 472.710 6.060 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)CO 2356590201 GUKOXUOJFUSHJH-DBPHUYOWSA-N 470.694 5.810 30 1 JKEF CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=CC[C@]4(C)[C@H](C)CC(=O)C=C(C)C(=O)O)C3=CC[C@H]2C1(C)C 2356647762 FZAFSGBCIKDMLL-NCPUVVDCSA-N 482.705 7.153 30 1 JKEF C=C(C)[C@](C)(O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356673389 LWPDCVAXTXVXGM-QZJBOOCGSA-N 458.771 7.776 30 1 JKEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356746038 PPCBNQNNGKVDBA-XSAAJHIVSA-N 477.649 5.238 30 1 JKEF C=C(CCC=C(C)C(=O)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 2356761230 QNJHRCQOBKVGIP-ZFVAYIOISA-N 454.695 7.608 30 1 JKEF CCCCCCC=CCCCCC[C@H](CC1(c2ccccc2)CCCCC1)[C@@H](C(=O)O)[C@H](C)O 2356779610 BWVOVISWNFSMBG-GKRYNVPLSA-N 470.738 8.454 30 1 JKEF O=C1C(c2ccc3cc4ccc(C5=C(O)c6ccccc6C5=O)nc4cc3n2)=C(O)c2ccccc21 3845544 UALBPMBQKNJNGR-UHFFFAOYSA-N 468.468 6.028 30 1 JKEF biogenic C/C(=N\O[C@@H](CC(C)(C)c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O 13557787 CQKSTWWICHXNAF-NETJCWARSA-N 482.580 6.700 30 1 JKEF CCCCN(CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2cccc(O)c2C1=O 27716597 PABOXSDDWFGULW-UHFFFAOYSA-N 456.627 5.057 30 1 JKEF C#CCOc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1 28477287 HEMWJRLDDQKGLA-UHFFFAOYSA-N 493.481 6.148 30 1 JKEF C=C1CC[C@@]23CC[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3[C@@H]1C 35032666 NQOAWWBALMIYHN-DVOQMTHLSA-N 454.695 6.684 30 1 JKEF in-vitro C=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3Cl)cc2)c1 40861006 QAQPLBGIPPKHDM-UHFFFAOYSA-N 465.962 5.369 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 42852668 HWFGKGTUJQBDEU-YWZYZHMESA-N 488.709 5.031 30 1 JKEF CCCCCCCCCCN(CCCCCCCCCC)S[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O 44086927 CODOHIXHECSZDS-OYHZZYGJSA-N 491.779 5.018 30 1 JKEF N#CCc1c(C(=O)Nc2cnc3ccccc3c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45337059 UPGMTVZTKSVXPE-UHFFFAOYSA-N 498.373 6.713 30 1 JKEF COC(=O)[C@@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 72126027 QVTNHGHXAGBGOD-FIGBTMDJSA-N 498.704 6.087 30 1 JKEF in-vitro Cc1ccc(CCNc2ncc(C(=O)NCC3CCCCC3)c(-c3ccc(C#N)cc3)n2)cc1 82154743 FNDWFOPNRHIIDF-UHFFFAOYSA-N 453.590 5.288 30 1 JKEF CCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc1Br 82230170 KREDLGBOLITGHW-NRFANRHFSA-N 472.423 6.661 30 1 JKEF CCCCCCC[C@H](CC)COC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCCCCC 85848510 LVFZGCKUCOADQM-WMPKNSHKSA-N 474.726 8.774 30 1 JKEF CCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC 100043753 WOWKCDPMCYGSCW-HSZRJFAPSA-O 468.636 5.559 30 1 JKEF C=C1CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@H]1CC[C@@H]1C(C)=CC[C@@H](C(=C)C)[C@@]1(C)CCC(=O)O 100780983 SYTWWAZKYVYTTQ-RXMNIGLBSA-N 470.694 7.826 30 1 JKEF endogenous,in-man CCC(CC)/N=C1\C=C(C2=C/C(=N/C(CC)CC)[C@@H]3C=CC=C[C@@H]3C2=O)C(=O)c2ccccc21 101303260 ZKDYDXNAJYRTIH-FVDOJKEVSA-N 454.614 6.284 30 1 JKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2cccs2)/C1=C(\O)OCCOC(C)C 104089323 AQDXQDYCYPSASK-ZPOSYYCHSA-N 457.617 5.980 30 1 JKEF C=C(CO)[C@H](O)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937268 FAQBQOGZHZJYRV-JOECAJDISA-N 458.727 6.112 30 1 JKEF endogenous,in-man Cc1ccc(/N=C2\SCCCCN2N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(C)C)C=C[C@]3(C)CC2)cc1 137895156 KDXBAIDZWXVDPI-HHUVLDFQSA-N 451.636 5.340 30 1 JKEF C=Cc1ccc(C(=O)OCC[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@]34C(=O)O)cc1 195362949 REMMRMMQUKNHTE-FTWBTZBYSA-N 476.613 5.801 30 1 JKEF N#Cc1ccc(N[C@H](CC2CCCCC2)C(=O)N[C@H]2CCCc3ccccc32)c2ccccc12 206817568 MGRLWKLTRFLLTH-LMSSTIIKSA-N 451.614 6.656 30 1 JKEF C=C1CC(=O)C=CC[C@@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)OC(=O)C=CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2 253690131 SHAJJCMRYHKLGS-BSXBEPQSSA-N 496.644 5.102 30 1 JKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C 255209363 FKOIYZJFULCGFU-XKPBHPHKSA-N 496.820 9.376 30 1 JKEF C/C(=C\CC[C@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 255281552 XRBLVCACUHPHDE-CSTQGSTRSA-N 484.677 5.902 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@@H](C)C(=O)O 257465869 KOHOQAWRWITZFO-CBPSHTCASA-N 472.754 7.726 30 1 JKEF endogenous,in-man Oc1ccccc1/C=N/c1nnc(SCc2nnc(-c3ccc(Br)cc3)o2)s1 299821016 FIBSENCUUFHULG-AWQFTUOYSA-N 474.365 5.099 30 1 JKEF CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CC1 299831130 NOOIQLUVAYRKPB-LBPRGKRZSA-N 471.417 5.135 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299849695 QKOZJQGYGZZFJY-AJNNAGPSSA-N 478.721 6.831 30 1 JKEF N#Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc4c(c3)OCO4)n2)cc1 473088618 IUXVKABONVOIMJ-FQEVSTJZSA-N 456.552 5.828 30 1 JKEF COC(=O)c1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c(F)c1Nc1ccccc1 586910150 MMGVCTAMYMZYTL-XMMPIXPASA-N 493.579 5.882 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(-c4nccs4)s3)nc2cc1Br 587023249 GPNLNTKQXPPSCQ-UHFFFAOYSA-N 490.492 7.917 30 1 JKEF N#Cc1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1C(F)(F)F 587025227 FRAFOYNQUVTFSI-UAOJZALGSA-N 458.509 5.590 30 1 JKEF N#Cc1cc(Cl)c2nc(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)[nH]c2c1 587030857 LLDPORDMJRSZIY-UHFFFAOYSA-N 453.354 6.211 30 1 JKEF FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 587093431 MIOYGRCRMHRDAB-UHFFFAOYSA-N 477.124 7.049 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC(=O)c1coc2ccc(Cl)cc12 587276451 PRJUUTJVHPLHTI-UHFFFAOYSA-N 475.157 11.091 30 1 JKEF C=CCc1ccccc1OCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC 587522934 JIBBVGHYUUXRQI-GDLZYMKVSA-N 454.566 6.588 30 1 JKEF N#Cc1cccc(C[C@@]2(c3ccc(Cl)nc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587551597 HKNXOCVZDRBVCM-IGKIAQTJSA-N 468.896 5.412 30 1 JKEF CCCCCCCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587795726 RIRAGWWJVOMZNG-SSOJOUAXSA-N 478.446 6.960 30 1 JKEF CC(C)(C)c1cc2ccc3cc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc4ccc(c1)c2c34 587886848 RDAXAYHPCGSSGY-UHFFFAOYSA-N 498.453 7.899 30 1 JKEF CC(C)Cn1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21 653792992 XTSZVCLTAJUOBA-LKKCPLPWSA-N 452.602 6.550 30 1 JKEF CCCCCCCc1ccc([C@]2(c3cncc4ccccc34)NCCc3cc(C)c(F)cc32)cc1 962143046 HWMURYFBJLMCBH-YTTGMZPUSA-N 466.644 7.633 30 1 JKEF Cc1ccc(C(=O)CC[C@]2(CCC(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)s1 963188945 BLKHCGYXWIOQED-YWEHKCAJSA-N 472.610 5.903 30 1 JKEF COc1ccc(OC)c([C@@]2(c3ccc(C)cn3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963194713 TYGOESXJGKVYAE-GRKNLSHJSA-N 475.592 5.822 30 1 JKEF CCOc1ccc2c(c1)Oc1cc(O)ccc1[C@@]21c2ccccc2C(=O)N1/N=C/c1ccccc1OC 1772641567 TXTUXYYJENKZMN-HQUMBPMSSA-N 492.531 5.687 30 1 JKEF CCC(/C=N\N=C1/C[C@@H]2[C@H](CC)CN(C)[C@@H](Cc3c1[nH]c1ccccc31)[C@@H]2C(=O)OC)CC 1857640836 UPYDXCKCZQPTQF-QZHQSCNKSA-N 450.627 5.071 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)C[C@@H](O)C=C(C)CCC[C@@H](C)C(=O)C=CC(C)(C)O)c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c3ccsc3)N(C3CCCCC3)C=C2C1=O 13817283 KDPREXICNXNCRZ-AREMUKBSSA-N 451.588 5.192 30 3 JKEF CN/C(=N/S(=O)(=O)c1c(C)cc(C)cc1C)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559262 JTASXWYBHGSGFN-HSZRJFAPSA-N 495.048 5.033 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 35494028 SLJTWDNVZKIDAU-QTUYSPFYSA-N 454.695 7.298 30 1 JKEF CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(CC(=O)O)c2)cc1 36144272 DRLWXCITYWBNPM-UHFFFAOYSA-N 456.579 5.860 30 1 JKEF O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCCN2CCCC2)c1 36185055 NUADTUZMPQSMJY-HMZBKAONSA-N 493.529 6.369 30 1 JKEF Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCN(C)CC5)c(C)cc34)sc2c1 40409448 KEVHVTUNSXEPEA-UHFFFAOYSA-N 486.645 5.093 30 1 JKEF CCOc1ccc(NC(=O)N(Cc2ccccc2)C[C@H](C#N)[C@H](O)c2ccccc2Cl)cc1 40566088 GORQWYFCZBIIOC-CPJSRVTESA-N 463.965 5.646 30 1 JKEF CCCCCCCCC/C=C/CC/C=C/[C@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCC 59207022 BJOOZVRXQJKFLX-XAPOSYTGSA-N 481.762 6.359 30 1 JKEF in-vitro CC(C)c1c(Cl)cc2c(c1Cl)/C(=N/OCc1ccccc1)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 64549423 BZOCAUQSWRNXPW-QZFUXPGDSA-N 488.455 7.590 30 1 JKEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1NCc1ccccc1 71341844 NRPAMDFLNDTRKU-DETITRACSA-N 467.634 6.620 30 1 JKEF C=CCN(c1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82067260 NMEUENCFUHVJOA-WATLYSKOSA-N 491.680 6.482 30 1 JKEF CCN(Cc1ccccc1)C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(C#N)cc1 82158978 JGKNVBQXZYBGFI-UHFFFAOYSA-N 453.590 5.670 30 1 JKEF NC1=C(C(=O)c2c[nH]c3ccccc23)[C@H](c2ccc(Cl)cc2)c2c(ccc3ccccc23)O1 84687891 HZVWLUOPXYLHKC-XMMPIXPASA-N 450.925 6.552 30 1 JKEF C=C(C)[C@H](CC=C(C)C)CCc1c(O)cc(OCC)c2c1O[C@@H](c1ccc(O)cc1OCC)CC2=O 85644902 FOJJPMSLKZUINB-NFQMXDRXSA-N 494.628 7.083 30 1 JKEF biogenic,in-vitro CC1(C)CC[C@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)C[C@H]2O 100783950 DFSIQVYXMRYQGI-AIXCQRCYSA-N 468.678 6.189 30 1 JKEF endogenous,in-man C=C(C)[C@H]1CC=C2[C@H](CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@@]4(C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 100829616 NTFLZJIEKFOVHF-IBZUBARVSA-N 470.694 7.494 30 1 JKEF endogenous,in-man COc1ccc2nc(Cl)c(-c3c(C#N)c(N)nc(Sc4ccc(C)cc4)c3C#N)cc2c1 103275756 GKTRFYCHZAHWRL-UHFFFAOYSA-N 457.946 5.744 30 1 JKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 104070893 VJHCEIPDEUDCLT-PAYQVUOSSA-N 478.383 5.705 30 1 JKEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc(C#N)cc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c5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 253639597 IBNIUYALFUTTNB-WWIFFJLKSA-N 453.630 5.594 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255278363 WWZTVIKABWJXIY-UUIGTCDVSA-N 454.783 8.805 30 1 JKEF biogenic Cc1cc(Br)c(Nc2nc(Cl)nc(Nc3cccc(C#N)c3)n2)c(Br)c1 299820251 CUOHSVKEZKPORS-UHFFFAOYSA-N 494.578 5.717 30 1 JKEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccc(F)cc2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299828227 HPBPLIVRUWIYON-MSAJQZRRSA-N 468.481 5.024 30 1 JKEF CCOC(=O)C1=C(C(=O)OCC)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299854936 APBUNSFNYNJCNN-HSZRJFAPSA-N 473.569 5.064 30 1 JKEF CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2CCc3ccc(C#N)cc32)C1 299868430 ZYAHDUHFCFWVMK-INOCPDNRSA-N 495.589 5.934 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](CC)Oc3ccccc3F)[nH]c2cc1Br 587155444 LIHQIMGBZBRJDA-OAQYLSRUSA-N 477.418 7.734 30 1 JKEF N#Cc1nc2nc(Cc3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)[nH]c2nc1C#N 587244246 NQCDCKUIGUVJCW-UHFFFAOYSA-N 497.518 5.048 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Cl)c3)c(C#N)c2c1 587617422 FKAHNYWZJJYWKQ-UHFFFAOYSA-N 482.905 5.078 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Nc2ccccc2C(=O)O)c1 587882363 WGTYMYZEIRWHAW-UHFFFAOYSA-N 453.325 5.146 30 1 JKEF COc1ccc(Cl)cc1C#Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1 587899616 BBNSAUZENOGUKJ-UHFFFAOYSA-N 489.143 9.892 30 1 JKEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 653806358 UWWSECCUANQQPO-XICPQWESSA-N 465.597 6.117 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@H](C(=O)OCC)c1ccc(C(F)(F)F)cc1)=C/CC[C@@]1(C)O[C@@H]21 653866694 GBZQRWHHBUKUIX-HEXOHZQSSA-N 494.506 5.082 30 1 JKEF Cc1cccnc1[C@@]1(c2c(F)cccc2F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963183282 BBRZNKOSHLPUMW-UHSQPCAPSA-N 451.520 6.083 30 1 JKEF Cc1ccc([C@]2(CC(=O)c3cccc(F)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(O)c1 963191460 OUWIHWQURULYEE-PPTMTGTBSA-N 490.578 6.479 30 1 JKEF COc1cc2c(cc1OC)[C@](C)(c1ccc(N=[N+]=[N-])cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774079 DQQUQJPDJHKUMZ-NDEPHWFRSA-N 495.539 5.658 30 1 JKEF C=CC[C@]1(c2ccc(F)cc2)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963808581 RODGVVAXRWIEEO-PMERELPUSA-N 498.554 5.412 30 1 JKEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN2CCCC2=O)n2c1nc1ccccc12 1772589012 UPUXVENOTFNKOV-UHFFFAOYSA-N 463.463 5.079 30 1 JKEF CCCCCCCC[N+](C)(CCCCCCCC)Cc1ccc2c(c1)C(=O)c1ccccc1C2=O 1772598772 BRLAIPSKIXLDPE-UHFFFAOYSA-N 476.725 8.130 30 1 JKEF COc1ccc([C@@H]2c3c(ccc4ccccc34)OC(=NBr)[C@@]2(Br)C#N)cc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c1ccc(-c2nnc(N/N=C3/C=C(c4ccccc4)[C@](O)(c4ccccc4)C3)c3ccccc23)cc1C 12489397 WQSIZVYOBOVCLD-TUSDPWMASA-N 496.614 7.057 30 1 JKEF C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1 26642481 STPPVJHFCUPUSB-IPBRJLMOSA-N 495.107 6.141 30 1 JKEF O=S(=O)(/N=C(\O)c1cc2ccccc2n1Cc1ccccc1)c1cccc(C(F)(F)F)c1 34717741 LJGDCLTTWGLBPY-UHFFFAOYSA-N 458.461 5.402 30 1 JKEF CCCCCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccc(-c3ccccc3)cc2)OC1=O 34800454 VCRMOJKRLFDSOZ-DLJDGCESSA-N 464.602 6.256 30 1 JKEF N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)n1 35986190 DJXBOGHWDLVTJM-UHFFFAOYSA-N 452.562 5.270 30 1 JKEF CCCCCCC[C@@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC 36126877 JOEYNKYLMKJWJL-NDEPHWFRSA-N 453.711 7.710 30 1 JKEF COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)Nc2nccc(Cl)c2NC(=O)CC#N)cc1 36161732 MUTKNBYEVNZQBV-CQSZACIVSA-N 466.900 5.353 30 1 JKEF CCCCCCCCOP(=O)(COCCn1cnc2c(N)ncnc21)OCCCCCCCC 42784664 RYJJHZORRWDWNV-UHFFFAOYSA-N 497.621 6.330 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc3c(c2)OCO3)N1 43574837 RLTXSODESQPNDB-WNCULLNHSA-N 476.727 6.716 30 1 JKEF N#Cc1c(-c2cc3ccccc3nc2Oc2ccc(F)cc2)c(C#N)c2nc3ccccc3n2c1N 98082665 YWOVKZTUIWMLNR-UHFFFAOYSA-N 470.467 5.960 30 1 JKEF O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 98084715 WOMWLULAKMNFFC-MDWZMJQESA-N 492.398 5.952 30 1 JKEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccc(-c6ccccc6)cc5)C[C@@H]3N4)cc2)cc1 100106823 HMRUYMXOJFQJLS-BKHFGAQXSA-N 491.616 5.021 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 103543783 JOOSWDVFVMFAOO-GVPZDVCTSA-N 498.373 5.538 30 1 JKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 103904779 ABCXIZRYRMHUTA-PQSUYQPRSA-N 452.894 5.623 30 1 JKEF CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccc(Br)cc1)N[C@@H]2c1ccc(Br)cc1 169327758 URVSYDPPDRSOMS-FOWPBFGXSA-N 492.255 6.406 30 1 JKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc(F)cc2)[C@@]13C(=O)O 169372951 WJFYVXGOFCYYJH-USJFGJANSA-N 468.565 5.297 30 1 JKEF O[C@H](CN1c2ccccc2N(Cc2cc(F)cc(C(F)(F)F)c2)C[C@H]1c1ccccc1)C(F)(F)F 207716672 MSHHSUQTXBEYGY-XZOQPEGZSA-N 498.442 6.336 30 1 JKEF Fc1ccc(/C=C(/c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c2cccs2)cc1 587162515 CJUXZBUXNKFWRS-RIYZIHGNSA-N 456.386 7.390 30 1 JKEF CCCCCCCCCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587403853 SFFAXLSUTLCFSU-XIFFEERXSA-N 491.760 9.699 30 1 JKEF COc1ccc(C=Nc2ccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cc1 587571559 LYRQFAAFDYCHGR-WNJJXGMVSA-N 465.505 6.028 30 1 JKEF N#Cc1ccc(-c2c(-c3cccc(C(F)(F)F)c3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1 587626476 UUROFBIPOLKGGT-UHFFFAOYSA-N 498.348 8.430 30 1 JKEF O=C(c1c(C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 587645290 OEZPTYXMZNDQII-UHFFFAOYSA-N 476.173 5.746 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C#N)cc2)([C@H]2CC[C@H](C(=O)O)CC2)N1 587729441 CRIXHNDBCPZMBH-IQSOXHHHSA-N 471.370 5.129 30 1 JKEF CCCCCCCCCCC[C@@]1(CC(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587803370 ABPNZOMGYPESKW-UUOWRZLLSA-N 470.467 6.802 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(O)nc(-c3ccccc3)c2c1 587886888 UAILQOWGDYTNJC-UHFFFAOYSA-N 462.336 5.020 30 1 JKEF CCCCCCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc1Br 587896826 PYBBFRQVNMCBKK-UHFFFAOYSA-N 487.290 6.651 30 1 JKEF CC(C)c1nn(C)c2c1[C@](C)([C@H]1CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)NCC2 962923032 XXCCSAQLSOTRSL-KGDVCSIJSA-N 461.694 5.829 30 1 JKEF N#Cc1cccc(C[C@@]2(c3ccccc3I)NCCc3cc(Cl)ccc32)c1 963391695 WXPPNOFZJKYUDU-HSZRJFAPSA-N 484.768 5.448 30 1 JKEF CCCCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(F)cc1 1857749733 FSBCZQKBARDZTL-VWLOTQADSA-N 450.664 6.912 30 1 JKEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)([C@@H]3[C@H]4OC[C@H](OC(C)=O)[C@H]3[C@H](OC(=O)CC(C)C)O4)[C@@H]12 2356304927 KDMPAMIHAXEPPK-YNSLSUAASA-N 462.627 5.251 30 1 JKEF CCCCCCC=CC[C@H](CC)CC[C@H](CCN)[C@@H](CC(=O)O)CC1(c2ccccc2)CCCC1 2356321902 DGWNJYATIQBNFI-NHKHRBQYSA-N 483.781 8.668 30 1 JKEF CCCCCC=CC(=O)[C@@H](Cc1ccc(O)c(OC2CCCC2)c1)c1ccc2ccc(O)cc2c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c1ccc(C)c(=O)o1 2356618696 CXOJYPVZDPNKAI-GCDSYTDFSA-N 462.630 6.625 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O)C(C)C 2356804773 ZKYXWMJOCIBBFA-TWLPCWCBSA-N 486.693 5.246 30 1 JKEF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C4=CC[C@]5(C)CCC(C)(C)C[C@@H]5[C@@H]4[C@H]4O[C@H]4[C@@H]23)C1(C)C 2356839183 LRRFRJWWLUJBGN-ITKCAFSDSA-N 468.722 7.337 30 1 JKEF CSc1ncnc2c1ncn2CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 254018955 ROIIRSXXBFLNGZ-QIZISYDCSA-N 478.662 5.265 30 3 JKEF COc1ccc(CC/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1OC 4792877 KMDQYFKBBZXSNU-IZLXSDGUSA-N 497.595 5.305 30 1 JKEF N#CC(CCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1 13674287 QYEKUEKGGGUKAY-UHFFFAOYSA-N 482.671 7.874 30 1 JKEF CC[C@H](C)[C@@H](C(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccccc1 14956114 IPVOOXAFZIVQOB-NPMXOYFQSA-N 492.967 5.423 30 1 JKEF CC(C)c1nc(-c2ccccc2)c(F)c(-c2ccc(F)cc2)c1C#C[P@](=O)(O)C[C@H](O)CC(=O)O 26674042 GPDVHOUBDYNJQB-HXUWFJFHSA-N 499.450 5.232 30 1 JKEF CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)c1 43203244 JLENBMPQLPGHFW-UHFFFAOYSA-N 496.592 6.491 30 1 JKEF COC(=O)[C@@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C 43574672 CNUYJHVYFWSWMF-HSUXIPGDSA-N 484.721 6.357 30 1 JKEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cccc4cc[nH]c34)CC1)CC2 45194187 LTPBITVIFZLZCY-DHZHZOJOSA-N 466.629 5.219 30 1 JKEF CCCCCCCO/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2cc(Cl)c(C(C)C)c(Cl)c21 64549422 JQNHFCHTOPZKJN-QZFUXPGDSA-N 496.519 8.360 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O 66251021 GVRZLCAYCZTYBS-DKQMYGCQSA-N 472.666 5.159 30 1 JKEF CCOc1ccc([C@H](C#N)c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)cc1 73369163 HOZJVMDHCRALSN-QFIPXVFZSA-N 474.358 5.261 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(O[N+](=O)[O-])cc2)cc1 82152344 ISSXDRUKIHIHSN-KMVVSNBISA-N 487.508 5.749 30 1 JKEF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NC2CCCCC2)nc1-c1ccc(C#N)cc1 82160083 RFQHNFVXTGWWNR-UHFFFAOYSA-N 453.590 5.811 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCC 136870440 LWHLOZMGRGBXOI-GPOMZPHUSA-N 492.961 13.611 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]21C 169356143 QGWDYPREORDRIT-IUCLZITKSA-N 468.678 6.621 30 1 JKEF CCOC(=O)C1=C(c2ccccc2)N=C(SCC(=O)Nc2ccc(C)cc2)[C@H](C#N)[C@@H]1c1ccco1 169727344 LAQROJISALTNOU-ZJSXRUAMSA-N 499.592 5.570 30 1 JKEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)CC2 253694862 WNRHLKXILALELE-MGFGWZDJSA-N 451.614 5.491 30 1 JKEF COC(=O)c1ccc(Oc2ccc3nc(CCCCCC#CCO[C@@H]4CCCCO4)[nH]c3c2)cc1 586910520 QJARBUHWVIBTFY-MHZLTWQESA-N 476.573 5.791 30 1 JKEF N#Cc1ccc2c(C(=O)c3cc4nc(-c5ccc6ccccc6c5)cc(C(F)(F)F)n4n3)coc2c1 587278621 UJCAOTJMYJIJBK-UHFFFAOYSA-N 482.421 6.417 30 1 JKEF CCCCCCCCCCCCC[C@@H]1C(=O)C(OC)=CC(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587404811 ZRJAXCRVDUYGNY-MNNSJKJDSA-N 483.649 6.281 30 1 JKEF Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1CC(F)(F)F 587549539 QTCYUSPOOTYBJI-NZQKXSOJSA-N 456.420 5.144 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@]4(C)Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)[C@@H]3C[C@H]12 587608783 LYEYMNYMOCDMFU-GQACUUNOSA-N 460.526 5.037 30 1 JKEF COc1cc(-c2ccc(C#N)cc2)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587736100 YSWPYRURIJHEQF-SHACYNPGSA-N 451.339 5.759 30 1 JKEF C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885371 ZTWNCCMAPTYBNH-LJQANCHMSA-N 495.406 5.691 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(CN(C)C2CCCCC2)c1N 587900782 VJCAIBNQANQDEB-UHFFFAOYSA-N 461.831 5.858 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(S(N)(=O)=O)c2[nH]1 587965741 WGBOHFCOUDZOMJ-DEFJSTEDSA-N 471.667 5.147 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@@H](C(=O)OCc1ccccc1)c1ccccc1)=C/CC[C@@]1(C)O[C@@H]21 653866724 OCWJXELQODIRKI-MYOYIEOPSA-N 488.580 5.243 30 1 JKEF COc1ccccc1CC[C@]1(c2ccccc2C#N)c2cccc(F)c2CCN1[C@H]1CCSC1 962716506 VOXIJAOUAGRGEY-IADCTJSHSA-N 472.629 5.946 30 1 JKEF CCCCCCCC[C@H](SCCCCCC)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857578064 IWPPBHOCBYLDEL-GAFXWFLLSA-N 490.710 7.735 30 1 JKEF CO[C@@H]1C[C@@H]2C(C)=CC(=O)[C@H](C(C)C)[C@H]2C=C(C)[C@@]2(OC(=O)Cc3ccccc3)C=C[C@@]1(C)O2 2356792267 JNFDKSAKZKRCTK-GIEPJJDVSA-N 464.602 5.212 30 1 JKEF COc1ccccc1C(=O)n1ccc2ccc(-c3ccc4ccn(Cc5ccc(C#N)cc5)c4c3)cc21 200475776 KCRFXOIWTBCHQD-UHFFFAOYSA-N 481.555 6.880 30 3 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 4862776 DFOWDEBIOXYKFC-JMYVBEIQSA-N 458.727 6.875 30 1 JKEF Cn1cncc1[C@@](O)(C#Cc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 13488758 AYVGITDSDRJQKI-AREMUKBSSA-N 458.348 5.553 30 1 JKEF CN(C)CCC/N=C1\C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3cc(Cl)ccc3c(=O)c21 27086572 AAWFFIKIQUOWQS-OJJWHYOESA-N 476.835 5.959 30 1 JKEF CCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 36349872 GBQZIZIIHWMRDZ-UHFFFAOYSA-N 455.730 7.076 30 1 JKEF CCOP(=O)(CCCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)OCC 42878939 OQHQZPYRCKMHEY-LKNRODPVSA-N 489.499 5.973 30 1 JKEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1C(F)(F)F 62224723 BMBFPKVAYHPCPO-JOCHJYFZSA-N 453.395 5.770 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCCCC 85831317 DUCBDPSSCKLKQI-IOWSJCHKSA-N 468.851 10.281 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCC(=O)CC 85857607 IFGFRSFUKJNNER-HKBQPEDESA-N 466.835 10.489 30 1 JKEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)no1 96176666 CLUZWRJROUTLLK-IBGZPJMESA-N 487.434 5.069 30 1 JKEF CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@]2(c3ccc(F)cc3)CO[C@@H]1C2 101468590 HTNWSTJPPVZHOV-GUMMJXFHSA-N 468.609 5.656 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Cl 101931860 NVWJFRJZEAFRRF-NLQXVLKDSA-N 481.976 6.122 30 1 JKEF O=C(/C=C(O)/C=C/c1ccc(O)c(OC(F)(F)F)c1)/C=C/c1ccc(O)c(OC(F)(F)F)c1 103075932 GXUBGRRJTVFCFV-XVVYLEPSSA-N 476.325 5.633 30 1 JKEF COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)cc1 104006530 VMBMFORPTQBHSR-XFDBEXRWSA-N 475.541 5.612 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCCCC 136865861 ZZPDQYGIPUNASU-DHUJRADRSA-N 492.961 13.755 30 1 JKEF CCCCCCC[C@H](C/C=C/CCC(=O)N(C)C/C(Cl)=C\[C@@]12O[C@@H]1CC=C(C)C2=O)OC 140422657 XJIJYQSUBSXMEX-VUUPJIOGSA-N 466.062 5.726 30 1 JKEF Cc1cc(C#Cc2ccccc2)ccc1-n1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O 147786465 QUNQKBMRCKZMGN-SAPNQHFASA-N 473.488 5.766 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)OC 203347577 RDQBGGUAGJGXHK-TUUOZEDWSA-N 484.721 7.892 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)C[C@@H](O)C=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O 238765854 RCKUZNFZKNSVNT-INYCFCOYSA-N 456.711 7.400 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255251659 ODSSDTBFHAYYMD-GVVKGKHZSA-N 468.766 8.596 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)C 255282646 XZEKQUYJGSOILA-HBVJFCPOSA-N 486.737 6.761 30 1 JKEF COc1ccc(C2=C(C(=O)c3ccc(O)cc3)C(=O)O/C2=C\c2ccc(O)c(Br)c2)cc1 473132054 QOSLPDRTHBRRPC-BKUYFWCQSA-N 493.309 5.103 30 1 JKEF C=CCc1cccc2[nH]c(-c3ccc(-c4nc(O)c5c6c(sc5n4)C[C@H](CC)CC6)cc3)nc12 587037566 GUYWJOVTIFQBPX-MRXNPFEDSA-N 466.610 6.851 30 1 JKEF N#Cc1cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2cc1C(F)(F)F 587157463 MRKDUMFEZIOSFO-UHFFFAOYSA-N 480.219 5.190 30 1 JKEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC2=C(c3ccccc3)c3cc(O)c(O)cc3OC2=CC1=O 587492489 QVRHVSNQPLNLCU-SSEXGKCCSA-N 496.515 5.211 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587736275 ZQSLAHLAHMVQTR-BNAYCWRJSA-N 477.421 6.566 30 1 JKEF C#CCOc1c(CC=C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587799617 SULFKMQFEYLFTO-WNSKOXEYSA-N 458.371 5.351 30 1 JKEF CSc1sc(C#N)c2c1[C@]1(CC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587850916 GLNCTLFOGPXUCN-WIUDPPPLSA-N 465.457 5.993 30 1 JKEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nc(S)sc2c1 587899142 TXDKSIUVQASMCF-UHFFFAOYSA-N 463.455 5.900 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(Cl)cnc(Cl)c2[nH]1 587963175 PKYPEQAUEOWYEC-JSKHOBDJSA-N 462.465 7.201 30 1 JKEF CCCCCCCOc1ccc([C@@]2(CCCC(=O)O)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962561620 DLSRQRMGXKRKPT-CHJDUVSTSA-N 497.676 6.428 30 1 JKEF N#Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2F)cc1C(F)(F)F 1772612782 VKAYTUMIUYGVDM-UHFFFAOYSA-N 499.424 5.896 30 1 JKEF COc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(OC)cc4)cc3)cc2)cc1 1857573886 GZQTZQVYCUTGID-CZYCKNNWSA-N 450.542 6.263 30 1 JKEF 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CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@@]3(C)CC[C@](C)(C(=O)O)C[C@@]43O)[C@@]2(C)CC[C@H]1O 100783666 FCVHQYZUEPQNJU-RYHRELOVSA-N 486.693 5.528 30 1 JKEF endogenous,in-man Cc1nn(-c2cccc(Cl)c2)c(Sc2ccc(F)cc2)c1/C=N/OCc1ccc(Cl)nc1 103207790 XIRGGSSEGCVKPG-XODNFHPESA-N 487.387 6.724 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)ccc1OC 103867052 DHFVHWJUGDGILH-SJZWTALCSA-N 467.949 5.732 30 1 JKEF CCSc1sc(CC)cc1[C@H]1C2=C(O)CCCC2=NC(C)=C1/C(O)=N/c1ccc(F)cc1F 103915288 QSWHNCXNJDEPSY-JOCHJYFZSA-N 488.625 7.797 30 1 JKEF CCCCCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(CC)C2CCCCC2)n1 104927919 CRBXCRZTVCABGH-UHFFFAOYSA-N 497.728 7.774 30 1 JKEF CCCCN(C)/C(CC)=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\CC)N(C)CCCC)cc1C2=O 169324837 HAOJSTOAECRQGW-WWQQVGJXSA-N 488.676 6.806 30 1 JKEF CC[C@@H](CC[C@H](C)[C@@H]1C[C@@H](O)C2=C3C(=O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@]3(O)CC[C@]21C)C(C)C 255228247 LRZBZOYEXVMHPC-NJWGTVOUSA-N 460.699 5.434 30 1 JKEF 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64479751 UVIRMWANRNBIIU-FYJGNVAPSA-N 479.812 6.794 30 1 JKEF Cc1cc(S(=O)(=O)Nc2ccc(/N=C/c3ccccc3O)cc2)c2c(C)ccc(C(C)C)cc1-2 72124626 SQKZARPJVBVNQS-STBIYBPSSA-N 472.610 6.789 30 1 JKEF COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2cccc3ccccc23)=CC(=O)C[C@H]1C 73312488 YPFXDKRKCZYIIC-RXAIFQJESA-N 478.928 5.534 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 85823453 ODSSDTBFHAYYMD-PSIWJSBFSA-N 468.766 8.596 30 1 JKEF C=C1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C 95620016 JLWXUZXYUMVXPU-BVCMAEDNSA-N 458.727 5.968 30 1 JKEF endogenous,in-man O=C(O[C@H]1C(=O)C=CN(C(=O)c2ccccc2)[C@@H]1c1ccccc1)c1ccc(F)cc1C(F)(F)F 96938201 RAVUZDXJCDAGJM-PKTZIBPZSA-N 483.417 5.350 30 1 JKEF CC1=C(CC[C@H]2[C@]3(C)CC[C@H](O)C(C)(C)O[C@H]3CC[C@@]2(C)O)[C@@H]2[C@H](CC1=O)[C@@](C)(O)CCC2(C)C 103268141 AJXZQEWVCRNBOL-JDMVNIDASA-N 490.725 5.345 30 1 JKEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1 104096844 OGOBJTXOPCGYMG-MRKBEPSOSA-N 495.597 5.316 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)OCc1ccc2c(c1)C=C/C(=C\Cl)CO2 140806861 NMTOWFBRTDRYBB-YDYKHNFPSA-N 487.124 9.296 30 1 JKEF CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 169293416 KJNZESBAHPOZTI-JTAXCZJJSA-N 498.667 5.442 30 1 JKEF CCOC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1=O 197167530 UFUUTNGOKXWRSZ-QFVBCXHKSA-N 458.683 6.111 30 1 JKEF C=CCc1cc(OC)c(O[C@@H](C)[C@H](OCCOCCCC)c2ccc(O)c(OC)c2)c(OC)c1 206030729 NZXLYJCCGPQASZ-SIBVEZHUSA-N 474.594 5.488 30 1 JKEF C=CCCCCC(=O)OCC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 253791878 UCNATDCEWGIXJB-LKBVKVJSSA-N 456.623 5.591 30 1 JKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C 255195091 ANUPVXRMSNOEBS-XJLZVQPFSA-N 488.709 5.175 30 1 JKEF COc1ccc(Br)c2c1OC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1c[nH]c2ccccc12 299840841 WMZTVHBTQRUTGG-HXUWFJFHSA-N 452.348 6.107 30 1 JKEF CCCCCCCCOc1cc2nc([C@H](O)[C@H](C)c3ccc(C)cc3)[nH]c2cc1Br 586891521 UEFQJBNTULVRFN-HOYKHHGWSA-N 473.455 7.210 30 1 JKEF C[C@@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199378 DEFIYKXSNPJCAY-HNNXBMFYSA-N 456.933 6.030 30 1 JKEF C[C@]1(c2ccc(C#N)cc2OCCC(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334133 XLXILCJTLWFWNF-UKILVPOCSA-N 485.433 6.008 30 1 JKEF N#CC[C@]1(c2cc3cc(Br)ccc3o2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538357 ACKXMVBCVLJVNB-XUZZJYLKSA-N 476.282 5.672 30 1 JKEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccc(Cl)cc2)n1 587550585 XTUFKCJSTMXBNK-BKMJKUGQSA-N 471.900 5.526 30 1 JKEF CCCCCCCCCCCCC[C@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587814851 WFFOLEFFDFCXJR-NLFFAJNJSA-N 454.512 8.429 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(SCc2nc(Cl)c3c(C)c(C)sc3n2)cc1 587920519 IXYWCOCGHPRASC-UHFFFAOYSA-N 485.461 7.316 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2nc(Br)c[nH]c-2n1 587956787 BDBKIFMOQNZGMZ-KTKRTIGZSA-N 491.562 8.817 30 1 JKEF CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(CC#N)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)C1 962638050 PQQWTGVUKDVXSP-CXVLVDDRSA-N 486.660 5.190 30 1 JKEF COc1ccc2c(c1OC)[C@@]([C@@H](C)C#N)(C(C)(C)C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962671420 SAJXZXRQSWTEFO-LMKMVOKYSA-N 474.523 5.822 30 1 JKEF C=CCOC(=O)[C@@H]1Cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2[C@](C)(C=C)N1 963161726 VFBJXWVOHWKEEW-IZEXYCQBSA-N 489.619 5.368 30 1 JKEF Cc1cc(O)cc2c1[C@@]1(C=C(c3ccccc3)O2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963190309 FNCQAWKWQKWBML-AKGWNBJDSA-N 470.572 6.501 30 1 JKEF C[C@@H](Cc1ccc(-c2cnc(=N)[nH]c2)cc1)c1nc2cc(C#N)ccc2n1Cc1ccccc1Cl 1857650436 CLMXPTXFRHPNCQ-SFHVURJKSA-N 478.987 5.825 30 1 JKEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@@]21C 1857742175 LHACJOIJKHHJCD-PQZVAFTNSA-N 452.591 5.450 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)C(C)=O)CC[C@]43C)[C@@H]12 1857759040 DGJUTAPQPDNUEP-SFPBSPFFSA-N 495.748 7.526 30 1 JKEF C[C@H](C=O)CCCCCC[C@H](C=Cc1ccccc1)CC[C@H](C=CC(=O)O)Nc1ccc[nH]1 2356369092 VBMWPYJJZLRWKQ-SKBVVQJISA-N 450.623 6.721 30 1 JKEF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H]5C[C@@H]([C@H]6OC6(C)C)OC5=O)CC[C@]4(C)C3=CC[C@H]12 2356539938 GQTOEJZCNGEYSG-YFHZZJLNSA-N 468.678 6.270 30 1 JKEF C=C[C@@H]1CN2CCc3c([nH]c4c(O)cccc34)[C@@H]2C[C@@H]1C[C@@H]1c2[nH]c3ccccc3c2CCN1C 2356717887 GNMLDYMWGCDGFP-LGFOELQLSA-N 466.629 5.695 30 1 JKEF CCCCCCCCCCCCCCCCCc1ccc2c(=O)c3ccccc3oc2c1OC 2356795408 LZEKDUYFZGDDMP-UHFFFAOYSA-N 464.690 9.369 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)CC3(CCCC3)[C@@H]3CC=C[C@]4([C@@H]1C4(C)C)[C@]23C 2356818328 DSPUXKMRWBUVGR-WKOQATDJSA-N 485.756 7.858 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](OC(C)=O)C[C@@]34C)[C@H]12 2356849694 PLUCNGUFNCKKDY-JIUXQYTQSA-N 484.765 7.566 30 1 JKEF CC(=O)[C@@]12O[C@](C)(c3ccc(N)cc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 13651543 DCGUGTTXJYZYDT-FVCOMRFXSA-N 463.618 5.327 30 1 JKEF N#C[C@](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)N1CCCCC1 13802222 CUIGXBUECCRLGR-AREMUKBSSA-N 452.042 5.309 30 1 JKEF COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCC[C@@H](C)[C@@H](O)C(=O)C=C(C)C)c1 14448892 HTVAGPUQOOAAEN-TYZAXQKOSA-N 456.623 5.806 30 1 JKEF C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](COC(C)=O)NC(=O)[C@H](C(C)C)N2C 14583930 WUGMGNWGTQDXDH-DETITRACSA-N 479.665 5.423 30 1 JKEF biogenic N#Cc1ccc(COC[C@@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2C/C=C/CCCC(=O)O)cc1 26012806 JLXPONKBTPMMNI-VIUMMNFOSA-N 463.549 5.388 30 1 JKEF COc1ccc([C@](C#N)(CCCNC2CCN(CCc3ccccc3)CC2)C(C)C)cc1OC 28462309 KNNLCSIKFQPSEX-LJAQVGFWSA-N 463.666 5.198 30 1 JKEF COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCc1cccnc1 28952915 NDZOHKAXFDFNIC-WIOPSUGQSA-N 450.542 5.490 30 1 JKEF CC1=C2NC[C@H]3[C@H]4CC[C@H](C(=O)NC56CC7CC(CC(C7)C5)C6)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 36188894 UYRALUALZCKFQB-MKWGJRQYSA-N 464.694 5.377 30 1 JKEF CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@@H]([C@H](C)c2ccccc2)N1 42919920 IYMZWMQYPGJDGK-IDEPRMMXSA-N 486.810 7.975 30 1 JKEF CCOC(=O)[C@@]1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1 49088219 VHDBCHPCPSSSIK-KPEJQHHDSA-N 485.624 5.308 30 1 JKEF Cc1ccc(S/C(=C/c2c(O)cc(O)cc2O)C(=O)c2ccc(Br)cc2)cc1 64527668 GMWRYHKPGBGWRD-CIAFOILYSA-N 457.345 5.890 30 1 JKEF CCN(CC)c1ccc2nc3c4ccccc4/c(=N\c4ccc([N+](=O)[O-])cc4C#N)cc-3oc2c1 72126875 FLVRWVWWONHPER-OLFWJLLRSA-N 463.497 5.944 30 1 JKEF CCCCCCCCCCCCCOC[C@@H]1CCC[C@H]1O[P@@](=O)(O)OCC[N+](C)(C)C 73197905 YVTIUELYQTXEGX-BJKOFHAPSA-O 464.648 6.323 30 1 JKEF CCCCCCCCCCCCCCCC/C=C/CC/C(Br)=C/CCCC(=O)O 85856245 IIPLCJVYXLOVIW-XHFMNYCASA-N 471.564 9.728 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C=O)CC[C@]23C)C1(C)C 95914006 UPACPHKOSSOYIY-QAYDQOJNSA-N 482.749 7.919 30 1 JKEF biogenic,in-vitro CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)C(C)C)[C@]21C 135625466 MNAFYCYGUFCKLA-JJMOTNHVSA-N 456.667 6.318 30 1 JKEF N#Cc1c(N)nc(SCc2csc(C3CCCCC3)n2)nc1-c1ccc2c(c1)OCO2 169312323 DYEWNRPHBXNQBM-UHFFFAOYSA-N 451.577 5.123 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1 169325041 LGROWPARVHYVGF-MGBGTMOVSA-N 486.744 8.692 30 1 JKEF CC(C)[C@H](C#CC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)O/C=C/C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 169335800 GLDKDHGCXFKPPE-AXBNVGIUSA-N 488.709 6.553 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(OC)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 238753633 SQYCEWLSBTZIBV-GMBHYMDWSA-N 462.715 5.347 30 1 JKEF C[C@@]12CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@H]1C[C@](C)(C(=O)O)CC2 238779746 ZDZSFWLPCFRASW-WPANOKLWSA-N 480.601 5.788 30 1 JKEF CCOC(=O)c1csc(/N=C/c2cc(/C=C/C(=O)c3ccc(OC)cc3)cc(C(C)C)c2O)n1 473086910 IOSVYGAVWRLZHF-OIYVWTTASA-N 478.570 5.804 30 1 JKEF CCOC(=O)[C@H]([C@H]1CCCc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21)[N+](=O)[O-] 587362278 GJFUEHGAOONOIY-UUOWRZLLSA-N 460.486 5.285 30 1 JKEF CCCCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587478239 FJVIRLTYONISTF-WVXBCFDCSA-N 498.660 6.477 30 1 JKEF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCc1ccccc1C#N 587573827 UHQLOUIYLGJTIY-LITSAYRRSA-N 479.488 5.554 30 1 JKEF COc1ccc([C@]2(c3ccc(CC#N)s3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587615692 XMNWOLZDIVMXHT-SHQCIBLASA-N 469.518 5.434 30 1 JKEF CCCCCCCCCCCC[C@@]1(c2ccccc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962560601 CWXLCJXUAZPMBD-OOWIMERYSA-N 465.722 8.135 30 1 JKEF N#CC[C@@]1(c2cc(Cl)cc(Br)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962960349 TVHJCXHTKSXFKA-NRFANRHFSA-N 499.758 5.930 30 1 JKEF COCCSC1=C(C)[C@]2(c3ccccc3C1=O)c1ccsc1CCN2Cc1cccnc1 962993559 JQHJYKSXRLYOMJ-SANMLTNESA-N 462.640 5.295 30 1 JKEF C=C1[C@H]2CCC3=C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1OC(C)=O 2356748586 JLSWPWUBFIKCCQ-GBKKQITOSA-N 468.766 8.906 30 1 JKEF CN1OC[C@@H]2CN3C(=Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)Sc4ccccc4[C@@H]3C[C@@H]21 263590413 AJWLYHYYXJDBLV-IGNZVWTISA-N 487.469 6.126 30 3 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13489568 ZBRVJLSHNVWEKS-PMERELPUSA-N 454.533 6.290 30 1 JKEF in-vivo CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC(=O)C4=C(C(=O)O[C@H]4C)[C@@]3(C)[C@@H](OC(C)=O)C[C@H]21 28644711 UUERKJWJROBKTJ-RVNVNJLHSA-N 470.650 5.798 30 1 JKEF COC1=C(c2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2OC)Oc2ccccc2O1 29320763 HHMYJDOHITYCTN-JLHYYAGUSA-N 490.508 5.361 30 1 JKEF C/C(CCN1CCCCc2nc(C)c(C)cc21)=N/O[C@@H](C)CN1CCCc2nc(C)c(C)cc21 34149103 CWWWDOXXCMHMKO-RLQBDCDHSA-N 463.670 5.477 30 1 JKEF COc1cc(/C=C2\Cc3ccccc3/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC 34579584 BWFLPQKQSPHBBF-WCEDTRLTSA-N 457.482 5.370 30 1 JKEF Cc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@@](O)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1 40901430 DLKRWIGCXANSMO-HHHXNRCGSA-N 464.481 5.206 30 1 JKEF CC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1CO 49034487 XJRHWGMMLUJUMV-DDEZQWHHSA-N 493.419 5.316 30 1 JKEF Cc1cc(C)cc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccccc2Cl)c1 64527762 SXZMEJSWFBXHGU-OEAKJJBVSA-N 471.847 7.877 30 1 JKEF COc1ccc(/C=C/C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1 73200286 HVKVQYQHKOELRK-NMTUHPLNSA-N 456.538 6.187 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC 85661573 HJGKFCLPVNNLRE-UHFFFAOYSA-N 478.846 11.087 30 1 JKEF endogenous,in-man C=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccc(OC)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O 96927615 HIZGWZFUPOEQCJ-AICJHWHGSA-N 450.575 5.537 30 1 JKEF CC(C)CC(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103215517 LGTMEDBDDJQXSW-UHFFFAOYSA-N 463.681 6.008 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 103993512 OWNRPMSBWYNMJT-PAYQVUOSSA-N 463.958 5.078 30 1 JKEF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3ccccc3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C 105181050 CHDSTBUHSMGLHD-KGEBQXBDSA-N 465.601 5.428 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)CC[C@@]23C)C[C@]12CCC(=O)O2 144577351 KFAHYIRVBGQSEP-MTKZHVANSA-N 468.678 6.785 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]2O[C@@H]1[C@H]1C(=O)c3ccccc3C(=O)[C@H]21 195411078 CCWSHCYGUGOZRF-VTZXSHBMSA-N 456.582 5.539 30 1 JKEF CNC(=O)c1c(N(C)C=O)ncn1C/C=C(/C)CC/C=C(/C)CCC/C(C)=C/C(=O)CC(C)C 211337718 BRGBNADJYSOXIE-VVVVEMIMSA-N 470.658 5.240 30 1 JKEF CCC/C=C/CCCCCC/C=C/CCCCCCCCCCCCCCCCCCCC 215510322 LFEYRTZGCKOXLQ-AYTYGWRUSA-N 460.875 12.671 30 1 JKEF CC#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 253639594 IBNIUYALFUTTNB-VBVGDMEISA-N 453.630 5.594 30 1 JKEF C[C@H](C[C@H](O)[C@@H]1OC1(C)C)C1=C2CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)C(=O)CC[C@@]43C)[C@@]2(C)CC1=O 255231086 LZUGYEMNRIVESU-ULYUGHFFSA-N 470.694 6.048 30 1 JKEF COc1ccc([C@@H](C(=O)NO)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1OC 299859863 ILDXOBXTRWCACC-RUZDIDTESA-N 452.510 5.643 30 1 JKEF Cc1cc(O[C@H](C)C(=O)ON=C2CCCCCCCCCCC(=O)OCCC2)ccc1Cl 472780743 OCNNBCMKRHJNDZ-HXUWFJFHSA-N 466.018 6.553 30 1 JKEF N#Cc1cc2nc(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)[nH]c2cc1C#N 586949216 QVHWFIHFSMPZMV-UHFFFAOYSA-N 491.532 5.566 30 1 JKEF N#CCc1ccc2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587334186 HQHAMCOZRLQUSN-BHBYDHKZSA-N 475.475 5.444 30 1 JKEF CSc1sc(C#N)c2c1[C@@]1(CC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587850915 GLNCTLFOGPXUCN-MQJDWESPSA-N 465.457 5.993 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2CCCCCCC2)o1 587890319 AJUFNADEJOLEMC-UHFFFAOYSA-N 461.389 5.140 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1C(=O)Nc1ccc2[nH]ccc2c1 587894337 ZGDXKNDLYPSCSE-UHFFFAOYSA-N 494.353 5.577 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Br)cc(C)c2[nH]1 587963202 QSDBAIWZNJPQDS-XFOUGRIZSA-N 485.510 7.570 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@@H](O)C[C@@]43C)[C@@H]12 618005610 FIADIPXEFYWJQV-YQYAWWCHSA-N 470.694 6.269 30 1 JKEF COc1ccc(C=Nc2ccc([C@]3(C)c4ccsc4CCN3Cc3cccnc3)cc2)cc1 962997624 QYNBURUHZSAHCO-MUUNZHRXSA-N 453.611 6.224 30 1 JKEF O=C[C@@]1(c2ccc(Br)cc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832586 QPYPSJGHNLMPRL-VWLOTQADSA-N 461.359 5.098 30 1 JKEF CCCOc1ccn2c(C(C)=O)cc(-c3nc4cnccn4c3NCc3ccc(C#N)cc3)c2c1 1857540389 RHCOMEGFEBYSNP-UHFFFAOYSA-N 464.529 5.124 30 1 JKEF CCCCCCCCCCCCCCCCn1cc(CSc2ccccc2C(=O)O)nn1 1857550735 RUAMSSHIVAIMLH-UHFFFAOYSA-N 459.700 7.750 30 1 JKEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCCCC)c(NC(=O)OCCCC)c1 1857563756 KHMVHQYALSEBAG-UHFFFAOYSA-N 469.557 6.163 30 1 JKEF C=C(CC/C=C(\C)CC/C=C(\C)C(=O)O)[C@@H](O)CC/C(C)=C/Cc1cc(C(=O)O)ccc1O 1857588657 LMZMZNYDMJLIQJ-VNAOVECYSA-N 456.579 5.814 30 1 JKEF CCCCCCCC[C@H](C=Cc1cccc(CC=O)c1)CC[C@H](C=CC(=O)O)Nc1ccc[nH]1 2356704091 HFTSENFMDZTTQE-SHQCIBLASA-N 464.650 7.038 30 1 JKEF C=C1CC[C@](C)([C@H](C)CC(=O)C=C(C)C(=O)O)[C@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 2356761480 KMFDOUDPOIIQOD-YPJPOGEJSA-N 466.662 6.851 30 1 JKEF C/C(=C\C[C@]12O[C@@]1(C)[C@@H](O)c1ccccc1[C@H]2O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 4096932 CBCKYHVYINCXKR-DLTVPUFASA-N 470.738 8.070 30 1 JKEF in-vivo Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1 13554099 MNUNZZHRDOMTJY-JGCGQSQUSA-N 480.571 6.804 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@H]4O[C@]45[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@]53C)[C@@H]2C1 13834923 OLTNLTKMLUQZFO-QMFKRSEMSA-N 468.678 6.429 30 1 JKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCN(C)S(=O)(=O)c2cccs2)c1 28765348 JWBPWANMBGXAOK-VQHVLOKHSA-N 488.719 5.265 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)CO[P@](=O)(O)OCCN 32839010 KIHAGWUUUHJRMS-QFIPXVFZSA-N 481.611 5.244 30 1 JKEF biogenic,in-vitro C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@@]32C)[C@H]1C 37865445 XHGINMPRHPSKTP-QUOCNRDSSA-N 454.651 5.517 30 1 JKEF C=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1cccc(/C=C3\SC(=O)NC3=O)c1)O2 38211459 RTCKBRCGLXAHPA-AARISIMOSA-N 479.598 5.663 30 1 JKEF CCCCCCCCCCCCCCCCSC[C@@H](COCCCC[N+](C)(C)C)OCC 42784622 WNJTVSDGZXIOBX-MUUNZHRXSA-N 474.860 8.109 30 1 JKEF CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C#N)n2Cc1ccc(Cl)cc1 45187712 MIDKYSMGPXDIIZ-UHFFFAOYSA-N 453.095 8.449 30 1 JKEF Cc1cc(Cl)ccc1OCC(=O)O/N=C1/CCCCCCCCCCC(=O)OCCC1 59052567 ZIYBTEMPVFGHEJ-QLYXXIJNSA-N 451.991 6.164 30 1 JKEF CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1 103212312 UVJIBSLCGLHMQA-WCPJFSTDSA-N 497.374 6.629 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 104077296 BJRBYFFOGODKQN-PPKWZFRFSA-N 479.960 6.224 30 1 JKEF C[C@H]1C(=NOCc2ccccc2)[C@H](C)[C@@H](c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)cc1 169298557 KKOQDOZEGJQUTB-JZWJADFXSA-N 454.397 7.651 30 1 JKEF COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2cccc(Cl)c2)NC2CC2)cc1 169309612 AAYITFLTNWPECQ-FBMGVBCBSA-N 475.976 6.560 30 1 JKEF CCCCCCCCCCCCCCCCS(=O)(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1 169338718 AGVJYHYVBAVINZ-UHFFFAOYSA-N 469.648 6.043 30 1 JKEF CCCCCCCCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1ccccc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c1ccc(Cl)c(SC2=C(O)C[C@H](c3c(Cl)cccc3Cl)CC2=O)c1 473121246 GLICEFKSRXBJDE-NSHDSACASA-N 457.762 6.282 30 1 JKEF FC(F)(F)Oc1cccc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c12 587110729 AQKCOHRAPPLLTE-UHFFFAOYSA-N 490.325 7.833 30 1 JKEF N#CC[C@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324269 PZXVSUSOXXJLLL-JTHBVZDNSA-N 452.279 5.462 30 1 JKEF N#CCc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587377081 QKRJBOMCEXVPEQ-VPUSJEBWSA-N 455.510 5.962 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccc(C#N)cc23)N1 587760629 ZLWHLDPQQZOPHX-MCMMXHMISA-N 484.369 5.821 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)ccc(Br)c1Cl 587878020 XRSSGFXIZKRUPX-UHFFFAOYSA-N 465.989 5.773 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc(-c3ccccc3O)n[nH]2)cc1 587883751 WCNAXDCDANNGAU-UHFFFAOYSA-N 476.363 5.467 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587963484 XVPMEHGKLCQBTE-PJBRDJOXSA-N 472.029 7.061 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1ccc(C)cc1)=C1C(=O)O[C@@H](CO)C1=O 1857624331 CYVQANHKEPNOJM-SANMLTNESA-N 471.682 6.307 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1857756108 NWDWRWPXVAMIFZ-ZDQMOETHSA-N 457.699 7.616 30 1 JKEF CCCCCCCCCCC(=O)Oc1ccc2c(c1)O[C@H](c1ccc(O)cc1)C(OC[C@@H](O)CN)=C2 2356486215 JWTNSBRVORZUSG-PWUYWRBVSA-N 497.632 5.639 30 1 JKEF C=C(C)[C@H]1CC[C@]2(CO)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356638154 TWKNDDJHVQUEJF-BNKLLOLDSA-N 458.727 5.968 30 1 JKEF COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@]21C 2356639521 UBKFWEIEGPODNP-KDSRLUMGSA-N 462.586 5.817 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@]4(O)[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC(=O)[C@]34C)[C@H]12 2356660918 VMJFDUVUDYSBOF-QPFYMZODSA-N 456.711 6.319 30 1 JKEF C=C(CC[C@H](CO)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@]4(C)C3=CC[C@@]12C)C(C)(C)C 2356692014 FUWVKTREBBMRJN-XCGUWCOXSA-N 484.809 8.598 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(C)C)CC[C@@]43C)[C@H]12 2356742721 WIPYWDLXFRPWFA-JMAWUORCSA-N 472.710 7.429 30 1 JKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO)C(C)C 2356800323 PXYZESXGKNOLAV-GLGWZKIMSA-N 460.699 5.313 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1CC[C@@H](COCCCCCC[n+]2ccsc2)O1 14236263 LACZEPCUUVSVFB-WDYNHAJCSA-N 480.823 8.642 30 1 JKEF O=C1CCCC2=C1[C@@H](O)C[C@H](CCCCCCCCCCCCc1ccc3c(c1)OCO3)O2 15274290 YHJGSFFBACPLMU-UPVQGACJSA-N 456.623 6.406 30 1 JKEF biogenic CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 26578247 CLOYGVXPERAZRG-MMZFVREHSA-N 477.560 6.090 30 1 JKEF Cc1cc(SC2=C(O)O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 27198566 XGPBCSMJXRCFSG-MUUNZHRXSA-N 484.658 6.327 30 1 JKEF CCC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(CC)(CC)C(=O)O)c(Cl)c1Cl)C2 27988032 OMIWJPWAZONEQN-HSZRJFAPSA-N 483.388 5.648 30 1 JKEF CCCCCCCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 36757770 GTLQCBCRWKXGPA-AREMUKBSSA-N 467.606 6.018 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 38910868 ASOUKQDZWGOCBR-TYAUOZCYSA-N 470.694 7.494 30 1 JKEF biogenic O=C1N/C(=N/c2nc(C34CC5CC(CC(C5)C3)C4)cs2)S/C1=C\c1ccc(Cl)cc1 45338326 ZGBWNDCARVXGRN-LSCVHKIXSA-N 456.036 6.156 30 1 JKEF CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC[C@@H]1OC[C@H](N)[C@@H]1O 66259165 ALQUBUWDXLROPS-NKLHEEPMSA-N 463.791 8.398 30 1 JKEF CCN(CC)CCNc1cc(-c2cccc(C(F)(F)F)c2)c(C#N)c2nc3ccccc3n12 72107710 KLQDVAHUHZGCPA-UHFFFAOYSA-N 451.496 5.799 30 1 JKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(-c6ccccc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 118919869 PQSRCSFAIJWDCG-OLFRNXMBSA-N 494.719 7.684 30 1 JKEF C/N=C1\CC(C)(C)C(=O)OC2=C1[C@@H](c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O 200060886 BYRKIAPEYJZBGQ-ZFPFFWPSSA-N 486.593 5.810 30 1 JKEF Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]3(C)CC[C@@]4(C)[C@H](C)C(=O)[C@H](C)C[C@H]4[C@]3(C)CC[C@]12C 238740947 FCVJAQXVBOZUAM-YJAKAGOLSA-N 450.619 6.254 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C(=O)O)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255202524 CLOUCVRNYSHRCF-YQHRHCTCSA-N 456.711 7.090 30 1 JKEF Cc1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1-c1ccccc1F 587332811 KBGRLXXHTDXZLS-LMSSTIIKSA-N 484.502 6.246 30 1 JKEF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587482455 OCKSEKFGMKKTOU-NOWPWLDESA-N 490.684 7.217 30 1 JKEF C=CCOc1c(Br)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587497026 BMNSEYSRUQAINQ-NRFANRHFSA-N 457.364 5.998 30 1 JKEF C[C@]1(c2ccc(Oc3cccc(Cl)c3C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546497 RFVCJDXFNJPCSO-LBNVMWSVSA-N 483.907 6.587 30 1 JKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)cc1OCc1ccccc1 587877566 BDCXKWIPHKXWKF-UHFFFAOYSA-N 453.369 5.173 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1noc(-c2ccccc2)n1 587879569 UZSILURVMUNBAV-UHFFFAOYSA-N 462.336 5.421 30 1 JKEF CCOC(CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)OCC 587896758 NKBQHGZEPUCWHN-UHFFFAOYSA-N 466.430 5.195 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CCN2CCN(c3cccc(Cl)c3)CC2)cc1 587905118 LQMFKKRECPPIIQ-UHFFFAOYSA-N 493.434 5.797 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Cl)cc12 587919395 NGORDMQMOGNABA-UHFFFAOYSA-N 471.365 5.297 30 1 JKEF C/C(=C/CC[C@H](C)[C@@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O 685935282 HQRDPIWOOJDSNU-DAFAPPNWSA-N 469.710 7.869 30 1 JKEF biogenic,in-vitro O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCCc3nc(C#Cc4ccccc4)ccc32)N1 963173849 FDZPIQVGGFSJLY-GJZUVCINSA-N 496.916 5.332 30 1 JKEF Cc1c(C)c(C)c([C@]2(CCCC(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(C)c1C 963190372 NFDGKRGMRBBUFL-PPTMTGTBSA-N 480.652 6.850 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCCCN1CCCCC1 1772590468 JXAMDDJTHWVNQP-YRNVUSSQSA-N 462.417 6.543 30 1 JKEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC=CC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 2356322951 DRYSPLCGYOPFPU-SJYYXEPGSA-N 456.711 6.651 30 1 JKEF C=C1C(=O)O[C@H]2C[C@@]3(C)CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC(=O)[C@@H]4C(C)(C)C(=O)CC[C@@]45C)[C@@H]3[C@@H]12 2356347096 BZYBPXXQSABSLD-WOQMJOEYSA-N 466.662 5.927 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C(=O)O)[C@@H](CC[C@H]4[C@@]5(C)[C@H](C=O)CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356404702 VDSRNVXJCUZTBQ-IWQMLVHXSA-N 484.677 6.218 30 1 JKEF C=C(C(=O)O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356426828 JIKATBILIOXIMO-WEFWAVMFSA-N 456.711 7.090 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(c4ccoc4)=C(O)C(=O)[C@@H]3[C@]12C 2356432918 PZGKVFBYHBRVQU-XMMQOJJTSA-N 466.574 5.293 30 1 JKEF C=C(C)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c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c2c(OCCC)ccc3c2OCCC3=O)CCCC1 36349919 DEUNVOQYWWKDMX-UHFFFAOYSA-N 457.655 7.470 30 1 JKEF CCCCCCCCCCCCCCCCOC[C@@H](COCCCC[n+]1ccccc1)OCC 42784632 AOSUQYQPEFGRPR-PMERELPUSA-N 478.782 7.674 30 1 JKEF CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1 43328002 CLKPHAQAUVERIL-FTJBHMTQSA-N 457.703 5.365 30 1 JKEF CCCCCCCCCC[C@H](CCCCCNc1ccc(C(=O)OCC)cc1)SC(C)=O 43663838 QRQQCSLQSCNPPV-AREMUKBSSA-N 463.728 8.015 30 1 JKEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1[N+](=O)[O-] 45366881 SJYADFMBLHITPY-UDWIEESQSA-N 463.486 5.361 30 1 JKEF CCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 49767475 WYDSHIVHCUHMRR-UHFFFAOYSA-N 485.839 7.738 30 1 JKEF C[C@H]1C(=NOCc2ccccc2)[C@@H](C)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)cc1 58598662 KKOQDOZEGJQUTB-YPYXRPNSSA-N 454.397 7.651 30 1 JKEF O=CCCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1 72124882 FCOMRKGVKNDFAE-UHFFFAOYSA-N 450.531 6.234 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCCC 86000355 MIXYSAWRFFFBTD-XZWHSSHBSA-N 454.824 9.891 30 1 JKEF endogenous,in-man CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)Nc3cnc4[nH]ccc4c3)c2F)c1 95573632 OCTINXYNYAOQOC-UHFFFAOYSA-N 459.456 5.147 30 1 JKEF CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H]6O[C@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 95575455 RTCZGFLXJVVXGM-UTEWCGTRSA-N 496.732 6.908 30 1 JKEF CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC(C#N)CC3)n2)(c2ccc(F)cc2)CC1 95589503 SPLKTVKAAPXPPZ-UHFFFAOYSA-N 490.545 5.160 30 1 JKEF C=C(COC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1Cc2cc(C(C)=O)ccc2O1 95591043 XHZDCOHEWFWFQX-FNFBAFLYSA-N 482.705 8.330 30 1 JKEF C=C(C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 95595985 CZGYKNXFDCANHD-YKJFMZFHSA-N 476.742 5.471 30 1 JKEF CC[C@@H](C)[C@H](N)C(=O)N[C@@H](c1cccc(C#N)c1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167933 TXNZJBPJRRDGRQ-YZXAJQSBSA-N 477.501 5.398 30 1 JKEF COc1ccc(OC)c([C@H]2C3=C(N=C4Sc5ccccc5N42)C(=O)c2ccccc2C3=O)c1 103238749 IEZLLKVODLDOSC-QHCPKHFHSA-N 454.507 5.060 30 1 JKEF C=C(CO)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937269 FAQBQOGZHZJYRV-CEFXSYQMSA-N 458.727 6.112 30 1 JKEF endogenous,in-man CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(C)=O 201436126 WWQYYFVPMJEECJ-NXVVXOECSA-N 490.901 12.464 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](OCCCC#N)[C@@H]1O 230838236 KQWXEWOYVIUCOD-IBOBMRDDSA-N 499.736 6.004 30 1 JKEF in-vitro CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]34C[C@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5CC[C@@]23O4)C1(C)C 238763971 ASUNVHRUJYSWCX-DHFSLPDXSA-N 470.738 7.357 30 1 JKEF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C 255272878 VFSQXYZMHUBVJU-RMGLOWJJSA-N 494.628 5.781 30 1 JKEF C[C@]12CC[C@@H]3[C@H]4CC/C(=N\Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O 299849270 CBVHQTSAURKXCY-FAWZWVSRSA-N 457.527 5.251 30 1 JKEF O=[N+]([O-])c1cccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586979267 VFAICGGAJHDEAN-UHFFFAOYSA-N 470.714 6.000 30 1 JKEF FC(F)(F)c1cc(Oc2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cc(C(F)(F)F)c1 587109995 LHUYWKRSHZALKV-UHFFFAOYSA-N 490.325 8.079 30 1 JKEF C[C@@]1(c2cc(C(F)(F)F)ccc2C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334783 YUOLLSJHRXHPKE-IRLDBZIGSA-N 484.367 6.843 30 1 JKEF N#CCc1ccc([C@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587378756 WKIZYMBTHZTCNO-BDYUSTAISA-N 489.955 6.615 30 1 JKEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCCCC(F)(F)F 587892247 CLMQJMNCGMJCFT-UHFFFAOYSA-N 472.290 5.238 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc(-c2ccc(Cl)cc2Cl)n1 587902983 TYNBSBWTFPFWLB-UHFFFAOYSA-N 455.728 6.772 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cccc(C(C)(C)C)c2[nH]1 587958266 DIUDIVWWWJTNDW-SEYXRHQNSA-N 466.798 10.611 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@@]32C)[C@@]1(C)CCC(=O)O 685935317 ZKBGKWZSOPPDSD-WPVBISQUSA-N 474.726 7.001 30 1 JKEF biogenic,in-vitro O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cccc(Cl)c2Cl)(C(F)(F)F)N1 962722387 WPHSQPHWLGCSPF-CZUORRHYSA-N 476.175 5.556 30 1 JKEF C=C(C)[C@@H]1CCC(C)=C[C@H]1[C@@H]1C(=O)C=C(CCCCC)[C@@]2(C1=O)c1c(F)cccc1C[C@@H]1CCCN12 963094682 CMVASQWZJINTDG-GOCRQWQISA-N 489.675 6.865 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(-c2cccc(Br)c2)cc1 963197890 UKWXGOXOADJTGJ-FQLXRVMXSA-N 479.421 7.328 30 1 JKEF Cc1ccc(CC[C@@]2(c3cccc(C#N)c3)c3cccc(Br)c3CCN2C)c(C)c1 963278914 DABWEHJMHJXXOB-HHHXNRCGSA-N 459.431 6.302 30 1 JKEF N#Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(Oc3ccccc3)cc2)cc1 1772588171 UURFBBIGVVUBPS-UHFFFAOYSA-N 474.969 6.399 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 1772597032 ZKKYLKFYKWOADW-XLWNCKIFSA-N 484.677 5.592 30 1 JKEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(NC2CCC2)CC1(F)F 1772645919 YEIJVBSBHCKNMR-MLKLUARBSA-N 477.555 5.367 30 1 JKEF O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NC(=O)c2cc3cc4ccccc4nc3s2)cc1 1857535842 FHDJKFISGCZCIX-VGOFMYFVSA-N 468.965 7.251 30 1 JKEF CCCCCCCCCCCC(=O)OC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)C(=O)CC[C@H]34)[C@@]2(C)CCC1=O 1857580641 KICANOUEHCYNEX-ZJTXQDFCSA-N 484.721 7.879 30 1 JKEF COc1ccc2cc([C@@H](C)c3nnc(S)n3/N=C/c3cccc(Br)c3)ccc2c1 1857770748 SBKOJJJDLUQJCV-FIKYGGOLSA-N 467.392 5.525 30 1 JKEF C=C[C@]1(C)C[C@@H]2OC(=O)C(CC[C@@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@H](C)C5=C[C@H]34)=C2C[C@H]1C(=C)C 2356517010 SVAWZKXVVXHIKP-RQJYBJFWSA-N 464.646 6.481 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356631508 FPJAYYQMRGEJMF-NDMHYRCISA-N 456.711 6.176 30 1 JKEF CC(C)C(=O)C=C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C 2356747470 XWEGRIJJMPDPCT-CDGRYXTMSA-N 472.710 5.456 30 1 JKEF C=C1[C@H]2CCC3=C([C@@H](O)C[C@@]4(C)[C@@H]([C@H](C)CC[C@H](CC)C(C)C)C[C@@H](O)[C@@]34O)[C@@]2(C)CC[C@H]1O 2356792090 JHWFNPQAVWUMPC-UUKKRSEHSA-N 474.726 5.392 30 1 JKEF CN=C1c2c(ncn2CC=C(C)CC[C@@]2(C)[C@@H]3CCCC(C)(C)[C@@]3(O)CC[C@H]2C)N(C)CN1C 2356800783 QGMJALTVDNWTPS-JGZRHYTASA-N 469.718 5.319 30 1 JKEF C[C@@H]1C(=O)C(O)=C[C@@H]2[C@]3(C)CC[C@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C=O 2356874244 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1 JKEF N#C[C@H](c1ccc2ccccc2n1)[C@]1(c2cc3ccccc3o2)c2ccsc2CCN1C(N)=O 962712053 NJKHSPBDEMNBPI-HRFSGMKKSA-N 464.550 5.530 30 1 JKEF C[C@]1(c2ccc(OCC#N)cc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963030343 YWVAMTZUOAKZLF-YWEHKCAJSA-N 499.954 5.139 30 1 JKEF Cc1c(C)c(C)c([C@]2(CCCC(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)c1C 963190371 NFDGKRGMRBBUFL-NYDCQLBNSA-N 480.652 6.850 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1c2cc(OC)ccc2CCN1Cc1ccc(F)cc1 963304778 VNOBQJYLCRLPKB-WJOKGBTCSA-N 467.713 9.025 30 1 JKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 1857745010 NSPKUWYYMSXUEV-NAKRPHOHSA-N 467.565 5.655 30 1 JKEF CC(C)=CC[C@@H](C(=O)O)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35C[C@@H](O)[C@]12C 2356431475 RUHMWMBMDBTBMG-LMLBIBHMSA-N 454.651 5.799 30 1 JKEF CC1=C[C@H](C[C@H](C)[C@@H]2CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC4=O)OC1=O 2356604576 ACGCEODAXBTLQJ-IPWDIMRESA-N 468.678 6.174 30 1 JKEF 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CC[C@H](CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO)C(C)C 2356857733 SMCDSJHCNPBLKI-PDPCOXIJSA-N 462.715 5.537 30 1 JKEF Cc1ncc([C@@H](OCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c2ccc(C#N)cc2)n1C 13559213 KLNLNTKIKMROQI-NDEPHWFRSA-N 462.509 5.174 30 1 JKEF COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1 26268001 QDDPQJCCXUPHKY-AREMUKBSSA-N 452.620 5.180 30 1 JKEF N#Cc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1 27986460 JJZWBJQNKAJKFQ-UHFFFAOYSA-N 482.605 6.241 30 1 JKEF CC(C)(C)c1ccc(N/N=C/C(=O)NCCCCCCCNc2ccnc3cc(Cl)ccc23)cc1 28382590 HDOPBLSOWRGVRA-FMFFXOCNSA-N 494.083 6.762 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCO)[C@H]1CO 29058206 SXZHVLCRESAIHO-MJMDOHFTSA-N 488.753 5.951 30 1 JKEF CCCCCCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1 34800688 ZBDBVDWBJJEVCU-UHFFFAOYSA-N 486.580 6.047 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](C(=O)C[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 38151429 PIOVAGORKCSPRM-OJGRNALUSA-N 468.678 6.477 30 1 JKEF CCCCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CCCCN 43307698 DASQQWHJTJLXJK-DQEYMECFSA-N 466.755 5.031 30 1 JKEF Cc1ccc(C)c(/C=C/C(O)=N/C2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)c1 45303150 CMLBYLLNXLSKBL-SDNWHVSQSA-N 469.673 7.193 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@@H](Cc1cc[nH]c1)C1CCCCC1 62224317 HAXDBZSPUNQHFS-HOTUONDNSA-N 456.030 7.592 30 1 JKEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc(C#N)cc2)C1 82158557 UHPUIEQHNMWOHZ-UXHICEINSA-N 488.035 5.974 30 1 JKEF CC(C)Oc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1C#N 84668713 JGMPTBFXZHQSRW-UHFFFAOYSA-N 485.653 5.690 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)C3CCC(CN[C@@H](CNC)c4ccccc4)CC3)s2)s1 85592357 CXTOWLNDZOMVKY-JVPYDEADSA-N 476.711 6.387 30 1 JKEF biogenic,in-vitro C=CCN1[C@H]2CC[C@H]1[C@H]1CC[C@H]2N1[C@@H](c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1 103149573 SURSFFHBFRJHMZ-NODASKEBSA-N 485.672 5.276 30 1 JKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)cc1 104076560 YDBACIWIRNPIEA-MBMAMWCOSA-N 451.950 6.201 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](C=O)[C@@]34C)[C@H]12 118937479 SLWJVQQNDGLXTK-CXURXHIDSA-N 470.694 6.124 30 1 JKEF endogenous,in-man C=C1[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=C[C@H]12 135821013 TVNHXADCBUCSOP-HADDJKTBSA-N 452.679 7.096 30 1 JKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)CCC(F)(F)F 195479726 VFSLDTKAAXPVTD-URYYLNOGSA-N 450.617 6.183 30 1 JKEF C=C[C@@](C)(CC/C=C(\C)CC/C=C(/C)[C@H](O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 238765308 OXEKXGDCBFXSKR-SLQJOTEJSA-N 486.649 5.572 30 1 JKEF Cc1cc(C)c(C#Cc2sc(N)c(C(=O)c3ccc(Cl)cc3)c2CC(C)(C)C)cc1C 299826562 MUGYNWNMJKEPRT-UHFFFAOYSA-N 450.047 7.128 30 1 JKEF O=C(COc1ccc(/C=C/C(=O)c2ccccc2)cc1)NCCCNc1ccnc2cc(Cl)ccc12 299856608 CWFQZQZFGDFHBP-NTEUORMPSA-N 499.998 5.782 30 1 JKEF O=C(c1ccc(Cl)cc1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625464 CWPKVQPKYGPYGI-UHFFFAOYSA-N 459.695 7.109 30 1 JKEF CCC[C@@H](CC1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781264 HLBLJSLVZREHHM-IBGZPJMESA-N 483.534 6.815 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)(F)F)ccc1Br 587891455 FNPIMNFQJHGAHL-UHFFFAOYSA-N 481.095 5.365 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)c(Br)cnc2[nH]1 587963572 ZQAHRZDWLQFRIW-YNSWCGQZSA-N 486.498 6.965 30 1 JKEF CN(C)c1ccc([C@@]2(Cc3ccccc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963202052 HMIBDZYGYGWPRR-ACHIHNKUSA-N 457.621 6.362 30 1 JKEF O=C1C=C[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2c1ccc1c2ccc2ccccc21 963237004 UAZPEUGODWIIRQ-PDDLMNHVSA-N 456.501 5.136 30 1 JKEF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccccc1)c1ccc([C@@H](C#N)c2ccc(F)cc2)cc1 963269092 FRFRCKRRISGDFB-VIZCGCQYSA-N 482.986 6.581 30 1 JKEF CCCn1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)nccc23)c2c(N)ncnc21 1857586660 VYXLMGUCJFZJRR-UHFFFAOYSA-N 487.489 5.529 30 1 JKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@]1(c2ccc(Br)cc2)O[C@@H]1C3=O 1857598475 KKXAPVOTQZUHMW-RPBOFIJWSA-N 460.327 5.811 30 1 JKEF C[C@@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC[C@H](N4CCCCC4)[C@H](C)C3)nc21 1857608338 XJOGPQMFXGLNLG-JLHGSKIFSA-N 498.462 5.315 30 1 JKEF CCCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(N4CC(O)C4)n3)s2)cc1 1857634621 JLKANRUPHCOONJ-UHFFFAOYSA-N 452.624 5.496 30 1 JKEF COC(=O)[C@]12CCC(C)(C)C(=O)C1=C1CC[C@H]3[C@](C)(CC[C@H]4CC[C@@H](OC(C)=O)C[C@]43C)[C@@]1(C)CC2 2356411193 YKWPMFVDLGLAAE-FOBSCPHVSA-N 498.704 6.580 30 1 JKEF CCCCCCC=CCCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H]([C@H](C(=O)O)[C@H](C)O)[C@@H]1CCN 2356706658 PEMVUDLEHYEGAT-MIZYVRTQSA-N 471.726 6.615 30 1 JKEF C=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)O 2356728929 XXRAHMQIWCNBKA-XYQMMQLWSA-N 474.638 5.096 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](Cc4cc[nH]c4)[C@H](O)CNC)C3)C[C@H](CCO)[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356771500 ZEOQPRXIPQZKCD-AANQSEPJSA-N 494.764 5.743 30 1 JKEF Cn1cc([C@@H](C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c2ccccc21 13729176 ZFBCVOWOGLHJCS-GDLZYMKVSA-N 462.597 5.109 30 1 JKEF CC(C)(C)C(=O)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1 28903010 HBQAIROLYJEHCY-UHFFFAOYSA-N 493.438 6.289 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]56CC[C@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12 31490794 KYHMRXXFJAZYRF-MSBRYPFUSA-N 470.694 6.428 30 1 JKEF CC(=O)Nc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1 34799988 KHQLMFFPQINCMZ-UHFFFAOYSA-N 486.934 5.950 30 1 JKEF C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O/N=C1\CCCCCCCCCCC(=O)OCCC1 59062253 BSPYQLNUJBEVRR-LTSXLRIVSA-N 486.436 6.898 30 1 JKEF O=C(/C(=C\c1ccc(O)cc1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 64503874 AENJOFMSXGJUKN-CIAFOILYSA-N 481.784 6.191 30 1 JKEF O=C(O)c1ccc(C(=O)/C(=C\c2ccccc2F)SCc2ccc(Br)cc2)cc1 64504139 KHIDCCWCESDKIX-FYJGNVAPSA-N 471.347 6.444 30 1 JKEF CCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1 85568584 CGPKANWKMHFSHL-UHFFFAOYSA-N 458.683 8.788 30 1 JKEF N#Cc1cnc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)s1 95584540 PYGUBKGMWIKPQG-UHFFFAOYSA-N 458.524 5.147 30 1 JKEF O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O)Nc1ccccc1F 100491953 ZTSSZYJTTVJJKG-FJOMVMCCSA-N 486.572 5.510 30 1 JKEF C=CCN(CC=C)C(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100942044 UPRONKUHHRWUCL-UEZMCPDZSA-N 462.590 5.116 30 1 JKEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(C)cc1 104112514 FVFMURHFGDZIDE-PJPWXIPMSA-N 451.563 5.324 30 1 JKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ncco4)cc3)[C@H]2C2CCCCC2)cc1 166043478 NHQWHJDXOGMFOF-QHCPKHFHSA-N 458.514 5.341 30 1 JKEF C=C(C)[C@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]12C 255204934 CZGYKNXFDCANHD-OTUOBBSZSA-N 476.742 5.471 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)CC[C@](C)(C(=O)O)C[C@]21O 257413299 FCVHQYZUEPQNJU-SGYHBNSPSA-N 486.693 5.528 30 1 JKEF endogenous,in-man N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1 261138235 MOBMWPPSJIZIKV-OKDASEJXSA-N 455.602 5.863 30 1 JKEF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587118779 OXJKUXVRQPVQLR-NSHDSACASA-N 481.507 5.635 30 1 JKEF O=C1CCCC2=C1[C@H]([C@H]1C(=O)CCc3c1nc1cccc4c1c3-c1ccccc1C4=O)c1ccccc1O2 587209711 SNUZYFYCPJALSI-BVRKHOPBSA-N 497.550 6.228 30 1 JKEF N#C[C@H](c1nc2ccccc2s1)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619754 UXNCSMCKNROPDJ-RFXFAHINSA-N 490.540 6.166 30 1 JKEF COC(=O)c1c(Cc2cccc(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625601 GVVREARMYNODRR-UHFFFAOYSA-N 469.303 6.602 30 1 JKEF CCCCCCC[C@]1(c2ccc(-c3ccccc3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813252 NVOSAFSXDFYZIG-KCWXNJEJSA-N 494.492 8.394 30 1 JKEF CCCCCCCCCCC[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813797 PWCUAZSAFNXECE-KDYSTLNUSA-N 474.502 8.287 30 1 JKEF CCCCN(C(=O)OC(C)(C)C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887594 UAPJUBIGMZPEEX-UHFFFAOYSA-N 490.431 5.640 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F 587915423 QLLSWBAXKZKQBA-UHFFFAOYSA-N 488.817 5.212 30 1 JKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cccc(NC=C3C(=O)c4ccccc4C3=O)c2)N1 962939919 CEEZKBRIRCRJMO-WWOZWPLTSA-N 461.565 5.731 30 1 JKEF CC1=C[C@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c2cccc(F)c2N1CC(=O)O 963209886 YTZBILAPGSILCI-LSYYVWMOSA-N 453.517 5.001 30 1 JKEF CC(C)=CCCC(C)=CC[C@@]1(CC=C(C)C)C(=O)C(=O)C=C2Oc3cc(O)cc(O)c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l)Cc1cc(OC)cc(=O)o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n1c(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)nc2ccccc21 1912795 IHYFRBDAUXNJOF-UHFFFAOYSA-N 480.568 5.462 30 1 JKEF CC1=C2N(C)C[C@H]3[C@@H]4CC[C@H](C(=O)NC56CC7CC(CC(C7)C5)C6)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 13737959 DHYYASBDCUAKNN-DSTDWSTISA-N 478.721 5.719 30 1 JKEF C=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 23360847 UKFMBLJGGNWPFD-UHFFFAOYSA-N 462.584 5.792 30 1 JKEF CCC/C(C[C@@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@H](c1ccccc1)c1cccnc1 26025420 UWMJAVLCXSPSNK-DNSXWDJESA-N 472.585 6.002 30 1 JKEF C=CCNc1nc(NCC=C)nc(N2CCC(N[C@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 26503744 MYRBHIHXGJTQNZ-DEOSSOPVSA-N 479.648 5.087 30 1 JKEF COc1ccc(C#CCSc2nc([C@@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 28862996 KMSAOMOWMZRZQY-AWEZNQCLSA-N 459.398 5.689 30 1 JKEF O=S(=O)(Nc1ccc(Cl)cc1/C=N/OCc1ccc(Cl)c(Cl)c1)C(F)(F)F 28977162 XLZPKNJPZVRVRY-QPJQQBGISA-N 461.676 5.459 30 1 JKEF C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2 34637712 VWJFNXQRNFVQRG-KBMSDVMXSA-N 479.598 5.663 30 1 JKEF COc1ccc(Sc2ccc(/C(O)=N/C3CCN(Cc4ccccc4)CC3)cc2[N+](=O)[O-])cc1 34860606 PSOLGSUUPQSFDC-UHFFFAOYSA-N 477.586 5.724 30 1 JKEF CCCCCCCCCCCCCCCC(=O)Oc1cc(O)cc(/C=C/c2ccccc2)c1 43990603 FTXLVEXOJJWODD-QURGRASLSA-N 450.663 8.949 30 1 JKEF O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cnccc1C(F)(F)F 49872144 XCAHHIVOOXCDDJ-UHFFFAOYSA-N 468.279 5.576 30 1 JKEF CCCCCCCCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O 71316573 YJASSCCVERXTPB-UHFFFAOYSA-N 457.529 5.519 30 1 JKEF CCCCc1[cH-]cc(CCc2ccc(O)c(OCC[C+]3C=C([C@H](C)CNC[C@H](C)O)C=N3)c2)[o+]1 85624410 KLSZAQYQGSSCJU-RTWAWAEBSA-O 467.630 5.031 30 1 JKEF biogenic,in-vitro Cc1cc(F)c(-c2nc3cc(N4CCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150153104 ZGDHYKYKSVFLBT-UHFFFAOYSA-N 494.574 5.174 30 1 JKEF COc1ccc([C@H]2N[C@H](c3ccc(OC)cc3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)cc1 253632440 CWGIEAIFCKLWGX-BIYDSLDMSA-N 456.586 6.079 30 1 JKEF C#C[C@]1(OC)CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 253687406 JDWCKOQKHQHXFI-WWIFFJLKSA-N 453.630 5.858 30 1 JKEF C/C(=C/CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 257627744 XRBLVCACUHPHDE-JJTFZGQSSA-N 484.677 5.902 30 1 JKEF endogenous,in-man CC(C)COc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Br 586908051 BODQLFWAKCGBKM-XMMPIXPASA-N 477.443 6.010 30 1 JKEF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(Cl)cc(C#N)cc5[nH]4)[nH]c23)cc1 586953322 LVCJWKBYKJGKPT-UHFFFAOYSA-N 477.933 5.046 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1cc(C#N)c3nc4ccccc4n3c1)(c1ccccc1O)CC2=O 587486466 BYDXPTRZMFOLSY-SSEXGKCCSA-N 489.531 5.632 30 1 JKEF COC(=O)Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1cccc(C(F)(F)F)c1 587625872 LDOHVAFSMRGQAY-UHFFFAOYSA-N 469.303 6.607 30 1 JKEF C=CCOc1cc(Cl)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587691432 FUYQACJLNUVOPK-QKVFXAPYSA-N 454.767 5.829 30 1 JKEF Cc1cccc2c3c(ccc12)C1=C(C(=O)[C@@]32N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@@H](C)CO1 587833632 GYXMRDVSIIEPEF-LKLRLBKWSA-N 492.388 5.788 30 1 JKEF CC(C)COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1[N+](=O)[O-] 587878276 VTBDMGDADDKJLO-UHFFFAOYSA-N 469.752 5.300 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1 587883446 LQINRQBJQNPRCN-UHFFFAOYSA-N 485.414 7.174 30 1 JKEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1c(Br)cccc1-c1cnn(C)c1 587936982 ZJURQFVVWGCPTR-UHFFFAOYSA-N 450.336 5.578 30 1 JKEF COc1cccc([C@]2(c3ccc(C#N)cc3)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1 962642999 OVXBGQIEHMYYBK-BHDXBOSCSA-N 471.604 5.606 30 1 JKEF C#CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)C[C@]12c1ccsc1CCN2Cc1ccco1 962705278 LAPWKSKZIRZCSD-SBWMLCTNSA-N 489.681 6.488 30 1 JKEF CCc1ccc([C@]2([C@H]3CCCC[C@H]3C(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963190500 NUBSXYRIGYQTKM-ODOXFGBISA-N 478.636 6.507 30 1 JKEF CN1CCN(Cc2cccc([C@@]3(C4CCC4)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c2)CC1 963193854 LZHHLZYFXHTIJN-LQJZCPKCSA-N 490.695 5.601 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(-c2cccc(Br)c2)cc1 963197894 UKWXGOXOADJTGJ-VMPREFPWSA-N 479.421 7.328 30 1 JKEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC(NC(=O)OC(C)(C)C)CC3)c2O)c1 1857638619 WZDOKENJJKOEIC-UHFFFAOYSA-N 478.633 5.711 30 1 JKEF CCCCCCCCn1cc(CN2CCC3(CC2)SCCCS3)c2ccc(OC)cc21 1857745520 RJPFOQBQKHDQFJ-UHFFFAOYSA-N 460.753 7.173 30 1 JKEF CC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356308782 XOHANZPPRSILLB-QPWMFTQFSA-N 464.690 7.134 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(C)=NNc1ccccc1 2356321126 PYEWVUJORAZUKA-WEDUVFFXSA-N 480.649 5.071 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C)C(C)C 2356413495 YWHSVTOZVOOYJX-WFLLBYKOSA-N 472.710 6.060 30 1 JKEF CCCCCCC[C@@H](O)CCCCCCCCCCCCCCCCCC(=O)CCCCC 2356423473 AUOXHDWEDMSTEQ-WJOKGBTCSA-N 466.835 10.489 30 1 JKEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H]3C[C@H](c4ccoc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c2cc(c(O)c(OC)c2)Cc2cc(c3ccccc3c2)CC1 2356774181 SHQGFCGUSBQHLW-HXUWFJFHSA-N 456.582 6.439 30 1 JKEF C#CC=C[C@H](O)CCCCCCCC[C@H](C)CCCCCCCCCCCC=C[C@@H](O)C#C 2356795703 MJLHEXSOUGUFJF-AYQJTBPPSA-N 456.755 8.135 30 1 JKEF OC1=Nc2ccc(Br)cc2[C@@](O)(/C(O)=N/Cc2cccs2)N1c1ccc(Cl)cc1 3670525 XILZCBWYCLJYRL-HXUWFJFHSA-N 492.782 5.532 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]21C 13372357 QGWDYPREORDRIT-INHXUKAYSA-N 468.678 6.621 30 1 JKEF O=C(O)/C=N/O[C@@H](c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1)C1CCCCC1 13557893 CVTWTGDDDLTIFP-IOUPCVQUSA-N 468.553 6.675 30 1 JKEF Cc1nnc2n1-c1sc(C#CCn3ccc4ccccc4c3=O)cc1C(c1ccccc1Cl)=NC2 13821139 KZADDXIFBRMCJR-UHFFFAOYSA-N 495.995 5.008 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(OCCN)c(OC)c1 14232998 BTKHXNIRAYKGMN-KHPPLWFESA-N 460.703 6.686 30 1 JKEF investigational C(=N/c1ccc(/N=N/c2ccccc2)cc1)\C1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1 16671129 FIWDLTDUUFTTPY-HEBQFYBUSA-N 491.594 9.440 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cc(Br)c1O 19314503 FCNGREIGKXBMPN-DAMBIUFKSA-N 499.199 5.535 30 1 JKEF CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1-3 28966820 UASJUEUTPLAMOQ-WLRTZDKTSA-N 450.538 6.229 30 1 JKEF CN(C)c1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(Br)cc2)cc1 64521268 VJYJQMFQSVSNMT-HZHRSRAPSA-N 486.862 7.326 30 1 JKEF CC(C)N/C(=N\C(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1 66076555 GGZILFHANTWWMM-UHFFFAOYSA-N 481.640 6.378 30 1 JKEF N#Cc1c(C(F)(F)F)ccc2c1Oc1c(cccc1OS(=O)(=O)CCCC(F)(F)F)C2 72124698 HQSKDKMKFHMNMZ-UHFFFAOYSA-N 465.371 5.325 30 1 JKEF CC(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1-c1c(C)c(=O)n(-c2ccccc2)n1C 72179033 QGVGHNDNFWYXPF-UHFFFAOYSA-N 487.563 5.439 30 1 JKEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c2nc(O)c3c(-c4ccc(Cl)cc4)csc3n2c1=N 84617083 VPTCOFMYMDMZIK-UHFFFAOYSA-N 498.911 5.373 30 1 JKEF C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 85547177 JZKRPACYOWFRCU-ZFZWWWSDSA-N 484.765 7.339 30 1 JKEF biogenic,in-vitro COCc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 96176410 UQHUSEUPIQOABP-QHCPKHFHSA-N 460.530 5.312 30 1 JKEF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2C#N)cc1 199714106 VMQQHIIPIIXVFN-AREMUKBSSA-N 478.552 5.516 30 1 JKEF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC[C@]12O 255286690 ZCIRJYYPULPRMB-VZAWRYNUSA-N 488.709 5.326 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2ccnc(Cl)c2[nH]1 586975691 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82152764 DLFGOYBIOPPYGG-GYIPPJPDSA-N 476.525 5.502 30 1 JKEF CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)c(OC)c1 85880250 UBNJQWYYWIBSGN-GYHWCHFESA-N 474.726 8.999 30 1 JKEF CC1=C(C(=O)OCc2ccccc2)C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N1 95589312 QXDJELKWJNPCMX-HYARGMPZSA-N 480.486 5.644 30 1 JKEF COc1ccc([C@H]2CC(=NOC(=O)c3ccc(O)cc3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931424 WRFWBHWYNHKIAK-CLJLJLNGSA-N 460.530 5.130 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 101935411 GSGMAWABTCTMEK-ZVCWFXLMSA-N 495.547 5.234 30 1 JKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc4c(c3)OCO4)C2)[C@H]1c1ccc(Br)cc1 103544442 NWISIEPRWDIHSC-MIJNWUNHSA-N 496.357 5.553 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCC 157811645 JBYFNZSNSKCRCI-WJOKGBTCSA-N 452.852 11.310 30 1 JKEF CN1CCc2ccc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)cc2C1 199994732 ZRHWOFZTNBHRBL-HHHXNRCGSA-N 479.584 5.167 30 1 JKEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C3/CC(C)(C)[C@H]3CC[C@]2(C)O1 257560614 UZINSQVBXBQDEQ-JQQLCORPSA-N 462.718 8.127 30 1 JKEF endogenous,in-man N#Cc1cc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc2cc1C(F)(F)F 587054686 ARTFFFUDWYUDOY-UHFFFAOYSA-N 452.219 6.599 30 1 JKEF COc1cccc(-c2c3c(nc4c2oc2ccccc24)-c2ccc(C#Cc4ccccc4)nc2CC3)c1 587362445 HLQYUHHPZDIHEP-UHFFFAOYSA-N 478.551 7.217 30 1 JKEF COc1ccc(OC)c(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)c1 587625587 FSLHVFCRBZXMNQ-UHFFFAOYSA-N 485.302 6.635 30 1 JKEF CC(C)(C)OC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880585 SFHRDXOUILMUGP-UHFFFAOYSA-N 452.765 5.313 30 1 JKEF COC(=O)[C@@]1(C)C[C@H]2[C@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4C3=C(C)C[C@]2(C)CC1=O 685935813 UORCITODAXCKFN-WMTMDUPMSA-N 476.613 5.885 30 1 JKEF biogenic,in-vitro N#Cc1ccc([C@@]2(c3ccccc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1 963816668 GVECVBKBOGGDOQ-WJOKGBTCSA-N 455.561 6.056 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1-c1ccncc1 1772573239 OUSITUAYCROZCQ-VWLOTQADSA-N 488.469 5.869 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)[C@@H](C)C=O 2356338517 ZLINFWYHFGTJCG-VAGASMNKSA-N 468.722 7.083 30 1 JKEF C=C(CO)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356455255 MBAMDFUPHOFPJE-PKZYUOGHSA-N 470.694 6.270 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@]3(C)CC[C@]23C[C@]13CCC(=O)OC 2356621584 IIZIVMSICLOQOE-OJXGDCGXSA-N 498.748 7.670 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]12C 2356683275 NXNQRYVOSPSIDV-ZVAUBVARSA-N 474.770 8.989 30 1 JKEF C=C1C=C(C)[C@H](C)[C@@H]2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@@H](O)[C@@]12C 2356759847 CNKHWTIOFSWRHP-MMUKQVRKSA-N 454.739 7.162 30 1 JKEF CC[C@]1(C)CCC[C@@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)C(=CC(=O)C5=C4C(=O)O[C@]5(C)O)[C@@]3(C)CC[C@H]12 2356775305 LEXVBVVQWQXNHX-OLSIJSMUSA-N 484.633 5.038 30 1 JKEF CCCCCCCCCCCCCCCNC(=O)N[C@@](C)(CCC=C(C)C)[C@@H]1CC=C(C)CC1 2356793373 KKQDKBDKLQONOY-VEEOACQBSA-N 474.818 9.628 30 1 JKEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@@](=O)c2ccccc2)c(C(F)(F)F)c1 13761128 CUPDTZVKFIMRRN-PGUFJCEWSA-N 495.526 5.057 30 1 JKEF CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)NCC#N 14971300 BEIBKHNBLYXXAR-DQEYMECFSA-N 480.534 5.663 30 1 JKEF Cc1nc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c(C)[nH]1 14977465 GNHATMYSTQLMPW-UHFFFAOYSA-N 455.324 6.248 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 26837921 FQDDNLLRZZTAGN-BZCFEEOXSA-N 493.732 7.519 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2cccnc2)N1 38153064 ZQDLIMCRHJMFDI-VPUSJEBWSA-N 461.760 7.163 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)cc2)N1 44264594 ZLEFVTWGQFBQOA-LMSSTIIKSA-N 490.798 7.777 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 85644307 QGFZRJUQPWGMGR-XVYSCOAVSA-N 454.783 8.971 30 1 JKEF biogenic C=CCCCCCCCCCC[C@H](C)CCCCCCCCCCCCCCCCCCCC 116459659 UOBLLRYFTAYFDK-UMSFTDKQSA-N 476.918 13.141 30 1 JKEF C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 203695329 SFEUTIOWNUGQMZ-JTHJKFCFSA-N 468.766 8.596 30 1 JKEF C[C@@]12C=C[C@H]3[C@H]([C@@H]1CC[C@@]21CCC(=O)O1)[C@H](SC(=O)c1ccccc1)CC1=CC(=O)CC[C@@]13C 253634007 MEURNVDZVZJVML-GAHAJSTPSA-N 476.638 5.922 30 1 JKEF COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@@H]1CC[C@@H]3[C@@]4(C)C=C(OC)C(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 254124401 HXPXRUMFBRMQHC-LZGWOULTSA-N 498.748 7.216 30 1 JKEF C=C(CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C)C(C)C 255250686 OBOXEVNJWYYYCT-NICVJQMRSA-N 482.793 9.152 30 1 JKEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)ccc1O 473116709 XHAMNXOABMJOBF-WEVVVXLNSA-N 478.353 5.405 30 1 JKEF N#Cc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587617532 KBFULMPAITYTFI-UFHPHHKVSA-N 480.545 5.302 30 1 JKEF CCOC(=O)c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cc(Cl)c(F)cc12 587629930 NYNHYZXHQPEIDC-UHFFFAOYSA-N 453.741 6.842 30 1 JKEF Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)n1-c1ccc(OC(F)F)cc1 587650447 WHGHSTAIBIUGLV-UHFFFAOYSA-N 455.486 5.119 30 1 JKEF Cc1cc(C(=O)N(C(C)C)C(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878568 KMCRSVFFRZBDME-UHFFFAOYSA-N 459.417 5.271 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(F)(F)F)nc2ccccc2c1Cl 587891377 BCWSGNCHNZPPCH-UHFFFAOYSA-N 471.693 5.924 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(I)c(Cl)c1 587895222 MSIGHMBWHUGRGR-UHFFFAOYSA-N 496.534 5.101 30 1 JKEF COc1cc2c(cc1OC)[C@](C[C@H](C#N)c1ccc(Cl)cc1)(c1ccccc1)N(C)[C@@H](C)C2 962625371 MDADYIFGCZHXAR-AZCYMXHYSA-N 461.005 6.175 30 1 JKEF COc1ccc([C@@]2(c3ccc(CC#N)s3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962646542 ZSTRUTJFUDVQRK-NEEKEDPPSA-N 491.660 5.862 30 1 JKEF CC(=O)c1cccc(N/C=C2/C(=O)c3ccccc3[C@@]23c2ccsc2CCN3Cc2cccnc2)c1 962995794 GTBXGLJDHNIMSC-FWESEHMYSA-N 491.616 5.840 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cccc(NC(=O)c2ccccc2Cl)c1 963193158 LAQLBOUCTWNLOJ-URLMMPGGSA-N 477.995 6.805 30 1 JKEF CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2[C@@]1(C(F)(F)F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193255 SAXGTUPWYDTUHL-DHMBBJFDSA-N 466.547 6.209 30 1 JKEF Cc1ccc2nc(Cl)c(/C=C3\CN(C)C/C(=C\c4cc5cc(C)ccc5nc4Cl)C3=O)cc2c1 1772605734 ZDOGDJSSAPQKJJ-FWSOMWAYSA-N 488.418 6.688 30 1 JKEF O=C1C=CC2(C=C1)C(c1ccccc1)=CC(=O)N2[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 1857632037 VXBVYHBHIVARRK-HHHXNRCGSA-N 486.999 5.190 30 1 JKEF CCCCCCCS[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857749869 UOUFGEKSHCJASY-MCNBOAGUSA-N 460.640 6.731 30 1 JKEF CCCCCCC=CC[C@H](CC)CC[C@H](CCN)[C@H](CCc1ccccc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c1ccc(NC(=O)C(=O)[C@H](C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(C)c1 1630167 FNHZXNAMZYZLPH-QFIPXVFZSA-N 451.551 5.909 30 1 JKEF N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(OCc2ccccc2)c1 27526144 ITEIJPRCBDNODZ-RUZDIDTESA-N 475.032 6.290 30 1 JKEF Cc1ccccc1-c1cc([C@H](OCc2ccc(-c3ccccc3)cc2)c2cncn2C)ccc1C#N 28349011 JLQFXAIOFXEXRU-YTTGMZPUSA-N 469.588 7.240 30 1 JKEF CC(/C=C/C=C(\C)c1ccc(C)c(=O)o1)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 35985138 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CCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](CO)/N=C(\S)NCCc1ccccc1 43411298 BLOPCLLBTBXELN-ULBRXYKBSA-N 462.744 6.084 30 1 JKEF Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1cccc(F)c1 59137325 URZLHIHAUACTCO-DUPRQXJUSA-N 467.569 7.042 30 1 JKEF C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccccc2)OC1=O 68151239 BEXMVUCLJSWILD-MMTVBGGISA-N 470.573 5.186 30 1 JKEF C=C(C)[C@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@@H](C)[C@@H]4CC=C(C)C(=O)O4)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 70454348 RRSQKAFYPICCAZ-QTIQDSLHSA-N 468.678 6.944 30 1 JKEF biogenic,in-vitro CCCCCC/C=C\C[C@H](CC)CC[C@H](CCN)[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1 85505880 DGWNJYATIQBNFI-HBLDOKAMSA-N 483.781 8.668 30 1 JKEF biogenic,in-vitro CNCCCCCC/C=C/C(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1 85630132 BDOQBPFQFLSFTR-QGVYAHRCSA-N 461.602 5.881 30 1 JKEF biogenic,in-vitro CCCCCCC[C@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C3/CC(C)(C)[C@@H]3CC[C@]2(C)O1 85800791 UZINSQVBXBQDEQ-IHOJLWJUSA-N 462.718 8.127 30 1 JKEF in-man 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492.984 5.408 30 1 JKEF CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1 1857656246 AHHGHJCNXHJFIW-QFIPXVFZSA-N 461.524 6.185 30 1 JKEF COc1ccc(-c2cc(C(=O)/C=C/c3ccc(Cl)cc3)nc3cc(-c4ccccc4)nn23)cc1OC 1857764044 JNAAZPJHWZIBCL-GXDHUFHOSA-N 495.966 6.630 30 1 JKEF C#CCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1 1911583303 YJGQQJPEEYBAQU-XGCWNURASA-N 481.562 5.226 30 1 JKEF C[C@H](C=O)CCCCCC[C@@H](C=Cc1ccccc1)CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1 2356368989 VBMWPYJJZLRWKQ-RNXOBYDBSA-N 450.623 6.721 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@H](C)C(=C)CC[C@H](C)C(=C)C)CC[C@H](C)C(C)=CC[C@H](C)C(=C)C 2356382234 RTJNCOBGELQZOV-SBBDUVAZSA-N 466.838 11.301 30 1 JKEF COc1cc(C)c2c(c1)C=C[C@](C)(CC(=O)C[C@]1(C)CCC[C@@]1(C)C(=O)C=CC(C)(C)O)O2 2356424977 BEUIOSBSOPQOJI-IARZGTGTSA-N 454.607 5.610 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@](C)(O)CC=C[C@](C)(O)CO)CC[C@]32C)[C@@]1(C)CCC(=O)O 2356434993 MOVXCFOJIQLFPC-CYZBHRDLSA-N 490.725 5.733 30 1 JKEF 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DNORCLWLUCPZFU-DPLHUUCSSA-N 480.496 6.070 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)CC3(CCCC3)[C@@H]3CC=C[C@]4([C@@H]1C4(C)C)[C@@]23C 2356818326 DSPUXKMRWBUVGR-IBAQXJJASA-N 485.756 7.858 30 1 JKEF CCCCCCC[C@@H]1[C@@H](C)c2c([nH]c3ccccc23)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 1638870 HVXYMFBOUMLZEH-ZMSGYCMXSA-N 458.602 6.544 30 1 JKEF CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2F)c2cc3c(cc21)C(C)(C)CCC3(C)C 6716422 FHGDUTQCJGHDMD-UHFFFAOYSA-N 495.598 7.385 30 1 JKEF C=CC(C)(C)c1ccc2c3c([nH]c2c1)[C@@]1(C)[C@@H](CC[C@@]2(O)C4=C[C@@H](O)[C@@H](C(=C)C)O[C@H]4CC[C@@]21C)C3 34490712 XPYLFGPDHCCOLE-IDNFIPLESA-N 487.684 6.017 30 1 JKEF CCN(CC)CCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1 36185056 MZWDQTXVXDSKQU-QCKNELIISA-N 481.518 6.225 30 1 JKEF CC(C)C1=CC2=CC=C3C(C)(C)C[C@H](OC(=O)c4ccc(O)c(O)c4)C[C@]3(C)C2=C(O)C1=O 38733772 ODFVSDJLTCHLCV-SOKVYYICSA-N 450.531 5.293 30 1 JKEF biogenic,in-vitro C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3=O)[C@@H](C)C(=O)O 39070237 DVORYMAGXQGBQK-TVZYVBAFSA-N 468.634 5.576 30 1 JKEF COc1cc2c(cc1OCCCC#Cc1ccccc1C#Cc1ccccc1)N=C[C@@H]1CCCN1C2=O 40935586 NAKYRDXMMSERSV-MHZLTWQESA-N 488.587 5.626 30 1 JKEF biogenic CCCCCCCCCCn1c2c(ccc1=O)[C@@H](NCCc1ccc(Cl)c(Cl)c1)CCC2 43362158 GYYSGASXMWPXSL-VWLOTQADSA-N 477.520 7.506 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cccc(O)c2)N1 43470110 HYMJUDVNYRRYOK-XCZPVHLTSA-N 476.771 7.474 30 1 JKEF CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCC[N+](C)(C)C)O1 44324283 WXRNIICIYCTTJB-VSGBNLITSA-N 456.776 7.492 30 1 JKEF O=C1C=CC(=C(c2ccccc2)c2c(-c3ccc(O)cc3)ccc(CO)c2C#Cc2ccc(O)cc2)C=C1 49066964 UEOHXGKOYJTTQK-UHFFFAOYSA-N 496.562 6.154 30 1 JKEF biogenic C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OCc5ccccc5)[C@H]4CC[C@@]3(C1)[C@]1(CO1)C(=O)O2 73295880 IUBIKJACOLFXEY-CQXLAGIYSA-N 452.591 5.207 30 1 JKEF CSc1ccc(/C=C2\C=C(C/C(O)=N/S(=O)(=O)C(F)(F)F)c3cc(F)ccc32)cc1 84724094 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7.206 30 1 JKEF C=CCc1cc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc(OCC)c1OCCC 962646631 UWJNOHVVKOTQCS-IZEXYCQBSA-N 482.668 6.439 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc(Cl)cc1)c1cccc(F)c1 963182868 AENZUFHRJMNXKT-WDYNHAJCSA-N 452.960 6.894 30 1 JKEF CCCCCCN(Cc1cccc(/C=C/C(=O)NO)c1)Cc1ccc2cc(Br)ccc2n1 1772577089 QDRGUXZIUCUNNY-NTEUORMPSA-N 496.449 6.098 30 1 JKEF COc1ccc(-c2ccc(Oc3ccccc3C#N)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O 1772598655 SNXHALQWYYARHC-UHFFFAOYSA-N 493.519 6.677 30 1 JKEF COc1cc(OC)c(/C=C/C(=O)/C=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c(OC)c1 1772656038 PIGCBJVKTCIZKR-HFEXRDJISA-N 487.983 6.665 30 1 JKEF C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1C 1857574162 HXCOUSZKZHLJDV-AKVMLJAXSA-N 495.458 6.280 30 1 JKEF C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5=CC[C@@]43C)[C@H]2[C@@H]1C 2356418978 CGQANNYVYZXKJK-QHADPZARSA-N 464.734 8.436 30 1 JKEF CC1=C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CCC1 2356448115 PAFRQNXHHHYHMF-ZXVZGYPESA-N 482.668 6.471 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@]12C)[C@@](C)(CCC(=O)O)[C@@H](C(=C)C)C=C3)C(C)C 2356462159 HYCQUZBUDTVVSJ-MEIANJQESA-N 498.704 6.797 30 1 JKEF C=C[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](OC(=O)CC(C)C)CC[C@@]34C)[C@H]12 2356556568 GKDVGQAJPALZFS-PZBGFUNWSA-N 496.820 9.232 30 1 JKEF CC1=C[C@]2(C[C@H](C)[C@@H]3[C@H](C[C@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)C=CC(=O)C(C)(C)[C@H]3CC5)O2)OC1=O 2356837140 LHCUTNFOYPPTFQ-DOPMPONOSA-N 478.629 5.494 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO)C(C)C 2356844201 NSKNAIGRFGUQEJ-RPEPHMJNSA-N 488.709 5.040 30 1 JKEF COc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1NC(=O)NCCCCCC(=O)NO 3818705 COPYYPGWXUZUCV-UHFFFAOYSA-N 488.544 5.358 30 1 JKEF CCn1c2ccccc2c2cc(/N=C3/S[C@@H](CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21 13136256 OUEYMVMJDVMZAW-ZGGJALHESA-N 486.597 5.413 30 1 JKEF COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CCN(C)C)cc4)sc23)c(Cl)cc1Cl 13644827 XALIWWFTJCTOQR-UHFFFAOYSA-N 497.451 6.998 30 1 JKEF CC(C)(Sc1ccccc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27753481 YPCAROPSCQCKPX-LJSSFFLSSA-N 452.576 5.365 30 1 JKEF C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28704949 RUTVSQSSHDMKCW-QMHKHESXSA-N 459.398 5.558 30 1 JKEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(F)(F)F)cc1 34806713 FZISCRBXZRREKN-UHFFFAOYSA-N 457.399 5.513 30 1 JKEF CC1=C2NC[C@H]3[C@H]4CC[C@H](C(=O)NC(c5ccccc5)c5ccccc5)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 36188781 IAOYQLOKTBWIQA-FDSCLDEVSA-N 496.695 6.197 30 1 JKEF CCN(CC#Cc1cccc(N=[N+]=[N-])c1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1 36350260 YTKKQQQKACPGQY-UHFFFAOYSA-N 484.650 7.871 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=C)C(C)(C)CC)CC[C@@]23C)[C@@]12CCC(=O)O2 38876378 HDSISRBVLGLNDA-QFTIHKIRSA-N 482.793 9.152 30 1 JKEF biogenic,in-vitro C=CC(C)(C)c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)C[C@H](C(C)(C)O)O3)c(O)cc1O 40392047 PGDXKQIJKHBXCK-HHHXNRCGSA-N 480.645 6.025 30 1 JKEF biogenic CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(NC)c1 43362192 ABPWTYPXRUXGBO-UHFFFAOYSA-N 490.673 7.276 30 1 JKEF C=CCOC(=O)N1CC[C@@H](CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1 45188380 YWIXSLASVBEZAQ-QFIPXVFZSA-N 466.585 5.631 30 1 JKEF N#Cc1ccc2c(c1)CN(C1CCC(NC(=O)c3cc(-c4ccc(Cl)cc4)cs3)CC1)CCC2 45334514 BTRHLIDWEXCFLW-UHFFFAOYSA-N 490.072 6.430 30 1 JKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc2[nH]ccc12 49021096 YXVARNRQCDABTC-VMPITWQZSA-N 497.624 5.832 30 1 JKEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 73222228 PAIBRGHQBUKFNN-ZVGHZZMRSA-N 498.704 6.449 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 95910277 WWZTVIKABWJXIY-DAGDMFNQSA-N 454.783 8.805 30 1 JKEF biogenic CC(C)Oc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176651 ZWCUMUWEOXRXQC-DEOSSOPVSA-N 461.583 6.327 30 1 JKEF COCc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 96176655 QMAXHLAZCDZIHN-SANMLTNESA-N 475.610 6.385 30 1 JKEF CC1=C2CC(C)(C)/C(c3ccc(C(F)(F)F)cc3)=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O 96928274 HOTXTAPRMCVGAU-NWBFCAHESA-N 456.504 6.612 30 1 JKEF CCC/C=N/c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 98082639 SVHZBUHDIRCDBY-UXHLAJHPSA-N 477.616 6.777 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccc(C#N)c2)[C@@]13C(=O)O 101320540 PXIBGEWGFHVBFI-YPBJPNDPSA-N 475.585 5.030 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccc(C)cc1)=C1\C(=O)O[C@H](CO)C1=O 101515093 CYVQANHKEPNOJM-CJJGVWJISA-N 471.682 6.307 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 101924402 ZAAGIKHUVRQEEP-CATRXYELSA-N 496.003 6.512 30 1 JKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2cccc(O)c2)/C1=C(\O)OCCOC(C)C 104033508 XHRLUXHDCKLXEN-QLHLOZDPSA-N 467.587 5.624 30 1 JKEF CCCCCCCCN(CCCCCCCC)CC[C@@H](O)c1cc2c(O)cccc2c2ccccc12 169339626 MJLDYXHIXWQLCA-MGBGTMOVSA-N 491.760 9.145 30 1 JKEF CC(C)c1ccoc1C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O)C(=O)C[C@]4(C)[C@@H]3CC[C@@]21C 255230859 LYVZRYUBXWXBHH-MPOXODBASA-N 468.634 6.536 30 1 JKEF CCCCCCCCCCCOCC[C@H]1[C@@H]2OC(C)(C)O[C@H]2O[C@H]1[C@H](C)OCCN1CCCC1 299814881 VMTBRZJXPPDZHJ-PWTLFHGOSA-N 483.734 5.917 30 1 JKEF O=C1Cc2cc(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)ccc2C(=O)N1O 299857048 DQGUXVBONUSNHE-UHFFFAOYSA-N 479.376 5.896 30 1 JKEF CCCCCCCCOc1cc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2cc1Br 587088629 QTHFAYDVMWZXQX-OAHLLOKOSA-N 470.402 6.814 30 1 JKEF C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@@H]4[C@H]3CC[C@@]21CC)-c1ccccc1C7=O 587205929 DKFHGLUMNJMRPJ-NXBHMOFVSA-N 497.638 6.769 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C#N)c2ccc(Br)cc2)N1 587675801 BBVIYWVVCSLWKS-KOXAJKMWSA-N 452.165 5.407 30 1 JKEF CCOc1ccccc1C(=O)Nc1ccc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880050 OYLSAFFLMWJTAY-UHFFFAOYSA-N 495.406 5.663 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(I)c1Cl 587895521 RRTWYMKGXCMQOB-UHFFFAOYSA-N 496.534 5.101 30 1 JKEF CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(C)cc12 653816373 IOEGPODFVGQGJX-ZRDIBKRKSA-N 468.578 6.553 30 1 JKEF N#Cc1cc2c(nc1N)Oc1ccc(Br)cc1[C@]21NCCc2cc(-c3ccccc3)ccc21 962666687 LCMFVJOUQBBUBL-MHZLTWQESA-N 495.380 5.508 30 1 JKEF Cc1cccc(C(=O)C[C@]2(c3ccccc3O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963183140 APMAKISVIXLKHW-BHDXBOSCSA-N 472.588 6.340 30 1 JKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CCC[C@H](c2ccc(C#N)cc2)C1 963842022 USIUBHVYCLFDGA-KNAJXNNHSA-N 474.601 6.056 30 1 JKEF CCCCCCCCS[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857634721 KGQFMXNGTHMZLC-MBTGVBAESA-N 474.667 7.121 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O)C(C)C 2356464314 FKQMFMWKIVNCAI-MRXJPCBQSA-N 468.722 7.083 30 1 JKEF COc1cc(C)c2c(c1)C=C[C@](C)(CC(=O)C=C(C)CCC[C@@H](C)[C@@H](O)C(=O)C=C(C)C)O2 2356491903 RZQBKMMXGXKNQY-WIJPHRNOSA-N 454.607 5.776 30 1 JKEF C=C(C(=O)O)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356520236 FPOYWXOXCCFECH-ADLCQZQASA-N 486.693 6.154 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@]4(CNC(=N)NC)C=C[C@@H]5CCC[C@]53C4)s2)s1 2356698511 ZOYHQPOLPNDJHN-BZXCDOEESA-N 477.699 5.917 30 1 JKEF C=C1CC[C@@H](CC=C(C)CCC=C(CCC=C(C)C)C(=O)O)C(C)(C)[C@@H]1CCC(C)=CC(=O)O 2356705431 NMZFMIKOZHNSQU-KAYWLYCHSA-N 470.694 8.280 30 1 JKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1cc(OC)c(O)cc1O)CC2=O 14646448 MMKLLSLNPNTOCI-IQMFZBJNSA-N 454.519 5.315 30 1 JKEF biogenic O=C(C/N=C(\CN(c1ccccc1)c1ccccc1)Oc1ccc(Cl)cc1Cl)n1ccnc1 17222386 PBNYSNQOWRPETI-RMLRFSFXSA-N 479.367 6.146 30 1 JKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#CCC2CCCCC2)[C@]13C(=O)O 27560128 YPLNVRHCCUAARX-NFHPNELISA-N 452.635 5.246 30 1 JKEF N#CC1(c2cccc(Cl)c2Cl)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 28819003 FLQZKOMYPKRVQB-UHFFFAOYSA-N 485.337 6.343 30 1 JKEF COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@@H]1CC[C@H]3[C@@]4(C)[C@H]5O[C@H]5C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 43328178 FKGZJZLGPUOLIB-OOWOFZAXSA-N 484.721 6.453 30 1 JKEF CCCCCCCCCCCCC[C@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 44406090 YCWNIHIHFQDYID-MHZLTWQESA-N 466.799 5.590 30 1 JKEF biogenic C=C(C)[C@H]1CC=C(CN2CCC[C@@H](n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1 58570511 IEWPUJISSJCJAG-JYFHCDHNSA-N 457.618 6.816 30 1 JKEF CCCCCCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 64417288 OHYUDFNNTWWDNA-UHFFFAOYSA-N 477.719 5.820 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(C(F)(F)F)cc1 82230964 BTNVXXNRNBOOOT-TYXHBMPASA-N 465.468 5.110 30 1 JKEF CCCCCCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O 84687479 DCIAZNIIQLBFLD-DEOSSOPVSA-N 492.701 5.541 30 1 JKEF 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C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(F)(F)CC(C)(C)O)C[C@@H](O)C[C@@H]1O 38791758 NPQFBPMBIMOXJU-YQMUYLDZSA-N 466.653 6.340 30 1 JKEF CCCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1 71315911 VQPHHMSMSZKAPH-FDAWAROLSA-N 466.585 6.176 30 1 JKEF CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@@H](OS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1 73169110 QZBDERMCCFNZDW-RUZDIDTESA-N 492.597 5.442 30 1 JKEF C=C(C)[C@@H](C)CC/C(C)=C/CC/C(C)=C/CC[C@H]1O[C@]1(C)CC[C@@H](C)C(=C)CCC=C(C)C 85692490 XFJKLZZPGOOEIU-PGFHKUAVSA-N 454.783 10.308 30 1 JKEF C=CCO[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@@H](C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 96909290 QHRJGWIPFKIWOB-IHYXTGGASA-N 496.776 8.300 30 1 JKEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc3ccccc23)cc(Cl)c1O 96913603 NLHXLIBEEBZHCA-UHFFFAOYSA-N 459.937 5.525 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC(C)C 103544554 VJRCIYUURMBCEF-SJRKUWPCSA-N 475.585 6.247 30 1 JKEF 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456.711 5.887 30 1 JKEF C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]34C)[C@H]2C1 257428735 GSEPOEIKWTXTHS-DDULHUBBSA-N 486.693 5.385 30 1 JKEF endogenous,in-man CCCCCCCC/C=C\CCCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(O)c1 299866479 VWIPEBGGNKCVDP-ZZKQHWERSA-N 498.708 7.601 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc([N+](=O)[O-])nn3C)[nH]c2cc1Br 587273469 ATPNLUISTBKAJD-UHFFFAOYSA-N 450.337 5.373 30 1 JKEF Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)c3coc4cc(C#N)ccc34)cc12 587278993 YPHNNXCFEIGCFP-UHFFFAOYSA-N 451.429 6.263 30 1 JKEF O=C(C#C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1 587354920 OXKADAAVEKZBHG-JDXGNMNLSA-N 462.476 5.672 30 1 JKEF COc1cc2c3c(c1)O[C@](c1ccc(CC#N)s1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587452149 QSTNSPKVFYNCKG-GAJHUEQPSA-N 456.350 5.821 30 1 JKEF CCCCCCC[C@]1(c2ccc(CCOC(C)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587520545 FEHMRAIAFCDMQI-SSEXGKCCSA-N 462.630 6.892 30 1 JKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587733956 QFGPJJXZKNRTCM-SUEVOUGKSA-N 479.393 6.072 30 1 JKEF Cc1cc(C(F)(F)F)c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nsc2n1 587891577 KNRXIDRETJFOJX-UHFFFAOYSA-N 458.292 5.036 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1 587920312 CWFNFWUJAXBWAI-UHFFFAOYSA-N 491.884 8.029 30 1 JKEF CC1CC(=O)C(=CNc2ccc([C@@]3(C)c4ccsc4CCN3Cc3cccn3C)cc2)C(=O)C1 962395731 DRGVCQFWSHAGPN-JEBGQCBNSA-N 473.642 5.272 30 1 JKEF C=CCOc1ccc(Cl)cc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963139777 LEHSTPXRJQKXFG-AREMUKBSSA-N 478.976 5.292 30 1 JKEF COc1cc(C[C@@H](C(=O)C=CCCCCC[C@@H](C)O)c2ccc3ccc(O)cc3c2)ccc1O 2356358465 ZWYNFAPFSQKHJM-FQRUVTKNSA-N 462.586 6.043 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)OC(=O)CC[C@@]4(C)C3=CC[C@@]12C 2356375262 XBUGEWAGQYVNMD-NABIFXJBSA-N 454.695 7.449 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]3(C(=O)O)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]12 2356428402 KJMHTEHAOONPNU-BUYUDWJTSA-N 454.695 7.010 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C(=O)O)[C@]1(C)CCC(=O)O 2356445129 VUWARXIOXCJWQT-YKCZWCFSSA-N 470.694 7.494 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356471528 QUAWYIIHZMIVHH-ZAQQYNLOSA-N 484.721 6.659 30 1 JKEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@H](OC(C)=O)C1=O)OC 2356477759 GNKNIPRNBZCJGO-VWNXMTODSA-N 482.061 5.548 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C(=CO)C[C@@]34C)[C@@H]12 2356506910 MHIYJJQLLXOWKA-YAGJIQMWSA-N 496.732 7.438 30 1 JKEF CC[C@@H]1O[C@]1(C)[C@H](O)[C@H](C)C=C(C)C=C(C)CC(C)=CCc1nc(OC)c(OC)c(O)c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c1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccc(Cl)cc1)c1ccccc1Cl 17919058 OXBHMCOIWFQAOI-HNDIIMPLSA-N 450.329 6.260 30 1 JKEF CCOC(=O)c1ccc(C#C[C@@]2(O)CC[C@H]3[C@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@H]34)C2)cc1 27886213 KABZGKRVBMZEGT-JIEKYQNDSA-N 476.657 5.804 30 1 JKEF CCNCC[C@@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 28119673 RGPYRTFABJHKSB-QFIPXVFZSA-N 481.427 6.437 30 1 JKEF CCCCCCCCCCCCCCCCCC/N=C(\S)NCc1ccc(O)c(OC)c1 38157260 HQXKNGGFFADEOR-UHFFFAOYSA-N 464.760 8.038 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(O)cc2)N1 44221085 ZTXICNUJECRHHH-XCZPVHLTSA-N 476.771 7.474 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O 85661622 ALOHRAXAYOIZFS-UHFFFAOYSA-N 464.863 11.908 30 1 JKEF Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(C)C)cc2)s1 96176753 ICYAGDLRDPIZQE-MHZLTWQESA-N 489.637 7.026 30 1 JKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CCc2ccccc2)c2ccccc2)=C(O)O1 100785425 MEWDYCMIJBQYII-JTSJOTPCSA-N 454.610 7.334 30 1 JKEF CCCCC(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103214095 DODDLOCFWCWNDB-UHFFFAOYSA-N 463.681 6.152 30 1 JKEF CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1O/N=C(\N)C(C)C 113479424 JGYZPDQYJLXGEU-OOAXWGSJSA-N 485.576 5.109 30 1 JKEF CC[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H](C(C)=O)[C@H](C=O)[C@@]3(C)[C@@H](O)C[C@H]21 255221478 JOLMDIWNMLOVNX-RLMAIIICSA-N 474.682 5.368 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 255249846 NYJYXELDYSTZFI-DBRJXKJASA-N 456.711 7.090 30 1 JKEF CC1(C)CCc2cc(S(=O)(=O)N(CC#N)Cc3cccc(Oc4ccccc4)c3)ccc2O1 299830898 ZBWAGGNEEAIPAK-UHFFFAOYSA-N 462.571 5.297 30 1 JKEF N#Cc1ccc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2c1 587110741 JEFMDYNZAPPMAM-UHFFFAOYSA-N 462.353 5.349 30 1 JKEF CC[C@@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)c2cc(C)cc(N)c2O1 587382814 SJZDKUNKCDMZRM-LBPRGKRZSA-N 473.282 5.795 30 1 JKEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc3[nH]c(-c4ccc(C#N)cc4)nc3c1)CC2=O 587478356 ARLACXNULGILGX-YTTGMZPUSA-N 499.570 6.669 30 1 JKEF O=C1C[C@@](c2ccc(F)cc2)(c2ccc(C#Cc3ccccc3)cc2)Oc2c1ccc1c2CCCC1 587510069 USCKVDMBRFINDO-XIFFEERXSA-N 472.559 7.013 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)N1 587709324 KXVSWGDMVDTNEB-RSKJOKDDSA-N 486.225 6.084 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962638630 MZSFXSDSFHSELI-ZWEKWIFMSA-N 494.513 5.628 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1-c1ccc(Cl)c(C(=O)O)c1 963195384 OREMFTQBNNMIIP-FQLXRVMXSA-N 478.979 6.918 30 1 JKEF CCCN1[C@H](C)Cc2ccccc2[C@]1(C[C@H](C#N)c1c(F)cccc1Cl)c1ccc(Cl)cc1 963226271 HIGHNNSHMQXJFL-LUHXOMTRSA-N 481.442 7.730 30 1 JKEF O=C(C[C@@H](Cc1ccc(Br)cc1)C(=O)O)[C@H](S)Cc1ccc(-c2ccccc2)cc1 1772586485 ZYMHBOHXPYYQFF-ZJSXRUAMSA-N 483.427 5.860 30 1 JKEF CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc(C#N)nc2ccc(OC)cc12 1772589231 RFBHOAIOQDBIPO-WISKQVLDSA-N 455.558 5.134 30 1 JKEF CCCCCCCCCCCCNC(=O)Nc1ccc(-c2nonc2-c2ccc(F)cc2)cc1 1772620464 QFSLXGHOIVXFID-UHFFFAOYSA-N 466.601 7.585 30 1 JKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@]1(c2ccc(Br)cc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c2ccc(O)cc2)CC1 2356615157 WVBUWBFQFCAYTH-COROXYKFSA-N 481.677 6.518 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356631507 FPJAYYQMRGEJMF-CGFFSHRQSA-N 456.711 6.176 30 1 JKEF C[C@@H](C[C@@H](C)C[C@H](C)C1=N[C@](C)(C(=O)O)CS1)C(=O)C=C(O)c1[nH]c(Cl)c(Cl)c1Cl 2356664562 ZQUHVOUFWOBOIQ-GGRBLDGOSA-N 495.856 6.120 30 1 JKEF C=C(CO)C(=O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356729691 BJWLOIPUZZBIEJ-XVFWSNMTSA-N 468.678 6.018 30 1 JKEF C=C(C)[C@H](C)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@]12C 2356784381 OJRFUDTXOBURFR-RIMQUXTNSA-N 458.771 7.776 30 1 JKEF CCOc1ccccc1/N=C(\O)[C@H](CC)N1C(=O)[C@H](C)N=C(c2ccccc2)c2ccccc21 9834015 GUZRPKLNEKPXKY-CVDCTZTESA-N 455.558 5.725 30 1 JKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)nc1 13489589 AGXJJWJDXVZXBF-RUZDIDTESA-N 474.351 5.838 30 1 JKEF COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1/C=C/c1ccncc1 14945479 KQDCXMIBORNZKK-AATRIKPKSA-N 468.513 5.450 30 1 JKEF O=C1C[C@H](c2ccc(C(F)(F)F)cc2)CC2=C1C(=O)[C@@H]1CC(Cl)=CC=C1N2Cc1ccccc1 27094988 LOGZNNKVHKBWEB-WIYYLYMNSA-N 483.917 6.517 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C 36350047 OSTAMXYKNBJWMB-SANMLTNESA-N 487.769 9.285 30 1 JKEF COc1ccccc1Cc1cc(-c2ccccc2)nnc1NN=C(c1ccccc1)c1ccccc1 43022065 HJXBVGTTXDMFRF-UHFFFAOYSA-N 470.576 6.608 30 1 JKEF CCCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 44247339 GOLXYWIDKOWDCQ-HYJYBNJOSA-N 458.602 5.133 30 1 JKEF N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)nc1 45168567 MCOPKBUBAXAMGS-UHFFFAOYSA-N 476.609 5.547 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](O)OC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 49867412 SQBGQDGSVYJBFL-GYALNEMVSA-N 486.693 5.898 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCCC 62238184 NUCHAKFKBXHDNC-WJOKGBTCSA-N 452.852 11.310 30 1 JKEF endogenous,in-man CCOP(=O)(OCC)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 64539078 WOGYBUWKSGBWHE-IWGRKNQJSA-N 480.328 6.526 30 1 JKEF Cc1cccc(C2C3=C(CC(C)(C)CC3=O)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)c1 71296976 KCGKMOSSWSHTHO-UHFFFAOYSA-N 483.612 5.421 30 1 JKEF O=C(COc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1)c1ccc(Cl)cc1 84729287 MUNGCOSOGVQKCN-CCVNUDIWSA-N 450.325 6.249 30 1 JKEF CC(/C=C/C(=O)NO)=C\c1cccc(OCc2ccc(COc3ccc4ccncc4c3)cc2)c1 95808134 XEGYFZCDQFDWBT-PLMHJAHASA-N 466.537 5.858 30 1 JKEF CCCCCCCCCCc1cn(CC[C@]2(C)CC[C@@]3(O2)C(C)=CC[C@H]2C(C)(C)CCC[C@@]23C)nn1 96914041 OEKPGFXEDREGQI-BNAYGLTLSA-N 497.812 8.842 30 1 JKEF Clc1ccc(/C=N/[C@@H]2Oc3ccccc3C[C@@H]2c2noc(-c3ccc(Cl)cc3)n2)cc1 103189991 QUADMZISTJBDIP-GVMHHDIUSA-N 450.325 6.207 30 1 JKEF Cc1cccc(C)c1Oc1cc(Nc2ccc(C#N)cc2)[nH]c(=O)c1I 103259665 CCJXHYINIZQOFF-UHFFFAOYSA-N 457.271 5.004 30 1 JKEF Cc1nc2cc(Br)ccc2nc1Oc1ccc(/C=N\c2ccc(Cl)cc2)cc1 473103925 NEXVDBFYRHCOFV-MXAYSNPKSA-N 452.739 6.897 30 1 JKEF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587074554 ZJFDCSICGGZSRN-DEOSSOPVSA-N 471.388 6.210 30 1 JKEF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cc2)cc1F 587147425 MHKCYQPDCKECFO-UHFFFAOYSA-N 466.438 5.600 30 1 JKEF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c(F)c2)c1 587147516 RHVCPODBJJODKS-UHFFFAOYSA-N 455.367 5.633 30 1 JKEF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239382 JWULEMBKUDKNRU-SRMJIJMDSA-N 464.488 5.008 30 1 JKEF C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535983 PNUAEQFGRSOECM-SHZXPIBKSA-N 484.636 5.956 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N(c1ccccc1)c1ccccc1 587878996 FIBPFLUAWQEDND-UHFFFAOYSA-N 485.414 7.174 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(Br)ccc(Cl)c1F 587894116 ABPOBIOKKNEDCV-UHFFFAOYSA-N 463.561 5.453 30 1 JKEF CCCCCCCCOc1cc2nc([C@H]3C[C@]3(C)c3ccccc3OC)[nH]c2cc1Br 587928637 AHIURXHDQSIIEP-NIYFSFCBSA-N 485.466 7.519 30 1 JKEF CCC[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccsc2CCN1Cc1cccn1C 962376294 VOLVWVZMJDVPIZ-NDEPHWFRSA-N 476.495 5.488 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1-c1ccc(Cl)c(C(=O)O)c1 963195421 OREMFTQBNNMIIP-URLMMPGGSA-N 478.979 6.918 30 1 JKEF CCCCCOc1ccc([C@@]2(c3ncco3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963197871 UHCKXAYRTHILSG-VEEOACQBSA-N 477.608 6.658 30 1 JKEF CCOC(=O)CC[C@@]1(c2cc(C)c(C)cc2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963209386 WLIGGOIDBKSYIG-VEEOACQBSA-N 466.625 6.322 30 1 JKEF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(C)Cc3ccc(C#N)cc3)nc(Cl)nc21 963928545 MWLULBGRLLXQSL-SANMLTNESA-N 472.980 5.158 30 1 JKEF Cc1ccc([C@@H](C#N)c2ccc([C@@]3(c4ccc(F)cc4)c4c(cnn4C)CCN3C)cc2)cc1 963953578 BGKSTBMUODTTPN-XRKRLSELSA-N 450.561 5.303 30 1 JKEF CCC(CC)c1cc(C)c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1n[nH]c(C)n1 1772578922 YXVNWMKXSIEHNY-UHFFFAOYSA-N 455.606 5.884 30 1 JKEF C=C(C)[C@@H]1C=CC2=C3CC[C@](C)([C@H](C)CC(=O)C=C(C)C(=O)O)[C@]3(C)CC[C@H]2[C@]1(C)CCC(=O)O 2356401661 LHSOCAVBGDWGDG-XTSBJGCASA-N 482.661 6.759 30 1 JKEF C=C(C)[C@H](O)CCC(C)=CCCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(OC)c1)O2 2356587159 ARHJSXAQFYRZKD-AUSIDOKSSA-N 468.546 5.115 30 1 JKEF COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N2C(=O)c4ccccc4[C@H]32)cc1OC 8756429 NSMMAJGXKKLWOT-XGCWNURASA-N 452.510 5.232 30 1 JKEF biogenic CCCCCCCCCCCCSC(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C 43273977 PFNZJSAJBBMSHQ-UHFFFAOYSA-N 465.769 9.509 30 1 JKEF CCCCCCCCCCCCCC[C@H](COCc1ccccc1)NC(=O)CCCC(=O)O 43285560 BACZPDDISHCEER-AREMUKBSSA-N 461.687 7.034 30 1 JKEF Cc1ccnc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)c1 45260306 NRMAOUGIIUFNED-YADARESESA-N 461.009 5.637 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(N(C)C)cc1 59786093 PYAFGMDQCGMELX-GYQJWXQKSA-N 480.605 5.082 30 1 JKEF CCOc1cc(/C=C(\Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)ccc1O 64553881 SGYGGQRJHGBAQE-WOJGMQOQSA-N 461.772 7.260 30 1 JKEF COc1ccc([C@H]2O[C@@H](c3ccc(OC)cc3)[C@H](C)C(=NNC(=S)Nc3ccccc3)[C@H]2C)cc1 71315944 SZGIBRNHGBOMHO-DCCACGOPSA-N 489.641 6.131 30 1 JKEF CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(C#N)cc1)CC(C)(C)O2 72175221 WLEXXSJDZXHSTE-IBGZPJMESA-N 452.580 5.494 30 1 JKEF CC1=C(CC(=O)Nc2ccc(C#N)cc2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 84741010 QEHJKYVNIZZCQP-UVDPMRKGSA-N 456.542 5.791 30 1 JKEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cc(Cl)cc(Cl)c2)cc(Cl)c1O 96913601 BCUHEBCQGUXCQV-UHFFFAOYSA-N 478.767 5.679 30 1 JKEF CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N\O)c1O 101422645 JLVVAYSKHQLKES-PLRJNAJWSA-N 465.999 5.775 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2sccc2c2cc(Cl)sc12 169336946 DHZWSYNYRHQEOJ-QHCPKHFHSA-N 480.183 9.046 30 1 JKEF CCC(C)(C)C[C@H]1CC([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@@]34C(=O)O)=NO1 169358610 NVMSUMKCADZEIG-FMXAGRETSA-N 455.639 5.882 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255251657 ODSSDTBFHAYYMD-GINJBLGOSA-N 468.766 8.596 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)[C@@H](O)C[C@@]3(C)CC[C@]21C 257433837 HFTWTHSIMCSLFQ-WIAGJKPCSA-N 486.693 5.383 30 1 JKEF endogenous,in-man C=C(C)[C@H]1CC[C@@](C)(O)[C@@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C2O)C1 473135154 LVXMXPFAKOESBU-CXDLDTBJSA-N 498.704 7.251 30 1 JKEF N#Cc1ccccc1Oc1ccc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1 584598426 WSECLOSWBXLDEI-UHFFFAOYSA-N 462.505 5.891 30 1 JKEF C=CCc1cccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587088003 HQUZAOMHBVLECH-MEYXOBLXSA-N 469.416 5.693 30 1 JKEF N#Cc1cc(Br)c2[nH]c(-c3ccccc3OCC(=O)Nc3ccccc3F)nc2c1 587154167 LTIONHVVLVVSMA-UHFFFAOYSA-N 465.282 5.021 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]([C@H]2CCC/C(=C\c3ccccc3)C2=O)(C(F)(F)F)N1 587709574 NPGDYGJWZLQXTD-XHDXHHMMSA-N 496.342 6.333 30 1 JKEF CC(C)(C)OC(=O)NC1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CC1 587882429 ZKZFOUFSJSDKNZ-UHFFFAOYSA-N 473.400 5.218 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(Br)ncc2[nH]1 587957523 MOQHKSGTTAIBMO-MDZDMXLPSA-N 490.574 9.471 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587960165 OINOVHLWRNZFSV-MDZDMXLPSA-N 494.743 9.638 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587961893 VCKFNDJQZDIHDS-MDZDMXLPSA-N 479.753 9.198 30 1 JKEF C[C@]1(c2ccc(-c3cccc(C#N)c3)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962701294 QOYWICDYOBJUFJ-LADGPHEKSA-N 454.423 5.246 30 1 JKEF CCCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 1772596703 HMTQUSFCYCOZIO-JSJVQHDDSA-N 491.716 7.139 30 1 JKEF CCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=N)n2CCCc1ccccc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n1cncc1[C@H](OCc1ccc(C#N)nc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 13489615 IXSAIGOWYFZUSH-RUZDIDTESA-N 489.457 5.430 30 1 JKEF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1 26577576 BYCNZNACMLNDQF-MMZFVREHSA-N 477.560 6.090 30 1 JKEF CC1(C)C[C@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O 33832328 MFGKQCGZFKURGT-LXDJRLHVSA-N 486.693 5.383 30 1 JKEF in-man O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2cc(-c3ccccc3)ccc21 36153303 FKTYCPRTBQEJFB-WEWMWRJBSA-N 484.621 5.223 30 1 JKEF COc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1 40392980 XPKQAAPWCHJKJY-NNFYUIBOSA-N 478.375 6.194 30 1 JKEF CCOC(=S)S/C(C(=O)/C=C/c1ccc(O)c(OC)c1)=C(O)\C=C\c1ccc(O)c(OC)c1 72172146 KIICQKQFPBSVMY-FCVBGZIBSA-N 488.583 5.235 30 1 JKEF C[C@H](C=O)CCCCC[C@H](CCC[C@H](/C=C/C(=O)O)Cc1cccc(O)c1)Cc1ccc(O)cc1 85510481 CJYSUGXMNOZRCH-FNZUCNJESA-N 480.645 6.712 30 1 JKEF biogenic,in-vitro C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)N3CCCC3)CC2)cc1Cl 95665451 ILYIPWUUMUHXCS-UHFFFAOYSA-N 483.052 5.579 30 1 JKEF COCCCOc1ncccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176916 HYBPNZVUFXQJGT-QHCPKHFHSA-N 492.597 5.351 30 1 JKEF CC[C@H](C)Sc1sc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccc(Cl)cc2)c1C#N 103301094 VVLBSPGWVPREEL-LRDDRELGSA-N 483.080 5.767 30 1 JKEF C=C[C@@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 169352734 HPVPSGZUWGCHEV-YWRUNAFVSA-N 478.012 5.224 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)/C=C4/C=C(C)C(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)O 238754626 MQNBEJYDXMQDNU-BGXYLKGSSA-N 466.662 7.236 30 1 JKEF C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 255258423 PDXRTNBNKNCEHU-VKURICQRSA-N 470.694 5.808 30 1 JKEF N#Cc1cc(Br)c2nc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)[nH]c2c1 586983823 JLQBZFVKRUIEQA-UHFFFAOYSA-N 496.162 5.879 30 1 JKEF CCCCCCCCC[C@]1(CC(=O)N[C@H]2CCCCC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587513839 USDLWVTWYMFCFL-SETSBSEESA-N 481.677 6.428 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2ccc(F)c(F)c2)N1 587726155 VHNCFGGUGUBFDI-IPQOISQHSA-N 475.312 5.267 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](C#N)c2nc3ccccc3s2)N1 587858228 PKVSTEPIDMCGLY-HBVFZEQNSA-N 492.417 6.283 30 1 JKEF CC(C)COc1cc2oc(C(=O)O)cc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886106 BZHACIFYWAZUAI-UHFFFAOYSA-N 474.340 5.183 30 1 JKEF Cc1c(I)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587894882 GBDKBAOSVXEZGE-UHFFFAOYSA-N 492.571 5.270 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 587908572 BNPWFZVNZVWSJU-SANMLTNESA-N 467.949 5.093 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccc(Br)cc1)c1cccnc1 963189703 DAJWPYJHZPZMRY-VSGBNLITSA-N 480.409 6.259 30 1 JKEF COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193122 KPLPFVUIQXQMJG-XCZPVHLTSA-N 480.417 5.207 30 1 JKEF C[C@]1(c2cccc(Br)c2S(C)(=O)=O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193218 RXIXSEPSBWMKNA-UKILVPOCSA-N 495.442 5.239 30 1 JKEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)cc1 963230416 PJGBXEDBIBHIMT-IFCHPVLMSA-N 492.663 6.618 30 1 JKEF 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6.761 30 1 JKEF COc1ccc(CCN(CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)C2CC2)cc1OC 299840280 WUBWZGWRVYUULJ-LJAQVGFWSA-N 480.649 5.626 30 1 JKEF CCCCCCCCCCCCCC(=O)N1CCC[N@+](C)(Cc2cccc([N+](=O)[O-])c2)CC1 299844814 LEBAWIFNMBANRK-PMERELPUSA-N 460.683 6.475 30 1 JKEF Cc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(C)cc5)cc4)[n+]3C)cc2)cc1 473092001 ROSZSNOYEZRGDO-UHFFFAOYSA-N 474.627 7.262 30 1 JKEF C#CCN(Cc1nc2ccc(Br)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190973 QSKAFSYCFXYKRQ-UHFFFAOYSA-N 486.369 5.710 30 1 JKEF N#CC[C@]1(c2ccc(I)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337725 ONKTYMKSGCKMTQ-FYYLOGMGSA-N 499.279 5.304 30 1 JKEF C=CCOc1cc(Cl)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587695295 RBHZXGHQCMBQNA-QKVFXAPYSA-N 454.767 5.829 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])c(NC2CCCC2)cc1F 587893308 QBYMSPVVTBYBOL-UHFFFAOYSA-N 464.324 5.106 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)-c1cc(Br)ccc1C(=O)C2=O 587908325 ZBIBKLODIYLDGE-UHFFFAOYSA-N 451.703 5.557 30 1 JKEF CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C#Cc4cc(Cl)ccc4OC)cc3)nc12 587914458 GAOKBWKIMQKCIV-UHFFFAOYSA-N 499.876 5.654 30 1 JKEF COc1ccc(Cl)cc1C#Cc1c(I)cc(Cl)c(F)c1Cl 587917866 UITXRBRCCLSBKA-UHFFFAOYSA-N 455.481 5.799 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)o2)cc1 587920154 BMAIGKBUBZJULK-HMAPJEAMSA-N 465.983 5.839 30 1 JKEF Cc1c(F)ccc2c1[C@](C)(c1ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc1)NCC2 962093124 OSFIREMAEWJXEJ-MHZLTWQESA-N 460.936 5.485 30 1 JKEF CN1C(=O)C[C@H]2CN[C@@](CCc3cc(F)cc(Cl)c3)(c3ccc(C#N)cc3)c3cccc1c32 963028308 MCDOAZXXDAXRJP-PPHZAIPVSA-N 459.952 5.280 30 1 JKEF CC1(C)OB(c2c[nH]c([C@]3(C(Cl)(Cl)Cl)c4ccc(F)cc4C[C@@H]4CCCN43)c2)OC1(C)C 963093632 ANCGWXIAIXLJAG-JTSKRJEESA-N 499.650 5.087 30 1 JKEF N#Cc1cccc(-c2nc3ccc([C@]4(c5ccccc5)NCCc5c(C(=O)O)cccc54)cc3[nH]2)c1 963125025 RRFXTFWHHFZCJI-PMERELPUSA-N 470.532 5.237 30 1 JKEF C[C@@]1(c2ccccc2NC(=O)OCC(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194704 OEQUXLRTCWFTBV-RSXGOPAZSA-N 479.502 6.184 30 1 JKEF C=C(C)[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)C(=O)CC[C@@]54C)[C@@]3(C)CC[C@@]23C[C@H]1OC3=O 2356339998 FBKSKAJRUZAKSW-JSYNJOGYSA-N 452.679 6.748 30 1 JKEF C=C[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)CC2 2356423262 SSTQCFOALRQNFH-CTVYECAOSA-N 454.739 7.306 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@H](CNC(=N)NC)C[C@@]34CC[C@@H](CNC)C4)s2)s1 2356509335 LYRQATBNALYNJY-JMLSTEMRSA-N 496.746 5.197 30 1 JKEF CC(C)=CCC[C@]1(C)Oc2cc(O)c(C(=O)C=Cc3ccccc3)c3c2[C@H]2C[C@@](C)(CC[C@H]21)O3 2356510831 NKBUISMJNXPLNL-LHMMEHJJSA-N 458.598 7.221 30 1 JKEF CCCCC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3[C@@](C)(CC)CCC[C@]32C)[C@@H]2CC=C(C(C)=O)[C@@H]3[C@H](O)C[C@]213 2356786411 AQRUIEOEQIZJGA-IAFMUFIISA-N 498.748 7.034 30 1 JKEF C=C1CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CCC(C)=CCCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 2356868368 XARYNLWCOQDAPV-QXPIXXMASA-N 468.766 9.360 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2775844 RMQFSVTYXJBZAY-PSSZRKIYSA-N 481.976 6.209 30 1 JKEF O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCC(c1ccccc1)c1ccccc1 28604490 NCUVJJQFVNGBTQ-LJAQVGFWSA-N 494.591 5.481 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C 36350044 OSTAMXYKNBJWMB-AREMUKBSSA-N 487.769 9.285 30 1 JKEF Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12 40955128 REVNTLJVVFYWNE-UHFFFAOYSA-N 480.616 5.170 30 1 JKEF CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](O[P@@](=O)(O)OCC[N+](C)(C)C)O1 43226700 NYCRPQCMEBWRGC-DQEYMECFSA-O 494.674 6.787 30 1 JKEF Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCCCN5)cc34)cc2Cl)c1 45167732 UAEMWPZDQUTZQF-LJQANCHMSA-N 493.007 6.300 30 1 JKEF CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3cc(F)ccc3[nH]2)o1 118045839 BPCDCTRGBDOCQS-FQEVSTJZSA-N 492.532 5.516 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](C=O)[C@@]34C)[C@H]12 118937480 SLWJVQQNDGLXTK-AUAXZZBGSA-N 470.694 6.124 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC[C@@H](C)CCCCCC 136836623 RGEACQPFWDXJAF-OIDHKYIRSA-N 492.961 13.611 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C=O)CC[C@]23C)C1(C)C 166150642 RVSZZPCRCJYAEU-IBVIPCGLSA-N 482.749 7.775 30 1 JKEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(OCc2c(F)cccc2Cl)cc1 169688828 UVHGQLPJEJGKND-BXZDMCNWSA-N 490.918 6.283 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCCC(=O)O 238754194 WZAKFPBPCOYVLH-LWDZIVGISA-N 488.753 7.151 30 1 JKEF CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 257404303 DFSIQVYXMRYQGI-DWQIYAQKSA-N 468.678 6.189 30 1 JKEF endogenous,in-man CCNCC1=C(C(=O)OCC)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299858306 DPLIWYSJVDOYHZ-RUZDIDTESA-N 458.602 5.110 30 1 JKEF O=C1c2ccc(O)cc2O[C@@]2(CCCc3nc(C#Cc4ccccc4)ccc32)[C@H]1c1ccc(F)cc1 587350095 WSTJQPVJARIQLT-IGYGKHONSA-N 475.519 5.917 30 1 JKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C[C@@](F)(Cl)C(F)(F)Br 587626128 QSAGZKJORAVIOG-NSHDSACASA-N 476.564 6.949 30 1 JKEF CCCCCCCCCCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797517 VTOYNLXMFCXHCK-BCHFMIIMSA-N 476.474 7.731 30 1 JKEF COC1=C(OC)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C)=C(CC=C(C)C)C1=O 587811639 XACSIDYTKSOAAT-ZAMGYDSWSA-N 464.375 5.078 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccccc1)C1C(=O)c2ccccc2C1=O 963191400 OLLNETCKILEUEQ-GMCHKSTQSA-N 468.556 5.749 30 1 JKEF CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccccc1CC[C@H]2c1ccc([N+](=O)[O-])c(C#N)c1 963226196 GWFYOTLDLKYMMF-MSLDTUSLSA-N 451.570 6.097 30 1 JKEF CO[C@H]1O[C@@]2(C=C(C)C(=O)O2)C[C@@H]1[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C 1857632812 BITNKCGZAOAJNA-OWLKQIDPSA-N 494.672 5.979 30 1 JKEF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@]1(C)CC[C@]1(C)C3=C(C[C@H]4O[C@@]412)[C@@]1(C)CO[C@@H](C3)OC1=O 2356414957 WISPZIFZZQZKJH-LXHCDJQISA-N 484.677 5.998 30 1 JKEF C=C(C)[C@@H](CC=C(C)CCC=C(C)C)Cc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12 2356433448 JTTFEYFSONRJOU-SFHVURJKSA-N 464.558 6.586 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(C[C@H](O)[C@@H]4C(C)(C)[C@@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356444046 IFIRKWSYYGKSNK-ACVSCAHOSA-N 458.727 5.966 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc4)C3)CC[C@H](C3CCCCC3)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356460381 RYHJGKNGEHUYEI-SXQZRRPASA-N 486.784 8.779 30 1 JKEF C=CCCCC[C@H](C)[C@H](CCCCCCCC[C@@H](C)C=CC=C(C)C(=O)N[C@H](C)CO)OC(=N)O 2356476924 MQZZDNJDULBWLQ-PTJMHOJZSA-N 492.745 7.003 30 1 JKEF C=C1CC[C@H](Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)[C@]2(C)CC[C@H](C(C)(C)O)C[C@H]12 2356482055 GRFCHBMZQFKXEH-IXWSHXFHSA-N 472.622 5.547 30 1 JKEF C=C(C)[C@@H]1C[C@H](C(=O)O)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 2356521092 JDTXYCYXYUMLJM-CCISYTMQSA-N 454.695 7.154 30 1 JKEF CC1(C)O[C@H]1CC[C@@]1(C)C=C(C=CC=CC2=C[C@](C)(CC[C@@H]3OC3(C)C)[C@@H](O)CC2)CC[C@@H]1O 2356550409 FJTVRYAPINZQRK-SUAVODKESA-N 470.694 6.189 30 1 JKEF CCC[C@H](C(=O)O)C1=C2O[C@H](C)[C@H](C)C(=O)C2=C(O)[C@@](CCCCCC=C(C)C)(CC(C)C)C1=O 2356725067 HXGMLYVTDMPUTO-BIUVKTSWSA-N 488.665 6.709 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)CC(=O)C=C(C)CCC=C(C)[C@@H](O)C[C@@H](O)C(C)(C)O)c1 2356737582 FCBZAFLSSSPAHC-RRPNLBNLSA-N 488.665 5.016 30 1 JKEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(COC(=O)[C@@H]4[C@H](C)CC[C@@H]4[C@H](C)C=O)CCC[C@]23C)C1 2356759181 PSLAWDGDEIWCAF-XSZBGDIQSA-N 454.695 7.162 30 1 JKEF C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]12C 2356780634 FTAGJUIGTTZRGX-KVGFPYSPSA-N 460.743 6.501 30 1 JKEF CSc1ccc(/C=C2\N=C(c3ccccc3)N(/N=C/c3cc4cc(C)ccc4nc3Cl)C2=O)cc1 6019486 DXDXBBOEXDPNRT-KBOXTYINSA-N 497.023 6.583 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCC)[C@@H]1O 27094668 ADZONBROLVQJSC-IPPSHBSOSA-N 472.754 7.121 30 1 JKEF C=C1C[C@H]2C(=CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)O)[C@@H]12 34509432 XDDHMJIDSMQIEG-BCFCAPGXSA-N 452.679 7.384 30 1 JKEF CC1=NN(c2ccc(Cl)cc2)[C@@H](Sc2ccc(F)cc2)[C@H]1/C=N/OC(=O)c1ccccc1 40393835 URXHIWTVDJSDIM-HSVOKWCKSA-N 467.953 6.252 30 1 JKEF CC(=O)NCCSC(=O)/C=C/c1ccc(OC/C=C(/C)CC/C=C(/C)CCC=C(C)C)cc1 40409253 KICQODLXCSGWLK-GRPHIBLASA-N 469.691 6.894 30 1 JKEF C=C[C@@]1(C)Cc2c(OC(=O)c3ccccc3)ccc(OC(=O)c3ccccc3)c2C[C@@H]1C(=C)C 43060694 OSQJOIHYNLYGDZ-RNAHPLFWSA-N 452.550 6.608 30 1 JKEF biogenic N#CCc1c(C(=O)NCc2ccccc2F)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45337912 IQOQDLZIWMLGJL-UHFFFAOYSA-N 479.342 5.981 30 1 JKEF Cc1ccc(S(=O)(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Br)cc2)cc1 64516491 VJRQIVSHBNMKIJ-OEAKJJBVSA-N 480.383 5.937 30 1 JKEF C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccc(F)cc2)OC1=O 68151221 CXOMXTMPKJRZRV-WRONEBCDSA-N 487.575 5.930 30 1 JKEF C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 73168871 JODDSEWWVIRFAR-CZJOGIJPSA-N 479.617 5.142 30 1 JKEF N#CC1(NC(=O)[C@H](CC2CCCCC2)N[C@@H](c2cccc(Br)c2)C(F)(F)F)CC1 82065762 TZJWFGXRBZETPF-ROUUACIJSA-N 472.349 5.153 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC 84596784 WWXQUSOMQZYPOO-NRFANRHFSA-N 452.569 5.915 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@@]1(O)CC(=O)c2c(O)cc(O)cc2O1 85568604 FFKXVKSBBRVQCC-PMERELPUSA-N 490.725 8.574 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H](O)CN1CCN(C[C@@H](O)CCCC)CC1 89470192 CRZQHIQMCQWGTE-WUFINQPMSA-N 454.784 6.387 30 1 JKEF Cc1c2c(nn1-c1ccc(C(=O)/C=C/c3ccc(F)cc3)cc1)-c1ccccc1S(=O)(=O)N2C 103274684 RIOSVLDQNLHPSF-CXUHLZMHSA-N 473.529 5.021 30 1 JKEF C=CCN1[C@H]2CC[C@H]1[C@H]1CC[C@H]2N1[C@@H](c1ccc(C(=O)NC2CCCCC2)cc1)c1cccc(O)c1 117710354 OEXTYYDZWQLXHD-NODASKEBSA-N 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WXZMJXNGGUJSIL-AJNNAGPSSA-N 477.689 6.967 30 1 JKEF COc1cc(Nc2c(C#N)cnc3ccc(/C=C/CCN4CCOCC4)cc23)c(Cl)cc1Cl 49052796 UGAHJWPETPCBFZ-DUXPYHPUSA-N 483.399 5.901 30 1 JKEF CCCCCCCCCCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 49775425 NMBRVQFJGSDIBO-FAOMPSFFSA-N 451.739 8.065 30 1 JKEF CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 71315882 SDWILHVHHPZLHC-UHFFFAOYSA-N 487.575 5.251 30 1 JKEF COc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2)cc1 72176556 LNMXBXYGCZLDPU-YOVYXIJGSA-N 499.544 5.526 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC 85974358 FMVLYJUATISDME-UHFFFAOYSA-N 492.873 11.477 30 1 JKEF endogenous,in-man N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1cc2cc(Cl)ccc2nc1Cl 103278622 VOTLRNPJFRWQDC-UHFFFAOYSA-N 482.783 6.734 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H](C)C(=O)O 118912759 HTNUCKDQVIZWMJ-JRAAQWJMSA-N 468.722 7.688 30 1 JKEF endogenous,in-man C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)C(=O)O 118937202 HTNUCKDQVIZWMJ-SJYPLTOZSA-N 468.722 7.688 30 1 JKEF endogenous,in-man C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C=O)CC[C@H](O)CC1=C[C@@H]3OC(C)=O)C(C)C 137581623 IBIAIUYXFVWVBU-VGBUTIAVSA-N 470.694 6.275 30 1 JKEF COc1ccc([C@@H]2N[C@@H](c3ccc(OC)cc3)[C@@H]3CCC[C@@H]2C3=NOCc2ccccc2)cc1 169289628 CWGIEAIFCKLWGX-LJWNLINESA-N 456.586 6.079 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@@H]1CC3)C(C)C 255223452 KQQMOVHAKODMNU-UYRZDQAFSA-N 454.739 8.660 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3cccnc3SCC(=O)O)nc2cc1Br 586967325 UKLXBDKPSYLIBY-UHFFFAOYSA-N 492.439 6.303 30 1 JKEF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587118777 OXJKUXVRQPVQLR-LLVKDONJSA-N 481.507 5.635 30 1 JKEF C#CCN(Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190619 LOGXHNRILSOXTM-UHFFFAOYSA-N 479.433 5.504 30 1 JKEF N#Cc1ccc2c(C(=O)c3nn4c(C(F)(F)F)cc(-c5cccs5)nc4c3Cl)coc2c1 587278346 PBMPLUHVADEVLF-UHFFFAOYSA-N 472.835 5.979 30 1 JKEF C=CCCOc1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542461 YGNOTNHXMIOPNX-QPPBQGQZSA-N 467.315 5.813 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2C(C)=C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587838804 PNHIHTZQQLCJMS-HFEACAFLSA-N 458.371 5.102 30 1 JKEF O=C(O)/C=C\c1ccc(OCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883219 BENBWAQWTPYUSF-ZROIWOOFSA-N 494.374 5.381 30 1 JKEF CCc1ccc(OCC(=O)Nc2ccc(Cl)c(C#Cc3cc(Cl)ccc3OC)c2)cc1 587901701 OAAYXINLNVTHBK-UHFFFAOYSA-N 454.353 5.982 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587960053 NRYTVEBWMBYCJS-KTKRTIGZSA-N 496.677 10.471 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)c(F)c(F)c2[nH]1 587963492 YEFCOYKVHXERQO-SCDIEPQHSA-N 463.012 7.431 30 1 JKEF CCCCCCC[C@H](O)C[C@@]1(CCc2ccc(O)c(OC)c2)N[C@H](CC)Cc2c1[nH]c1ccccc21 962941895 FLAWQCAMNNYQJM-ULPIOCOXSA-N 492.704 6.746 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCN(Cc1ccccc1)C[C@H]2C(F)(F)F 963189614 LPGUOBJBTVQTEA-FCEKVYKBSA-N 475.558 6.089 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cn(-c2ccccc2Br)nn1 963191435 OREMYWNEBWQGDD-RPBOFIJWSA-N 470.374 5.242 30 1 JKEF COc1ccc(F)c(-c2ccc([C@@H]3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C#N)c1 1772638764 BYHQPDRYAMAQDJ-IGKIAQTJSA-N 471.528 6.408 30 1 JKEF COc1ccc(N=C(Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)C(F)(F)F)cc1 1857535041 KDEWDSDJQLMWDV-UHFFFAOYSA-N 497.473 6.757 30 1 JKEF CC(C)C1=C2OC(C)(C)[C@H]3C[C@@]45O[C@]4(C)[C@H](O)C[C@@]4(CC[C@H]6C(C)(C)CCC[C@]67C[C@]54[C@@]23O7)C1=O 1857549531 XEOVNRPERAJDAH-TVFNXENMSA-N 482.661 5.091 30 1 JKEF Cc1cc(-c2ccc(C#N)c(F)c2)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2ccsc12 1857581963 CCYVBNSFVWPODJ-UHFFFAOYSA-N 477.524 7.085 30 1 JKEF CCOc1cc(-c2ccc(C#N)cc2)cc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1 1857746202 QKLGXYYZBMKNEI-BHDXATSKSA-N 496.695 7.426 30 1 JKEF CCCCCCC=CCCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O 2356306847 KEZISDWLSNVTCF-UHFFFAOYSA-N 474.814 11.122 30 1 JKEF C=C1C=C2[C@@]34CC=C[C@@H]5C[C@H](C[C@@H](CO)Cc6cc[nH]c6)C[C@@]25CC[C@@H]3CC=C[C@]42[C@@H]1C2(C)C 2356353921 DMCUPCLZQHERCE-DRLNLLNRSA-N 455.686 7.023 30 1 JKEF C=C[C@@H]1CN2Cc3c([nH]c4cc(O)ccc34)C[C@@H]2C[C@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C 2356400114 QJDLOCYEHOVIBV-SJUQETRFSA-N 466.629 5.523 30 1 JKEF C=C(CO)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356444103 KLNFSIALEXSFON-XNAYJONCSA-N 486.693 5.241 30 1 JKEF CO[C@@H]1C=C2[C@H](CC[C@H](O)C2(C)C)[C@]2(C=O)CC[C@]3(C)[C@H]([C@H](C)CC=CC(C)(C)O)CC[C@@]3(C)[C@@H]12 2356494605 JOPVMQUOZBWPHT-RHMIKTOFSA-N 486.737 6.110 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]3CC[C@]12C 2356541916 ZMCRUDHUTIZNBA-KDWWCURKSA-N 456.711 7.566 30 1 JKEF CCCCCCC=CCCCCC[C@H](CC1(c2ccccc2)CCCC1)[C@H](C(=O)O)[C@H](C)O 2356584371 CIRGOMPZZXQZIF-ZRRKCSAHSA-N 456.711 8.063 30 1 JKEF C=CC(C)(C)C1=Nc2c(CC=C(C)C)cc(CC=C(C)C)cc2C1=Cc1[nH]c(=O)c(=O)[nH]c1O 2356602930 QBHLUAIWFDJXQG-UHFFFAOYSA-N 459.590 5.625 30 1 JKEF CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=Cc2oc3cc(O)c4c(c3c(=O)c21)OC(C)(C)[C@H](O)C4 2356655390 DGXWRPLNNOCAPN-OAQYLSRUSA-N 480.557 5.005 30 1 JKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@]12OC 2356797578 ODENWPGENWWGAD-BYIDJLFXSA-N 458.727 6.685 30 1 JKEF O=C1/C(=C/c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12 8400416 FTOJURKURBDWJH-HVDWSURWSA-N 498.608 5.444 30 1 JKEF CCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1 14255551 TZPGCGKYHPPJRL-UHFFFAOYSA-N 469.714 9.419 30 1 JKEF C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@@H](C)CC/C=C(/C)C(=O)OC)[C@]3(C)CC[C@]23C[C@]13CCC(=O)O 14693803 IVXMRCQSVUIHRC-JSGRVTRRSA-N 484.721 7.582 30 1 JKEF endogenous,in-man CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 20058031 WREMQRJLUMVNCI-LROSEOONSA-N 465.977 5.749 30 1 JKEF CC(C)(Cc1ccc(F)cc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27761164 OQZXYHKQDDFAIU-NBFAXIKSSA-N 452.526 5.203 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1 36160390 POCJYRBWXUPSAF-DEOSSOPVSA-N 452.749 6.772 30 1 JKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCCN(C)C)NC(=O)C(C)(C)C 38156698 UAJCZBPGGHQBNM-QKTRXYFASA-N 497.765 5.423 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCS(=O)(=O)C(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 49068714 NTTBIQLUSQTTIQ-LKSSLPMYSA-N 462.696 5.287 30 1 JKEF COc1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)cc1 64503894 SHUAYWWVUREFRO-HYARGMPZSA-N 457.364 6.754 30 1 JKEF Fc1ccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)[C@H]3CCCCN23)cc1 66259979 SWCXGDFSNNQZTB-COPCDDAFSA-N 484.415 7.036 30 1 JKEF N#Cc1cc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2Cl)ccc1-c1ccccc1 71332373 OAXZPTTYXBVVPR-UHFFFAOYSA-N 474.951 6.984 30 1 JKEF N#Cc1ccc(-c2nc(NCc3ccccc3)ncc2C(=O)NCc2ccccc2C(F)(F)F)cc1 82154519 ADYJFTWRAADSKK-UHFFFAOYSA-N 487.485 5.576 30 1 JKEF CCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1 84655160 QGHPQPHQXAMSTF-MHZLTWQESA-N 492.656 5.671 30 1 JKEF C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(=C)C)CC[C@]4(C(=O)O)CC[C@]23C)C(C)(C)C1=O 84723118 CLFDIXZSSNLTHP-AJNNAGPSSA-N 466.706 7.464 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC 95580186 VRXYJHDZLJKPIN-INJOXJOKSA-N 486.674 8.961 30 1 JKEF COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 96176618 PJVPIVLODZGZQK-DEOSSOPVSA-N 461.583 5.995 30 1 JKEF CC1(C)CC=C(c2cc([C@]3(O)C[C@@]4(C)C=C[C@@](C)(C3)O4)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 100619449 XNSXNDURWCBTFS-KUMHGWDASA-N 472.589 5.212 30 1 JKEF C=C(C)CC[C@]1(C=C(C)C)C(=O)C2=C(O)[C@H](C)[C@H](C)OC2=C([C@H](CC(=O)O)c2ccccc2)C1=O 101689124 DZQLPLRGLQSWBS-VQCLNVSMSA-N 478.585 5.827 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)c(OCC)c1 103875000 QIXISOBEYCZCBM-VHVXKRGMSA-N 453.922 5.719 30 1 JKEF 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C=C1C(=O)O[C@@H]2CC(C)=C3[C@H]4C=C(C)[C@@]3(C[C@H]12)C[C@@]41C(=O)O[C@H]2[C@H]1C=C1[C@@H](C)CCC[C@H]1[C@H]2C 2356443259 GFRAJHDSORVFII-SZOIDAEQSA-N 460.614 5.701 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(C)CC[C@H]([C@H](C)Cc5cc(C)co5)[C@]4(C)CC[C@]34C[C@@]4(CCC(=O)OC)[C@@H]12 2356559108 XSIGSTVCMUBHQD-AEOSFYIWSA-N 494.672 6.430 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC=C(C)CC[C@@H](O)C(C)(C)O 2356713329 FRJFNDVEWYMTEN-AREMUKBSSA-N 458.639 5.742 30 1 JKEF C=CC=C(C)CC[C@@H]1CC=CC=C(C)[C@@H](O)CCCC=CC=CCCC[C@@H](C)C(=C)CC(=O)O1 2356729163 KQEFTMWZXVWRDZ-POLDFPFKSA-N 466.706 8.113 30 1 JKEF O=[N+]([O-])c1ccc(NN=C(CN2[CH]C=Cc3ccccc32)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 2356849488 ORZIZHUEMPZAOL-UHFFFAOYSA-N 462.873 5.668 30 1 JKEF C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21 12478912 YHKSVSKLVUWFBX-NRFANRHFSA-N 481.445 5.132 30 3 JKEF CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O 13406138 KPPHPIMYCLGAER-UHFFFAOYSA-N 468.678 7.573 30 1 JKEF endogenous,in-man CC(C)=CCc1c(C)c2c3c(c1O)C(=O)C1=C([C@H]4C=CC(C)(C)O[C@@H]4C=C1O)[C@]31O[C@H](C2)C(C)(C)O1 28637952 XBJUOMGRRJXLNS-WWZQVFMDSA-N 490.596 5.410 30 1 JKEF Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N(C)CC#N 29038332 GBUDBNJWJUFVEE-UHFFFAOYSA-N 474.409 5.099 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl 40429628 SLTDBCRLPSTKBX-HJPURHCSSA-N 456.369 5.918 30 1 JKEF Clc1ccc([C@H]2CCS/C(=N\c3ccc(CCNc4nc5ccccc5s4)cc3)N2)cc1 49035724 LECUTEIZFVHKFD-OAQYLSRUSA-N 479.074 7.060 30 1 JKEF CN(C)c1ccc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1 64504137 WRCRQSGIHOWNSP-HZHRSRAPSA-N 496.426 6.371 30 1 JKEF COc1ccc(S/C(=C/c2ccccc2OCc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1 64516124 PKYHSBVJBAEFHZ-TURZUDJPSA-N 487.020 7.944 30 1 JKEF COc1cc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccccc2Cl)cc(OC)c1 64527689 NCPJKNHIIVWEJZ-YDZHTSKRSA-N 491.392 5.849 30 1 JKEF CON[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 64527795 DEBAOVSKKCPBDP-BDANYOJNSA-N 499.736 6.571 30 1 JKEF O=S(=O)(/N=C(\O)Nc1ccc(C(F)(F)F)cc1)c1ccc(OCCCCN2CCCCC2)cc1 84602403 UPQJAYMNBTUYIC-UHFFFAOYSA-N 499.555 5.065 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 101925503 OUTAVSVBSZQSDJ-FHJRKMICSA-N 492.528 5.377 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1 101931032 FPFQPHPOJZNFKN-RJZGLOQKSA-N 491.584 5.868 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 103544315 AYHMOWLFNJYMTR-HGIAWBNFSA-N 497.975 5.741 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)[C@@H](O)C[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 118930108 TWKNDDJHVQUEJF-KKVXLWKRSA-N 458.727 5.968 30 1 JKEF in-man C=C(CO)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)O)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 138497707 CDQAURSWWWEFQJ-KDMHHBRNSA-N 472.710 6.372 30 1 JKEF C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(C)c(Cl)c2)[C@H](C#N)[C@@H]1c1ccco1 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455.276 6.678 30 1 JKEF CC(C)(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1ccc(F)cc1F 587626585 URPYOTVUVKQLAK-UHFFFAOYSA-N 464.356 7.034 30 1 JKEF C=CCOc1ccc([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)c1 587799685 BTMIGRVUWLAPLS-IVCQMTBJSA-N 468.366 5.685 30 1 JKEF CCOc1ccc(-c2nc(C#N)c3nc(NC(=O)OC(C)(C)C)n(-c4ccccc4OC)c3n2)cc1 1857609238 ICEWYBYSRBULTM-UHFFFAOYSA-N 486.532 5.108 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1ccc(O)cc1)=C1C(=O)O[C@H](CO)C1=O 1857624428 MNNMCDOZYMPKIW-RUZDIDTESA-N 473.654 5.704 30 1 JKEF COc1cc([C@H](CC=C(C)C)SC(=O)c2cccc(F)c2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857631688 AURXMPXICRTBFY-LDCIMFMESA-N 484.549 5.740 30 1 JKEF CN(CCc1ccccc1)c1ccc(C#N)c(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1 1911574716 TUGYZIMBJXPNGL-UHFFFAOYSA-N 492.589 5.574 30 1 JKEF CCOCC[C@@H]1CCC[C@]12C[C@H](C)[C@@]13CCC(C)=C1C[C@]21C[N@]2C[C@]24CCC[C@@H]4CC#CC[C@@]13C 2356368166 IXYIAHKQFOUIQM-BCVVIKDPSA-N 475.761 7.384 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O 2356401769 OBFLQEDGXMQGSC-MNBFSWGTSA-N 456.711 6.629 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C=O)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 2356542545 VLALQAQKXXCOSP-BYCWGJPFSA-N 484.721 6.501 30 1 JKEF CC1(C)C=CC2=C(O1)c1ccccc1C(=O)C2=C1C(=O)c2ccccc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464.646 6.793 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1Cc1c2nc2cccc3c2c1-c1ccccc1C3=O 587208420 WEUYJZGYVFKIRX-SUMWRGSESA-N 473.616 6.992 30 1 JKEF COc1ccc([C@H](C#N)[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(Cl)c1 587328547 VALFJWAEPIXXCB-ZWSUVBHBSA-N 451.881 5.618 30 1 JKEF Cc1ccc(C)n1-c1ccsc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611074 FAHZVDCPXGAJFW-NVQXNPDNSA-N 456.523 5.632 30 1 JKEF Cn1c(CO)cnc1Sc1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626595 VASADECXYIDSJK-UHFFFAOYSA-N 489.416 6.389 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(C(F)(F)F)cc1C(F)(F)F 587893100 UHDCNAHTGVMKLG-UHFFFAOYSA-N 468.224 5.936 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587960164 OINOVHLWRNZFSV-KTKRTIGZSA-N 494.743 9.638 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Br)cnc2[nH]1 587963418 VOYUIGFINPXHEK-RBTYNNGKSA-N 472.471 6.657 30 1 JKEF CCCCCCCC[C@]1(c2ccc(Br)cc2)NCCc2cc3cccc(OC)c3nc21 963060654 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474.726 5.489 30 1 JKEF CC(C)=CC(=O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C[C@H](O)[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356618975 PVEAHFBIPCFXKC-OIWOCKRTSA-N 470.694 5.664 30 1 JKEF C=C1C2=CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(C)C(=O)C=CC(C)(C)[C@H]1CC(=O)OC 2356637062 FXAFBVCVQVUWAF-BFXZCBNWSA-N 452.547 5.127 30 1 JKEF COCC1=CC[C@](C)(CC=CC(C)(C)OC)[C@H](C=COC(=O)C=C(C)C)[C@H](CC(C)=O)C1=O 2356661999 YDZFPWNHZGWHRB-OBTVHEKISA-N 460.611 5.144 30 1 JKEF CC[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@]4(C)C(=CC(=O)C5=C4C(=O)O[C@]5(C)O)[C@@]3(C)CC[C@H]12 2356775304 LEXVBVVQWQXNHX-NGEZGMEZSA-N 484.633 5.038 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](OC(C)=O)CC[C@@]3(C)C2=O)[C@]1(C)CCO)C(C)C 2356794550 LFZNWUYRISKNIH-UVDBXQQXSA-N 488.709 5.638 30 1 JKEF Cc1cc(Br)cn2c(Cc3ccccc3C(F)(F)F)c(-c3ccc(C#N)cc3)nc12 199365457 PSNDHUIADAMOAT-UHFFFAOYSA-N 470.292 6.554 30 3 JKEF CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)ccc1OCC#N 18067339 HWSFPBDZOPLPHL-WSQAOADOSA-N 470.554 5.187 30 1 JKEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCC(c1ccccc1)c1ccccc1 28604491 NCUVJJQFVNGBTQ-GDLZYMKVSA-N 494.591 5.481 30 1 JKEF CCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COCCCCCC[n+]2ccsc2)C1 38157475 IEMXPNWKCXZPCS-FQLXRVMXSA-N 496.822 7.735 30 1 JKEF O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(-c2ccccc2)cc1)NO 40576770 GNROOOCUIUTCOJ-VWLOTQADSA-N 489.572 5.043 30 1 JKEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 43569756 YIMHGPSYDOGBPI-SCAHIRPMSA-N 470.694 6.269 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OCCO[P@@](=O)(O)OC[C@H](N)C(=O)O 49723333 FVZASDTYRVWUBO-NRFANRHFSA-N 495.594 5.337 30 1 JKEF COC(=O)[C@H](c1ccc(I)cc1)[C@H]1CCCCN1Cc1cccc(N=[N+]=[N-])c1 66166540 LKXBBIBINAVJJG-WOJBJXKFSA-N 490.345 5.544 30 1 JKEF C=C(OC)[C@H](C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 66251064 JWTRQFFPEZDJDK-BIOXWOFXSA-N 454.695 7.306 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCC(=O)O 85661653 FIVMSLMTKGJUEI-OCOZRVBESA-N 478.846 11.570 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](C2CCCCC2)N1 95543059 QASJZOFLMNBLKV-IAPPQJPRSA-N 466.820 7.976 30 1 JKEF COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(/C)CCC[C@H](C)[C@H](O)C(=O)C=C(C)C)c1 101514831 HTVAGPUQOOAAEN-OEFOLUMXSA-N 456.623 5.806 30 1 JKEF O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2)cc1 103777917 GOSJTPMWDACDSL-FBCYGCLPSA-N 498.156 5.395 30 1 JKEF COc1cccc([C@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cccc(C(F)(F)F)c2)c1 103920214 JQCYSHVRDNSWGM-JOCHJYFZSA-N 456.464 6.810 30 1 JKEF Cc1cccc(C)c1N(C(=O)CC(C)C)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1 118362627 YBYCUBDRXLLDLK-UHFFFAOYSA-N 481.637 5.542 30 1 JKEF Cc1ccc(-c2nnc3n2CC[C@@H](c2ccc(C#N)cc2)C3)cc1NC(=O)c1ccc(NC(C)C)nc1 150212982 MIZVKPUIQUXKFI-JOCHJYFZSA-N 491.599 5.323 30 1 JKEF C=C1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C 225675286 KOMYJXDNJRPSFL-HZTMLPCWSA-N 466.750 8.516 30 1 JKEF CC(=O)O[C@@]12C(=O)C(=O)C(=C(O)C1=O)C/C=C(\C)CC/C=C(/C)CC/C=C(/C)C[C@@H]2C=C(C)C 238783613 BFLVHVWVDWTKSG-GKVLTVPGSA-N 468.590 5.597 30 1 JKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586910416 PAJZIPPRYMRCNF-LJQANCHMSA-N 462.434 6.250 30 1 JKEF N#Cc1cccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCCCCCC3)[nH]c12 587235938 FAPGLOHBBCYZTF-UHFFFAOYSA-N 490.607 6.913 30 1 JKEF CCCCOc1cc2oc(C(=O)O)cc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886986 YLXCRTOAKJMNKK-UHFFFAOYSA-N 474.340 5.327 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cccc(OC(F)(F)F)c2[nH]1 587959355 LSYFZLJHIUMWRQ-KTKRTIGZSA-N 494.686 10.212 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc3nc(C)ccc3c2[nH]1 587965883 ZNYMEJFBXXWYKJ-AANKKFFJSA-N 457.662 7.356 30 1 JKEF CCOc1ccc(Br)cc1/C=C1\Oc2cccc(OCc3ccccc3)c2C1=O 653850855 ZBSLRTKFVUYAHZ-HMAPJEAMSA-N 451.316 6.043 30 1 JKEF Cc1cccnc1[C@@]1(c2cccc(C#N)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645971 SHWFHQAZIBFBIC-GRKNLSHJSA-N 456.593 5.301 30 1 JKEF Cc1c(O)ccc2c1[C@@](C[C@@H](C#N)c1ccc(F)cc1)(c1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963474996 YLAOAWYMFQLHPY-HBTLOVQCSA-N 464.924 5.033 30 1 JKEF N#Cc1ccc2c(-c3ccc(CNCCCCCCN=c4cc[nH]c5ccccc45)cc3)csc2c1 1772604036 AJVOWLBLBOUTOW-UHFFFAOYSA-N 490.676 7.172 30 1 JKEF CC(C)CNc1nc(C#CCCC2CCCCC2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 1772609077 KENDFWCUUMWGKA-UHFFFAOYSA-N 483.660 6.068 30 1 JKEF C[C@@H]1C[C@@H](C)CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5ccc(C#N)cc5o4)n3)cc2)C1 1772620906 HIRAZOTVRKWBBH-IAGOWNOFSA-N 491.517 7.006 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 1857745007 NSPKUWYYMSXUEV-LBNVMWSVSA-N 467.565 5.655 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(OC)c5C)[C@]4(C)CC[C@]3(C)[C@@H]2C1 2356427606 GYLCOIJEIMQSGJ-LHJJSAIVSA-N 494.672 6.676 30 1 JKEF CO[C@@H]1O[C@H]([C@@H]2OC2(C)C)C[C@@H]1[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356441112 GAXWPVGTBQUYCI-XSZAUJEQSA-N 486.737 6.508 30 1 JKEF C=C1CCC=C(COCC2=CCCC(=C)[C@@H]3CC(C)(C)[C@@H]3CC2=O)C(=O)C[C@H]2[C@@H]1CC2(C)C 2356452103 DVMLAMKRQMRWRG-FATVKVNYSA-N 450.663 6.799 30 1 JKEF C=C(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CCC4=C(C[C@]35O[C@@H]5C[C@@]12C)C(=O)C=CC4(C)C 2356565627 FNMHRGADXLFVOB-DFCGXZGOSA-N 466.706 6.811 30 1 JKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@](C)(O)C(C)(C)[C@H]1CC3=O 2356689068 XDZBZZZZFVEVDG-WNGBITQUSA-N 456.755 8.128 30 1 JKEF C=CCCCC(=CCl)CC[C@@H](C)C=CCCC(=O)NCCC(=CC(=O)N1C(=O)C=C[C@@H]1C)OC 2356716529 PRVBXXHHHXSICY-VXKWHMMOSA-N 491.072 5.568 30 1 JKEF C=C1[C@H]2CC=C3[C@H](CC[C@]4(C)[C@H]([C@@H](CCC=C(C)C)C(=O)O)CC[C@@]34C)[C@]2(C)CC[C@H]1C(=O)OC 2356723516 LULGZZLPONLNRH-DCASIRBFSA-N 482.705 7.358 30 1 JKEF COC1=C(C)C2=C(C(=O)C1(C)C)[C@H](C(C)C)c1c(c(C)c(O)c3c1O[C@@H](c1ccccc1)CC3=O)O2 13376821 NJQFCQXFOHVYQJ-WOJBJXKFSA-N 488.580 6.323 30 1 JKEF biogenic COc1ccc([C@](C#N)(CCCNCc2c3ccccc3cc3ccccc23)C(C)C)cc1OC 13556924 LTJIEICMUPPKGH-HKBQPEDESA-N 466.625 6.998 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 13834900 PIOVAGORKCSPRM-GDTSQONKSA-N 468.678 6.477 30 1 JKEF COc1ccc(CCN(C)[C@H]2CCC[C@H]([C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC 13861386 GGMRORCMNUZGCM-VQGKEWTASA-N 494.676 5.872 30 1 JKEF C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C 22938803 PEOYUWUCKZVWCZ-UQARTHHBSA-N 477.693 5.627 30 1 JKEF O=C(O)C[C@@H]1CCCc2c1n(Cc1ccc(OCCCC#Cc3cccnc3)cc1)c1ccc(F)cc21 28089072 DOADCIRUVGSBTJ-DEOSSOPVSA-N 496.582 6.329 30 1 JKEF CCCCCCCCc1cnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)o1 34801598 DFFJRFOVPUGAIZ-UHFFFAOYSA-N 453.608 6.073 30 1 JKEF CCCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1 36310622 JPGAELIQPGNZNB-UHFFFAOYSA-N 465.590 6.507 30 1 JKEF CC(C)c1ccc(/C=C/C(=O)c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2O)cc1 84689237 QICLYLAWFJYUAF-XNTDXEJSSA-N 453.542 5.631 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/Oc5ccccc5)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 96928435 CDJFPGTUHPRGCF-NMGHUQOBSA-N 477.652 7.885 30 1 JKEF CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 100782954 HPOMATRGLHSHPK-POCVBHRRSA-N 462.674 7.294 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCC/C(NCc1cccc(OC)c1)=C1\C(=O)O[C@H](CO)C1=O 101515575 JJTRQPFRSASSFK-CJJGVWJISA-N 487.681 6.007 30 1 JKEF CC(C)=CCC/C(C)=C/CC[C@]1(C)[C@@H](CC=C(C)C)C[C@H]2C(=O)[C@]1(C(=O)C(C)C)C(=O)C=C2O 101690731 GIDRRUFFLKSLAL-MLFKBAFNSA-N 468.678 7.263 30 1 JKEF CCCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 102190315 JJALPXFJIIZPRV-HFQDTZRISA-O 494.674 6.199 30 1 JKEF C=C1/C(=C\C=C2/C[C@H](c3ccccc3)C[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 102194509 QSGFVSHXPKNUJN-NAMJMXGFSA-N 492.744 7.098 30 1 JKEF CO[C@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C[C@]45CC[C@H]6C(C)(C)[C@H](O)CC[C@]6(C)[C@]4(CC[C@@H]32)O5)C1(C)C 103554035 KXYFBHNGKKOKLF-FZGWCXJFSA-N 472.754 7.149 30 1 JKEF biogenic,in-vitro COC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 169728303 RYAAZIWNSRZHNY-AWJLRTIGSA-N 492.619 6.168 30 1 JKEF CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CN(C)CC2 207288788 MCHRYLWQZGOCBY-UHFFFAOYSA-N 452.664 6.060 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)[C@@H](C)C(=O)O 255259504 PMHCHLYGCHPBEC-XHJDEWCXSA-N 452.635 6.317 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255281161 XNZIMRUZBOZIBC-QTGNGODKSA-N 470.738 7.178 30 1 JKEF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2ccc(C#N)cc2[nH]1 587219398 AARJNHVTWKYWKK-HHHXNRCGSA-N 478.596 6.841 30 1 JKEF C#CCOc1c(CC=C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587599554 XVVPUZHCURJXOP-CUBQBAPOSA-N 456.494 5.234 30 1 JKEF Cc1cccc2c3c(ccc12)C1=C(C(=O)[C@@]32Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@H](C)CO1 587606460 CRNMJIMPTBADFD-VCYBLUHZSA-N 490.511 5.671 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(C(F)(F)F)ccc2N)(C(F)(F)F)N1 587710955 IBYWHVHOUJCMDN-PWJLMRLQSA-N 471.214 5.529 30 1 JKEF N#CCCCC[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962920244 MFTMXOLGXARXTD-BDYUSTAISA-N 460.505 5.250 30 1 JKEF CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@H]2Sc1ccc(Br)cc1 1772590909 XUTHXJCPDXSTRG-NRFANRHFSA-N 496.434 5.714 30 1 JKEF C#CCN[C@@H]1CCc2c(OCCc3cc(NC(=O)c4cccc(F)c4)ccc3Cl)cccc21 1857580778 LIVJIKIFOUOROR-RUZDIDTESA-N 462.952 5.563 30 1 JKEF C=C(CC[C@H](C(=O)NO)[C@@H]1[C@H](O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C)C(C)C 2356409291 DZQNCRTYVJJKBZ-TVWGUNGHSA-N 497.720 6.166 30 1 JKEF CCCCCCCCC[C@H]1O[C@H](CCC(C)=CCOc2ccc3ccc(=O)oc3c2)C(C)(C)O1 2356579707 COFMHXHAPDJJRN-IAPPQJPRSA-N 470.650 7.559 30 1 JKEF C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@@H]2C(C)=CC[C@@H]3C(=C)[C@H](C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2356682105 NEULYSAPCBXJEG-GKMLUDCUSA-N 468.678 7.436 30 1 JKEF 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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 29398188 GWHDHILFRQOENH-YDWHAKFJSA-N 454.695 7.298 30 1 JKEF CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3cc4cc(Cl)ccc4[nH]3)cc2OC)C=C1 43278930 KGULPCYSGUXAPF-CLCOLTQESA-N 478.080 9.098 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)NC[C@H](COP(=O)(O)O)OCC 43598963 WDPLVKQQISOEKQ-JOCHJYFZSA-N 465.612 5.879 30 1 JKEF CCN(CC)CCC[C@H](C)/N=C(\Nc1ccc(C#N)cc1O)Nc1ccccc1Br 45228419 YZGZPIRKUCFNPM-KRWDZBQOSA-N 472.431 5.417 30 1 JKEF Cc1cc(C)cc(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)c1 64516119 LRDQEYDFJLWBMU-OEAKJJBVSA-N 487.390 6.044 30 1 JKEF C=C(C)[C@H](CC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21)OO 66251504 HASDXLPYERWHOW-WOALYQRUSA-N 484.677 6.527 30 1 JKEF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)O 82055643 FUASLTSOBLUXDD-NRFANRHFSA-N 487.980 5.626 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 82149581 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498.467 6.471 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)CCCCCCCCCCCC 218812368 ZSSMIMANEFCSPK-SAIUNTKASA-N 464.907 12.831 30 1 JKEF Cc1ccc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)nc1 221567707 FSWOJNJQLYOEKX-RPBOFIJWSA-N 480.568 5.597 30 1 JKEF C=C(COC[C@@H](O)COC(=O)CCC/C=C/C/C=C\C/C=C\C/C=C/CCCCC)C(=O)O 238745194 FIJYMRQZNFLPII-BLLIBUKVSA-N 462.627 5.694 30 1 JKEF C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 238758486 GGEQKNGOLPKLAU-XKHWUHGNSA-N 468.678 7.580 30 1 JKEF Clc1ccc2nc3cn(CC#CCn4ccc5c6cc(Cl)ccc6nc-5c4)ccc-3c2c1 377813260 CDHAGEOBOKMENN-UHFFFAOYSA-N 455.348 6.606 30 1 JKEF Fc1c(F)c(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c(F)c(F)c1S 587134131 IMEFLHSNYLUQAN-UHFFFAOYSA-N 461.156 5.736 30 1 JKEF CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587388810 GXTDJYXRPCTXHF-SHQCIBLASA-N 456.627 5.440 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(s1)-c1sc(Br)cc1C2 587898564 JDNDZGVZQVTYDV-UHFFFAOYSA-N 497.266 6.161 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(S(=O)(=O)NCc2ccccc2)c1 587913754 FWFFHGAUQPDZHD-UHFFFAOYSA-N 479.907 5.246 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(C(C)=O)cc2[nH]1 587960175 OLTYISUWVCDRTH-ZHACJKMWSA-N 452.727 9.516 30 1 JKEF CCn1cc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccc(C(F)(F)F)cc2)cc1C#N 962674323 KMBRKYLCOYLUGV-HSZRJFAPSA-N 483.490 5.204 30 1 JKEF CCCCCCCCCCOc1ccc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962760242 DWOAFLPKERIUTA-JWQCQUIFSA-N 461.568 6.941 30 1 JKEF C[C@]1([C@@H]2Cc3c(c(O)c4ccccc4c3O)O2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194814 UMFHVVZCKCIDKZ-DIIXFEDBSA-N 462.549 5.593 30 1 JKEF C[C@]1([C@H]2Cc3c(c(O)c4ccccc4c3O)O2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194815 UMFHVVZCKCIDKZ-LUXHBGHRSA-N 462.549 5.593 30 1 JKEF CCCCCCCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OCC)cc1 1857559449 MKSIUVRPUDJTKJ-UHFFFAOYSA-N 470.031 5.922 30 1 JKEF O=C1/C(=C/c2ccccc2F)CN(c2nc(-c3ccccc3)cs2)C/C1=C\c1ccccc1F 1857583617 DWDJRGJPFZSYNT-HOFJZWJUSA-N 470.544 6.645 30 1 JKEF Cc1ccnc(-n2c(C)cc(C=C3SC(=Nc4ccccc4)N(Cc4ccco4)C3=O)c2C)c1 1857593499 CKMRVKNPWCFQLU-UHFFFAOYSA-N 468.582 6.195 30 1 JKEF COc1ccc(C2=C(c3cc(OC)cc(OC)c3)C(=O)c3ccc(-c4ccc(C)cc4)cc32)cc1 1857766759 VRRLDVHFYFREJF-UHFFFAOYSA-N 462.545 6.843 30 1 JKEF N#Cc1ccc2c(c1)nc(CCc1ccc(-c3ccc(=N)[nH]n3)cc1)n2Cc1ccccc1Cl 1857769309 RVJCYHXDGNTGKI-UHFFFAOYSA-N 464.960 5.264 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)COC(C)=O 2356376024 LVPGFMKWMFAKAI-FWLGCPBJSA-N 490.725 5.264 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4[C@H](CC[C@H](O)C4(C)C)C3=CC[C@@]12C)C(C)C 2356397259 LIVBXKAVLWBDCR-ANKJPAARSA-N 470.694 6.147 30 1 JKEF COC(=O)C[C@@H]1C(C)(C)C(OC)=C2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2=O 2356546859 SZANLFHIYLPDJA-VSWPWWEOSA-N 482.573 5.079 30 1 JKEF CCCCCCCCC[C@H]1O[C@@H](CCC(C)=CCOc2ccc3ccc(=O)oc3c2)C(C)(C)O1 2356579709 COFMHXHAPDJJRN-XCZPVHLTSA-N 470.650 7.559 30 1 JKEF CC1=C(C)C(=O)[C@]2(C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC[C@@]2(O)C1=O 2356620961 JZABJHMRFZWEEO-VBQXHZHXSA-N 462.715 6.973 30 1 JKEF C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 26829928 GBJKHDVRXAVITG-VLXYGNAHSA-N 472.710 5.840 30 3 JKEF CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C 13682402 UMWZSZYWDMVROC-UHFFFAOYSA-N 453.949 5.227 30 1 JKEF CC(C)=CCc1c(C)cc2cc3c(c(O)c2c1O)C(O)=CC(=O)C3(CC=C(C)C)CC=C(C)C 15215604 CAMZGZXMXKJMGF-UHFFFAOYSA-N 460.614 7.500 30 1 JKEF biogenic,in-vitro C=CCN(C)CCCCCCOc1ccc2c(c1)S(=O)(=O)C=C2c1ccc(Br)cc1 28711478 UCLKFGYCQCKOSE-UHFFFAOYSA-N 490.463 5.683 30 1 JKEF Cc1ccccc1N/C(=N/C(N)=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 40895388 RZWJRHSLQGOBCM-QHCPKHFHSA-N 490.995 5.086 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](COP(=O)(O)O)OCC 43598960 WDPLVKQQISOEKQ-QFIPXVFZSA-N 465.612 5.879 30 1 JKEF CCCCCCCCCCCC1=N/C(=C\c2[nH]c(-c3cccs3)cc2OCc2ccccc2)C=C1 43815749 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CC(C)[C@@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O 2356721547 ILNLAZZDTZFCBE-BWLIEHTQSA-N 472.710 5.001 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C)C(C)C 2356821717 GEAOVZUTHMXBFG-IBLMWMOASA-N 498.704 5.716 30 1 JKEF C=CCc1cc([C@@H](Cc2ccccc2)NC(C)C)cc(OCc2ccccc2)c1OCc1ccccc1 17253423 JWNPXNFTECCZRN-JGCGQSQUSA-N 491.675 7.855 30 1 JKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCS(=O)(=O)c2cccs2)c1 28763416 ABZQZLMLBLCDJG-SOFGYWHQSA-N 459.677 5.419 30 1 JKEF Cc1ccc(/N=C(\O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)c(Cl)c1 34859731 BADPFOFWCWOKOR-UHFFFAOYSA-N 452.341 5.774 30 1 JKEF CCCCCCCCCCCCCC(=O)Nc1ccc(/C=C/c2ccnc3ccccc23)cc1 38142122 XNXSEXCAPBMSKM-DYTRJAOYSA-N 456.674 9.045 30 1 JKEF O=C1/C(=C/c2ccc(O[C@H]3CCCCO3)cc2)CC/C1=C\c1ccc(O[C@@H]2CCCCO2)cc1 40915893 KAMOVQGOLIORTQ-GNYOQFONSA-N 460.570 6.327 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1CC(=O)NCCCNCCCCNCCCN1 53297593 NKUXWPLJVSOWSO-HHHXNRCGSA-N 466.799 5.685 30 1 JKEF biogenic C[C@@H]1C(=NNC(=S)Nc2ccccc2)[C@@H](C)[C@H](c2cccc(Cl)c2)O[C@@H]1c1cccc(Cl)c1 71317323 HRNJLSDPXVAZMJ-DXNGDERMSA-N 498.479 7.421 30 1 JKEF CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2Cl)cc(-c2ccccc2Cl)c1)C(=O)NCC#N 82065351 AKYDOSASJGIKQD-VWLOTQADSA-N 494.422 6.112 30 1 JKEF Cc1ccc(S(=O)(=O)N2c3ccccc3C(=O)/C(=C/c3ccc(O)cc3)[C@@H]2c2ccc(O)cc2)cc1 87722363 SJQUGLRGIIOWIM-IAOUMNOZSA-N 497.572 5.623 30 1 JKEF C#CCN(C)[C@H](C)Cc1ccc(OCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1 95588533 KWHAMKBXTGKPOH-OAQYLSRUSA-N 476.064 6.144 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCCC[N+](C)(C)Cc1ccccc1 96915609 ULZMUEKWXYYLFC-UHFFFAOYSA-O 498.709 8.268 30 1 JKEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)c(CC=C(C)C)c2c1/C=C1\NC(=O)[C@H](C)NC1=O 144776972 QSQTZUHCCQQTGU-UZXDDYOISA-N 459.634 5.624 30 1 JKEF CC(=O)N1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2[C@H]1C 150244414 PLUWVACOUZRCBC-HXUWFJFHSA-N 495.627 5.051 30 1 JKEF CCCCCCCC[C@@H]1Sc2ccccc2-c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21 150338633 DMNSDJPUUTZDGY-MHZLTWQESA-N 473.638 8.202 30 1 JKEF aggregator COc1cc(OC)cc(N(CCC#Cc2ccccc2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204146239 GYBMGGFXFSFXNL-UHFFFAOYSA-N 489.579 5.627 30 1 JKEF CCOC(=O)C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]12 253643378 CFHHSFXQHGMVIW-GKJQUDIUSA-N 470.738 7.776 30 1 JKEF CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)/C(=C(/O)OCC)C(=Nc2ccccc2)C[C@@]1(C)O 254043208 JCQJROOXIVOBGT-XPXOHTLBSA-N 457.954 5.336 30 1 JKEF CCCOc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1Br 587090786 XRQBIFFYXFGWDD-UHFFFAOYSA-N 473.133 6.039 30 1 JKEF Cc1ccc2c3c(c4c(nc13)[C@]1(C)CC[C@@H]3[C@H](CCC5=CC(=O)CC[C@]53C)[C@@H]1C4)-c1ccccc1C2=O 587101542 UXNCALOMDOOODR-LKPMMJLHSA-N 487.643 7.300 30 1 JKEF CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587433661 SWBOWBSHVYOQSX-FAHANXHHSA-N 469.622 5.340 30 1 JKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 587626472 URPVVENXVYKQBR-UHFFFAOYSA-N 454.292 6.785 30 1 JKEF O=Cc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cnc1Cl 587883248 CKGCIIBVTSKPGH-UHFFFAOYSA-N 457.744 5.232 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587965303 QUFNKZFEAYEJPS-GLJIJWRNSA-N 450.627 6.223 30 1 JKEF CC1(C)CC(=O)C(=NNc2ccccc2)[C@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1 962703478 MMENALRHIRGCOI-SIBVEZHUSA-N 451.611 5.242 30 1 JKEF C=CC[C@@]1(c2ccc(F)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963010072 FVECVQIEEIJYIX-RBJSKKJNSA-N 488.946 5.932 30 1 JKEF COc1cc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc(Cl)c1OCC(=O)O 963201451 GPONZEBHDIFOTH-RCZVLFRGSA-N 462.933 5.024 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1-c1ccco1 1772585166 DZFDYOQHYLAUBU-XMMPIXPASA-N 479.458 6.313 30 1 JKEF CSc1ncc(-c2cc(-c3ccc(Br)cc3)nc(O)c2C#N)n1Cc1ccccc1 1857578657 KNDFMLHXXUJCAU-UHFFFAOYSA-N 477.387 5.722 30 1 JKEF Cc1ccc(/C=C2\CN(Cc3cn(Cc4ccc(F)cc4)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 1857578832 AAAZWGBBDSSNFY-DPCVLPDWSA-N 492.598 5.634 30 1 JKEF CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(C)CC[C@]23C)C1 2356426528 CYFAPZFVQGEVID-IATOIVKJSA-N 452.635 5.561 30 1 JKEF C=C(C(=O)O)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CC(=O)C=C(C)C)[C@]3(C)CC[C@]23C[C@]13CCC(=O)OC 2356524002 MLKXVOOVIJPDAI-KJTYCCIOSA-N 498.704 6.761 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@@H]([C@H](C)CC[C@@H]3OC3(C)C)[C@]21C 2356658060 DMYGYNZMARKXOI-QEPHOIFISA-N 456.667 6.270 30 1 JKEF CCCCCCCCOC(=O)[C@H](C)CCC[C@H](C)[C@H](O)CCC(C)=CCC(=O)[C@H](C)CC 2356672333 FYGCQLMWUXKLRM-SPGPFUFCSA-N 452.720 7.425 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC(=O)CC(C)C)CC[C@]23C)[C@@]1(C)CCC(=O)OC 2356740795 KJKFVJDMXQJQRI-NDPBXFSASA-N 470.738 7.942 30 1 JKEF O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccccc2)c1C(F)(F)F 2158729 BIAROGICWOPRFR-UHFFFAOYSA-N 482.306 6.573 30 1 JKEF CCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC 13682405 JCUNURGXJBYRFK-UHFFFAOYSA-N 482.003 6.010 30 1 JKEF CCC/C(O)=N/S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1 13739787 DUZDSXCNJMHMMB-UHFFFAOYSA-N 490.629 5.771 30 1 JKEF O=C(O)[C@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1 13862419 XHIUPZBXQZTGTG-NDEPHWFRSA-N 497.572 5.319 30 1 JKEF COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCC[C@H](C)[C@@H](O)C(=O)C=C(C)C)c1 14448894 HTVAGPUQOOAAEN-SBLYCKDUSA-N 456.623 5.806 30 1 JKEF CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCCc5ccccc5)c4)n[nH]c2-3)CC1 28642323 IAUVKJCDBROOOZ-UHFFFAOYSA-N 478.665 5.441 30 1 JKEF CCCCCCCCCC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 36243027 PJPGFHPNQKOIFU-BEPHZFRTSA-N 474.682 6.290 30 1 JKEF CCCCCCCCCCCCn1nnc([C@@H](F)C(=O)Nc2c(OC)cc(OC)cc2OC)n1 36331030 BWNQHGKWLMLEEZ-OAQYLSRUSA-N 479.597 5.269 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@](C)(O)CCCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791826 DNUPCNSJXRAQEJ-JERFWYNDSA-N 460.699 5.600 30 1 JKEF CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)Cc1ccccc1)C[C@H]1C(C)=CC(=O)[C@H](C(C)C)[C@H]1/C=C\2C 38910226 WZJNOBQVVZZFSP-WPPQBZILSA-N 464.602 5.212 30 1 JKEF C/C=C/C=C/C(=O)O/N=C/[C@@H]1C(C)=NN(c2ccc(Cl)cc2)[C@@H]1Sc1ccc(C)cc1 40862479 XIEKVXKJHSMJBD-SMQFZGHKSA-N 453.995 6.240 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](C[C@H](O)[C@]43C)C(C)(C)[C@@H](O)C[C@H]5O)[C@@H]12 42890116 OGHASOKEWMNIBI-AEBAHWROSA-N 488.709 5.031 30 1 JKEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OC(F)(F)F 96176649 POKWUJSCSCRYOB-FQEVSTJZSA-N 472.419 5.365 30 1 JKEF O=C(/C=C1\c2cccc(Cl)c2C(=O)c2cccc(Cl)c21)c1ccc(Br)cc1 101991244 MZQXHPFATXZBTP-LFIBNONCSA-N 458.138 6.615 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 104003431 JOFDPRDQSMSIDT-QWODIWHTSA-N 478.383 5.092 30 1 JKEF C=C(C)[C@H](C/C=C(\C)CC/C=C(/CCC=C(C)C)C(=O)O)CC/C(=C/CCc1ccoc1)C(=O)OC 135784710 PBCBDHMMJKUXAN-QZRIFXRVSA-N 496.688 8.158 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/Oc5ccc([N+](=O)[O-])cc5Cl)CC[C@@]43C)[C@@H]1CC[C@@H]2O 169302523 LININKRBDVMAIT-RAQGQUEISA-N 461.002 6.387 30 1 JKEF CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@]6(C)C[C@@H](OC6=O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O 238757265 SSHDNSCEQSPWIM-BZPOXOCQSA-N 468.678 5.863 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(C)C 255209367 FKQMFMWKIVNCAI-AQNKCHCRSA-N 468.722 7.083 30 1 JKEF CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C[C@@H](O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255260024 PVEAHFBIPCFXKC-BYCGHFHTSA-N 470.694 5.664 30 1 JKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C 255279706 XANCISIMFMVUPX-RMWOAMKBSA-N 482.793 8.986 30 1 JKEF biogenic 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30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc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c1ccc(-c2c(C#N)c(-c3cccnc3)nc3c2c(-c2cccnc2)nn3-c2ccccc2)cc1 73240409 JXTOSYDZEMMPCP-UHFFFAOYSA-N 480.531 6.092 30 1 JKEF CC(C)Cc1ccc([C@@H](C)C(=O)Oc2ccc(/N=C/c3ccc(Br)cc3)cc2)cc1 82158104 NNYGNJSVIYGOFN-WKTMJKCCSA-N 464.403 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30 1 JKEF Cc1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 587631757 SLWTUZSPUKCTIB-UHFFFAOYSA-N 473.939 5.704 30 1 JKEF COc1cccc([C@]2([C@H](CC#N)c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587732513 LVMZTRQPLYLHSW-VJBLKOIQSA-N 479.393 6.072 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(-c3ccccn3)cc(C(=O)O)c2c1 587884520 OACWDYDROXUQPG-UHFFFAOYSA-N 490.346 5.012 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CCCC(=O)c2ccccc2)cc1 587884580 NTEAKOBPNDBWBK-UHFFFAOYSA-N 464.392 5.909 30 1 JKEF Cc1ccc(-c2nc(-c3ccccc3)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)s2)cc1 587897661 OALFSTJHLIUXBJ-UHFFFAOYSA-N 491.443 6.803 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C#N)cc(Br)c2[nH]1 587963436 WIENPORERBWDMK-HHZLVXLISA-N 496.493 7.134 30 1 JKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(Cc1ccccc1)[C@H](c1ccccc1)N2C 653735426 DEZLEINPZSCPFA-GDLZYMKVSA-N 471.645 6.896 30 1 JKEF C#C[C@H](C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)C(C)(C)C)c(C)c2)n1CC 653793633 GOLNVBLQDIWRSG-HFZDXXHNSA-N 467.650 5.887 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@@]12C)[C@@H](C)CO 685935414 OKILVWSNJYSCMZ-ZTXVTNEYSA-N 454.739 7.596 30 1 JKEF biogenic,in-vitro COc1ccc(-c2nn(CCC#N)cc2[C@H]2c3ccsc3CCN2Cc2cccn2C)cc1OC 962400317 UGCYQEBSJCRLIE-HHHXNRCGSA-N 487.629 5.029 30 1 JKEF C=CCCCn1cc([C@]2(C3C(C)(C)C3(C)C)N[C@H](CC)Cc3c2[nH]c2ccccc32)c2ccccc21 962946638 IDBVNLJSGKJVIE-NBLPZQPVSA-N 479.712 7.939 30 1 JKEF C[C@H](Cc1ccc(-c2cnc(=N)[nH]c2)cc1)c1nc2cc(C#N)ccc2n1Cc1ccccc1Cl 1857650435 CLMXPTXFRHPNCQ-GOSISDBHSA-N 478.987 5.825 30 1 JKEF Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccnc3ccccc23)n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c2nc(C)c(C)cc21)=N\O[C@H](C)CN1CCCc2nc(C)c(C)cc21 8582341 CWWWDOXXCMHMKO-BJFAZZHASA-N 463.670 5.477 30 1 JKEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27211262 IBNIUYALFUTTNB-MWXBEHOISA-N 453.630 5.594 30 1 JKEF CCO/N=C(\CC)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702577 GJLDQOIJTGQIJG-PMPNHAFBSA-N 450.535 5.317 30 1 JKEF CCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCCCN 43307696 DASQQWHJTJLXJK-RPBOFIJWSA-N 466.755 5.031 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(CO)CC[C@H](O)CC1=C[C@@H]3OC(C)=O)C(C)C 44418526 DXVRFEYOLWHNIF-VGBUTIAVSA-N 472.710 6.069 30 1 JKEF biogenic,in-vitro Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCCC4)ccc3s2)ccc2[nH]ccc12 45256196 ZDISSWUDAVTQSK-UHFFFAOYSA-N 477.637 7.354 30 1 JKEF C=C1C[C@H]2C(=CC[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)O)[C@H]12 49867508 BBMSARKIPIKXRC-NKSPNDFDSA-N 496.732 7.747 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@H]5CC[C@]43C)[C@H]2C1 59066117 QMHCWDVPABYZMC-MJODZROWSA-N 470.694 6.413 30 1 JKEF in-vitro CC(C)(C)c1ccc(/C=C/C(=O)COc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)cc1 72119949 RKOWFEVJFHRPSH-IZZDOVSWSA-N 486.520 5.536 30 1 JKEF CC(C)=CCC/C(C)=C/CC1=C(OC(=O)C(C)C)C(=O)C(OC(=O)C(C)C)=C(CC=C(C)C)C1=O 85725299 LLCTZEXRKYOVJM-KGENOOAVSA-N 484.633 6.484 30 1 JKEF biogenic,in-vitro CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 101924408 ZAAGIKHUVRQEEP-SELBHEPXSA-N 496.003 6.512 30 1 JKEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCc1ccc(OC)cc1)[C@@H]2c1ccc(C)s1 103960841 WLGPZPKHMBIGMK-BXBOBIIGSA-N 495.597 5.262 30 1 JKEF CCc1ccc(-n2c(SC/C(O)=N/c3cccc(Cl)c3C)nc3nncc-3c2O)cc1 103969940 KHDUTZYCDASXJY-UHFFFAOYSA-N 453.955 5.377 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 104019719 UTOMLHBVIOYQPU-ATKUWLIZSA-N 451.544 5.632 30 1 JKEF CC(C)(C#N)c1ccccc1NC(=O)Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1 203751323 HPBRXEGNHJSTAO-FQEVSTJZSA-N 479.588 5.787 30 1 JKEF Cc1c(C)n(Cc2cccc(OCC#N)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12 205995610 DAKOWALUPNTUFV-QFIPXVFZSA-N 479.624 6.823 30 1 JKEF CC1(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)[C@@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O 238755216 HFTWTHSIMCSLFQ-OVRZBZDKSA-N 486.693 5.383 30 1 JKEF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(Cl)[S@@](=O)Cc1ccccc1 253712042 RDDIHYIPMIEFKN-ZUNVZCBASA-N 459.051 5.149 30 1 JKEF O=C1C[C@@H](c2c(Cl)ccc(NC3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl 473120245 CJPAFXZVJQAZMQ-ZDUSSCGKSA-N 498.859 7.246 30 1 JKEF CCCCCCCCOc1cc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2cc1Br 587168023 CYUFONYZMCCAOH-INIZCTEOSA-N 463.391 7.344 30 1 JKEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(OC(F)(F)C(F)F)c1 587860847 GLYKGHFIJAPNBL-UHFFFAOYSA-N 462.321 5.503 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C)cc1NC(=O)c1ccc(Cl)cc1Cl 587900308 KPUVYZCSHGVHJV-UHFFFAOYSA-N 458.772 6.924 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587962279 CNAPNISSMPKBFQ-NDIHOMSCSA-N 495.029 8.172 30 1 JKEF CC(=O)N(C1=C(Cl)[C@@]2(c3ccccc3C1=O)c1cccc(F)c1CCN2[C@H]1CCSC1)C1CC1 962694705 DVJDJKYNCAEPQW-MYUZEXMDSA-N 497.035 5.091 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccc(Br)cc1)c1cccnc1 963189706 DAJWPYJHZPZMRY-WUFINQPMSA-N 480.409 6.259 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccsc1)c1c(Cl)cccc1Cl 963192004 PQPYLZZQGKWIKM-AHKZPQOWSA-N 475.444 7.470 30 1 JKEF Cc1cc(Br)cn2c([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cnc12 963196815 RLSXYGIZWUJKKC-VWNXMTODSA-N 457.375 5.618 30 1 JKEF CC(C)(C)OC(=O)Nc1cccc(Cl)c1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199464 YOAGRHPSLWVDIV-AHWVRZQESA-N 474.004 6.899 30 1 JKEF Cc1nnc(-c2cc(C#N)ccc2[C@@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C)o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c1ccc(Cn2cncc2CNc2ccc(C(=O)NCc3ccccc3)c(-c3ccccc3)c2)cc1 13533208 DKPCFPLXKQQFRK-UHFFFAOYSA-N 497.602 6.012 30 1 JKEF CC[C@@H](C)[C@@H](C(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccccc1 14956110 IPVOOXAFZIVQOB-IQMFZBJNSA-N 492.967 5.423 30 1 JKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)CC/C=C/NC(=O)OCCN(C)C)oc1=O 28456308 CXOWVFJZMPKLEU-KAEBYOHRSA-N 488.625 5.296 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC3(C(=O)O)CC3)c2C#N)cc1 28897641 QAXIKRUPOMVHJA-UHFFFAOYSA-N 467.500 6.007 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@H]3[C@@H](C)[C@@H](/C=C/CCC(C)(C)O)CC)C[C@@H](O)C[C@@H]1O 29481512 APXQDWJEDSSICM-YFANYJTDSA-N 470.738 6.897 30 1 JKEF CCCCCCCCC/C=C\CCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1 49766859 GSLJLRLJLDUXBY-ATWCRJGSSA-N 458.756 7.544 30 1 JKEF C=C(C)C[C@@]1(c2ccccc2)CCN(C(C)(C)C#Cc2ccc3c(ccc(=O)n3C)c2)C(=O)O1 68249570 CDCBSFVLVTUBBD-GDLZYMKVSA-N 454.570 5.373 30 1 JKEF CCC/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)[C@@H]2C=CC[C@@H](C)C2)c1 85625137 AFHWCKQRHRMMBF-RNHOZRFLSA-N 468.678 7.294 30 1 JKEF biogenic,in-vitro O=C(NCCCc1ccccc1)c1cc(/C=N/Nc2cccc(Br)c2)nc2ccccc12 95557555 RRPPDRCJJZFVAW-RDRPBHBLSA-N 487.401 5.806 30 1 JKEF CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2c(-c3cccc(C#N)c3)ncn2c1 96284244 PURZKEBMOSRQBC-DEOSSOPVSA-N 477.593 6.126 30 1 JKEF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]3(C)C[C@H](O)[C@@]2(C=O)[C@H](O)C1 100777761 QBWHAELJLKYXDB-YZKFCDHUSA-N 472.710 5.290 30 1 JKEF endogenous,in-man CC[C@H](C1=C(O)O[C@H]2CCCCC[C@@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 100781757 STAQXBCHGVFYGC-VABKMULXSA-N 480.586 5.170 30 1 JKEF CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC 102189086 DTCAUIJNNGBAMH-JOCHJYFZSA-O 482.619 5.086 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccsc1 103542972 AEKUBSBGECGDSY-QLHLOZDPSA-N 483.655 6.255 30 1 JKEF Cc1nc2nc(NCc3ccc(Cl)cc3)nn2c(O)c1CC/C(O)=N/c1cccc2ccccc12 103702937 SBGDIOHAXMAODK-UHFFFAOYSA-N 486.963 5.778 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F 103917852 SIJSSNFYJZLLAE-XXBRTLJISA-N 467.553 6.446 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)[C@@H](C=O)[C@]43C)[C@H]12 118916831 OAUHBDMTRLOIBN-OHOIYEDASA-N 486.693 5.097 30 1 JKEF 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AMUHRUNWPVJPFK-YEJXKQKISA-N 481.203 5.767 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2cccc(C(F)(F)F)c2)N1 587712674 QGIXOFGJWMOZEP-XTZNXHDOSA-N 498.236 5.906 30 1 JKEF C=CCn1c2ccccc2n2nc(C)c([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c12 587799307 XWDGKVCLGJJKNY-JBEBIEQOSA-N 467.386 5.483 30 1 JKEF CCCCCCCC(=O)Oc1c[nH]c2cc(Cl)c(C#Cc3cc(Cl)ccc3OC)cc12 587907394 LJHZDFPUIISEJC-UHFFFAOYSA-N 458.385 7.149 30 1 JKEF COc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 653731292 XONSFYRUCKKATJ-FOKLQQMPSA-N 491.558 5.253 30 1 JKEF Cc1c(F)ccc2c1[C@@]1(NCC2)C(C(=O)C(c2ccccc2)c2ccccc2)=C(NN)c2ccccc21 962369992 CSAPPJIFPRHJMJ-JGCGQSQUSA-N 489.594 5.113 30 1 JKEF COc1ccc2c(c1OC)[C@]1(C(Cl)=C(NCc3ccccc3)C(=O)c3ccccc31)N(C)[C@@H](C)C2 962625406 MGAKJESSXDDZSY-RBSBEOHCSA-N 489.015 5.260 30 1 JKEF Nc1c([C@@]2(C(F)(F)F)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)ccc(F)c1F 962958886 QDHFZWPJHPDUAM-IBGZPJMESA-N 466.372 5.023 30 1 JKEF N#Cc1cccc([C@]2(Cc3ccccc3Br)c3ccc(F)cc3C[C@@H]3CCCN32)c1 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CC1(C)C(=O)C(=CNC=O)[C@@]2(C)[C@H]3CC=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 2356383816 ZZTXYUVDEDOUDW-ACQVVPESSA-N 495.704 6.292 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@](C)(O)CC=CC(C)(C)O)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2356569084 IEKMEVXMHYPYPV-YOGFRIKOSA-N 474.726 6.761 30 1 JKEF CC(=CCC[C@](C)(O)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@@]21C)CC[C@@H]1OC1(C)C 2356578272 LOSIFDMBAMXYSA-NTTNHUECSA-N 460.743 7.051 30 1 JKEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@H]1OC(=O)C=Cc1ccccc1 2356616639 AMFHWGGSQTVPJL-AAQSECSHSA-N 462.630 6.364 30 1 JKEF CCCCCCCC[C@H](CCC(C)C)CC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356669756 MBHLCWHJMAWVOF-FYYLOGMGSA-N 460.687 5.080 30 1 JKEF C=C1C[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@@H]12 2356700312 HNJHULRGYVGURR-UHUSPAGFSA-N 454.695 7.176 30 1 JKEF 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30 1 JKEF COC(=O)[C@H](C)[C@]1(C)CC[C@H]2[C@]3(C)CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@@]3(C)CC[C@]2(C)[C@@H]1CC=O 2356687432 PWKQZDMZFVDSHE-MYTSQEGSSA-N 472.754 7.856 30 1 JKEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]1[C@H]1O[C@@H]2[C@@](C)(OC(=O)CCC)CC[C@@H](O)C(=C)[C@H]1OC(=O)CCC 2356798355 PEVVCFMGFZIYKJ-OGKATESNSA-N 476.654 5.133 30 1 JKEF C=C(C)[C@@H]1CCC2=C(C[C@H](C)C3=C([C@H](C)CCC=C(C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)OC 2356866740 WHBKSEQHGUDWFQ-JNRUBLTASA-N 482.705 7.812 30 1 JKEF CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 263591884 WBMXMSJTGDKFQT-LIQXGFSRSA-N 470.694 5.896 30 3 JKEF CCN(CC)CC#CCCC1(C2(O)c3ccccc3CCc3ccccc32)SCCCS1 1913804 WQZHPEYXNBNLLM-UHFFFAOYSA-N 465.728 5.713 30 1 JKEF CCc1ccc(C/N=C(\O)[C@@H]2c3ccccc3C(=O)N(CCOC)[C@@H]2c2cn(C)c3ccccc23)cc1 9561130 RHDVGRGQXIEJEP-FQLXRVMXSA-N 495.623 5.825 30 1 JKEF O=C(C1=C(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC1)c1ccccc1 12358055 JIQZXPNJCFZXNY-MHZLTWQESA-N 455.554 5.562 30 1 JKEF C=C(CC[C@@H](CC#N)OCC)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)[C@@H]1CC(=O)O 13862229 HMATYMVCHXWQLT-YWCVZRNKSA-N 459.715 7.637 30 1 JKEF C=CC(C)(C)c1c(O)c(CC=C(C)C)c2oc3c(O)c(O)cc(CC=C(C)C)c3c(=O)c2c1O 14613460 LQROIUJPZSXGEV-UHFFFAOYSA-N 464.558 6.250 30 1 JKEF biogenic CCCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O 43989841 ICWBMIRCGJGFMF-QFIPXVFZSA-N 464.628 5.581 30 1 JKEF CC(C)(C)[C@@H](Nc1ccc(C#N)c2ccccc12)C(=O)NC1(Cc2ccc(O)cc2)CCCC1 45211253 UJCDYOUANVHBIC-SANMLTNESA-N 455.602 5.915 30 1 JKEF CSc1ccc(/C=C(/SCc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1 64553439 ICNUDDGMBXPVRV-HZHRSRAPSA-N 469.469 7.637 30 1 JKEF C=C(CC/C=C(/C)C(=O)O)C1=CC[C@@]2(C)[C@@H]3[C@H]4C[C@H](C(=C)C)[C@@]5(CCC(=O)O4)C[C@@]35CC[C@]12C 66076712 OEBCOPKBNAGZEV-PNVFSJBDSA-N 464.646 6.785 30 1 JKEF CCCCCCCCCCCCCCCCCCOc1cccc([C@]2(O)NC(=O)c3cnccc32)c1 73161074 WGHCIIVMGSRPCL-WJOKGBTCSA-N 494.720 7.659 30 1 JKEF C[C@@H]1[C@@H](Nc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)C[C@H]2C[C@@H]1C2(C)C 82151285 HIEURDRBBDSGHZ-OXHIVJRSSA-N 474.584 5.035 30 1 JKEF NC1=C(C(=O)c2c[nH]c3ccccc23)[C@H](c2ccc(Br)cc2)c2c(ccc3ccccc23)O1 84687893 NRXUKFAINUAQSZ-XMMPIXPASA-N 495.376 6.661 30 1 JKEF CCCCCCCCCn1c(-c2cc[n+](CCCCCCCCC)cc2)cc(=O)c2ccccc21 96934979 YPKKREXXLIEJJI-UHFFFAOYSA-N 475.741 8.457 30 1 JKEF Cc1ccc(/N=C2\SCCCCN2N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(C)C=C[C@@]3(C(C)C)CC2)cc1 101865961 KDXBAIDZWXVDPI-XMBJKGCASA-N 451.636 5.340 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Br)OCO2 103521003 MZHWGJZVPVCGDB-KCEQVHSLSA-N 496.357 5.553 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 103868800 LNHKAZFTWITKGZ-QWODIWHTSA-N 494.407 5.282 30 1 JKEF CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C 137850138 CDPPOXOHMOXLAH-PFMLSLLKSA-N 494.672 6.283 30 1 JKEF CCC/C=C\CCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC 215510223 LFEYRTZGCKOXLQ-FQGXFPKWSA-N 460.875 12.671 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)OC 238742753 LUGQSMVGOOGJIO-KHPPLWFESA-N 471.726 9.010 30 1 JKEF C=C(CC(=O)C[C@@H](C)[C@]1(C)CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC=C21)C(=O)O 255233412 MFSMECUSKAWISS-ZQBDBAJISA-N 468.678 6.499 30 1 JKEF C[C@]1(c2ccc(Cl)cc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(/C(N)=N\O)cc2)O1 299835162 KRMGCOGLUBUXQQ-XMMPIXPASA-N 486.952 5.052 30 1 JKEF CCOc1cc2oc(=O)c(-c3nc4c(Br)cc(C#N)cc4[nH]3)cc2cc1Br 586998580 LHYBFJVFUUKPQT-UHFFFAOYSA-N 489.123 5.132 30 1 JKEF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)c1cccc(Cl)c1 587070342 GOGQVGOLMLAJFC-INIZCTEOSA-N 464.875 5.915 30 1 JKEF CCCCCCCCC[C@@]1(CC(=O)N[C@@H]2CCCCC2=O)CC(=O)c2ccc(O)c(CCC)c2O1 587471342 QWQLKFJJUUFAQL-BTYSJIOQSA-N 485.665 6.207 30 1 JKEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 587865378 XKDOUJTYOXMBMB-UHFFFAOYSA-N 468.319 6.994 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2SCC(=O)N2c2cc(Cl)ccc2O)c1 587920820 NLVOUHYOMMYAGD-XMMPIXPASA-N 470.377 5.886 30 1 JKEF Cc1ccnc([C@]2(c3cccc(C#N)c3)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1 961782624 YQQLFHBPNJPWRD-PMERELPUSA-N 480.612 5.705 30 1 JKEF COc1cc2c(cc1OC)[C@]1(C=CC(=Nc3ccc(N(C)C)cc3)c3ccccc31)N(C)[C@H](C)C2 962641292 ZTSVYMDITHTUPA-PRAQEBQASA-N 467.613 5.580 30 1 JKEF Cc1cc(C)cc([C@@]2(CCc3ccc(C)c(C)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963196035 QBPQKIDUJXNUHC-PXLJZGITSA-N 484.687 7.920 30 1 JKEF CCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963196667 XQLDSOKDPCBLPY-YPZXTKLSSA-N 459.634 6.062 30 1 JKEF Cn1cc([C@]2(c3ccc([N+](=O)[O-])cc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1C=O 963200042 ZUAXCMXDVGXXMS-FQLXRVMXSA-N 476.536 5.161 30 1 JKEF Cc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(C#Cc3ccccc3)cc(C(=O)O)c12 1772635457 VMUSMRANUHVVFA-UHFFFAOYSA-N 459.505 5.678 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@H](C(=O)OCc1ccccc1)c1ccccc1)C(C)=CCC[C@@]1(C)O[C@H]21 1857756268 HPBDRFQLNJNZMM-NNLACLLQSA-N 488.580 5.242 30 1 JKEF CC(=CCC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356378740 VAQKJJARDZAMHA-UUORMFLXSA-N 456.711 6.486 30 1 JKEF CC(=CCC[C@H](C)C(=O)CC[C@]1(C)C(=O)C=C2[C@@H]1CC[C@H]1C(C)(C)C(=O)CC[C@]21C)C(=O)O 2356401327 ZPEYCRDVLYEXNI-DGDOHWAQSA-N 456.623 5.720 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@H](C)C2=CC=C3C(C)(C)C(=O)C=C[C@]3(C)[C@H]2CC[C@@H]1C)C(=O)O 2356448721 MTZRULNSQUCMOK-QNWCOELBSA-N 452.679 7.550 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H](C(=C)CO)[C@]4(C)CCC(=O)O)[C@@H]12 2356491601 MYYAAEZUXGSBAL-IRISECJUSA-N 456.711 7.257 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5[C@](C)(O)[C@H](O)CC[C@@]54C)CC3=CC(=O)[C@H]12 2356615865 NOQQQSZAFSNKKH-VAEQFJKXSA-N 458.683 5.044 30 1 JKEF CCC(C)=CC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(C)C(=O)[C@@]1(C(=O)[C@H](C)CC)C(=O)C1=C2OC(C)(C)C=C1 2356766125 KWKZJCILHTXAQD-TXIJINJGSA-N 494.716 7.494 30 1 JKEF COc1cc(C)c2c(c1)C(=O)C[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@]3(C)C1)O2 2356785591 AKDRRSCJXVOUNY-OZNIXHKMSA-N 454.607 5.745 30 1 JKEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)C(=O)Nc4ccccc4Cl)CC[C@]23C)C1 2356795431 MABPSQDNRJABQI-KQLZBTQASA-N 470.053 6.955 30 1 JKEF C=C(C)[C@]1(CCC(C)=CCCC(=CC[C@H]2OC(=O)C=C2COC(C)=O)COC(C)=O)CCC[C@@H]1C 2356801527 ROPJPFJCRZGQPV-BIAAKGSFSA-N 486.649 6.170 30 1 JKEF N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccccc3)C3CCN(C4CCCC4)CC3)cc2)c1 13648077 UCYFFDSDPSZAET-UHFFFAOYSA-N 464.613 6.671 30 1 JKEF C=C(C)[C@H]1C[C@@]2(CC=C(C)C)CC(=O)[C@H](C(O)=C(C(=O)c3ccc(O)c(O)c3)C2=O)C1(C)C 15251635 VEEKTRKRLASDJR-NZBDPPQNSA-N 452.547 5.216 30 1 JKEF C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 33832612 FJXNINQGUTYPNE-DLJSKDEVSA-N 456.755 7.387 30 1 JKEF CCCCCCCCCCOc1cc2oc3c(C(=O)O)cccc3c(=O)c2cc1CCC(=O)O 36189756 DFWRNBXTGYKVTG-UHFFFAOYSA-N 468.546 6.181 30 1 JKEF CCCCCCCCCCCCCCCCCCOC[C@@H](C[N+]1(C)CCOCC1)OCC 43226741 MIAIOCBEIRSKLC-MUUNZHRXSA-N 456.776 7.146 30 1 JKEF CCCCCCCCCCC1(C(=O)Nc2c3c(cc(N(C)C)c2OC)C(=O)CCO3)CCCC1 43352153 JEYSOKXXFUQNRL-UHFFFAOYSA-N 472.670 6.756 30 1 JKEF C=C(C)[C@@](O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C(=O)O 58582833 FQQBBMUNHBMJPB-QEYQUZSWSA-N 456.667 6.333 30 1 JKEF C=CCN(c1nc(NC[C@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82067259 NMEUENCFUHVJOA-CZSZKKDXSA-N 491.680 6.482 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\C)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 84714454 ARLDOMTYDLLZDH-BBQBNVMXSA-N 494.760 7.942 30 1 JKEF O=C1N/C(=N/c2ccc(Cl)c(C(=O)O)c2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 96928279 XBVWHRREZBZJEG-ZDLGFXPLSA-N 469.862 5.098 30 1 JKEF CC1(C)C[C@H](O)[C@]2(C=O)[C@@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 100777764 QBWHAELJLKYXDB-HJVBOYHESA-N 472.710 5.290 30 1 JKEF endogenous,in-man CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccc(C#N)c2)[C@@]13C(=O)O 101320543 PXIBGEWGFHVBFI-YBEOTVKOSA-N 475.585 5.030 30 1 JKEF COc1cc2c(c3c1C(=O)C1=C[C@@H]4C[C@H]5C(C)(C)O[C@](CC=C(C)C)(C4=O)[C@@]15O3)C(C)(C)[C@H](C)O2 101665419 ILLFEJWLJDCBKQ-JBSJPVQXSA-N 478.585 5.117 30 1 JKEF C=CCN1[C@H]2CC[C@H]1[C@H]1CC[C@H]2N1[C@H](c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1 103149570 SURSFFHBFRJHMZ-ATAZIPLOSA-N 485.672 5.276 30 1 JKEF CN(CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1csc2ccccc12 103245882 QVFRDTPGJWUAAE-MUUNZHRXSA-N 456.586 6.598 30 1 JKEF C[C@H](NC(=O)C(F)(F)C(F)(F)F)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709744 LPSTVAKYXXPDQF-SWLSCSKDSA-N 497.386 5.133 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 238767141 PQLIXHHFGPDXGQ-ZNTNEXAZSA-N 474.726 9.086 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@H]1CC3=O)[C@H](C)C(=O)OC 255208231 DVWMQGAGJCMGQF-WCJOVAEGSA-N 484.677 5.456 30 1 JKEF C/C(=C/C(=O)C[C@@H](C)C1=CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35C(=O)C[C@]12C)C(=O)O 255261234 QNLJNCYUEQRJMP-OPQVQSISSA-N 476.613 5.416 30 1 JKEF CC(=O)[C@@]12O[C@](C)(c3ccc(N)cc3)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 299806336 DCGUGTTXJYZYDT-BALJLQBRSA-N 463.618 5.327 30 1 JKEF O=C1/C(=C/c2ccc(OCCCN3CCCC3)cc2)COc2cc(OCc3ccccc3)ccc21 299853908 RTQKOFIYIABEJC-NCELDCMTSA-N 469.581 5.789 30 1 JKEF C[C@]12C=CC(=O)C=C1c1nc3cccc4c3c(c1[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)-c1ccccc1C4=O 587206576 FJGDYVCAKXXCAV-VACLDUICSA-N 485.583 6.467 30 1 JKEF C=CCOc1cc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587540998 CRVRSMXMTILUGS-WIOPSUGQSA-N 452.890 5.712 30 1 JKEF CCCCCCCCCCCCCCCC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813917 QNVNZBPOOXUQAS-AMGIVPHBSA-N 482.566 9.209 30 1 JKEF COc1ccc(Cl)cc1C#CCc1cc(I)ccc1Br 587917897 VTSIJISMIVAJCI-UHFFFAOYSA-N 461.524 5.310 30 1 JKEF COc1ccccc1CC[C@]1(c2ccccc2C#N)c2cccc(F)c2CCN1[C@@H]1CCSC1 962716498 VOXIJAOUAGRGEY-BTYSJIOQSA-N 472.629 5.946 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2cccc(C#N)c2)(c2cccc(CN3CCOCC3)c2)N1 962949565 PSEVIYHISMYASG-NEEKEDPPSA-N 476.624 5.088 30 1 JKEF CN(Cc1ccccc1)c1ncc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)s1 963190502 NUDJFWXKXAPJAT-AHKZPQOWSA-N 450.611 5.992 30 1 JKEF COc1ccc(F)cc1[C@@]1(CC(C)(C)C(=O)O)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197902 ULLAMJUJZGXKQO-ABYGYWHVSA-N 472.560 5.702 30 1 JKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1ccc(Br)cc1)c1cc2cc(C#N)ccc2o1 963238082 HMOJAGRUHHEAMF-HMILPKGGSA-N 485.425 7.015 30 1 JKEF CCCCCCC[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963446246 IXMSKAIVDBCMLU-GMCHKSTQSA-N 494.635 6.924 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1OCCCN1CCCc2ccccc21 1772610625 MYDFZQPERCVXKB-OQLLNIDSSA-N 461.989 6.466 30 1 JKEF CC(C)(C)c1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1 1857551566 WEBQQUVOYAUIKQ-LGJNPRDNSA-N 458.414 7.218 30 1 JKEF CC1(C)CC[C@]2(CC[C@]3(C)C(=C[C@H](O)[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)[C@@H](O)C[C@]34C)C2=O)C1 2356387026 DVSAEWSTSCPHTG-XPYSTYGGSA-N 458.683 5.044 30 1 JKEF C=C(C)[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 2356428569 PWWUKOGQXODHSI-FWRFMQKPSA-N 480.777 8.928 30 1 JKEF COC(=O)[C@]1(C)C[C@@H]2[C@](C)(CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@@]4(C)CC[C@]23C)CC1=O 2356490542 MTZSYUQVIKIBDX-GESRMCJESA-N 478.629 5.965 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@H]([C@H](C)C[C@H](O)C[C@H](C)CO)CC[C@]23C)[C@]1(C)CCCO 2356493045 JFEIXQKYVJTKKW-CZFJFMKZSA-N 460.743 6.526 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 2356519512 FKODHSNAGSSFQI-HJIYFKARSA-N 496.732 7.580 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356578732 CQYNGKPLHGNVHC-BSFAZCBMSA-N 472.710 6.060 30 1 JKEF CC(C)=CCCC(C)=CCC1=C(OC(=O)C(C)C)C(=O)C(OC(=O)C(C)C)=C(CC=C(C)C)C1=O 2356598284 LLCTZEXRKYOVJM-UHFFFAOYSA-N 484.633 6.484 30 1 JKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@]13OC 2356627356 GKHFGEBUACPMBJ-CRFLDRMFSA-N 458.727 6.781 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](C=O)[C@@]34C)[C@H]12 2356693036 VNQNQJNGBWCRSN-ZSQCUZORSA-N 484.721 6.213 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 2356798783 SWEORKIKYRCFFJ-HFLDLHGRSA-N 472.710 6.067 30 1 JKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CC[C@H](CC2=CCN=C2)C1 2356868156 WYUWKZRVZDARSM-ADWZMSLQSA-N 493.729 5.822 30 1 JKEF COc1ccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2C#CC2(O)CCCCC2)cc1 12476904 WEZSIGWUVUZJTJ-UHFFFAOYSA-N 466.533 6.551 30 3 JKEF C[C@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CCCC3)C=C2C1=O 13687473 ZROAWLPMPOAQCE-HKBQPEDESA-N 492.575 5.054 30 3 JKEF O=C1C=C2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C[C@]2(Cc2ccccc2)CC1 28953688 ULSWLLCHBONCEP-MUUNZHRXSA-N 457.595 5.266 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC#N 29468853 SMVXSAIHDAVEOH-FXRMYFSISA-N 451.695 7.933 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)c1ccccc1 36330873 AQUWRIVALYMUHD-KKUMVYOXSA-N 461.734 9.124 30 1 JKEF COc1c(O)cc2c(c1C)C(=O)C=C1[C@@]3(C)CC[C@@]4(C)[C@H](O)C(=O)[C@H](C)C[C@H]4[C@]3(C)CC[C@]12C 39036013 XAXJBZNZNJCMRZ-YYFDBVFDSA-N 466.618 5.282 30 1 JKEF O=S(=O)(/N=C(O)/C=C/c1cccc2ccn(Cc3ccccc3-c3ccccc3)c12)c1cccs1 45253257 BCXVIGXTTLNQNH-FOCLMDBBSA-N 498.629 6.777 30 1 JKEF Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cnc5[nH]ccc5c4)c3)cc(C(F)(F)F)c2)cn1 53312711 DLOZQOMNAXUPLC-UHFFFAOYSA-N 485.469 5.728 30 1 JKEF Cc1ccc(CS/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1 64516269 KBYHKBHMDXFPPA-HYARGMPZSA-N 457.820 7.568 30 1 JKEF CCCOc1c(Br)cc(/C=C2\CCC/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1OC 73280350 KNPKMMXYDJRGLT-XYAZGONESA-N 486.362 6.375 30 1 JKEF CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC[C@H](O)CCCCCCC 85857540 RQAJGXOXTHUITK-GDLZYMKVSA-N 480.818 9.668 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCCC(=O)CCCCC[C@@H](O)CCCCCCCCC 85857640 QFHNVRXMVIWOFO-PMERELPUSA-N 466.835 10.489 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)CCCCCCCC 85913696 JEVBMUVAWTUWJK-PMERELPUSA-N 452.808 10.099 30 1 JKEF endogenous,in-man COc1ccc(C(=O)C[n+]2cn([C@H](C)c3ccc4oc5ccccc5c4c3)c3ccccc32)cc1 96915730 HTMHDALVSMDEIF-HXUWFJFHSA-N 461.541 6.329 30 1 JKEF N#Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 101704486 QVMGDDAULZLNOQ-PUZFROQSSA-N 456.575 5.008 30 1 JKEF CC[C@@H]1[C@@H]2Nc3ccc(Cl)cc3[C@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 169354213 BELDZSBSZPXYGY-URBBEOKESA-N 483.033 5.605 30 1 JKEF CC(=O)[C@H](CC[C@]1(C)C(=O)C=C2[C@H]1CC[C@H]1C(C)(C)C(=O)CC[C@]21C)[C@H](C)CC/C=C(/C)C(=O)O 238775938 JELSBSFWZHKWLL-DILKAXLLSA-N 484.677 6.356 30 1 JKEF Cc1cc2c(nc1C)CCCCN2C[C@H](C)ON=C[C@H](C)[C@@H](OCc1ccccc1)C(C)C 254046325 POMNSWMVFMKXAI-LXWOLXCRSA-N 451.655 6.110 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255254535 OLQWRHGOSAQUND-CXWHKVLPSA-N 454.783 8.971 30 1 JKEF CC(C)c1cc(/C=N/Nc2nc3ccccc3s2)cc(/C=C/C(=O)c2ccc(F)cc2)c1O 473154263 FXHLLOZHOXOPEM-GUNDNOKVSA-N 459.546 6.607 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3oc4c(c3C)[C@H](O)CCC4)nc2cc1Br 586905571 UICWBFLUXWAARW-LJQANCHMSA-N 475.427 7.003 30 1 JKEF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6cc(C#N)ccc6[nH]5)cc4)nc(O)c23)C1 587037296 CXITUAVPZIECPP-CQSZACIVSA-N 451.555 5.994 30 1 JKEF Fc1c(F)c(F)c(/C=C/c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c(F)c1F 587133775 CHIDQRZWNWEOSE-OWOJBTEDSA-N 473.117 6.090 30 1 JKEF C#CCN(Cc1nc2ccc(CC(=O)OCC)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193372 IPTFZQJPJKAFML-UHFFFAOYSA-N 493.563 5.053 30 1 JKEF CCCc1c(O)ccc2c1O[C@](C)(/C(Cl)=N/Nc1ccc(Br)cc1)CC2=O 587459925 ZQVWLSFRZXNHOZ-MOWYTJSFSA-N 451.748 5.496 30 1 JKEF CCCCCCCCCCCc1[nH]c2ccc([C@H](C)CC)cc2c1C(=O)N[C@H]1CCOC1=O 587643437 UIWJDIOQKCTTFI-NLFFAJNJSA-N 454.655 6.800 30 1 JKEF Cc1ccc(Oc2ccc3ncccc3c2N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879325 BJHHANQWWLVBMQ-UHFFFAOYSA-N 490.390 5.935 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](c2ccccc2)N2CCCC2)cc1 587885003 UDCLSASCCKKQMB-MUUNZHRXSA-N 477.435 5.889 30 1 JKEF Cc1cc([C@@]2(C(F)(F)F)c3cccc(F)c3CCN2[C@H]2CCSC2)ccc1C(F)(F)F 962691699 AVNHSTHGOVAKPG-YWZLYKJASA-N 463.462 6.322 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1-c1ccnn1C 1772612799 WECGIAPEUHDSBY-DEOSSOPVSA-N 491.473 5.208 30 1 JKEF COc1ccc(N(Cc2ccc3cccc(Cl)c3n2)C(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1 1772630765 QJRXHFMZDYBTMH-FRKPEAEDSA-N 487.943 5.262 30 1 JKEF CC(C)Cn1c(/C=C/C=C/C(=O)/C=C/C=C/c2nc3ccccc3n2CC(C)C)nc2ccccc21 1857567084 RFYZORNXHRNUIE-MKXSJUGRSA-N 478.640 7.106 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1cccc(C)c1)=C1C(=O)O[C@H](CO)C1=O 1857624432 OEECGLYZTWBFHW-AREMUKBSSA-N 471.682 6.307 30 1 JKEF C[C@@H]1C(=O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C 2356522254 AQKDBFWJOPNOKZ-OILFMJBKSA-N 450.619 6.071 30 1 JKEF CO[C@]1(C(C)=NO)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356746615 GXDRQKRSEWVQDF-NBONKGCJSA-N 481.633 5.381 30 1 JKEF C=C1CC[C@]2(C)CC[C@](C)(C(=O)O)C[C@@H]2[C@]1(C)CCc1c(C)ccc2c(C)c(O)c(O)cc12 2356753460 ZMBNMIOJXQJKNU-GDZXGLFHSA-N 450.619 7.054 30 1 JKEF C[C@@H]1C(=NO)C[C@H](O)[C@H]2[C@@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@@]5(C)CC[C@@]4(C)[C@@H]3CC[C@]12C 2356849002 PKOSEYTWPJOEAU-IJPBIEAQSA-N 457.743 7.689 30 1 JKEF CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@H]1O 11592585 MPDGHEJMBKOTSU-HAVSQWBISA-N 470.694 6.413 30 1 JKEF Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C(C)(C)C(F)(c2ccccc2)c2ccccc2)CC1 13833199 LQRMBTMBFJSWNP-AREMUKBSSA-N 470.592 5.038 30 1 JKEF 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30 1 JKEF CC1=C(Br)[C@@]2(C(C(C)C)=C(Br)C1=O)c1ccc(F)cc1C[C@H]1CCCN12 963106402 RLSCWGABJHOICA-VFNWGFHPSA-N 483.219 5.598 30 1 JKEF N#Cc1ccc(S(=O)(=O)N(Cc2cccc3ccccc23)c2ccc(Oc3ccccc3)cc2)cc1 1772590268 DCRUKQGJHAKQAZ-UHFFFAOYSA-N 490.584 6.899 30 1 JKEF CCCCCCCCCCCCNC(=O)Nc1ccc(-c2nonc2-c2ccc(Cl)cc2)cc1 1772597325 DBLSNPAMMHDFMY-UHFFFAOYSA-N 483.056 8.099 30 1 JKEF COc1ccc(C(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)cc1OC 1857558912 DUFMLKGMTAIKBH-UPPKGELVSA-N 450.575 6.680 30 1 JKEF N#Cc1ccc(N2C(=O)[C@H]3Cc4ccc(OC5CCCCC5)cc4CN3C2=S)cc1C(F)(F)F 1857745068 HUXCFQFUCYGGTL-JOCHJYFZSA-N 485.531 5.347 30 1 JKEF COc1cc(-c2nc(/C=C/C(=O)c3ccc(N)cc3)cc3c2[nH]c2ccccc23)cc(OC)c1OC 1857765586 OZODNRLYYAPYGL-OUKQBFOZSA-N 479.536 5.887 30 1 JKEF CC[C@@]12C=C(CO/C(=N/c3ccc(C)cc3)SC)n3c4c(c5ccccc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c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O 2356839142 DTDUNRQFNQNYEJ-DGAAGCCJSA-N 468.554 5.595 30 1 JKEF COCCN1C(=O)c2ccccc2[C@H](/C(O)=N/c2ccc(Cl)cn2)[C@H]1c1cn(C)c2ccccc12 9561160 JHWZVFZXOBCFGZ-LOSJGSFVSA-N 488.975 5.442 30 1 JKEF CCCCCCCCCCCC[C@@H]1CCC[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1 38150959 DQRPYJUUBLRUHZ-NAKRPHOHSA-N 484.769 8.468 30 1 JKEF CCc1[nH]c2ccccc2c1/C=N/c1nc(-c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)co1 40860649 ABCMLCXLCIXKKE-FJEPWZHXSA-N 464.956 7.938 30 1 JKEF Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12 45288050 DZIUPOCVDSYPSY-UHFFFAOYSA-N 476.584 5.647 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 45386682 IEWHEHWXBLPFER-UWIODJJLSA-N 454.607 6.213 30 1 JKEF Cc1ccccc1C[S@@](=O)[C@@]1(Cl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 58599664 DEKIFCQBXMDCGS-HYBQTTBESA-N 471.062 5.666 30 1 JKEF CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCC 59206254 POOOTUBYIGVPQB-IDRGLWHPSA-N 495.789 6.749 30 1 JKEF in-vitro CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(C#N)cc1 82158585 DOWXHXYWYQPHMO-UHFFFAOYSA-N 453.590 5.222 30 1 JKEF Cc1cccc(-c2ccc(F)cc2)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N 95608631 UAYYZCKWQXXJGZ-UHFFFAOYSA-N 466.519 5.117 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)O[C@H](CO)C1=O 101515043 ZNJYVLMQVAYAFG-ZCCPQQFYSA-N 457.655 5.998 30 1 JKEF C[C@H]1CCC[C@H](C)N1CC#CCn1nc(-c2ccccc2)n(-c2cccc3ccccc23)c1=O 103171426 FMUGXQQOARNTER-GOTSBHOMSA-N 450.586 5.121 30 1 JKEF CC[C@H]1c2cc(c3ccccc3c2)CC[C@@H](CC)CCC(=O)CC(=O)/C=C/c2cc(OC)c(O)c1c2 103529752 CXMTXCAWTMOXRI-NTDYMLGNSA-N 484.636 7.390 30 1 JKEF biogenic,in-vitro CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@]34C[C@@](C)(CC[C@]3(C)CC[C@@]21C)C(=O)O4 104368506 NCFVZZZXSIOSQB-HTTGWWCZSA-N 468.678 6.007 30 1 JKEF in-man CN1/C(=N\P(=O)(Oc2ccccc2)Oc2ccccc2)CC(c2ccc(CO)cc2)=C[C@@H]1C1CC1 104668255 KXYGSTHZBCWBTC-UNKVIKJCSA-N 488.524 6.341 30 1 JKEF CC(C)c1cccc(C(C)C)c1Nc1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1 118349207 UHCOVPOPVLOZFW-UHFFFAOYSA-N 453.627 6.205 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@@H](C(=O)O)[C@]43C)[C@H]12 118937486 WLCHQSHZHFLMJH-UGTIEDQLSA-N 486.693 6.010 30 1 JKEF endogenous,in-man CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OS(=O)(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 169303947 DJHSDHOZIMKDFC-YWMUFLPLSA-N 494.560 5.093 30 1 JKEF CCCCCCCC(=O)O[C@@H]1C/C=C(\C)C[C@H]2O[C@@H]3[C@H]4[C@@H](C[C@@H](C)C(=O)[C@H]42)[C@@H](C)CO[C@@]13C 238739544 DYSXWOGOOCJDGH-MWPQEZMGSA-N 460.655 5.649 30 1 JKEF CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc3)C(=O)[C@@H]12 253684961 UMGKGJUPDLPFRP-WPCSXEEOSA-N 455.599 5.027 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3c(OC)cccc3oc2=O)cc1 473153261 ZPIHMHCDUNMRLV-IIXCLMFLSA-N 498.531 5.894 30 1 JKEF N#Cc1nc(Cl)cc2nc(-c3c4c(nc5ccccc35)/C(=C/c3ccc(Cl)cc3)CC4)[nH]c12 587077634 VMNNZNSDMKZZNU-RVDMUPIBSA-N 468.347 6.838 30 1 JKEF Fc1c(F)c(F)c(/C=C\c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c(F)c1F 587135106 SJXDVYQLKSYHFP-RJRFIUFISA-N 457.118 6.210 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2cc1Br 587152939 ISJHGUACNBDRJJ-UHFFFAOYSA-N 495.436 8.538 30 1 JKEF N#Cc1cc2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2cc1C#N 587221221 GFMLIDGTFPOXOF-GDLZYMKVSA-N 495.542 5.934 30 1 JKEF CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)c4coc5cc(C#N)ccc45)cc3n2)cc1 587277745 FNLDIQCWUYIKDX-UHFFFAOYSA-N 474.442 6.387 30 1 JKEF C#C[C@]1(c2ccc(Br)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339149 YDUZUSNZUCONJS-FYYLOGMGSA-N 455.254 5.321 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587347204 ONDVENNUOUDRET-UJCCJREASA-N 487.571 6.509 30 1 JKEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OCC)c1OC(C)C 587590776 APKKHOQRXKMNIF-RBJSKKJNSA-N 460.526 6.010 30 1 JKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604216 RPTUBLHRDNYROZ-FPDVAVJRSA-N 496.603 6.401 30 1 JKEF CC(C)(C)c1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1 587626652 YRYDVJSBCKQSQK-UHFFFAOYSA-N 481.358 7.753 30 1 JKEF COc1cccc([C@]2([C@H](CC#N)c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587733960 QFGPJJXZKNRTCM-VJBLKOIQSA-N 479.393 6.072 30 1 JKEF COCCSC1=C(C)C(=O)c2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587841344 AECQPRANGWGJCR-NPMABZOXSA-N 476.411 5.216 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(CS(C)(=O)=O)ccc1Nc1ccc(Cl)cc1 587917690 PYUZLWAPFITRTA-UHFFFAOYSA-N 460.382 5.690 30 1 JKEF O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cn4)C3=O)o2)c1 653918490 HJLHPONAHNNPNR-BUGKFGNISA-N 485.496 5.988 30 1 JKEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)Nc4ccc(OC)c(OC)c4)[C@@H]2CC[C@]1(O)C3 1772640459 BYVUDLZJTYFWPT-OJEPFFBLSA-N 468.638 5.662 30 1 JKEF CCCCCCCCCCn1c(=N)[nH]c2cc(NC(=O)c3ccc(CCCCC)cc3)ccc21 1857538652 YELHNODTMYHZSY-UHFFFAOYSA-N 462.682 7.575 30 1 JKEF C=C(CC(=O)Nc1ccc(C(F)(F)F)cc1F)C(=O)Nc1ccc(C(F)(F)F)cc1F 1857619244 WAOYAPKXLWXSGP-UHFFFAOYSA-N 452.301 5.526 30 1 JKEF C=C1/C(=C\C=C(/CCCCCCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O 1857754628 PPRIVUKJJGEEPY-LAWCRIGYSA-N 468.722 7.303 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4cc[nH]c4)C3)C[C@H](CCO)[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@@]23C 2356399737 FZZKCDZNGQGDCK-LBTOUDNOSA-N 475.717 6.466 30 1 JKEF CC(=CCCC=C(C)CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1)CCC=C(C)CC[C@@H]1OC1(C)C 2356524859 DJKSJAZDBWRFLH-OWWCKCFISA-N 476.742 7.193 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(C)CC[C@H]([C@H](C)CCC=C(C)CO)[C@]4(C)CC[C@]34C[C@]4(CCC(=O)OC)[C@@H]12 2356607543 LSBCUXSKJRJJJU-DUYQIWDASA-N 498.704 6.005 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@@H]([C@@H](C)CC[C@@H]3OC3(C)C)[C@]21C 2356658061 DMYGYNZMARKXOI-SZQCPZBASA-N 456.667 6.270 30 1 JKEF C=C1C(=O)C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1OCC1=CCCC(=C)[C@H]2CC(C)(C)[C@H]2CC1=O 2356692562 CGJYIDMNRMHOEO-KCFWYOCNSA-N 450.663 6.797 30 1 JKEF C=C(CCC=C(C)CCC=C(C)C)[C@@H]1C[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]2CCC[C@@]12C 2356755442 LSJKCSKDUPCFGS-NAYGEEGBSA-N 468.766 9.216 30 1 JKEF COC(=O)C(C)=C[C@@H]1C(C(C)=O)=CC[C@@H]1C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@]12C 2356803380 XARGKEKNBXAWQG-LHUKBBBYSA-N 494.672 5.974 30 1 JKEF CCC/C(C[C@@H]1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1 3915649 XNRBBSJYERPMMB-KVTAASGQSA-N 471.597 6.607 30 1 JKEF in-vivo C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@@H](C#CC(O)(CC)CC)OC)C[C@@H](O)C[C@@H]1O 3932408 GUSFLJALBCPIGE-ULRJMMBRSA-N 470.694 5.333 30 1 JKEF N#Cc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1 28522502 MHJXLVTYMLXXNI-KEWLPNKHSA-N 461.315 6.288 30 1 JKEF N#Cc1ccc2sc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1 38851927 IVPFXJILELLQTP-UHFFFAOYSA-N 487.456 5.412 30 1 JKEF C/C=C/C=C/C(=O)O/N=C/[C@@H]1C(C)=NN(c2ccc(Cl)cc2)[C@H]1Sc1ccc(F)cc1 40864592 ZTABKDKNBNBFKU-PTOXLPJTSA-N 457.958 6.071 30 1 JKEF CCCCCCCCCCCCCCCCOC[C@H](COCCCC[N+](C)(C)C)OCC 42784563 QOWYDHLTIQZRNQ-MUUNZHRXSA-N 458.792 7.392 30 1 JKEF C=C[C@]1(C)Cc2c(OC(=O)c3ccccc3)ccc(OC(=O)c3ccccc3)c2C[C@@H]1C(=C)C 43060688 OSQJOIHYNLYGDZ-FYBSXPHGSA-N 452.550 6.608 30 1 JKEF biogenic CCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O 44419217 IVKMSPXFPWQBNA-UHFFFAOYSA-N 487.634 5.747 30 1 JKEF O=C(/C(=C\c1ccc(O)c([N+](=O)[O-])c1)S(=O)(=O)Cc1ccccc1Cl)c1ccc(Cl)cc1 64527840 JDZRUEJOURJRAU-CIAFOILYSA-N 492.336 5.446 30 1 JKEF COc1cc(-c2cc(-c3c[nH]c4cc(F)ccc34)nc(N)c2C#N)cc(Br)c1OC 72175143 ZGTVBMHQTOYWSP-UHFFFAOYSA-N 467.298 5.270 30 1 JKEF C[C@]12CCC[C@@](C)(CNC[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)[C@H]1CCc1ccccc12 82051207 LNEIWVXRJNLQAM-VTKHXYCWSA-N 491.716 5.814 30 1 JKEF COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2Cl)cc1 96176549 HDVOBABYZAOYHY-NRFANRHFSA-N 482.001 6.592 30 1 JKEF O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 98085217 HQVNITDYYIXUBA-VGOFMYFVSA-N 492.398 5.952 30 1 JKEF Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NO)c[nH]4)c3)cc2F)c1 116233849 COYINHYXPZWRFV-UHFFFAOYSA-N 479.443 5.219 30 1 JKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccccc2)[C@@]13C(=O)O 169359055 MQDVQACAJARLJR-MJNHSFDESA-N 450.575 5.158 30 1 JKEF CCCCCC/C=C/c1ccc(OC)c([C@@H]2[C@@H]3C=CC[C@@H](C)[C@H]3C(=O)N2Cc2ccccc2)c1 299813200 FZMDQOANFAKWNL-LMKFBKCBSA-N 457.658 7.591 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ccc(OC)nc3Cl)[nH]c2cc1Br 587088501 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C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)OC)[C@@H](C(C)C)CC[C@@]43C)[C@@H]12 2356540803 ABZVOPDGFRXKOS-FFKZMORNSA-N 456.755 8.453 30 1 JKEF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@@]3(CCC=C(CCC=C(C)C)C3)[C@H]21 2356546593 NUAAGTQABFJVQV-LHRORTHOSA-N 494.628 5.841 30 1 JKEF C=CC(=C)CC[C@@H]1[C@](C)(O)[C@H](O)C[C@@H]2[C@](C)(COC(=O)C=Cc3ccc(O)cc3)CCC[C@@]12C 2356584600 KSSMCBMLOPQHOP-RMMWHPJQSA-N 468.634 5.416 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356638157 TWKNDDJHVQUEJF-VLPQPIQCSA-N 458.727 5.968 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356684735 WYMXCCLBXFJBOO-XRCFDWHASA-N 468.766 8.597 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]4[C@H](C)[C@H](C=O)CC[C@]4(C)CC[C@@]23C)C1(C)C 2356687117 FGDWEZONZSARPZ-MUVHKXJHSA-N 484.765 7.855 30 1 JKEF COc1cc(C)c2c(c1)C(=O)C[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@@]3(C)CCC[C@@]3(C)C1)O2 2356785589 AKDRRSCJXVOUNY-HZFUHODCSA-N 454.607 5.745 30 1 JKEF C[C@@H]1C(O)=CC(=O)[C@H]2[C@@]34CC[C@]5(C)[C@@H]6CC(C)(C)CC[C@]6(C)CC[C@@]5(COC3)[C@@H]4CC[C@]12C 2356806551 AGUOXLGCGOKFIQ-WEDOQDFUSA-N 454.695 7.109 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)CC3(CCCC3)[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@]23C 2356818327 DSPUXKMRWBUVGR-VKKPTIHSSA-N 485.756 7.858 30 1 JKEF CCCCCC[C@H](C)C(=O)C1=C2C3=COC(c4c(C)cccc4O)=CC3=CC(=O)[C@]2(C)OC1=O 13405176 BNPNEDGQFYVZTE-HPGBDJQBSA-N 462.542 5.252 30 1 JKEF biogenic O=C(O)C[C@@H]1CCCc2c1n(Cc1cccc(OCCCC#Cc3cccnc3)c1)c1ccc(F)cc21 28113712 VWNGGSJYQAOKAV-DEOSSOPVSA-N 496.582 6.329 30 1 JKEF CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)/N=C(/N)NCc2ccco2)cc1 29130189 XCQIQYJMELHHDM-UHFFFAOYSA-N 490.991 5.488 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(=C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 40424085 ZMCRUDHUTIZNBA-XDZMNQSHSA-N 456.711 7.566 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 40429627 SLTDBCRLPSTKBX-QMHKHESXSA-N 456.369 5.918 30 1 JKEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)ccc1O 40861272 KCMVZJNVIRPSNT-FNORWQNLSA-N 478.353 5.405 30 1 JKEF COc1ccc(COC(=O)OC[C@@H]2CC[C@]3(C)C(C)=CC(=O)C[C@H]3[C@]2(C)CCC2=CCOC2=O)cc1 53295785 GLPAYJFEMAXYNA-QYDRJVAWSA-N 496.600 5.570 30 1 JKEF Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3N3CCOCC3)cc2)o1 96176837 GIDVOYMKBFYOHI-SANMLTNESA-N 486.568 5.217 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]43C)[C@@H]2C1 238761524 LTZYNFNUTGQUAT-MOWOGZEKSA-N 470.694 6.413 30 1 JKEF CC1(C)O[C@H]1[C@H]1CC([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3C[C@@H](O)[C@]24C)=CO1 255268985 SUFZQEDPLSRMBD-TUZBOLHBSA-N 470.694 5.607 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(O)C(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 299825624 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COc1ccc([C@@]2(c3cc(C)cc(C)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963186022 FOQXRQQNEKZFLE-ROJLCIKYSA-N 458.605 6.727 30 1 JKEF COC(=O)CCCC[C@]1(c2ccc(F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197826 ZZWRUJMGZZYUHE-PXJZQJOASA-N 456.561 5.926 30 1 JKEF N#Cc1cccc([C@@]2(C3CCC3)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c1 963414131 IYHSSFZSRQWCPT-YZNIXAGQSA-N 475.548 5.235 30 1 JKEF CCCCCCC[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963446250 IXMSKAIVDBCMLU-IUDBTDONSA-N 494.635 6.924 30 1 JKEF O=C(C[C@@H](Cc1ccc(Br)cc1)C(=O)O)[C@@H](S)Cc1ccc(-c2ccccc2)cc1 1772586481 ZYMHBOHXPYYQFF-QPPBQGQZSA-N 483.427 5.860 30 1 JKEF CCO[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1 1857557966 MAXNDLMVLPNMAO-RWSKJCERSA-N 482.672 5.373 30 1 JKEF CCN(CC)CCNC(=O)[C@H]1CC(C(CC)(CC)c2ccc(C#C[C@@](C)(O)CC)c(C)c2)=CN1CC 1857578213 RNYPYXHYDLIBPE-DGPALRBDSA-N 495.752 5.001 30 1 JKEF N#Cc1cccc([C@H](NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1 1857579020 XCEPILFATYFKOJ-HHHXNRCGSA-N 498.475 6.834 30 1 JKEF N#C[C@]1(Br)C(=NBr)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1 1857609738 WBHQCQNZVDPMHP-AZUAARDMSA-N 456.137 5.730 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C)C(C)C 2356409454 JXMQXZBVYYFMBT-GNDNYXHGSA-N 472.710 6.069 30 1 JKEF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3c3ccoc3)[C@]12C 2356560565 VFSQXYZMHUBVJU-WPLZSWBISA-N 494.628 5.781 30 1 JKEF C=C(C)[C@H](CC=C(C)CCC=C(C)CCC=C(C)C)CCC(=CCCC(=CCO)CO)CO 2356561932 MLOMTKKLJWOLKF-SSEXGKCCSA-N 458.727 7.378 30 1 JKEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(OC)C[C@H](C)OC(=O)[C@H]4[C@H]3C2=CO1 2356596932 WRMZZWDEIVOQIO-LKUKFFMPSA-N 474.981 5.108 30 1 JKEF CC(C)=CC(=O)C[C@]1([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]23C)CO1 2356656550 KBLPYVJDYIZVPZ-ROYRFTBZSA-N 456.711 6.727 30 1 JKEF C=C1C[C@]2(C)[C@H](C)C(=O)CC[C@@H]2[C@]2(C)C(=O)C[C@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]3(C)[C@H]12 2356691381 HYHSTZCGDLUNRT-NVROJYMKSA-N 452.723 7.802 30 1 JKEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](OC)[C@]2(C)O[C@@H]2C(C)C)c(C)c(O)c1OC 2356738717 UUCVDKJZWUISKZ-FLDONVTPSA-N 473.654 5.959 30 1 JKEF C#CC=C[C@H](O)CCCCCCCCCCC[C@H](C)CCCCCCCCC=C[C@@H](O)C#C 2356785664 ALZDTPLXNDPFJZ-CHQNGUEUSA-N 456.755 8.135 30 1 JKEF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@H]1O)C(=O)C=C1[C@H]3CC[C@H]([C@@H](C)[C@H](O)CCC(C)C)[C@]3(C)CC[C@@H]12 2356794676 IAZDMCZKCXIPPW-VCYQSEFYSA-N 474.682 5.080 30 1 JKEF COc1ccc(C/N=C(\O)c2ccc3c(c2)N(Cc2ccccc2Cl)C(=O)CS3)cc1 3645342 WGHFZSKBDLUHDN-UHFFFAOYSA-N 452.963 5.492 30 1 JKEF C=CCc1ccc(O)c(-c2ccc(O[C@]3(C)CCC[C@]4(C)CC[C@@H](C(C)(C)O)C[C@H]43)c(CC=C)c2)c1 15206180 MNZIBUQUXCOKHC-GMWCSNPESA-N 488.712 8.031 30 1 JKEF biogenic CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 28107824 ILTQYWVUOPDTOL-FOFVFGKESA-N 470.694 6.413 30 1 JKEF COC(=O)c1ccc(CO[C@H](c2ccc(C#N)c(-c3ccccc3C)c2)c2cncn2C)cc1 28358048 DFDFVGRXQMTZKO-HHHXNRCGSA-N 451.526 5.360 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)/C=C/CCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 29236663 FDGRGXLYGSXKRF-NCRQJBFPSA-N 456.711 6.651 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 38143545 WLCHQSHZHFLMJH-GVHNFQTCSA-N 486.693 6.010 30 1 JKEF C[C@H](Nc1nccc(-c2ncn(Cc3ccc(C#N)cc3)c2-c2ccc(F)cc2)n1)c1ccccc1 40430590 NCHNRPIZKHSQIT-FQEVSTJZSA-N 474.543 6.239 30 1 JKEF Cc1ccc(S/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Br)cc2)cc1 64499305 TVAYEQJOOVZQLB-XQNSMLJCSA-N 452.417 6.840 30 1 JKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 64560203 RVBUYUAXMADMNF-JSOSNVBQSA-N 496.179 10.220 30 1 JKEF CCCCCc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4ccc(O)c(OC)c4)c3)nn2)cc1 71331511 ODCVFUQAPRXPGG-FOWTUZBSSA-N 467.569 6.277 30 1 JKEF O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4F)cc3)C2=O)cc1 72177217 RSWKXTCTOOKPFK-WFWALWOCSA-N 487.508 5.657 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCCCC 85974345 GZDHMHSDMDWLIJ-LQJZCPKCSA-N 496.905 11.061 30 1 JKEF endogenous,in-man CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CNC(=O)CCCCCCC)COC 95554496 AQYBJBONZWDDJB-AFNANRNESA-N 495.789 8.059 30 1 JKEF C[C@H]1[C@@H](Nc2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@H]1C2(C)C 105184671 XLQLPUVXKUGGLH-HAFLYIAKSA-N 471.649 5.903 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118915255 FQXKPPBUTHZNET-SRYDIXQRSA-N 456.755 7.387 30 1 JKEF in-vitro C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2CCC(C#N)(c1ccccc1)c1ccccc1 169314744 ALHQQATZRRALJQ-PBJDVLEBSA-N 498.670 6.845 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CN=C4CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 169714151 RFYWPWKLEZDDIT-KYMQUBMSSA-N 480.652 5.941 30 1 JKEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=C(O)C(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 255214540 HBMFUYIFUOPBGL-CCVUOZIJSA-N 472.710 6.062 30 1 JKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc4ccc(O)c5c4c(c3C[C@@H]12)-c1ccccc1C5=O 586991227 RPEASUBAFZJQCJ-RMZYSMGFSA-N 487.599 6.473 30 1 JKEF N#C[C@H](F)[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329236 KXUHVICLVNINLB-XJUOHMSHSA-N 459.370 5.666 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(OCc3ccccc3)c2[nH]1 587964985 LLKNLDDRRCCHGW-JQJKFXDZSA-N 498.711 8.079 30 1 JKEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(c4ccc(C)cc4C)CC3)cc1)C2 1772629194 PTPWVJRBTQXHNO-LFVJCYFKSA-N 468.597 5.470 30 1 JKEF N#Cc1ccc(Cn2cc(C(=O)C(=O)Nc3cc(-c4ccc(Cl)cc4)no3)c3ccccc32)cc1 1772645401 ZXYGWDOCBFRYRH-UHFFFAOYSA-N 480.911 5.691 30 1 JKEF COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)cc1OC 1772654010 ONHMKRRLHIVAHZ-DHZHZOJOSA-N 454.482 5.181 30 1 JKEF 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N#Cc1ccc(C23CC4(C2)[C@@H](c2ccccc2)N(Cc2cccnc2)C[C@@H]4[C@H]3c2ccccc2)cc1 61695573 WRXLZVHQGNVPNO-ZCGWPHLNSA-N 467.616 6.642 30 3 JKEF CC(C)=CC[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740814 PXSVVKFDCDWHOU-RUZDIDTESA-N 482.532 5.503 30 1 JKEF Clc1ccccc1CCN/C(=N/c1ccc(Br)cn1)SCc1ccccc1 28004154 YKDSGTQDZRTRNN-UHFFFAOYSA-N 460.828 6.251 30 1 JKEF COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@@]4(C)CC[C@@]23C)C[C@@H]1O 31749682 HDIIUCVOZICRAQ-RYBQJOFNSA-N 480.645 5.757 30 1 JKEF Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@H](C(=O)O)c2cccc(-c3ccccc3)c2)cc1 34313757 PWCJRVHHEVIVSL-HKBQPEDESA-N 497.594 7.322 30 1 JKEF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@@H](O)[C@]5(C)C=O)CC3=CC(=O)[C@@H]12 36411169 AEHNGXKQQZDWGN-ANGLHQKGSA-N 470.694 5.498 30 1 JKEF CC(=O)O[C@@H]1C[C@@]2(C)C[C@@](O)([C@@H]3CC(=O)C(C)=C[C@H]3OC(C)=O)CC[C@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 38661241 NCUKRXXKINVRFV-LQLBMPDUSA-N 488.665 5.159 30 1 JKEF CC1=NN(/C(C)=N\OC(=O)c2ccc(F)cc2)[C@H](c2ccccc2OCc2ccc(F)cc2)C1 40393353 BGLLQERBGONCNL-WLMZRZLBSA-N 463.484 5.857 30 1 JKEF COc1cccc(C[C@H]2C(=O)C[C@@](CCc3ccc(C(C)(C)C#N)c(F)c3)(C3CCCC3)OC2=O)c1 40402545 KIYUHIRXTZQCJQ-NGQVCNFZSA-N 491.603 5.872 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)N1C[C@H](c2ccccc2)[C@H]1c1ccccc1 44005911 GNZYULSOQBEZNP-JHOGNTPNSA-N 473.745 9.391 30 1 JKEF Cc1cc(Oc2ccc3cc(C#N)ccc3c2Br)nc(Nc2ccc(C#N)cc2)n1 53293990 IIGWALFKZFGUOM-UHFFFAOYSA-N 456.303 5.980 30 1 JKEF Cc1ccsc1/C=C(\C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccc(Cl)cc1 64499422 AKUNTQSPWDIKTF-UDWIEESQSA-N 461.948 5.457 30 1 JKEF CCc1cccc(NC(=O)N2CCc3nc(-c4cccc(C#N)c4)nc(-c4ccccc4C)c3C2)c1 71340720 BTLTWBJIMQJJAP-UHFFFAOYSA-N 473.580 6.143 30 1 JKEF C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(=O)O 96085797 VEQOUQWWEZDGIO-PIGJLUHJSA-N 456.711 7.566 30 1 JKEF in-vitro Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=C\C(=O)c2ccc(Cl)cc2)cc1 96906769 VSADGHDWZPARHY-NVNXTCNLSA-N 477.973 5.045 30 1 JKEF COc1ccc([C@@H]2CC(=NOC(=O)c3cccc(Cl)c3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931391 LZFYLPALSLYTSY-WMPKNSHKSA-N 478.976 6.078 30 1 JKEF O=C(/C=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1)c1ccccc1 103200200 QHWMMZQDSFVLGE-OUKQBFOZSA-N 496.279 5.026 30 1 JKEF Cc1cc(C)c(-c2nc3c([nH]2)[C@H](C)OCC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 149993752 ONJKOCNRBUUMGQ-IBGZPJMESA-N 454.574 5.219 30 1 JKEF CCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCCCCCCCCCC 169622623 SBEMHQVSQDLBLO-SZAHLOSFSA-N 478.934 13.221 30 1 JKEF C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/C=C\C(O)(CC)CC)C[C@H](O)C[C@@H]1O 254134638 LVLLALCJVJNGQQ-KKOXENLWSA-N 454.695 6.427 30 1 JKEF C=C[C@@H](O)C#CC#C[C@H](/C=C\CCCCCCC)O[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]21 299823259 DIMXKINIOMBQLP-WYNAOKPBSA-N 482.749 6.978 30 1 JKEF FC(F)(F)c1cc(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc(C(F)(F)F)c1 587110345 RWNMLJTUCZMXQR-UHFFFAOYSA-N 463.250 6.240 30 1 JKEF C[C@@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200242 VRSRBLKFOOMHCR-HNNXBMFYSA-N 490.485 6.395 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C#N)c2cccc(Br)c2)N1 587680756 QEYCKAYKGCZNPX-XNPNBVRTSA-N 452.165 5.407 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc3nc[nH]c(=S)c3s2)cc1 587898268 FANMRLBNKXWYRR-UHFFFAOYSA-N 484.433 6.038 30 1 JKEF CCCCCCCOc1ccc([C@]2(CCCC(=O)O)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962561628 DLSRQRMGXKRKPT-YKGWIAGDSA-N 497.676 6.428 30 1 JKEF Cc1cccc2c1[C@](C[C@H](C)C#N)(c1ccccc1F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963842243 WFFRNLRHTOQOLD-JTTANEKDSA-N 466.553 5.564 30 1 JKEF N#Cc1ccc(N2CCN(CCc3ccc(OCCCN4CCCCCC4)cc3)CC2)c2ncccc12 1772605777 BQZCEWUNCDOHHN-UHFFFAOYSA-N 497.687 5.116 30 1 JKEF Cc1cn(-c2ccc(-c3csc(Nc4cc(C(F)(F)F)nn4CC(F)(F)F)n3)cc2F)cn1 1857576977 KHKKPDMEQCQQKW-UHFFFAOYSA-N 490.408 5.965 30 1 JKEF O=C(C[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccc(C(F)(F)F)cc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c3ccoc3)[C@]12C 2356730147 KNOGSODQMVSFAW-DBQJQPDJSA-N 464.602 5.808 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@@H]6C[C@H](O)[C@H](O)C[C@@H]6[C@@H]5[C@]4(C)N3)=CC(C)=C2C1 2356735068 ULGWAPXLTKGRPW-GOZFQDLFSA-N 465.722 5.930 30 1 JKEF C=C(CCC=C(C)CCC=C(C)C)[C@@H]1C[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]2CCC[C@@]12C 2356755443 LSJKCSKDUPCFGS-UQKKLRMYSA-N 468.766 9.216 30 1 JKEF CC(C)c1nc(C2CCCCC2)cc(-c2ccc(F)cc2)c1C#C[P@](=O)(O)C[C@H](O)CC(=O)O 26717317 HTJMKDMLOHVCNG-OAQYLSRUSA-N 487.508 5.474 30 1 JKEF CCc1ccc2[nH]c3c(c(=O)c2c1)/C(=N/CCCN(C)C)C[C@H](c1ccc(C(F)(F)F)cc1)C3 27094952 IEDTYRVFACWVDZ-USBHHMJNSA-N 469.551 5.580 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 35862893 FIADIPXEFYWJQV-SYNJDHFQSA-N 470.694 6.269 30 1 JKEF CCCCCCCCCCOc1ccc([C@@H](O)c2cccc(C(=O)O)c2)cc1CCC(=O)O 43307603 KMIVMJQFNICIDX-SANMLTNESA-N 456.579 6.003 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1 43439618 XTIMRXVPVFZNGL-XZOQPEGZSA-N 462.631 5.323 30 1 JKEF CCCCCCCCNC(=O)C[C@]1(C)[C@@H](OC(C)=O)CC[C@H]1[C@@H]1CCc2cc(OC)ccc2C1 43989956 VUUVTDPQEGMTSN-BZTWYALFSA-N 471.682 6.015 30 1 JKEF O=[N+]([O-])c1ccc(N/C(=N\c2ccccc2Br)N[C@H]2CCCc3ccccc32)c(O)c1 45192728 QHYMPKFDPISNNE-IBGZPJMESA-N 481.350 5.830 30 1 JKEF O=C(/C(=C\c1cccc(Cl)c1Cl)SCc1ccc(Cl)cc1)c1ccc(Cl)cc1 64503736 VLGLSFOQIGMQKG-UDWIEESQSA-N 468.232 8.457 30 1 JKEF CCOc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(F)cc2)cc1OC 64564593 YYHYMZSLSGCPRM-BUVRLJJBSA-N 488.964 5.725 30 1 JKEF CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@H](NC(=S)Nc1cccc(C#N)c1)CC(C)(C)O2 72175220 BOJQWPOZVDONAL-LJQANCHMSA-N 452.580 5.494 30 1 JKEF C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(F)c1 95589878 AQEUVBJFUGACMQ-VTNSRFBWSA-N 494.529 6.397 30 1 JKEF COc1ccc([C@H]2CC(=NOC(=O)c3ccccc3O)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931412 AEPXEGACVSDACA-JWQCQUIFSA-N 460.530 5.130 30 1 JKEF Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@@H](C(=O)/C=C\c1ccccc1)[C@@H]1OC(=O)c2ccccc21 102919819 FTTKFDCSVAEVNL-NDHMBDGJSA-N 495.575 5.611 30 1 JKEF Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)n3C)[C@@H](c3ccc(F)cc3)C2)cc1 103295791 HTALGBFAXDDNGR-RUZDIDTESA-N 497.961 5.776 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 103542937 GQJJJNOMHKKVHB-TYKPHQHLSA-N 489.955 6.130 30 1 JKEF CCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCC 169622248 NXSPXGARRUKOME-PEZBUJJGSA-N 492.873 11.658 30 1 JKEF COc1cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC(F)F)CC2)C3)cc(C#N)c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c3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2CCc3c(C#N)cccc32)C1 299855057 AXHRCHHCHLDMOV-RJRADHEHSA-N 495.589 5.934 30 1 JKEF FC(F)(F)c1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2cn1 586977599 YWBIOKGVSDBQEW-UHFFFAOYSA-N 494.702 6.506 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](O)c3ccccc3Cl)[nH]c2cc1Br 587060064 ZXVDEJRGGKXVNH-NRFANRHFSA-N 465.819 6.800 30 1 JKEF C[C@@H](c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130548 VEUMRMKYCBGTSY-BYPYZUCNSA-N 465.707 5.946 30 1 JKEF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2ccc(C#N)cc2[nH]1 587219403 AARJNHVTWKYWKK-MHZLTWQESA-N 478.596 6.841 30 1 JKEF COc1ccc(C=Nc2ccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2)cc1 587335821 LJHKPIVFUWADSS-JDXGNMNLSA-N 481.523 6.565 30 1 JKEF C=CCc1c(/C=C/[C@H]2C(C)=CCCC2(C)C)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366771 ZRKCLRWYAHCAJX-QHLVILHISA-N 463.621 8.781 30 1 JKEF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4C(=O)C[C@]31C)CC2=O 587480521 LBKOARVTQNSYLD-XPEXSXKESA-N 476.613 5.760 30 1 JKEF N#Cc1cccc(C[C@]2(c3ccc(Cl)nc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587551598 HKNXOCVZDRBVCM-RPLLCQBOSA-N 468.896 5.412 30 1 JKEF CCc1ccc(-n2c(C)cc([C@@]3(CC#N)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587578786 RVFFNLZJDLLFHD-BHBYDHKZSA-N 478.548 6.133 30 1 JKEF CCCCCCCCCCCCC[C@@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599470 FYSNZNQXJVKQCZ-LITSAYRRSA-N 452.635 8.204 30 1 JKEF C=CCOc1cc(Br)ccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587675968 CKXCSMAPBFVLLM-WLRWDXFRSA-N 455.165 5.539 30 1 JKEF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c2cccnc12 587888473 NHHJGZVNKFPLFZ-UHFFFAOYSA-N 478.173 5.023 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc3ccccc3n2)s1 587897590 KZLHADWNBQJBIE-UHFFFAOYSA-N 451.378 5.981 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Br)c(C)nc2[nH]1 587962834 JGLIKYZENXXGIF-DLADTNAWSA-N 486.498 6.965 30 1 JKEF COc1cc2c(cc1OC)[C@H](c1ccc(-c3ccc(C#N)cn3)cc1)N(C(=O)c1ccccc1N)CC2 963133950 ABJPQCBLHPQXTL-LJAQVGFWSA-N 490.563 5.008 30 1 JKEF COc1cccc([C@]2(c3cccc(C#N)c3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963184575 PNHCVRLXUOWWDQ-UPVQGACJSA-N 486.877 5.130 30 1 JKEF COc1cccc2c(=O)c3c(OCCc4ccc(Cl)cc4)cc(OC[C@H]4CO4)cc3oc12 1772593066 DRUYYZYUFGVQIT-SFHVURJKSA-N 452.890 5.007 30 1 JKEF C=CCO[C@@H]1[C@@H]2c3ccccc3N(C(C)=O)[C@H](c3ccccc3)[C@@H]2C[C@@H]1n1cc(-c2ccccc2)nn1 1857763932 XLCOVICNRYDTTP-LYVUGSSBSA-N 490.607 5.969 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)cn3c2)cc1 1911576999 POERRHKPFXYSST-NRFANRHFSA-N 478.470 6.181 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)OCC[C@@]34C)[C@H]12 2356370087 WTWBOCHNSSDHBX-CJRUBIROSA-N 458.683 6.080 30 1 JKEF C=C(C)[C@@H]1C[C@H](O)C(C)=C(CC[C@@H]2C(=C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]32C)[C@]1(C)CCC(=O)OC 2356419173 JDTRJLXTQXQSSV-NRHTZMNESA-N 484.721 6.977 30 1 JKEF C=C1CC[C@](C)([C@H](C)CC(=O)C[C@H](C)C(=O)OC)[C@]12CCC1=C2CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C 2356440766 PLPJTSHDSUGQQT-TXXRXSHESA-N 482.705 7.019 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(CO)[C@@H](O)CC[C@]43C)[C@H]12 2356618999 QKLZFJVVMKFYSN-PHVDLQBRSA-N 456.711 6.176 30 1 JKEF C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC=CS(=O)(=O)C(C)(C)C)=CC[C@H]23)C[C@H](O)C[C@@H]1O 2356648851 RFQHCLMGLJGZNV-JAHCCWDBSA-N 474.707 5.801 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2(CC[C@@H]1CC[C@@H](CNc2ccccc2)C1)[C@@H](N)C=O 2356658281 MVOZQKFSJFXUCR-GWRIDRRDSA-N 488.760 7.236 30 1 JKEF C=CC(C)(C)O[C@@H]1COc2ccc(C=CC(OC)=C(C)C(=COC)C(=O)OC)cc2OC1(C)C 2356696855 WJEHUVUPSLQNSI-XMMPIXPASA-N 472.578 5.223 30 1 JKEF C=C1CC[C@]2(C)CC[C@](C)(C(=O)O)C[C@H]2[C@@]1(C)CCc1c(C)ccc2c(C)c(O)c(O)cc12 2356753462 ZMBNMIOJXQJKNU-MBOHLOIDSA-N 450.619 7.054 30 1 JKEF COCCN1C(=O)c2ccccc2[C@H](/C(O)=N/c2ccc(Cl)cn2)[C@@H]1c1cn(C)c2ccccc12 9561161 JHWZVFZXOBCFGZ-DQEYMECFSA-N 488.975 5.442 30 1 JKEF C=CCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 13487341 RHFUWIXPHXRNRE-LMSSTIIKSA-N 486.704 5.361 30 1 JKEF C=CCc1cccc([C@@H]2[C@H](C)CC[C@H]3C(=O)N4[C@@H](CC[C@@H](C)[C@H]4c4cccc(CC=C)c4)C(=O)N32)c1 13782977 AXIHYLKWDQGWOT-FLCAQCBQSA-N 482.668 6.194 30 1 JKEF O=C(/C=N/NCc1ccccc1)NCCCCCCCNc1ccnc2cc(Cl)ccc12 28381894 OGWAXFSGJUPFIQ-ZCTHSVRISA-N 452.002 5.142 30 1 JKEF CCOC(=O)C[N+]12CCC(CC1)[C@H](NCc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1 36323570 CZANCSDTAQEYEH-YRQCDHHQSA-N 499.675 5.158 30 1 JKEF C=C(C)[C@H]1C[C@]2(CC=C(C)C)CC(=O)[C@@H](C(O)=C(C(=O)c3ccc(O)c(O)c3)C2=O)C1(C)C 40935654 VEEKTRKRLASDJR-LGKCOBPISA-N 452.547 5.216 30 1 JKEF CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](Cc1ccc(F)cc1)[C@@H]1CCCNC1 45322691 OPDMMKQMLPDIPW-DYESRHJHSA-N 490.463 5.680 30 1 JKEF CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC 59724800 CLDFUWPQRCVRHQ-UHFFFAOYSA-N 452.852 11.310 30 1 JKEF biogenic,in-vitro N#Cc1cnc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)s1 95597902 SXXCTLCXNYGFRR-UHFFFAOYSA-N 484.547 5.862 30 1 JKEF CCCCCCCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O 100971536 HXRQBOVMSBGQRE-LADGPHEKSA-N 456.664 6.093 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)C#CCC2CCCCC2)[C@]13C(=O)O 101321021 HPCHYYJYOHZDGW-XCSMHOCMSA-N 450.619 5.454 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Br)OCO2 103520999 MZHWGJZVPVCGDB-QUJHSJSKSA-N 496.357 5.553 30 1 JKEF CC1=C(/C(O)=N/c2ccc(Br)cn2)[C@@H](c2cccs2)C2=C(O)CC(C)(C)CC2=N1 103939865 LIWFLVSWGQRKKJ-HXUWFJFHSA-N 472.408 6.638 30 1 JKEF CCCCCCC[C@@H]1[C@H](C)c2c([nH]c3ccccc23)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 254113730 HVXYMFBOUMLZEH-VCKSWQBFSA-N 458.602 6.544 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O 255287553 ZPSJWLSADLCKBZ-BJLSYBTBSA-N 468.634 5.288 30 1 JKEF O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3)nn12)c1ccccc1 299860973 KDRICDPHJRKTNH-FOCLMDBBSA-N 486.394 6.783 30 1 JKEF C=CCOc1c(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587540937 SBIQVDQLEPIIBP-QPPBQGQZSA-N 497.341 5.821 30 1 JKEF Cc1ccc(-n2c(C)cc([C@@]3(CC#N)N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1C 587754111 XQAXYOUMOVIZKD-WGDIFIGCSA-N 480.425 6.304 30 1 JKEF CCC[C@H](CC1(c2nc3cc(Cl)nc(C#N)c3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782316 RWZMKLHUHVMZPP-GOSISDBHSA-N 450.970 5.845 30 1 JKEF COc1cc(NC2CCCCC2)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878298 WPDNYKFNARRMJK-UHFFFAOYSA-N 460.405 5.039 30 1 JKEF CCOC(=O)c1c(Cl)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1C 587884516 NTVLLSFVFVHNHF-UHFFFAOYSA-N 477.775 5.026 30 1 JKEF Cc1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Br)cc2cc1O 587888489 IUCMRMFZZFJDSL-UHFFFAOYSA-N 478.173 5.029 30 1 JKEF Cc1ccc(S(=O)(=O)c2ccc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587895620 GPQUCLYPPMSFMO-UHFFFAOYSA-N 486.420 5.039 30 1 JKEF CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccccc12 653816318 DEBGEDXBSMFDAS-WYMLVPIESA-N 454.551 6.245 30 1 JKEF C/C(Nc1cc(Cl)cc(Cl)c1)=C1/C(=O)c2ccccc2[C@]12NCCc1c2sc(C)c1C 963005608 FLMPENTYAVFRAJ-MLJBDGAYSA-N 469.437 6.643 30 1 JKEF CCCCCCCOc1ccc([C@@]2(CCC(=O)O)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963108743 PMHFKANTWFEQJN-YWEHKCAJSA-N 453.598 6.304 30 1 JKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)c1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)cc1 963230419 PJGBXEDBIBHIMT-JDKJRPHFSA-N 492.663 6.618 30 1 JKEF COc1c(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)ccc(F)c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c1cccs1 2356733231 GHNHRYJACXZOME-QBRNEFFTSA-N 483.674 5.588 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H](C)COC(C)=O 2356760361 DURQHBVGHHDPCG-BQFJKRPXSA-N 496.776 8.166 30 1 JKEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7cc8ccccc8cc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 36350295 XBJWCEGFPUPMIQ-ONJBOUJMSA-N 489.663 6.357 30 1 JKEF N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@@]1(c2ccccc2)CCCC[C@H]1CN3 40874272 WIKSFKMSAGYNQF-CCLHPLFOSA-N 472.514 6.953 30 1 JKEF CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)c1nccs1)C(=O)NC1(C#N)CC1 82064420 KRDRNTTYZGCKHL-GOTSBHOMSA-N 480.584 5.354 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C5C=C[C@H](CO)[C@H]6CC[C@H]7C[C@@H](CC3)[C@@](C)(N4)[C@@]576)=CC(C)=C2C1 85550051 QTGBQYGXNGJOTO-RATPDSHNSA-N 471.729 7.047 30 1 JKEF biogenic,in-vitro CCCc1nc(Cl)c(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)[nH]1 95571811 LWXNDXYDOSSUAH-UHFFFAOYSA-N 481.742 6.055 30 1 JKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CC[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1 100770657 YMDBGDFMXCMDEJ-ZVVFQSQNSA-N 474.641 6.750 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@@H](C)C(C)=O 114169279 GQJLFAGGBJJGDA-LOYHVIPDSA-N 450.836 11.230 30 1 JKEF CCC(CC)(Cc1nc2ccc(OCc3ccc(C)cn3)cc2n1Cc1ccc(C#N)cc1)C(=O)O 226032243 XDZCYGCIGVSDJU-UHFFFAOYSA-N 482.584 5.672 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC 238766931 TWFMQZXDUHCZFN-BPKGAUTMSA-N 488.753 7.089 30 1 JKEF CC(C)=CC(=O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255231477 MCDMXWYRSDKLQF-NKBVDRSVSA-N 454.695 6.693 30 1 JKEF C[C@@H]1CN=C([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)[C@@]2(C1)O[C@@H]2C 255267286 SRGGAOPAJJPYRZ-ALSXZVHMSA-N 455.683 5.460 30 1 JKEF CC(=O)O[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC[C@@H](C)C(=O)O1 261521247 NTMZMQPTVKQLGK-UAFYBVQUSA-N 454.607 5.184 30 1 JKEF COc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(Br)cc(C)cc2Br)n1 299826852 ODZMXYIVKDJJJS-UHFFFAOYSA-N 490.159 5.073 30 1 JKEF C=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](c4ccc(=O)oc4)C[C@H]4O[C@@]432)C1 299880905 NBLRISMPFJBPGB-MRYXSCLVSA-N 452.591 5.385 30 1 JKEF CC[C@]1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419676 HSQKKXSAXGXFSY-RNCFNFMXSA-N 486.277 5.695 30 1 JKEF Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2ccc(Cl)cc2Cl)cc1 587625563 KIGZACXBUABBOE-UHFFFAOYSA-N 492.221 8.985 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccccc2C(F)(F)F)N1 587714581 WAOAOTNCIXCQAU-XTZNXHDOSA-N 498.236 5.906 30 1 JKEF CCCCCCC[C@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587815134 YTUKNRBDGLZSDM-ONOMSOESSA-N 494.492 8.394 30 1 JKEF Cc1cc(Cl)c(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895163 LQGAVFXMJUZVDV-UHFFFAOYSA-N 492.571 5.270 30 1 JKEF COc1ccc(Cl)cc1C#Cc1nc(I)c(Cl)c(Cl)c1OC 587918036 YNGUNJWEZPUIMW-UHFFFAOYSA-N 468.505 5.063 30 1 JKEF CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)[C@]12NCCc1nc3ccccn3c12 962991171 UHZINLCWMRKLMT-NDEPHWFRSA-N 465.638 5.610 30 1 JKEF Cc1cccc([C@]2([C@H]3CCC[C@H]3C(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963195715 VOCRIABWWJQWHH-XMABBMNZSA-N 450.582 5.863 30 1 JKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]12C(N(C(=O)CC)C(C)C)=C(NC(C)C)C(=O)c1ccccc12 963226039 GIOKTVKKNCYJRX-WKRVVKTRSA-N 487.688 5.640 30 1 JKEF O=C(C[C@H](Cc1ccc(Br)cc1)C(=O)O)[C@@H](S)Cc1ccc(-c2ccccc2)cc1 1772586483 ZYMHBOHXPYYQFF-URXFXBBRSA-N 483.427 5.860 30 1 JKEF CC(C)c1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1 1772644219 CTKAREQKSAVKGM-UHFFFAOYSA-N 455.584 5.343 30 1 JKEF COc1ccc([C@@H](C(=O)NC2CCCCC2)N(CC(C)C)C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1 1857544354 TYNGXQXBDWFQJC-GDJKVERNSA-N 490.644 5.417 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@H](CNC(=N)NC)C[C@@]34CC[C@@H](CCO)C4)s2)s1 2356352931 DZNNEKSXCIOOSH-HSONYIQWSA-N 497.730 5.360 30 1 JKEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C 2356455720 GDMYRVKWBYREMU-VZFXXAJTSA-N 452.591 5.210 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@@H]([C@]4(C)CO4)C(=O)C[C@@]3(C)CC[C@@]21C 2356490852 XYMTUOZCBZSMBK-NNXITYKDSA-N 454.695 6.625 30 1 JKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356518891 GIHLUTANCCGVLN-AFQOYCIWSA-N 454.739 8.516 30 1 JKEF C=C(CO)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356538672 MYNVTABAVQTEMV-GRFJDIJOSA-N 456.711 6.178 30 1 JKEF C=C(CO)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CC=CC(C)(C)O)[C@]3(C)CC[C@]23C[C@@]13CCC(=O)O 2356641056 CDQAURSWWWEFQJ-IJYALTJJSA-N 472.710 6.372 30 1 JKEF COc1cc2c(cc1O)CC#C[C@]1(CC[C@H](C3CCC(C4CCC(=O)CC4)CC3)C[C@@H]1O)C(=O)CC2 2356670370 MMXHHXYZTHDDST-XBWJSWOBSA-N 492.656 5.175 30 1 JKEF C=C(C)[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)[C@@H](O)[C@H](O)C[C@@]54C)[C@@]3(C)CC[C@]2(C(=O)O)C1 2356727866 UCJOSVVGTKUARD-SDFHNYIMSA-N 472.710 6.060 30 1 JKEF C=C1C[C@]2(CC[C@H]([C@@H]3CC[C@@H]4CCCC[C@]4(O)C3)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@]3(C)C[C@@H]1[C@H]23 2356776813 ZKMKHIMCGLJMBL-NXUPPDEUSA-N 452.723 7.444 30 1 JKEF COC(=O)c1cc(C(=CCCCC=O)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC 1861930 AMHXOMTWYGECAQ-UHFFFAOYSA-N 495.355 5.385 30 1 JKEF CC(C)[S@@+](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 13447459 ICDUMBCGVVBYMF-FEOFVRHISA-N 461.820 7.779 30 1 JKEF C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)c1 15207495 BGHDGRAJSUCRAP-XYORVBSASA-N 488.712 8.031 30 1 JKEF biogenic COc1cc(C)c2c(c1)C=C[C@](C)(CC(=O)/C=C(\C)CCC[C@@H](C)[C@@H](O)C(=O)C=C(C)C)O2 40836085 RZQBKMMXGXKNQY-LMJUEUQISA-N 454.607 5.776 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1ccc(OC)cc1 43491224 QYGPQHCEKBUPMO-KHPPLWFESA-N 471.770 8.952 30 1 JKEF CCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCCCC)OC(=O)[C@H](CC(C)C)NC=O 49878390 UAAQNVPRPAOIGO-FWEHEUNISA-N 495.745 6.882 30 1 JKEF CCCCCCCCc1ccc(OC[C@@H](Cn2ccc3cc(C(=O)O)ccc32)NC(=O)OC)cc1 66080420 RRYHVHDETWRMLP-XMMPIXPASA-N 480.605 6.046 30 1 JKEF O=C(/C=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc(-n2ccnc2)cc1 72178553 XIHAIKAWZSONIE-QDEBKDIKSA-N 479.414 6.488 30 1 JKEF CCCCCCC[C@H](C/C=C/CCC(=O)NC/C(=C/Cl)C1=CCC[C@@H](OC(C)=O)C1=O)OC 85593797 GNKNIPRNBZCJGO-IUUWZKEISA-N 482.061 5.548 30 1 JKEF O=C(c1ccccc1C(F)(F)F)N(O)CC[C@H](c1ccc(Cl)c(Cl)c1)P(=O)(O)O 96273650 MEDBZDOCGVNSLM-OAHLLOKOSA-N 472.183 5.153 30 1 JKEF CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@]4(C)C[C@@H](OC4=O)[C@@]3(C)CC[C@@]21C 100777670 SSHDNSCEQSPWIM-ZXWCHALSSA-N 468.678 5.863 30 1 JKEF endogenous,in-man CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2c(OC)ccc(OC)c12 103163587 DEHSYPCLTKWFEN-ZDLGFXPLSA-N 478.328 5.201 30 1 JKEF CCCCCCCCCCCCCCCCNc1nc(C)nc(C(Cl)(Cl)Cl)n1 103187179 GBDXSBZKNSBFDE-UHFFFAOYSA-N 451.914 7.900 30 1 JKEF C=C1CC[C@@](C)([C@H](C)CC(=O)/C=C(/C)C(=O)OC)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C 145726227 MHLPPAQKYBFXHL-YIXILMMPSA-N 480.689 6.940 30 1 JKEF CCCCCCCCCN(CCCCCCCCC)C[C@H](O)c1c2ccccc2cc2ccccc12 169336102 JBWZRDVABAIDOI-XIFFEERXSA-N 489.788 9.830 30 1 JKEF CC1=CC[C@H](C)C(C)(C)[C@@H]1/C=C/C(C)=C/CC[C@]12CO[C@]([C@H](C)C=O)(CC[C@]1(C)O)[C@H]2CCCO 196451345 UENBQPOCUNCOEH-OHLQQEJASA-N 486.737 6.422 30 1 JKEF COC(=O)/C(C)=C/[C@@H]1C(C(C)=O)=CC[C@H]1/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 200453278 XARGKEKNBXAWQG-RBSWVDQOSA-N 494.672 5.974 30 1 JKEF COC(=O)/C(C)=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255264244 SDGOALPQHTWFET-JOEZAHHPSA-N 484.721 6.667 30 1 JKEF CCCCCCCCCCCCO[C@@H]1[C@H](COCCN2CCCC2)O[C@H]2OC(C)(C)O[C@H]21 299814907 WEGNROODOZCARP-NDBXHCKUSA-N 455.680 5.281 30 1 JKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(OC)cc1OC 299819915 CATTVLRQRHAGQL-NYDPIBSWSA-N 459.671 7.312 30 1 JKEF C=C(C)C(=O)O[C@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@H]4O[C@@]432)C1 299880903 NBLRISMPFJBPGB-CPQMTHEQSA-N 452.591 5.385 30 1 JKEF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C#N)cc(Br)c2[nH]1 587141538 SGKQNLOTYJOKBH-QGZVFWFLSA-N 499.793 5.055 30 1 JKEF CCCCCCCCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357929 WVYWCQXIUIRRNS-SMCANUKXSA-N 482.680 9.130 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H]1[C@H](C#N)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 587388019 ZAQFYSZWHSKFBK-HLJLHHSRSA-N 488.672 5.991 30 1 JKEF O=C(c1ccc2c(c1)OCO2)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625719 JFZVMFYUSXDJOS-UHFFFAOYSA-N 469.259 6.184 30 1 JKEF O=C(c1ccc(Br)cc1)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625958 NVWJEMLZSRRPTB-UHFFFAOYSA-N 486.156 7.137 30 1 JKEF C=CCOc1c(Br)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587678537 NZRLHAKCMIRTJO-ODXCJYRJSA-N 499.218 5.938 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc2c1C1(CC2)CCN(C(=O)OC(C)(C)C)CC1 587911162 LPAMQVBXPYNDJX-UHFFFAOYSA-N 451.994 5.963 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O 961750132 OORGAGHDNFWKHE-NCRFVDKVSA-N 492.704 6.857 30 1 JKEF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccccc2C(F)(F)F)(C(F)(F)F)N1 963192937 PSRHPSCTKXNYOM-WBMJQRKESA-N 491.737 5.782 30 1 JKEF C=CCc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)ccc1OCC 963470914 MJDYCUGXAPCKGM-LBNVMWSVSA-N 480.564 5.536 30 1 JKEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)OCCc1ccccc1)C3 1772609011 VFIGPUOIDZJBKU-XMMPIXPASA-N 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C=C(C)C[C@H](NC(=O)Cc1ccc(C(=O)O)c(OCC)c1)c1ccccc1N1CCCCC1 27564535 ANBDSWDMWLLWAK-QHCPKHFHSA-N 450.579 5.140 30 1 JKEF CS(=O)(=O)/N=C(\O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 28641498 HQNFHCGDZPZFIC-UHFFFAOYSA-N 469.692 5.072 30 1 JKEF N#Cc1cccc(-c2nc3c(NC4CCCC4)cccn3c2-c2ccnc(NC3CCCC3)n2)c1 28703245 DNLJGGVFRLKDHN-UHFFFAOYSA-N 463.589 6.039 30 1 JKEF N/C(=N\c1ccc2sc(NC3CCN(Cc4ccc(F)cc4)CC3)nc2c1)c1cccs1 28818917 NKTATTDEPZUQAU-UHFFFAOYSA-N 465.623 5.610 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]2CCCC)C[C@@H](O)C[C@@H]1O 37865362 LVBKXEIUPSWVOH-FHGJXSCASA-N 482.705 6.442 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 38157446 BCWRLEXSMMOTFY-XTEPFMGCSA-N 496.778 7.362 30 1 JKEF COc1ccc(/C=C/C(=O)c2c(OC)c3c(c(CC=C(C)C)c2OC)OC(C)(C)C=C3)c(OC)c1 38515601 GTQTVLJKJYRRAI-SDNWHVSQSA-N 478.585 6.310 30 1 JKEF CSc1ncnc2c1NCN2CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 45338251 OYYQUTJIJZSTIH-BEOOSWCLSA-N 480.678 5.105 30 1 JKEF CCCCCCCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC 49762559 DWNSXSCAAWZNBW-WFYKWJGLSA-N 480.601 6.404 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 66251678 WLCHQSHZHFLMJH-JCYSKKLGSA-N 486.693 6.010 30 1 JKEF NCC(=O)Nc1cccc(C#Cc2ccc(C(=O)O)c(SCc3ccc(Cl)c(Cl)c3)c2)c1 73139987 RYSYYVPUJDSVPM-UHFFFAOYSA-N 485.392 5.281 30 1 JKEF N#C[C@H](c1cccc(C(F)(F)F)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73241058 JSJMMQTWBCMACN-HXUWFJFHSA-N 453.851 5.772 30 1 JKEF CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc(O)cc2)c1 85629970 WHKAWTUXXWBISK-VOTSOKGWSA-N 474.597 6.730 30 1 JKEF biogenic,in-vitro CC(C)(C)[S@](=O)N1Cc2cc(C(=O)O)nc(-c3cccc(C#CCC4CCCC4)c3)c2[C@@H]1CCO 95662177 MZVVNOJMHLYWKY-BHNGRWRESA-N 494.657 5.080 30 1 JKEF CN1[C@@H](c2ccc(Cl)cc2)[C@@H]2CCC[C@H](C2=NOCc2ccccc2)[C@@H]1c1ccc(Cl)cc1 101988765 FKMOMUHLFWKKHI-CZJMETBBSA-N 479.451 7.710 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(C)sc1SC 104010504 PLKGYCKERYMOLF-NAXHLYKASA-N 453.629 6.543 30 1 JKEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)/C=C\C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 169294298 LVLLALCJVJNGQQ-UMJSBXJZSA-N 454.695 6.427 30 1 JKEF CC(C)=C[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 255251313 ODBXXARCCQCZQP-OWNQGTRHSA-N 454.695 6.693 30 1 JKEF C#CCSc1nc(Nc2ccc(Cl)cc2)c(C#N)c(-c2ccc(Br)cc2)n1 299862482 NCMBPZQEUOOEDV-UHFFFAOYSA-N 455.768 5.900 30 1 JKEF CCCCCOc1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cc1Br 587230521 LFJAHULWSJQZIT-UHFFFAOYSA-N 490.405 6.440 30 1 JKEF C[C@@]1(c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331744 FKFDRUCVGCLQOI-OFSOJUDTSA-N 492.506 5.930 30 1 JKEF C=C1CC([C@]2(CCCCC3OCCO3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587356480 JYTWHFCZOGXVES-BDYUSTAISA-N 452.522 5.529 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2C#N)(c2cccnc2Cl)N1 587707277 VCUZHSILJGWVCS-WHEQGISXSA-N 456.746 5.334 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(C(F)(F)C(F)(F)F)N1 587709127 IMFMZIIGGSTWKO-PWCHPLFNSA-N 472.145 5.037 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)ccc1-c1ccccc1 587878884 XSNYOTNBLZAWAY-UHFFFAOYSA-N 473.197 6.133 30 1 JKEF COCOCC#Cc1ccc(OCc2cnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)cc1C 621478371 PWBJNLKSNOWOFD-AREMUKBSSA-N 475.614 5.328 30 1 JKEF Cc1ccc(C)c(CC[C@]2(c3ccc(F)cc3F)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963195885 PLLWFQOGVNXRAY-CZNDPXEESA-N 492.613 7.581 30 1 JKEF CC(C)(C)OC(=O)Nc1cccc(Cl)c1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199503 YOAGRHPSLWVDIV-RSXGOPAZSA-N 474.004 6.899 30 1 JKEF C=C(C)[C@@]12CC[C@@]3(CC[C@]4(C(=O)O)[C@H](CC[C@@H]5[C@@]6(C)[C@@H](C(=O)O)CC(C)(C)[C@@H]6CC[C@]54C)[C@H]31)C(=O)O2 1772608501 BBVOCIXRIRXXKG-YCSQQFGTSA-N 498.660 5.699 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@]56[C@H](C[C@@H]7C[C@H](O)[C@H](O)C[C@H]75)C[C@@H](CC3)[C@@]6(C)N4)=CC(C)=C2C1 2356354539 LUGLIZYOGAKFDI-PLAGDMEDSA-N 489.744 6.240 30 1 JKEF C=C1CC[C@@H]2[C@](C)(COC(=O)C=Cc3ccc(O)c(O)c3)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O 2356649498 OGSUKCAEIRKSMH-KUITZEDNSA-N 484.633 6.324 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)C(=O)O 2356673002 FCQSIIVNJCMJLB-GWOXPINASA-N 470.738 7.480 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2C4=C(C(C)C)C(=O)C[C@]4(C)CC[C@@]23C)C1(C)C 2356817382 DKJREZNUUUHUKT-DBQZWENSSA-N 482.749 7.919 30 1 JKEF C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3F)c2)C[C@H]1C 22444810 RGQQHCJAPCVVAR-UETOGOEVSA-N 487.619 5.478 30 1 JKEF CSCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1 27519997 WYIVDISFMAPQLM-UHFFFAOYSA-N 467.598 5.132 30 1 JKEF Brc1ccc2[nH]cc([C@H]3Nc4ccc(C#CCN5CCCCC5)cc4[C@H]4OCC[C@@H]34)c2c1 28760427 CEKZXBKPLLILBN-RZDWPUGNSA-N 490.445 6.012 30 1 JKEF Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccc3ccccc3c2)[C@@H](c2ccccc2)C1 29129107 RPWQHZJXBNJQBH-GDLZYMKVSA-N 487.607 5.525 30 1 JKEF CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2cccc3c2C(=O)C=C(N2CC2)C3=O)c(C(C)C)c1 29390986 ZLHJVEPKRPGJSL-UHFFFAOYSA-N 481.614 5.403 30 1 JKEF CCOC(=O)c1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)c(OC)cc2OC)cc1 35273354 AUGUFPPCGWPOHL-BUHFOSPRSA-N 472.562 6.658 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C\C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38377673 LVLLALCJVJNGQQ-YBLLMGGXSA-N 454.695 6.427 30 1 JKEF investigational CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](O[P@@](=O)(O)OCC[N+](C)(C)C)O1 43226698 NYCRPQCMEBWRGC-RPBOFIJWSA-O 494.674 6.787 30 1 JKEF CCCCCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C 43242218 CLCKLQMCANBGBS-AREMUKBSSA-N 470.759 7.065 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C 49807745 WQZWBBCYQSVWDJ-XMGLRAKGSA-O 460.660 7.371 30 1 JKEF C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(Cl)[S@](=O)Cc1ccccc1 58649521 CGMUPAJSFKMBRI-BIVLCGEGSA-N 457.035 5.357 30 1 JKEF CCCCCCCCCC(=O)N(CCN(C)C)[C@@H]1CCCC[C@]12Cc1ccccc1C(=O)N2 72183373 GCJXHGXUNGNNBG-NAKRPHOHSA-N 455.687 5.185 30 1 JKEF CCN(Cc1ccccc1)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(C#N)cc1 82159072 PLUUZTZRKCTAFW-UHFFFAOYSA-N 496.014 5.986 30 1 JKEF N#Cc1ccc(-c2nc(NCC3CCCCC3)ncc2C(=O)NCCc2cccc(F)c2)cc1 82160158 QPLHAIPGHBDDRD-UHFFFAOYSA-N 457.553 5.119 30 1 JKEF CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(O)cc1-2 84603606 AYSARAFVKMWSEQ-UHFFFAOYSA-O 450.599 5.985 30 1 JKEF COCc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 96176728 IKKWDAKAUSBZJF-SANMLTNESA-N 475.610 6.385 30 1 JKEF CCOc1ccc(Nc2c(C)c(N[C@H]3CC[C@H](NCc4ccccc4)CC3)c(C#N)c3ccnn23)cc1 100095227 JGJYMHQRZFBZRE-PSWAGMNNSA-N 494.643 6.170 30 1 JKEF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O 100829684 MFGKQCGZFKURGT-QEMWYQGHSA-N 486.693 5.383 30 1 JKEF endogenous,in-man C=C1CC[C@@H]2[C@](C)(COC(=O)/C=C/c3cccc(Cl)c3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O 169346700 HYEQGRWAVXGDSV-ZDIBGDHSSA-N 497.031 5.686 30 1 JKEF C=C(CC[C@@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)C 255210523 FUWVKTREBBMRJN-BIVZEGBSSA-N 484.809 8.598 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@H](C)[C@@H]5CC[C@]43C)[C@@H]12 255214741 HERXBCLHJIOULK-LLUXHYQXSA-N 458.683 5.670 30 1 JKEF C=C(C(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC)C(C)(C)[C@@H]1CC3 255236151 MQBZOGMKBJQUNR-MWNUDOARSA-N 470.782 8.350 30 1 JKEF CC(C)=CC(=O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C)CC(=O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255269407 SXEFEMOQHIIHGR-LHHYPVNASA-N 470.694 5.664 30 1 JKEF C=CCc1cccc2nc(C3=C(C)NC(C)=C(C(=O)OC)[C@@H]3c3cccc(Cl)c3Cl)[nH]c12 587054132 CGKFACIDSVILBO-OAQYLSRUSA-N 468.384 6.163 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ncc(Br)cc3F)[nH]c2cc1Br 587155500 MMOGLGUNGLFOAO-UHFFFAOYSA-N 499.222 7.028 30 1 JKEF N#CCc1ccc([C@]2(c3ccccc3F)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587339767 ZMXMZVCBMUEMEG-VPUSJEBWSA-N 473.500 6.101 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350505 DYNLNMRQFDTTPS-AYONQLEYSA-N 494.691 9.130 30 1 JKEF CCCCCCCCCCc1c(CC(=O)OC)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587364140 XNXIFWZHQUVPDD-UHFFFAOYSA-N 487.640 8.055 30 1 JKEF CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508282 AITJIUHKELMJMY-FIBWVYCGSA-N 481.677 6.428 30 1 JKEF CCOC(=O)c1c(-c2ccc(Cl)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626885 YCWGZOIKOUOSIB-UHFFFAOYSA-N 453.741 6.842 30 1 JKEF CCCCCCCCCCCC[C@@H]1CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587818129 BZXBFBFPVGCRRB-ZJCBTPCYSA-N 452.496 8.039 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)/C(=C\c1ccccc1)C(=O)c1cc(C(=O)O)ccc12 587825218 GMLHZUCLUJFCTR-ATFWVVFKSA-N 492.344 5.344 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C\c3ccc(Cl)cc3)cc(C(=O)O)c2c1 587908831 JECQCMIDVBDXML-WZUFQYTHSA-N 474.343 6.819 30 1 JKEF COC1=C(C(C)(C)C)C(=O)C(=O)[C@H](C(C)(C)C)[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963195696 VDXJMXHFRJBWTH-HJASLDBZSA-N 484.640 5.766 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(C#N)cc1-c1cn[nH]c1 1772603747 ODWBYMFRFSLTPX-XMMPIXPASA-N 491.473 5.587 30 1 JKEF C=C1CC[C@@H]2[C@H](CC2(C)C)[C@@]2(CC[C@H]1O)C[C@H](c1ccccc1)c1c(O)c(C=O)c(O)c(C=O)c1O2 1857568182 QFGXHIXGZSRIGW-LSRGYDJBSA-N 490.596 5.529 30 1 JKEF CCCCCCCC[C@@H](SCCCCCC)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857578063 IWPPBHOCBYLDEL-DYHVFCMMSA-N 490.710 7.735 30 1 JKEF CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCC(=O)NO)cc1 1857650696 BTFOIATUJNDIIR-OHYPFYFLSA-N 474.601 5.140 30 1 JKEF CCCC(C1=C(O)C2=CO[C@H](C)[C@H](C)C2=C(C)C1=O)C1=C(O)C2=CO[C@H](C)[C@H](C)C2=C(C)C1=O 2356437185 JLNPBBOQKGKHSD-WRFANHODSA-N 466.574 5.703 30 1 JKEF CC(=O)OCC1=C[C@@H]2[C@H](c3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@H]2[C@@H](CC1)C2(C)C 2356457369 NMCLJUUJDGSLKY-ITIFJRGVSA-N 478.629 5.799 30 1 JKEF CCCCCCC[C@H](CC=CCCC(=O)N(C)CC(Cl)=C[C@]12O[C@H]1C=C[C@@H](C)C2=O)OC 2356625545 PQXQJHLSLBUXTJ-XQJVOIGCSA-N 466.062 5.582 30 1 JKEF C=C1[C@H]2C[C@H](OC(=O)CC)C(C)=CC[C@H](OC(=O)CC)[C@H](C)[C@@H]3CC[C@](C)([C@@H](OC(=O)CC)C2)[C@@H]13 2356668821 CIKJBCAAXLLZAP-GRTIPWEOSA-N 488.665 5.937 30 1 JKEF C#C[C@H](O)C=CCCCCCCC#CCC=CCCCCCCCCCCCCC#CC(=O)O 2356792651 KATZBANHRGGZCA-PMERELPUSA-N 466.706 7.596 30 1 JKEF C[C@H](CCc1ccccc1)/N=C(\O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4793601 HWFSEVBDNWEJMP-JTOILGAVSA-N 465.597 6.067 30 1 JKEF CC(C)(O)c1ccccc1CC[C@H](S)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 14951960 WZQJFYIKVBTOGT-HBZAZXRSSA-N 474.069 7.890 30 1 JKEF in-vitro COc1ccc(CSc2nc([C@@H](C#N)c3cccc4ccccc34)c(C(C)C)c(=O)[nH]2)cc1 40762155 SVBPGOSEDFMOJB-QHCPKHFHSA-N 455.583 6.003 30 1 JKEF COc1ccc(CSc2nc([C@H](C#N)c3cccc4ccccc34)c(C(C)C)c(=O)[nH]2)cc1 40762158 SVBPGOSEDFMOJB-HSZRJFAPSA-N 455.583 6.003 30 1 JKEF CCCCCCCCCCCCCCCCS(=O)(=O)NCCCCCCCCCCCCN 44220631 DRICMODFOSKZCN-UHFFFAOYSA-N 488.867 8.247 30 1 JKEF CCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1 73224486 HJXVBWLYHWCJKZ-UHFFFAOYSA-N 485.755 6.002 30 1 JKEF COC(=O)[C@@]1(C)C[C@@H]2[C@](C)(CC1=O)CC(C)=C1C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@]12C 84153944 UORCITODAXCKFN-ZRZQIRJPSA-N 476.613 5.885 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)Cc1ccccc1 96915607 BANKRNWBGKQIKO-UHFFFAOYSA-O 484.682 7.878 30 1 JKEF CCCCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)O 169633612 SPWZKHQASBLBQR-LJSVLAKTSA-N 450.597 6.639 30 1 JKEF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccc(C#N)cc2)cc1 199713599 PZWYCDUMZFEBBK-SANMLTNESA-N 478.552 5.516 30 1 JKEF C=C1[C@@H]2CC3=C(CC[C@@H]4C(C)(C)C(=O)CC[C@]34C)[C@]2(C)CC[C@@H]1[C@H](C)CC/C=C(/C)C(=O)O 238772152 KXZSCUWAMZKCDF-XQCXZWNKSA-N 452.679 7.528 30 1 JKEF C=C(C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C 255204941 CZGYKNXFDCANHD-WQKMDWEGSA-N 476.742 5.471 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 299822202 HQQDOHUYJSWWLS-OVWXUPSPSA-N 498.748 6.749 30 1 JKEF C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(OC)cc1O[C@H]1CCCCO1 299838171 LTWMZVCEBDBGEN-HKPSVDRMSA-N 465.571 5.566 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 586975696 HZAMFJYKHBDYMV-UHFFFAOYSA-N 495.595 6.794 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2c(Cl)ccnc2[nH]1 586977052 UBOORVYDRVFJBX-UHFFFAOYSA-N 461.150 6.140 30 1 JKEF CCCCOc1ccc(C=Nc2ccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc2)cc1 586988759 PXOHNPJCBNBMRG-UHFFFAOYSA-N 498.582 7.748 30 1 JKEF CCCCCCCCOc1ccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c(O)c1 587400986 PJMIAYAPNPWLJU-SSEXGKCCSA-N 473.613 6.931 30 1 JKEF C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]32CC(=O)c3ccc(O)c(CCC)c3O2)[C@@]2(C)C=CC(=O)C=C12 587483352 QESFZONKCGKXOV-QVVKPTEQSA-N 472.625 6.523 30 1 JKEF CCn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)c(C)n1 587626506 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CCCCC=CCCCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C(C)=C(O)C1=O 2356479209 HNJCUOLSHLAMQI-UHFFFAOYSA-N 460.655 7.605 30 1 JKEF CC1=C2CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@H]2c2ccccc2C1=O 2356560935 KFBZFQORAYIMGH-SIFYSPSJSA-N 452.723 9.249 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356585446 QHFOPNQHZAJVLX-GADDZOCOSA-N 456.755 8.452 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@H]12 2356633299 TXJTZIIDMZBTEB-JSBMHNOVSA-N 488.709 5.033 30 1 JKEF Cn1c(O)c(C(=O)C=CC[C@@H](Nc2cccc3cccc(N)c23)c2ccccc2)c(=O)c2ccccc21 2356823406 GMIBYWBFWZKIPX-XMMPIXPASA-N 489.575 5.962 30 1 JKEF CCCCCCCCCC=CCC[C@@H](O)CCCCCC=C1CC(=O)OC[C@]1(O)C(C)C 2356830413 JHWOUPLKCYWUJC-IAPPQJPRSA-N 450.704 7.035 30 1 JKEF CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2cc(C(F)(F)F)ccc2S1(=O)=O 38143048 VIDDYFSFWDYDCF-IBGZPJMESA-N 463.562 6.146 30 3 JKEF Cc1cc(SC2=C(O)O[C@@](CCc3cnc[nH]3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 26398779 FSUKZRKFYMKCBB-RUZDIDTESA-N 458.624 5.344 30 1 JKEF CCO/C(O)=C1\C(CC)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1 26578143 KONCCLWVUNXYQJ-AQDNNVBGSA-N 491.587 6.480 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCCC)[C@@H]1O 27097774 ADZONBROLVQJSC-WVVKLAJVSA-N 472.754 7.121 30 1 JKEF COc1cc(/C=N\OC[C@H]2C[C@@H]2[C@H]2C[C@]2(C)CC[C@@H](O)c2cccs2)cc(OC)c1OC 29556759 ZUICCJDZYYJEBE-RENHUUKQSA-N 459.608 5.301 30 1 JKEF CCCCCCCCCCC1(C(=O)Nc2c3c(cc([N+](=O)[O-])c2OC)C(=O)CCO3)CCCC1 36349932 FDCCGJMMZOSSDI-UHFFFAOYSA-N 474.598 6.598 30 1 JKEF Cc1ccc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(O)c1 38381447 GUQVUGWVXVVBRS-UHFFFAOYSA-N 467.613 5.629 30 1 JKEF CCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 49767802 CBBXRDFUBZVINQ-UHFFFAOYSA-N 499.866 8.128 30 1 JKEF C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C=O)CC[C@]12C 59205216 WNMQUAQQKAOULJ-DMWOMKCJSA-N 484.677 5.275 30 1 JKEF C=CCN(c1nc(NCc2cccc3ccccc23)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82067228 QYHZSTIOMDQTOJ-UHFFFAOYSA-N 495.627 6.763 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC 86000374 DNAGKLQHEJMYRQ-UHFFFAOYSA-N 450.792 10.307 30 1 JKEF endogenous,in-man N#Cc1c(Cl)nc(NCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1 96913134 CBUMRMKTVSNLKA-UHFFFAOYSA-N 455.993 5.860 30 1 JKEF CCCCCCCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1 96913490 FXDSESOJOSXGBO-UHFFFAOYSA-N 450.623 6.780 30 1 JKEF Cc1n([C@H](C)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc(Br)cc1 96915329 YTUXWIBQAXEPRB-QGZVFWFLSA-N 474.378 6.238 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC 103636993 XOFAEVDBIYJIPZ-PPKWZFRFSA-N 481.976 6.122 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 103902270 KREZMTPHKLPKPH-JSXOWFROSA-N 461.558 6.036 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@]34C[C@@](C)(CC[C@]3(C)CC[C@@]21C)C(=O)O4 104368514 NCFVZZZXSIOSQB-FYVNGBJGSA-N 468.678 6.007 30 1 JKEF in-man O=[N+]([O-])c1cnc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc2c1 586978774 HBXQBDUTJQLBNX-UHFFFAOYSA-N 471.702 5.395 30 1 JKEF N#Cc1cc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2cc1C(F)(F)F 587070640 XMBKRXWLRBSXIC-AQTBWJFISA-N 451.879 7.280 30 1 JKEF C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)c3nc4cccc5c4c(c3C[C@@H]12)-c1ccccc1C5=O 587208026 PVRHMUSMGNSGSI-OHKDRAOWSA-N 485.583 5.947 30 1 JKEF CCCCCCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587593863 FODAVWFKVISGGJ-UHSQPCAPSA-N 476.569 6.843 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587964748 HCLSNNOZWVFQBF-CWALWUPHSA-N 499.721 5.750 30 1 JKEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@@H](C1)C(C)=C[C@@H](OC(=O)C(=C)[C@@H]1CC[C@H](C)[C@@H]3CC(=O)C(C)=C3C1)[C@@H]2O 653726161 NVOMNCYXYIHZAG-APRNPKFSSA-N 496.644 5.180 30 1 JKEF COc1ccc([C@]2(c3ccc(CC#N)s3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962646536 ZSTRUTJFUDVQRK-MXBOTTGLSA-N 491.660 5.862 30 1 JKEF COc1ccc([C@]2(c3ccc(CC#N)s3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963195330 ONVIXIGPTJJGGE-PQHLKRTFSA-N 475.617 6.238 30 1 JKEF N#Cc1ccc(-c2cc(F)ccc2OCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1 1857543781 ZWWIOUCXQSMVJC-UHFFFAOYSA-N 457.524 6.243 30 1 JKEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(Cc4ccccc4)CC3)c2O)c1 1857634876 CSGSSHDZURSXFH-UHFFFAOYSA-N 454.614 5.540 30 1 JKEF COc1ccc(C(C#CCN2CCC[C@@H](C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1 1857638625 ZAYDBBPQIIXBHO-RUZDIDTESA-N 483.608 5.033 30 1 JKEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CCC(C)=C[C@@H]3[C@@H](CC[C@]2(C)O1)C3(C)C 2356285546 VJQQQMJLGGRJCG-OIGPLOPUSA-N 462.718 7.983 30 1 JKEF CCCCCCCC[C@@H](CC[C@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N)Cc1ccccc1 2356368009 KFRAMXFIEISFMN-ZCYQVOJMSA-N 481.685 5.679 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)C[C@H](O)CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356379337 QGSSNARFSMGJMI-VXJTYGBMSA-N 456.711 7.090 30 1 JKEF CC[C@H](C)C(=O)[C@@]12C(=O)C=C(O)[C@@H](C[C@@H](CC=C(C)C)[C@@]1(C)CCC=C(C)CCC=C(C)C)C2=O 2356452416 PBOGLNZYQKLFOG-QFEQVHCBSA-N 482.705 7.653 30 1 JKEF C=C[C@](C)(CCC=C(C)CCC[C@H](C)C(=O)CC=C(C)C)Oc1ccc(O)cc1CC(=O)OC 2356490153 YMFSSKIJSZRDHG-MUAVYFROSA-N 470.650 6.890 30 1 JKEF CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356550336 DTBCKPFDMWBZCR-CNQSNNQDSA-N 468.722 7.551 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C(=O)O)[C@@H](CC[C@H]4[C@@]5(C)C=CC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356597300 CMDOQXSBVNWCEM-MXXXAWLOSA-N 454.651 6.569 30 1 JKEF C=C1[C@H]2CCC3=C(CC[C@]4(C)[C@@H]([C@@H](CCCC(C)C)C(=O)OC)CC[C@@]34C)[C@H]2CC[C@H]1C(=O)OC 2356724034 ZZFIVKDMZFKUCP-UPVCYFFSSA-N 484.721 7.280 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)[C@H](O)C[C@]3(C)[C@@H]2C1 2356840488 MRLNWXSZJIGUHQ-ZDWKDTRSSA-N 480.645 5.757 30 1 JKEF O=C(CCCN1CCC2(CC1)/C(=N/C1CCCCC1)NC(=O)N2c1ccccc1)c1ccc(F)cc1 5941809 WNJFOIASXLHNBB-UHFFFAOYSA-N 490.623 5.584 30 1 JKEF C[N+]1(Cc2cc3c(cc2NC(=O)Nc2cccc(C#N)c2)OCO3)CCC(Cc2ccccc2)CC1 13475869 UKKHIZUQDQCEFL-UHFFFAOYSA-O 483.592 5.530 30 1 JKEF Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)cc(Cl)c1O 13555534 PJPHMKHGQPLJID-KRWDZBQOSA-N 480.178 7.222 30 1 JKEF COc1ccc(CCN[C@@H]2CCC[C@H]([C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC 27519630 DUNPNGZZOYBONZ-IQANXLHVSA-N 480.649 5.529 30 1 JKEF N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1 28392621 KYYRZMBSANSAJQ-UHFFFAOYSA-N 454.533 6.212 30 1 JKEF N#Cc1c(-c2cc(-c3ccccc3)ccc2Cl)cc(-c2cc(Br)ccc2O)[nH]c1=O 28821569 MLWSADJBOPYABB-UHFFFAOYSA-N 477.745 6.369 30 1 JKEF COc1ccc(N2CCN(C(=S)SCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1 40763051 KOLGTEOCBQHRPC-UHFFFAOYSA-N 487.694 5.735 30 1 JKEF Cc1ccccc1N1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 40763441 BGBJBIHXFFEQHB-UHFFFAOYSA-N 471.695 6.035 30 1 JKEF CC(C)Nc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3ccccc3c2Br)n1 40845130 PHYRAMBVMNEAEF-UHFFFAOYSA-N 475.350 6.015 30 1 JKEF Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCC(N(C)C)CC3)c2)ccc2[nH]ccc12 45245862 SNIZLDGVUOKDEA-UHFFFAOYSA-N 454.578 5.273 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(O)=S)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 49033723 ZHOPRYNLUWJLSR-FZFNOLFKSA-N 472.779 7.890 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)NCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 49694405 QPRRKHUHBAQZCI-BWXYOZBYSA-N 499.780 6.113 30 1 JKEF N#Cc1c(N)nc(NCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1 84740998 RPCOLXBXNDZKDX-UHFFFAOYSA-N 450.590 5.178 30 1 JKEF CCCCCC/C=C\CCC[C@@H]1CC[C@H](Cc2ccccc2)[C@H]([C@H](C(=O)O)[C@H](C)O)[C@H]1CCN 85505733 PEMVUDLEHYEGAT-JVVBXMFDSA-N 471.726 6.615 30 1 JKEF biogenic,in-vitro COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@@](C)(CCC=C(C)C)O3)cc(OC)c1OC 95592638 QCZWIQGMACHXIP-NURAEYDSSA-N 464.558 6.225 30 1 JKEF CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc2c(-c3ccc(C#N)cc3)ncn2c1 96284241 MEIHUCGFGMXGHM-XMMPIXPASA-N 477.593 6.126 30 1 JKEF Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CCN(Cc3ccncc3)CC2)c1 103230442 IKDDYIMQLPICMU-UHFFFAOYSA-N 457.534 5.347 30 1 JKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 104072034 WUWGIMSGQYLKSS-HXTJDARSSA-N 464.356 5.315 30 1 JKEF C=C1C=Cc2cc(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)ccc2OC1 140786001 SSTWUWVSKQOBQR-NQLNTKRDSA-N 450.663 8.505 30 1 JKEF COC1CCC2(CC1)Cc1ccc(-c3cc(Br)cc(C#N)c3)cc1[C@]21N=C(C)C(N)=N1 169708750 BCPJXJSUDZCZSL-ZZVXHFGESA-N 477.406 5.104 30 1 JKEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@]4(OC)C[C@H](C)OC(=O)[C@@H]4[C@H]3C2=CO1 238734418 WRMZZWDEIVOQIO-FPMYDIFSSA-N 474.981 5.108 30 1 JKEF CCCCCCCCCCCCCCC/C=C\[C@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O 238760225 AEHNYMQMGXWKFF-XRFXXKMRSA-N 453.664 6.023 30 1 JKEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccccc2F)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299836340 YWOCSKQAXLHHRV-MSAJQZRRSA-N 468.481 5.024 30 1 JKEF CC(C)c1ccc(COc2cccc3c2CCc2c-3nc(O)c(C#N)c2-c2ccc(C(=O)O)cc2)cc1 299856817 CFDCPGFHQPXLKO-UHFFFAOYSA-N 490.559 6.492 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(-c3cccc4cccc(-c5cccc6cccc(C(=O)O)c56)c34)nc2c1 586884122 PTNLHFJIENLLHO-UHFFFAOYSA-N 473.919 7.427 30 1 JKEF FC(F)(F)c1cc(Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc(C(F)(F)F)c1 587110194 OYIDNEODQSHOEF-UHFFFAOYSA-N 491.151 6.973 30 1 JKEF C=CCOc1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542422 XTYPMWGHPFNEDE-NFBKMPQASA-N 453.288 5.422 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1C(F)(F)F 587892513 JTIPHUMUCOLFMH-UHFFFAOYSA-N 454.197 5.741 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Br)c(C)nc2[nH]1 587962836 JGLIKYZENXXGIF-YNSWCGQZSA-N 486.498 6.965 30 1 JKEF COC(=O)c1cccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c12 587965236 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C=C(C)[C@@H]1CC[C@]2(C(=O)NC)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40577057 NXYJJYGWQOTISB-NXBPGGDHSA-N 490.732 6.629 30 1 JKEF Cc1cc(S(=O)(=O)Nc2ccc(/N=C/c3cccs3)cc2)c2c(C)ccc(C(C)C)cc1-2 72124627 APUNKBCPHFJSFK-JVWAILMASA-N 462.640 7.145 30 1 JKEF O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4O)cc3)C2=O)cc1 72176399 YCQIIDNQJPKWNI-WFWALWOCSA-N 485.517 5.223 30 1 JKEF CCCCCC/C=C\CCCC[C@H](CCN)[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1 85505873 SCUYYONDJSAGFZ-CRHNBXNUSA-N 455.727 8.031 30 1 JKEF biogenic,in-vitro CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OC(F)F 96176653 DAJGQNGQHKDCTG-NRFANRHFSA-N 469.509 6.142 30 1 JKEF COC(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F 103248832 IWERIMGPXSLPHN-UHFFFAOYSA-N 495.363 5.411 30 1 JKEF C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@H](c2ccccc2Cl)N[C@@H]1c1ccccc1Cl 169301838 VLKAMAAUJXOFSM-DOMHNJOFSA-N 481.452 7.483 30 1 JKEF 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CC(=O)C[C@H]1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(C#CC2(O)CCCCC2)cc1 95568760 LAZJEYWWWCYBNP-LJAQVGFWSA-N 485.624 6.972 30 3 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 8951996 QGJZLNKBHJESQX-KFAPCCSXSA-N 456.711 7.090 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)CC3=CC(=O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12 33833172 VNOKAWVKCFUZGK-BKWGOGGDSA-N 456.711 6.319 30 1 JKEF biogenic,in-vitro COC(=O)[C@]1(O)C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1=O 40866403 ICVWSINXYBAOLU-NETAZLAWSA-N 456.667 5.743 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 42764685 TXAAAEAASGNTCB-UHFFFAOYSA-N 492.697 7.896 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H]([C@H](C)c2ccccc2)N1 42890023 XXFCDSBFWQIIMF-MAARLIENSA-N 460.772 7.419 30 1 JKEF Cc1ccc(S(=O)(=O)/C(=C/c2ccc(F)cc2F)C(=O)c2ccc(Br)cc2)cc1 64527916 ARNWRCNLEZOIEO-CIAFOILYSA-N 477.326 5.733 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(OC)cc1 82231077 SRJTZKVYTUDVTA-UMSMBZLMSA-N 467.562 5.024 30 1 JKEF O=C1c2cnn(Cc3ccccc3)c2N[C@H](c2ccccc2Cl)N1/N=C/c1ccccc1Cl 96913383 ALIOZFUQHFTZSM-VELKRQBGSA-N 476.367 5.839 30 1 JKEF Cc1cccc(/N=C/c2c(-c3ccc(Cl)cc3)nc3sc(-c4ccc5c(c4)OCO5)nn23)c1 96929944 BRYSDLRKPSJFIH-UVHMKAGCSA-N 472.957 6.566 30 1 JKEF CC(C)N(CCN(C(=O)Nc1ccc(F)c(F)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1)C(C)C 101948443 AKSIVAKZLBJZFF-OBZNHSRCSA-N 494.630 6.300 30 1 JKEF O=C1Nc2ccc(F)cc2/C1=N\c1cccc(Cc2cccc(/N=C3/C(=O)Nc4ccc(F)cc43)c2)c1 103180189 LGRARTDGAIZGLA-UHFFFAOYSA-N 492.485 5.701 30 1 JKEF O=C(/C=C/c1ccc(/C=N/c2ccccc2O)cc1)c1cccc2c1C(=O)c1ccccc1C2=O 103237463 GQURCUKBYHIDAS-FTVQUQMRSA-N 457.485 5.814 30 1 JKEF CCN(CC)[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1 115457389 MLKMJMPHKRKDEA-OYRHEFFESA-N 497.087 5.594 30 1 JKEF CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cnc(Sc2nc3ccccc3[nH]2)s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endogenous,in-man C=CCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21 299813327 QCMIHSGQCVIPKY-UHFFFAOYSA-N 466.544 5.319 30 1 JKEF aggregator CC(C)Oc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1Br 586909909 FYMVJKCHAYTILM-QHCPKHFHSA-N 463.416 5.762 30 1 JKEF CCCCCCCC(=O)NCCCc1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587228824 ZBFPTYUQZSBBDG-UHFFFAOYSA-N 468.573 5.642 30 1 JKEF N#CC[C@@]1(c2c[nH]c3ccc(Br)cc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321275 CUBSXNDHQJERME-ZCYQVOJMSA-N 491.316 5.943 30 1 JKEF CCCCCCCCCCCCC[C@H]1C(=O)C(OC)=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587440950 DJRPAJYKKHVOHQ-BURCIIJTSA-N 496.644 6.181 30 1 JKEF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587478596 GNGSFMWJBAIZDY-NOWPWLDESA-N 488.668 6.993 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cc(C(F)(F)F)c(C#N)cc23)N1 587715746 SBCUSZNAOUYUDV-ZRNGKTOUSA-N 452.249 5.584 30 1 JKEF C#CCOc1c(CC=C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587799616 SULFKMQFEYLFTO-NPMXOYFQSA-N 458.371 5.351 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1 587883880 CCQNXGDGKLHRBJ-UHFFFAOYSA-N 456.756 5.588 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43 587888100 COCYPOLABOPAJP-UHFFFAOYSA-N 492.405 7.754 30 1 JKEF CC(C)(C)n1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c(F)c21 587895049 BBHWPGQVBFBNSQ-UHFFFAOYSA-N 450.316 5.087 30 1 JKEF COc1ccc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1OCCCC#N 961773134 DMNOXTDGCVYWGY-AREMUKBSSA-N 477.605 5.618 30 1 JKEF COc1cc2c(cc1OC)[C@]1(CCCC(=O)/C1=C/Nc1ccc(Cl)cc1Cl)N(C)[C@@H](C)C2 962628345 PAFWCGBTGUUTNQ-PHTZBYRPSA-N 475.416 5.831 30 1 JKEF CC(=O)c1ccc(N/C=C2\C(=O)c3ccccc3[C@]23c2cccc(F)c2CCN3[C@H]2CCSC2)cc1 962705063 JHQAXMCVTOUQRJ-RMMZRHOTSA-N 498.623 5.828 30 1 JKEF C/C(Nc1cc(Cl)cc(Cl)c1)=C1\C(=O)c2ccccc2[C@@]12NCCc1c2c(C(C)C)nn1C 962920057 QKBQSUHMIGPLBS-ZQMPRBCBSA-N 481.427 5.822 30 1 JKEF N#Cc1ccc(-c2ccc(-c3ccc(CNCCCCN=c4cc[nH]c5ccccc45)cc3)s2)cc1 1772640834 BVJCXAMASPKXOU-UHFFFAOYSA-N 488.660 6.906 30 1 JKEF Cc1cc(C#N)ccc1-c1ccc(Oc2nc(Nc3ccc(C#N)cc3)nc3ccsc23)cc1C 1857586992 DZMMOIFXNAEIHX-UHFFFAOYSA-N 473.561 7.254 30 1 JKEF C=C1CC[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CC[C@@H](C(C)C)C4=CC[C@]32C)[C@@H]2O[C@@H](c3ccc(O)cc3)O[C@@H]12 2356323688 DYXOLDHDTSPWOZ-LDXBBVJKSA-N 492.700 6.937 30 1 JKEF CC(C)=CC=CC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@](C)(CO)[C@@H](O)CC[C@]21C 2356397295 MDQDLERKDZJSCM-QXUMGSNFSA-N 452.679 6.493 30 1 JKEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356472003 IFLKFWFDUUCUQC-IXRBRJCMSA-N 454.695 7.298 30 1 JKEF CC1(C)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@@]3(C)[C@]45O[C@@H]4C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]5CC[C@]23C)[C@H](O)O1 2356617737 OSXXGDRBFUKYOI-XYFWWKSOSA-N 486.693 5.273 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@@]12C 2356686634 NHGYTKMVBMBCNA-FFUVDYFSSA-N 470.694 5.664 30 1 JKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356713322 FKOIYZJFULCGFU-WXBBQJDZSA-N 496.820 9.376 30 1 JKEF COc1cc(C(=O)OCC(C)(C)CC2=C(O)C(=O)c3ccccc3C2=O)c(OC)c2ccccc12 14686391 DSDQYPOXSDSSCO-UHFFFAOYSA-N 474.509 5.321 30 1 JKEF biogenic,in-vitro CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 28707426 HQKNXSLBDXDYEF-ZMTCAJFBSA-N 466.662 6.585 30 1 JKEF CCCCCCCCCCC(C)(C)COC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 36349783 RTAWIKRHFIUYRU-UHFFFAOYSA-N 461.687 8.715 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H]([C@@H]2CCCC=C2C)C=CC1=O 38152903 VJWFNVFVFXUZPO-FDRAFJQASA-N 486.737 8.206 30 1 JKEF C=CC(C)(C)c1cc2c(cc1O)O[C@H](c1cc(O)c3c(c1CC=C(C)C)C[C@@H](O)C(C)(C)O3)CC2 40380183 PXCDCCIOLQVCFE-AHKZPQOWSA-N 478.629 6.211 30 1 JKEF biogenic COC(=O)Cc1cc(O)cc(C/C=C(/C)CC/C=C(\C)CC/C=C(\C)C(=O)[C@@H](O)C=C(C)C)c1O 40950489 FNUGYZQRFXZSJL-WIJMTJRTSA-N 484.633 5.651 30 1 JKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(N(C)C)CC3)n2)ccc2[nH]ccc12 49090081 ICQQDVZUHPTFPS-BQYQJAHWSA-N 491.643 5.578 30 1 JKEF N#Cc1ccc(-c2cc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n[nH]2)cc1 72108844 SXELKXZIKMONBL-UHFFFAOYSA-N 461.308 6.498 30 1 JKEF C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)Nc5cccc6ccccc56)[C@H]4CC[C@]3(C2)[C@@H]1O 101687256 XGYMDBRMYXHDIS-TWUALPNMSA-N 474.645 5.624 30 1 JKEF C(=N\Nc1nc2nc3ccccc3nc2s1)\c1cn(-c2ccccc2)nc1-c1cccs1 103171273 QXHWDCMHHVPJGV-CFRMEGHHSA-N 453.556 5.600 30 1 JKEF CCCCCCCC(=O)O[C@@H]1C/C=C(/C)C[C@H]2O[C@@H]3[C@H]4[C@@H](C[C@@H](C)C(=O)[C@H]42)[C@@H](C)CO[C@@]13C 137064224 DYSXWOGOOCJDGH-FEOFSVMQSA-N 460.655 5.649 30 1 JKEF C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)/C=C\C=C/C(O)(CC)CC)C[C@@H](O)C[C@H]1O 195449949 LVLLALCJVJNGQQ-YPJGXEPFSA-N 454.695 6.427 30 1 JKEF 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C=CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCCCC 587795062 QFOYFMWOBPTSSK-NPMXOYFQSA-N 462.403 6.128 30 1 JKEF Cc1ccc2c(c1)NC(c1ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc1)=CO2 587883702 UAIWTRRXVBKIEO-UHFFFAOYSA-N 463.364 5.815 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)c2cccc(Cl)c2)cc1 587885077 VGADTUBTVFKAOF-UHFFFAOYSA-N 456.756 5.588 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(F)(F)F 587913778 HADOVEGMUYFPLH-UHFFFAOYSA-N 471.928 5.378 30 1 JKEF Cc1ccc([C@@]2([C@H]3CCC[C@@H](C(=O)O)C3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)c1 963190546 FXHSRFSLZFPKEB-YEFZPTPHSA-N 478.636 6.561 30 1 JKEF Cc1c(C=O)c2ccccn2c1[C@@]1(c2cccs2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963196531 XCPPBFFWDLWHNY-IZEXYCQBSA-N 487.628 6.537 30 1 JKEF COc1cc(Br)c(/C=C2\C[C@@H](C(C)C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC 1772572391 WZIJVZTWAIZHMN-LASMNEICSA-N 499.449 6.284 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@H](C)[C@H](C)CC[C@H](C)C(C)C)CC[C@H]1C(=C)CC[C@@H](C)C1(C)C 2356417779 LRYQIUDWDXTBDZ-VBFQHGIVSA-N 456.843 10.904 30 1 JKEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C(C)C(=O)C[C@@H]2C(C)(C)C(=O)CC[C@]12C 2356452808 DJHULNDUQFBXME-RWEZGCNVSA-N 454.695 6.837 30 1 JKEF C=C(C)[C@@H]1[C@H](O)C[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC=C(C)C(=O)O)CC[C@]23C)[C@@]1(C)CCC(=O)O 2356480980 YMXCDRNNIQSSBQ-FFBRWFHASA-N 472.666 6.240 30 1 JKEF CC(=O)O[C@@H]1C=C2C(=O)C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4[C@H](C)CCCC(C)(C)O)[C@@]2(C)CC1 2356526665 FTEIQSAGHHOQFO-UCWCCOASSA-N 458.683 6.253 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O)CC[C@@]34C)[C@H]12 2356619001 QKLZFJVVMKFYSN-YDAHKPBUSA-N 456.711 6.176 30 1 JKEF CC(C)=CC=CC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@](C)(C(=O)O)[C@@H](O)CC[C@]21C 2356659587 KBUMELUPIHERGI-WUDNVTLISA-N 466.662 6.585 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@]12C 2356708679 YHXXNDOLRAINOS-ADHLWFEDSA-N 470.738 7.480 30 1 JKEF C[C@H](C=O)C1=CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356713936 WVNZDSQYCALZRI-UTDQUSQNSA-N 454.695 6.384 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@@H]6C[C@H](O)[C@H](O)C[C@@H]6[C@@H]5[C@@]4(C)N3)=CC(C)=C2C1 2356735070 ULGWAPXLTKGRPW-SQZAGZHYSA-N 465.722 5.930 30 1 JKEF CC(C)(O)c1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 14951955 WZQJFYIKVBTOGT-MGUPHCMFSA-N 474.069 7.890 30 1 JKEF in-vitro C=CC(C)(C)c1cc(O)c2oc3c(CC=C(C)C)c(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O 15148351 AIKCUENREJQMNO-UHFFFAOYSA-N 482.573 5.444 30 1 JKEF endogenous,in-man Cc1cc(SC2=C(O)O[C@@](CCc3ccn[nH]3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 26394958 DZOVQKLLHGLION-RUZDIDTESA-N 458.624 5.344 30 1 JKEF COc1ccc(-c2cc(-c3cc4cc(Br)ccc4nc3Cl)c(C#N)c(N)n2)cc1 31905871 HOTRFOMABOMFGM-UHFFFAOYSA-N 465.738 5.842 30 1 JKEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(CC=C(C)C)ccc2c1/C=C1\NC(=O)[C@H](C)NC1=O 32296226 RERRWNNFPWXUTC-UZXDDYOISA-N 459.634 5.624 30 1 JKEF C=C1CC[C@@H]2[C@@](C)(COC(=O)/C=C/c3ccc(O)c(O)c3)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CC(=O)O 35850717 OGSUKCAEIRKSMH-NVVSKEKZSA-N 484.633 6.324 30 1 JKEF biogenic,in-vitro CCCCCCCCCCOC[C@H](CCC(=O)O)NC(=O)C(=O)CCCCCCCCCC 43361946 KCTJVYVWDZSAEI-DEOSSOPVSA-N 469.707 6.593 30 1 JKEF CCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)CCCCCCCCCC 49679264 SWNKLCPTBGSIDK-UHFFFAOYSA-O 478.719 8.258 30 1 JKEF CCCCCCCCCCCCCCCC(=O)N[C@H](CO)CCCCCCCCCCCCCC 72125871 URAHTZSIPJECHD-HKBQPEDESA-N 495.877 10.036 30 1 JKEF C=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@@]3(C4CCCCC4)C[C@H]1[C@@H]23 85547207 BIZXZSMTBLMYFK-AVRGFLJUSA-N 494.804 8.759 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCNC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1 96921679 VXHBCBPXPYKLNR-HMMYKYKNSA-N 465.634 6.948 30 1 JKEF CC(C)[C@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)[C@@H]12 102901656 UQBIIFRBSKXGKM-HMIUZYIXSA-N 472.054 5.685 30 1 JKEF Cc1cccc(-c2nc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)ncc2C(=O)N(CCC#N)CCC#N)c1 105173532 KUIFEQRCHBKKNE-OHCFRWENSA-N 470.621 5.204 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O 141612684 NJFOSFIPGRXARF-YNPQANPXSA-N 470.694 7.494 30 1 JKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2C2CCCCC2)cc1 165858181 SPSSLKGDQDCQRE-HSZRJFAPSA-N 473.529 5.044 30 1 JKEF CSc1ccc(C(=O)OCC[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)cc1 169331389 IQIUMRRNNDYJMD-QBINFTGESA-N 496.669 5.880 30 1 JKEF Cc1cccnc1-c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12 203880710 VXJBGHCGMXIXTO-INIZCTEOSA-N 476.519 5.223 30 1 JKEF CC(C)(C)C(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2C=C[C@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 253701801 LXUZDJJTWRUERN-YPVTVFTDSA-N 454.632 5.431 30 1 JKEF CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@@](C)(CO)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 255219525 IHPHSDWTJJCKOC-PUCSHBLLSA-N 470.694 5.665 30 1 JKEF CCCCCCOC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O 299811667 OCYIBNGPNBNCKJ-XUTJKUGGSA-N 451.006 7.544 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2cc1Br 586899382 UYTILBUEZPVIHQ-UHFFFAOYSA-N 493.445 8.104 30 1 JKEF COc1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2cc1F 586975722 IOUQGFOFJWKATJ-UHFFFAOYSA-N 473.733 6.240 30 1 JKEF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587141297 OFYRHYGGQQJYFY-GOSISDBHSA-N 488.894 5.312 30 1 JKEF CN(CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193849 SYNIWDXRALKAGD-UHFFFAOYSA-N 490.485 5.877 30 1 JKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1 587231499 XOPHUHLOUUFODM-UHFFFAOYSA-N 488.267 5.770 30 1 JKEF CCCCCCCCCCC[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610198 PWLHLGNIIAGOPR-QCENPCRXSA-N 488.624 7.876 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(F)(F)F)cc2N)(C(F)(F)F)N1 587712114 NYFWLOFTXKCCSC-PWJLMRLQSA-N 471.214 5.529 30 1 JKEF CCC(C)(C)C1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(C)(C)CC)=CC1=O 587822580 LORSPQAKTKEQFI-BZQUYTCOSA-N 462.447 6.626 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C[C@H](c1ccc(Cl)cc1)N2 587884352 JKOZLXCTFSIZBD-XMMPIXPASA-N 469.799 6.067 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C(=O)O)CCN(C(=O)OC(C)(C)C)CC2)cc1 587905925 NBZBGQLLHYLZDV-UHFFFAOYSA-N 469.965 5.102 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc2c1NCC21CCN(C(=O)OCc2ccccc2)CC1 587911592 WOKZZCOKFYZZBU-UHFFFAOYSA-N 486.999 5.844 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587958098 AGFQKWNQRPRBRL-MDZDMXLPSA-N 481.725 8.644 30 1 JKEF COc1ccc2c(c1)[C@]([C@H](C#N)c1cccc(Br)c1)(C(F)(F)F)N(C(C)C)CC2 962092236 NFELSFNLURZNBC-RTWAWAEBSA-N 467.329 5.789 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCc1cc(F)c(F)c(F)c1)c1ccccc1 963197050 XSWNCTPGZUELOJ-VEEOACQBSA-N 482.549 7.103 30 1 JKEF CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)c(C)c3)c(C#N)c2)cc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c4ccc(O)c(O)c4)[C@@H](CC[C@@H]2[C@]1(C)CCC(=O)O)C3 2356808599 YZEJXJROUNCTFO-PYIPTEMMSA-N 480.601 5.854 30 1 JKEF COc1cccc(C/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)c1 4793907 UZXCICQRNNNAFJ-UIOOFZCWSA-N 453.542 5.254 30 1 JKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1 13559182 KCUVPCKCJFTDON-AREMUKBSSA-N 488.469 6.035 30 1 JKEF C=CCNCC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27099472 LZLCZRTVPUGUNT-COGPBVTASA-N 489.925 5.206 30 1 JKEF C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(/C=C\CCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O 29392347 QZYTWOMDINVXGJ-ZTPRGVDQSA-N 496.532 6.175 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)[C@@H](/C=C/CCC(C)(C)O)CC)C[C@@H](O)C[C@@H]1O 29481515 APXQDWJEDSSICM-PDVLWEEZSA-N 470.738 6.897 30 1 JKEF CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(S(=O)(=O)NC)ccc32)cc1 36310673 JGYGRQZKMVAFAY-UHFFFAOYSA-N 470.635 5.101 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2OC(=O)C(=C)[C@@H]2CC)C[C@@H](O)[C@H](C)[C@@H]1O 37865420 GTLJMMKTTKGGNF-KZONNRTRSA-N 468.678 5.907 30 1 JKEF CC(=O)N1c2cccc(C#N)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl 40876330 LRKCQHCLUVLYJO-QHCPKHFHSA-N 454.357 6.028 30 1 JKEF C=CC(C)(C)c1c(O)cc(OC)c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C)C4=O)C2=O 40976289 IZKKHVXIKQNASF-ATRGYWGZSA-N 478.585 5.227 30 1 JKEF CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCC 43259941 FQTBHPMSCZKMIQ-HHHXNRCGSA-N 484.786 7.599 30 1 JKEF Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCCC1 66129465 XRGMUYHNNJZTJU-UHFFFAOYSA-N 478.999 6.128 30 1 JKEF CC1(C)CC(=O)C(C(=S)SCc2ccccc2)=C(Nc2ccc(Cl)cc2Cl)C1 84652315 LEUKWBBPSKSGAT-UHFFFAOYSA-N 450.456 7.309 30 1 JKEF CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC 86000376 JLZREPQLKPXUNF-UHFFFAOYSA-N 450.792 10.307 30 1 JKEF endogenous,in-man O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nc(C(F)(F)F)c2-c2ccc(F)cc2)C1 95565864 FEAWCZBDPGAGBT-UHFFFAOYSA-N 491.794 6.036 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)O 95889814 YFYONIVJWNMHLW-OOBVGNOCSA-N 472.754 8.180 30 1 JKEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3COC(C)C)cc2)no1 96176890 XMAANHILDFPXIM-QHCPKHFHSA-N 475.545 5.095 30 1 JKEF Cc1cc(/C(C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1 96273723 MJSLGTDKVDKHMT-MFOJXTESSA-N 450.538 6.464 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1OCC 103540649 GFIGSMVZMZTJTE-RTTNOOPASA-N 481.614 5.928 30 1 JKEF CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 135625645 ZARLOMVQUZBFCL-MCJCEFGRSA-N 470.738 7.775 30 1 JKEF COC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc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c1ccc(-n2c(C)cc([C@]3(CC#N)N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587751206 LGSBZCKWJPVYOV-DXPJPUQTSA-N 480.425 6.250 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(C(=O)c2ccccc2)oc2ccccc12 587876348 CPGGUDATQHGYRA-UHFFFAOYSA-N 476.359 5.875 30 1 JKEF COc1cccc(C(=O)Nc2ccc(C)cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880262 VAWQQCMDCQVMLA-UHFFFAOYSA-N 481.379 5.273 30 1 JKEF CCCC[C@@]1(c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962627105 KRSGFSHYEZMYAP-ADXZGYQBSA-N 497.460 5.452 30 1 JKEF CC1(C)COC(CCCC[C@]2(c3cccc(C#N)c3)c3ccc(F)cc3C[C@H]3CCCN32)OC1 963098612 GQOAQXWWLQGHLR-IRPSRAIASA-N 462.609 5.921 30 1 JKEF Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1 1857632421 XNMVNLJRNBVSOA-UHFFFAOYSA-N 450.586 6.033 30 1 JKEF CCN1C(=O)N(CC)[C@H]2[C@@H]1N=C(SCc1ccc(Cl)cc1)N2/N=C/C=C/c1ccccc1OC 1857643127 PMSSSWJWLASYKK-TZJFKNCTSA-N 498.052 5.382 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)[C@@H](O)C[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356388306 ZTOJWRKUTVFORP-SZSGLBRWSA-N 458.727 5.966 30 1 JKEF CC(C)=CC=CC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356397296 MDQDLERKDZJSCM-YOCBEZLFSA-N 452.679 6.493 30 1 JKEF CC=N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]6(O)C[C@H](C)CN[C@@H]6[C@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1 2356436111 AYJIPYHTTPOWQR-CITAGZIESA-N 454.699 5.356 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21COC(C)=O)C(C)C 2356442786 PIAOUVSQYHJGPP-SWTIKCRLSA-N 490.725 5.120 30 1 JKEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl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c1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccc(C#N)cc1)CC2 1631526 PEHBKWRZINGKCK-QFIPXVFZSA-N 488.609 5.110 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)[C@H](O)C[C@]3(C)CC[C@@]21C 13338941 HFTWTHSIMCSLFQ-UQNJVOEOSA-N 486.693 5.383 30 1 JKEF in-man COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCC1CCN(C)CC1 13554018 ONVKFNZGEFTWQD-UHFFFAOYSA-N 471.388 5.886 30 1 JKEF CN(O)C(=O)c1cc(CC(=O)N(C)CCc2ccccc2)c2cccc(OCc3ccccc3)c2c1 13758712 JABBZJUXSMUGQL-UHFFFAOYSA-N 482.580 5.124 30 1 JKEF CC(=O)/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 14685498 JNRFHJQRIUJTNO-DAYLYOQJSA-N 472.713 8.639 30 1 JKEF endogenous,in-man CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc2ccccc12 20190859 CUJJFICVJFTPBL-NDXTYJBTSA-N 493.625 5.589 30 1 JKEF C=CCNCC/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27086851 FJHQQAGIOIVSPG-JJYGLQDCSA-N 489.925 5.206 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1C(F)F 34804740 GNFQEPUBHMMSPE-QJPDEEHLSA-N 450.654 7.225 30 1 JKEF CCCCCCCCN(CCCCCCCC)C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 36349769 LRCFUZJFKUYJDA-UHFFFAOYSA-N 487.773 9.198 30 1 JKEF CCCCCCCCCCCCCC[C@@H](CNCCCCC(=O)O)NC(=O)OC(C)(C)C 43279075 IWCVZDAJFGXPAJ-QHCPKHFHSA-N 456.712 6.815 30 1 JKEF CCCCCCCCCCCC(=O)Oc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)CC2=O 43860806 GTDNJVCQKKOHOA-RUZDIDTESA-N 484.589 6.639 30 1 JKEF C[C@@H](Oc1ccccc1Cl)C(=O)O/N=C1\CCCCCCCCCCC(=O)OCCC1 59062068 FEJGCSCYJSYCGY-TUAUTKJHSA-N 451.991 6.245 30 1 JKEF Cc1ccc(CS/C(=C/c2ccccc2OCc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1 64503795 GZARVBDDPLNNTP-VUTHCHCSSA-N 485.048 8.385 30 1 JKEF CCc1n([C@@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(OC)cc1 95588239 MXYOYRSXVPGPRE-LJAQVGFWSA-N 451.546 5.613 30 1 JKEF Cc1cccc2c(Oc3ccc(/C=C/C(=O)/C=C/c4ccc(Cl)cc4Cl)cc3)ncnc12 96932582 AVXUVYCARVNJDF-HQOQYNLBSA-N 461.348 7.333 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccc(F)cc1)=C1/C(=O)O[C@@H](CO)C1=O 101515141 YFJHTLXIJGZIKC-ULWNEYHBSA-N 475.645 6.138 30 1 JKEF C/C=C/OC(=O)C(=O)OCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F 103203600 UYKATCVZJTTXDK-FARCUNLSSA-N 491.647 5.039 30 1 JKEF COc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cc(C(F)(F)F)ccc2Cl)cc1 103914860 VLMFWUBLSLAMRD-QFIPXVFZSA-N 490.909 7.464 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F 104084779 FTBMOYYGLUNLKX-IILDOEQHSA-N 471.619 6.385 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](/C(C)=C\C=[S@](N)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 169727116 FPAYXCZHZBLWAB-OSZNUHBESA-N 481.702 5.093 30 1 JKEF C/C=C(/C)C(=O)OC[C@H](COC(=O)[C@@H](C)C(=O)CC)OC(=O)CCCCCCCCCCC 205167880 QOBILSGTBDOMDL-IEGVDCSPSA-N 468.631 5.487 30 1 JKEF C=C(CC[C@@H](O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 255224061 KTSAHDYIMZIBQK-AMEQCIJUSA-N 458.727 6.421 30 1 JKEF Cc1ccc(-n2c(C)cc([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2C)cc1C 587339046 DFIXAZYIMMMMIA-VEEOACQBSA-N 494.566 6.724 30 1 JKEF COc1cccc([C@]2([C@H](CC#N)c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587567922 FVHRQGBHTHRDSV-PZZFJYTRSA-N 477.516 5.955 30 1 JKEF CCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1ccc(C(F)(F)F)cc1 587625604 GZKULOMNAOKEEI-UHFFFAOYSA-N 453.304 7.018 30 1 JKEF O=C(c1ccccc1C(F)(F)F)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625787 KKTIIFOAMBLZLJ-UHFFFAOYSA-N 493.247 7.474 30 1 JKEF CCCCCCCCCCC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C)=C(C)C1=O 587819403 HQGZWPPELRCKHA-XRHLQHRESA-N 490.501 7.694 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587962649 ICHWWIDNKPPSQV-PJBRDJOXSA-N 478.574 7.657 30 1 JKEF CC(C)CCn1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2CCC(C)C)nc2ccccc21 653803258 CWJZKNAXESEDHF-LKKCPLPWSA-N 480.656 7.330 30 1 JKEF C[C@@]1(c2ncc(Cl)cc2Br)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197166 YJHLPROOAVIUGI-GGAORHGYSA-N 452.783 5.884 30 1 JKEF N#Cc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccc6ccccc6c5)c(=O)c34)C2)cc1 1772610797 XEJGQNMPLXVMFA-XMMPIXPASA-N 476.605 5.178 30 1 JKEF CC(C)S(=O)(=O)c1ccccc1Nc1nc(N/N=C/c2ccccc2Cl)ncc1Cl 1772613817 ZDGCMLLAADCKTN-BHGWPJFGSA-N 464.378 5.155 30 1 JKEF CCCCCCCCNCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C 1857644416 DSTHFILIGYNZTG-UHFFFAOYSA-N 467.738 8.224 30 1 JKEF CC(=O)O[C@H](C)[C@@]1(C(C)C)CC[C@@H]([C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O1 2356312410 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CCCCCCCCOC(=O)[C@H](C)CCC[C@H](C)[C@H](O)CCC(C)=CCC(=O)[C@@H](C)CC 2356672330 FYGCQLMWUXKLRM-AGBXIKQOSA-N 452.720 7.425 30 1 JKEF C=C(C=CC=CC)C(=O)N(C=O)Cc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F 2356737982 PSNAEQJDQODILN-UHFFFAOYSA-N 459.304 5.970 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=NO)CC[C@@]34C)[C@@H]12 2356744822 LDSFBMPNLCLVMM-SDQMNIFRSA-N 483.737 7.647 30 1 JKEF C/C(CCC(=O)O)=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 13557741 UUODXXOKNMRECJ-ASYBXRLASA-N 460.574 6.693 30 1 JKEF C[C@H](NS(=O)(=O)CCc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28705043 IQOANIBIODTHGD-UQBPGWFLSA-N 453.007 5.089 30 1 JKEF CCOc1ccc(-n2cc(/C(O)=N/c3cnc4ccccc4c3)c3cc(OC)c(OC)cc3c2=O)cc1 34860896 PYSQYMPPTDWSJI-UHFFFAOYSA-N 495.535 5.591 30 1 JKEF CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2c(C)nn(C)c2C)c2ccccc2)n1 36331110 HKDWSIDOTZLSEN-DEOSSOPVSA-N 479.673 5.715 30 1 JKEF CCCCCCCCCCCCCCOc1ccc(COC(=O)NCc2cccc[n+]2CC)cc1 43947416 KEVIPOJEAJZHBM-UHFFFAOYSA-O 483.717 7.500 30 1 JKEF CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(F)cc1)O2 71296087 FRWNWXPAFCHESS-IADYIPOJSA-N 494.647 8.829 30 1 JKEF CCOC(=O)C1=C(c2ccc(C)cc2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] 101117863 WARCQRUDTKMDFQ-SJCQXOIGSA-N 455.554 5.314 30 1 JKEF N#Cc1c(-c2ccccc2)cc(N2CCN(c3ccccc3F)CC2)n2c1nc1ccc(Cl)cc12 103281218 BSXJAKMYXBOKTK-UHFFFAOYSA-N 481.962 6.145 30 1 JKEF CC1=C2[C@@H](OC(=O)[C@H](C)C3=C[C@]4(C)[C@@H](C)CCC[C@@H]4CC3=O)[C@]3(C)[C@@H](C)CCC[C@@H]3C[C@]2(O)OC1=O 141713171 DASNIXBCYXERSH-AURANZRYSA-N 498.660 5.284 30 1 JKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2c2ccccc2OC)cc1 165762113 DUOBRJOSFTXCLL-RUZDIDTESA-N 482.492 5.142 30 1 JKEF CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C=O 255219748 ILNLAZZDTZFCBE-LLAGKNRNSA-N 472.710 5.001 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@]1(=O)OC(C)=C(C(=O)OC)CCC1(F)F 299861035 HNIVQWHVNRILLQ-JGCGQSQUSA-N 480.573 8.528 30 1 JKEF CCCCCCCC(=O)NCCCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587228003 FOWHPKMPFRBKQQ-UHFFFAOYSA-N 486.454 6.314 30 1 JKEF Fc1cccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2ccc(Cl)cc2)c1 587626169 QDNNDVKHJMAJTL-UHFFFAOYSA-N 457.776 8.332 30 1 JKEF CCC(C)(C)C1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(C)(C)CC)=CC1=O 587819495 IJHNHCOWFPPECL-MQNRADLISA-N 462.447 6.626 30 1 JKEF Cc1cccc2c3c(ccc12)C1=C(C(=O)[C@]32N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@H](C)CO1 587833635 GYXMRDVSIIEPEF-SPPRZUHCSA-N 492.388 5.788 30 1 JKEF COc1ccc(Cl)cc1C#CCc1ccc(Br)cc1I 587917887 VDEKVZPMAWNEJJ-UHFFFAOYSA-N 461.524 5.310 30 1 JKEF N#CCCCCCC[C@]1(c2ccc(C#N)cc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962626111 DVHWOOMADPNDDS-ISKFKSNPSA-N 471.479 5.164 30 1 JKEF CN1C(=O)C[C@H]2CN[C@](CCc3ccc(Br)cc3)(c3ccc(C#N)cc3)c3cccc1c32 963031116 SUCCHZCJBSOPPL-CCLHPLFOSA-N 486.413 5.250 30 1 JKEF COc1cccc([C@@]2(CCCCC#N)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c1 963142531 QBNXKGYCWYALQT-PMERELPUSA-N 499.611 5.321 30 1 JKEF COc1cccc(CC[C@@]2(c3ccccc3C#N)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963192152 QGTFNODGRRYZCW-SAIUNTKASA-N 483.615 6.566 30 1 JKEF Cc1ccc(-n2cc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c(C(C)(C)C)n2)cc1 963201961 GVHYOZQNVVMIOO-WDYNHAJCSA-N 460.625 6.691 30 1 JKEF CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccccn4c3NCc3ccc(C#N)cc3)c2c1 1857556378 NUBBYDKXWSKGJS-UHFFFAOYSA-N 463.541 5.729 30 1 JKEF COc1ccsc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857620215 IUWNOVUCSMMOOK-UHFFFAOYSA-N 469.513 5.207 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(CO[C@H](C(=O)OCc1ccccc1)c1ccccc1)=CCC[C@@]1(C)O[C@@H]21 1857743523 OCWJXELQODIRKI-SQXUKVQQSA-N 488.580 5.243 30 1 JKEF COc1cc(/C=C/C(=O)c2cc3cccn3c(C(=O)c3ccccc3)c2C)cc(OC)c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c2oc3c(c2C)C[C@@]2(C)[C@H](CCC[C@H]2C)[C@@H]3O)C[C@@H]2CCC[C@@H](C)[C@]2(C)C1 2356609107 NZBIQFAHPKZEGM-LVPZCQIGSA-N 454.651 7.078 30 1 JKEF CCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1 14255555 CYWOEDOCMPEDFM-UHFFFAOYSA-N 455.687 9.029 30 1 JKEF COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccc4)c(OC)cc23)c(Cl)cc1Cl 14945511 YGYAXDANOITKMI-UHFFFAOYSA-N 474.347 6.574 30 1 JKEF Cc1c(S(=O)(=O)N/C(S)=N\c2ccc(Cl)c(Cl)c2)sc2ccc(Cl)cc12 26381590 OBNGDSYHPHZPES-UHFFFAOYSA-N 465.836 6.066 30 1 JKEF C=C(CO)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 26478210 NILZYBMKKVCAHD-FZFNOLFKSA-N 472.710 6.062 30 1 JKEF CC1(C)C[C@H]2C3=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C(=O)O)C[C@@H]1O 33832330 MFGKQCGZFKURGT-FYPURTNCSA-N 486.693 5.383 30 1 JKEF in-man C=C1CC[C@H]2[C@@H]([C@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 34208693 IEWHEHWXBLPFER-IRRNAEIHSA-N 454.607 6.213 30 1 JKEF in-man Cc1[nH]c2ccccc2c1/C=N/c1nc(-c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cs1 40379763 NXTYKYBWQQPBGG-IPPBACCNSA-N 466.997 8.152 30 1 JKEF CCCCCC(=O)O[C@@]12CCO[C@@H]1N(C[C@]1(C)C(=O)C(C)=C(CCCC)C1=O)c1ccccc12 40564341 BDOZDGILTYRUQE-UPRLRBBYSA-N 467.606 5.237 30 1 JKEF Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccc(C#N)cn6)CC5)cc4)s3)nc12 45192461 APEAFMKUBMKJQG-UHFFFAOYSA-N 490.636 5.856 30 1 JKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12 45255273 YAHQEFRFUBPDAT-BQYQJAHWSA-N 492.627 5.283 30 1 JKEF N#Cc1ccc2[nH]cc(CC[C@@H]3CCCCN3Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1 45338040 AIFUFFXTSMKGKG-NRFANRHFSA-N 479.468 7.064 30 1 JKEF CC[C@@H]1CCC(=O)CC(=O)/C=C/c2cc(c(O)c(OC)c2)Cc2cc(c3ccccc3c2)CC1 85599661 SHQGFCGUSBQHLW-YPNIWSFNSA-N 456.582 6.439 30 1 JKEF biogenic,in-vitro CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1ccccc1OCCO 96176440 KXPWMTRPMPVERN-QHCPKHFHSA-N 477.582 5.301 30 1 JKEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OCC(C)C)cc2)no1 96176802 QOZGALVJARGZAV-QHCPKHFHSA-N 475.545 5.205 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 101933761 ZVETWKWAXVKMIM-OULYICIYSA-N 476.529 5.759 30 1 JKEF COc1ccc(C(=O)c2c3n(c(=N)c4c(Cl)c(C#N)c(Cl)c(Cl)c24)CCCN3)cc1 102826253 FBLOSIZBJNMBLU-UHFFFAOYSA-N 461.736 5.008 30 1 JKEF Cc1ccc(Sc2c(/C=N/OCc3ccc(Cl)nc3)c(C)nn2-c2ccc(C)cc2)cc1 103210653 WFEOKGMXFLYKQX-RWPZCVJISA-N 463.006 6.548 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)o1 103542624 YPRHTQTVEFDNDO-VRXFCTIQSA-N 481.614 6.095 30 1 JKEF CC1=C(/C(O)=N/c2cccc(F)c2)[C@@H](c2cccs2)C2=C(O)C[C@@H](c3ccccc3)CC2=N1 103920331 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C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@]3(C)CC[C@H](O)[C@](C)(C(=O)OC)[C@H]3CC[C@]21C 2356644632 NKTSXLRHMMSVMK-YQFCBIDLSA-N 486.737 6.149 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@]12C 2356708680 YHXXNDOLRAINOS-JSGDHKNBSA-N 470.738 7.480 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2775842 RMQFSVTYXJBZAY-GUENPUJISA-N 481.976 6.209 30 1 JKEF Cc1ccc2nc(Cl)c(/C=N/N3C(=O)/C(=C/Cc4ccco4)N=C3c3ccccc3)cc2c1 6019485 XQWLDCZERNDJGU-HLVUAULZSA-N 454.917 5.539 30 1 JKEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](C(C)(C)C=C)O3 13370132 CWRYPPNSJYPYHC-OZXSUGGESA-N 492.568 6.073 30 1 JKEF biogenic N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 13648112 WOXBARSAGMGXSF-HSZRJFAPSA-N 478.955 5.123 30 1 JKEF COc1ccc(N2C=C3C(=O)[C@](C)(OC(=O)C4CCCC4)C(=O)C=C3C=C2c2ccsc2)cc1 13817018 FTSKEEQFSWMNRC-HHHXNRCGSA-N 475.566 5.072 30 1 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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5[C@H](O)C[C@]43C)[C@@H]12 255209230 FIADIPXEFYWJQV-FWDPSSGUSA-N 470.694 6.269 30 1 JKEF CCOC(=O)c1csc(/N=C/c2cc(/C=C/C(=O)c3ccco3)cc(C(C)(C)C)c2O)n1 473089138 QWQMKCFGCLSMPS-KFKOHWMFSA-N 452.532 5.563 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)OCCC 473126376 SKLBWJYXSQWZAK-CJXNGRAZSA-N 498.792 8.366 30 1 JKEF O=C1C=C(Br)C(=O)c2oc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc21 586985862 LBUPMHAXBZLWNL-UHFFFAOYSA-N 472.250 5.070 30 1 JKEF CCCCCCCCOc1cc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2cc1Br 587095225 ZGJMOXFJRFYHEA-ZDUSSCGKSA-N 478.353 6.194 30 1 JKEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352722 NOSPHNRNUDLSIX-UOCHOIHGSA-N 498.594 6.835 30 1 JKEF CCCCCCCCC[C@@]1(CC(=O)N[C@@H]2CCCCC2=O)CC(=O)c2cc(C)cc(N)c2O1 587390601 ODRAQICZPMVFLH-AMGIVPHBSA-N 456.627 5.440 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc([C@H](C#N)c3ccc(F)cc3)cc1)CC2=O 587466523 LUOLIYBNSPPLSP-GMCHKSTQSA-N 491.562 7.048 30 1 JKEF CCCCOc1ccc(C=Nc2ccc([C@@]3(C)CC(=O)c4ccc(O)c(CCC)c4O3)cc2)cc1 587468804 JWLONXZKZVMDIC-SSEXGKCCSA-N 471.597 7.155 30 1 JKEF N#C[C@@H](c1nc2ccccc2s1)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587536607 XKAOVSMUOHXQHX-RBISFHTESA-N 450.563 6.343 30 1 JKEF COc1ccc(OC)c(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1 587625905 MDJZFYAPIQCOKF-UHFFFAOYSA-N 485.302 6.473 30 1 JKEF CCOc1ccc(-c2nn(C(=O)c3ccc(N=[N+]=[N-])cc3)c(=O)c3ccccc23)cc1OCC 587670521 ZTYJSDHVQYJCFC-UHFFFAOYSA-N 455.474 5.491 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCc1cc(F)c(F)c(F)c1)c1ccccc1 963197044 XSWNCTPGZUELOJ-SMCANUKXSA-N 482.549 7.103 30 1 JKEF COc1ccc([C@]2(c3ccccc3C(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1F 963206422 OUXUJTXALRBSIQ-GRKNLSHJSA-N 492.550 5.947 30 1 JKEF CCCCCCCCCCN1CCN(C[C@@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)CC1 1772579149 BSGATARPGOFGEJ-RUZDIDTESA-N 496.527 5.231 30 1 JKEF CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(C(=O)N2CCCC2)=CC1 1857744290 AMCMBORMCTYCPI-QUFBTCJSSA-N 483.649 5.002 30 1 JKEF CCOCOC[C@]12CCC(=C(SC)SC)C(=O)[C@@H]1CCc1c2ccc(C(C)C)c1OC 1857755344 RLNGNASLGOGNMY-OFVILXPXSA-N 464.693 5.930 30 1 JKEF O=C(Nc1cccc(F)c1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 1857767713 YJYXMMGJFCAEFK-DTQAZKPQSA-N 475.475 5.750 30 1 JKEF C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356393086 YZTOBUVFVBPIMG-PCMBRRSHSA-N 482.793 8.986 30 1 JKEF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC[C@]12O 2356424923 ZCIRJYYPULPRMB-MGLDPCKVSA-N 488.709 5.326 30 1 JKEF CO[C@@H]1O[C@@]23CC(=O)[C@@H]4[C@@]1(CC[C@]1(C)[C@H]([C@H](C)CC(=O)C=C(C)C)CC[C@]41C)[C@H]2CCC(=O)C3(C)C 2356435452 CSPNLDSXDHBSTP-QKANMDFNSA-N 498.704 6.087 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](OC(C)=O)[C@H](C)[C@H]1CC3 2356475436 BZJUWCNFZPOIQV-RUCIFPRFSA-N 468.766 8.906 30 1 JKEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](O)[C@@]2(C)O[C@H]2C(C)C)c(C)c(O)c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CCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 38142641 YBNVSQIAVPPCOR-QFIPXVFZSA-N 465.554 5.094 30 1 JKEF CC1=C(C(=O)OC(C)(C)C)[C@H](c2cc(C(F)(F)F)cc(Cl)c2F)C2=C(CC(C)(C)CC2=O)N1 43067170 IFOKIJPZHFXNOL-SFHVURJKSA-N 487.921 6.444 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1CC(=O)NCCCNCCCCN(C)CCCN1C 44387026 BRSMPVGCTMVIOT-GDLZYMKVSA-N 494.853 6.370 30 1 JKEF biogenic C=C(CO)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)OC 71404449 KURYSRIIUXRKKX-QDLXANKQSA-N 470.738 7.490 30 1 JKEF C=C(C)CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 95598363 OKPIBBOLEJSSTE-HKUCOEKDSA-N 460.743 6.501 30 1 JKEF CC[C@@H](C)[C@@H](NC)/C(O)=N/[C@H]1/C(O)=N\[C@H](CC(C)C)/C(O)=N\C=C/c2ccc(cc2)O[C@H]1C(C)C 100772949 ARFZEJYVBXGWDN-UHKNUOAWSA-N 486.657 5.361 30 1 JKEF endogenous,in-man CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@]4(C)C[C@H](OC4=O)[C@@]3(C)CC[C@@]21C 100777674 SSHDNSCEQSPWIM-JMPKSLMRSA-N 468.678 5.863 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCC 169622609 YENDKDTUPLAVGD-XIFFEERXSA-N 464.907 12.975 30 1 JKEF COc1cc(/C=C/C(=O)c2c(-c3ccc(Cl)cc3)nc3sc(C)nn23)cc(OC)c1OC 473114093 LVYXJVLFDWMLQX-BJMVGYQFSA-N 469.950 5.342 30 1 JKEF CCCCCCCCOc1cc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2cc1Br 586907673 NOAYUXLAJZXXCS-INIZCTEOSA-N 473.411 6.646 30 1 JKEF Cc1cccc2c3c(ccc12)C1=C(C(=O)[C@@]32N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@H](C)CO1 587833637 GYXMRDVSIIEPEF-WDYLCZHCSA-N 492.388 5.788 30 1 JKEF CSC1=C(SC)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O 587848802 XYBNYYIOUZTGCV-WIUDPPPLSA-N 464.425 5.500 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)o1 587920166 CDUFJRSTJPMWPC-KGENOOAVSA-N 458.004 5.875 30 1 JKEF C[C@@]1(c2cccc(N=[N+]=[N-])c2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963031024 VVQWEFIIYQXFIW-ATIYNZHBSA-N 485.931 6.178 30 1 JKEF CCCCCCC[C@@H]1C[C@]2(C=C(C)[C@@H]1C(=O)OCC)NCCc1c(Cl)cc(Cl)cc12 963110190 PERQMRSKGPQCHE-DPQOWFAMSA-N 452.466 6.840 30 1 JKEF CN1CCN(Cc2ccc([C@]3(C4CC4)c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2)CC1 963191780 HYEDZAGKWVNZTN-ZWXJPIIXSA-N 476.668 5.211 30 1 JKEF CC(=O)Nc1cccc2c1c([C@@]1(C)c3ccccc3CCN1[C@H](C#N)c1ccccc1)cn2CC(=O)O 963196555 XHEDYHLAHRPBMP-POURPWNDSA-N 492.579 5.071 30 1 JKEF CCCCCCCCCCC[C@@]1(CCCCCC(=O)OC)NCCc2cc(Cl)ccc21 963389562 BMIMYYNCTVUNIE-MHZLTWQESA-N 450.107 7.725 30 1 JKEF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(C)Cc3ccc(C#N)cc3)nc(Cl)nc21 963928544 MWLULBGRLLXQSL-AREMUKBSSA-N 472.980 5.158 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1-c1cccnc1 1772654566 UUMQMLBWUBCCMC-VWLOTQADSA-N 488.469 5.869 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)s2)cc1 1857630116 WQATZOJZLJJEFP-SQJMNOBHSA-N 473.594 5.716 30 1 JKEF COc1cc(-c2cc(C(=O)/C=C/c3ccccc3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC 1857769842 ZBPWBKIQLRSODQ-CCEZHUSRSA-N 491.547 5.985 30 1 JKEF CCOC(=O)[C@@]1(C#N)[C@@H](CC=O)c2c(n(C(=O)OC(C)(C)C)c3ccccc23)C[C@@H]1c1ccccc1 1911583542 MGITYCFWHZSUBV-KERYWQKISA-N 486.568 5.510 30 1 JKEF NCCC1=C[C@H]([C@@H](C=O)CCCCC[C@H](CC=CCCC(=O)O)Cc2ccc(O)cc2)CC1 2356305294 RYZYHUVSKHTHDN-DNRSQYFGSA-N 455.639 5.813 30 1 JKEF C=C1CC[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CC[C@@H](C(C)C)C4=CC[C@]32C)[C@@H]2O[C@H](c3ccc(O)cc3)O[C@@H]12 2356323685 DYXOLDHDTSPWOZ-AJKNYEKASA-N 492.700 6.937 30 1 JKEF CCC[C@H](C)CC[C@H](CC)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(CC)[C@H]3CC[C@]12CC 2356340220 JZFYDHQUXHQORT-XMKVWITMSA-N 454.739 8.336 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)(C)C 2356383967 HBVBENINMOWHEK-KBTIQRHGSA-N 496.820 9.376 30 1 JKEF C=C1CO[C@]2(O)[C@@H]1C[C@]1(C)[C@H](C)[C@H](OC(=O)C=CC=C(C)C=CCCCCC)CC[C@@H]1[C@H]2O 2356514624 JHOJVWRHACMHEG-XZNFJCTASA-N 458.639 5.245 30 1 JKEF C=C(CO)[C@@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356712548 FZKUFVTYLSMUFO-ZWPFISNSSA-N 456.711 6.176 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=NCC(C)C)C=C(NCC(C)C)C1=O 2356799879 PKAUQLRHGHNHIE-ZKVJBPJCSA-N 454.699 6.797 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356872041 YOCKFMNXVHNRLA-CGAHHTJRSA-N 454.695 6.837 30 1 JKEF OC1=Nc2ccc(Br)cc2[C@](O)(/C(O)=N/Cc2cccs2)N1c1ccc(Cl)cc1 3670524 XILZCBWYCLJYRL-FQEVSTJZSA-N 492.782 5.532 30 1 JKEF C=CCN(c1ccncc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 13487344 DOGXFXDKOAITDQ-BHBYDHKZSA-N 486.704 5.361 30 1 JKEF COc1ccc(C#Cc2ccc(Cl)cc2)c(C[C@@H](C)N(C)CCc2ccc(OC)c(OC)c2)c1 27732084 PKPPWCQAAVBIGY-OAQYLSRUSA-N 478.032 5.871 30 1 JKEF N#Cc1c(N2CCc3ccccc3C2)cc(-c2cccc3ccccc23)c2c1-c1ccccc1SC2 28130779 GFABHJKPPVIZKC-UHFFFAOYSA-N 480.636 8.214 30 1 JKEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)cc1 28877069 JXXNMAIVGNIWSS-UHFFFAOYSA-N 480.652 5.011 30 1 JKEF CCCCCCCCCCCCCCCCCCOC[C@H](CCc1nnn[nH]1)NC(C)=O 36144473 FRBLQYPFUNBSEF-DEOSSOPVSA-N 451.700 5.915 30 1 JKEF CCCCCCCC/C=C/CCCCCC[C@@H](C)C(=O)Nc1c(OC)cc(OC)cc1OC 36349511 DPVRTNOUGJYZGP-YAOQVBECSA-N 461.687 7.934 30 1 JKEF CC(=O)O[C@H]1CC[C@]2(C)C(=O)C([C@@H]3CC[C@H]([C@H](C)/C=C/CC(C)C)[C@@]3(C)CC=O)=C[C@@H]3O[C@@]32C1 36446108 MOTBFRCTSPJREK-GTLDYGRBSA-N 470.650 5.615 30 1 JKEF CC1=NN(/C(C)=N\OC(=O)c2ccc(F)cc2)[C@@H](c2ccccc2OCc2ccc(F)cc2)C1 40393354 BGLLQERBGONCNL-DBWJSDGISA-N 463.484 5.857 30 1 JKEF FC1(F)N2[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)[C@]2(F)C(F)(F)C(F)(F)C1(F)F 64624426 UIOCPFVEDHPJES-HTQZYQBOSA-N 495.079 5.614 30 1 JKEF in-vitro CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(C#N)cc1 82158563 SJMWROQYNHRIEO-UHFFFAOYSA-N 461.569 5.598 30 1 JKEF CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC 85974362 IXYSMBBIFVNPAB-UHFFFAOYSA-N 492.873 11.477 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1 95582143 NZMJAABUQRSZBD-UHFFFAOYSA-N 491.476 5.017 30 1 JKEF COc1ccc([C@@H]2CC(=NOC(=O)c3ccccc3O)C[C@@H](c3ccc(OC)cc3)N2C)cc1 96931414 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478.365 5.510 30 1 JKEF CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587830989 GQRVJOJQBJMDPA-SXBQZSJRSA-N 486.381 5.646 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(C(=O)c2ccccc2)c1O 587877370 GYUUPECNIXOFOM-UHFFFAOYSA-N 472.755 5.294 30 1 JKEF COc1ccccc1C(=O)Nc1ccc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880076 PJTCWKHMUAVRBT-UHFFFAOYSA-N 481.379 5.273 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CCCCC5)CC[C@@]43C)[C@@H]1CC=C2C(=O)Cn1cncn1 653753036 MBXYXOBSVCAXML-OPXRDTOJSA-N 491.676 5.838 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1ccccc1F)=C1C(=O)O[C@@H](CO)C1=O 1857624418 AHCPTFZLRYCIQU-VWLOTQADSA-N 475.645 6.138 30 1 JKEF C=CCO[C@@H]1[C@@H]2c3ccccc3N(C(C)=O)[C@H](c3cccc(Br)c3)[C@@H]2C[C@H]1N=[N+]=[N-] 1857644339 JJUPBHKEFXLOQL-WMAOBNEYSA-N 467.367 5.911 30 1 JKEF CCCCCCCC[C@@H](CC[C@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N)C1CCCCC1 2356356383 ARDNWKYZQFLONF-UPVQGACJSA-N 473.706 6.017 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@H](C)C(=C)CC[C@H](C)C(=CC)CC)CC[C@H](C)C(=C)CC[C@H](C)C(=C)C 2356378819 BBRZPONXDFTDBR-XGMPPECNSA-N 494.892 12.081 30 1 JKEF C=C1CCC=C(COCC2=CCCC(=C)[C@@H]3CC(C)(C)[C@@H]3CC2=O)C(=O)C[C@@H]2[C@@H]1CC2(C)C 2356452105 DVMLAMKRQMRWRG-XDZVQPMWSA-N 450.663 6.799 30 1 JKEF C=C(C(=O)C[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=C(Cl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NJXYRSYNXFYWJX-HHHXNRCGSA-N 497.616 5.661 30 1 JKEF C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C 35850435 BGHMFFCWINSZMO-YTLNYRDXSA-N 471.689 5.892 30 1 JKEF COc1ccc(/C=C/C(O)=N/C2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1 45202592 APVCKZHNYULVKZ-XNTDXEJSSA-N 471.645 6.585 30 1 JKEF Cc1cc(C#N)cc2nc(-c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12 66078198 LXOWGPYXCUXQFY-UHFFFAOYSA-N 490.485 5.656 30 1 JKEF Cc1cccc(-c2nn(CCC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1 71329072 HAZZWEMAAUOOHP-UHFFFAOYSA-N 458.525 5.369 30 1 JKEF Cc1ccc(S(=O)(=O)O[C@@H](CN(Cc2ccccc2)C(=O)OC(C)(C)C)c2ccccc2)cc1 73196555 ZEYYHKDHFZDSEB-VWLOTQADSA-N 481.614 5.879 30 1 JKEF COc1ccc(Oc2nc(N[C@H]3CCc4ccccc43)nc(N(CCC#N)Cc3ccccc3)n2)cc1 82066470 VZYSYXUBLOOIDO-SANMLTNESA-N 492.583 5.692 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(Cl)cc1 82230875 QJMFRQNEYNPQBA-QJBKUUQYSA-N 457.954 5.279 30 1 JKEF CCCCCCCC[C@H](CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N)C1CCCCC1 85510356 GCDDUIGLMHYXHP-FCLFOFRFSA-N 472.698 5.593 30 1 JKEF biogenic,in-vitro CC(C)=C[C@H](O)C[C@]1(C)O[C@H]1[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 95619404 NICHEDAQBKUSBN-CFFHHCHJSA-N 488.709 5.424 30 1 JKEF endogenous,in-man Cc1ccc2nc(Oc3ccc(F)cc3)c(-c3c(C#N)c(N)n4c(nc5ccccc54)c3C#N)cc2c1 98084664 GYNHIGHIRRDTHJ-UHFFFAOYSA-N 484.494 6.268 30 1 JKEF CCCCCCCCCCCC[N+]1(C)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505033 UDMKFFNSBAZNJY-BAYYQKONSA-N 499.807 9.195 30 1 JKEF COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCC[C@H](C)[C@H](O)C(=O)C=C(C)C)c1 101552843 HTVAGPUQOOAAEN-YBWWLRMVSA-N 456.623 5.806 30 1 JKEF CC(C)=CCOc1ccc(/C=C/C(=O)c2c(O)cc(OC=C(C)C)cc2OCC=C(C)C)cc1 103191089 RLTSMNGOBWAQRU-FMIVXFBMSA-N 462.586 7.281 30 1 JKEF C=CCOc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 139683815 KDNYPMYPMYDENX-UHFFFAOYSA-N 450.531 5.948 30 1 JKEF C=C(C)[C@@]1(CC/C(C)=C/CCC2=CC[C@@H](C3=CC(=O)O[C@H]3OC(C)=O)O[C@H]2O)CCC[C@@H]1C 238734759 XHZRTBPTEWIFSK-YZAXESKISA-N 458.595 5.282 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4[C@@](C)(C=O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255261297 QOQBENNJNCTRTF-WQAYVDISSA-N 454.695 6.693 30 1 JKEF C=CC[C@@H]1c2ccc(F)cc2CC[C@H]1NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 299847925 ZIYDLWAHMHYRTG-RLKINFHOSA-N 470.654 5.175 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2cc1Br 586951049 RRDBNBKUWWBRCL-UHFFFAOYSA-N 494.455 6.103 30 1 JKEF O=C(O)c1cc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc2cc1F 587109755 JQRBAOUKHDTFNJ-UHFFFAOYSA-N 484.327 6.897 30 1 JKEF CCOC(=O)c1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1Cl 587886522 JEMQQCDIACWPOF-UHFFFAOYSA-N 475.759 5.082 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC(=O)OCc2ccccc2)c1F 587894203 UVMAMTDPVYOYSV-UHFFFAOYSA-N 485.342 5.592 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(SC)cc2[nH]1 587958570 HFKKIOGBXOHAJB-KHPPLWFESA-N 456.784 10.035 30 1 JKEF COc1cc2c(cc1OC)[C@@](C)(c1ccc(Oc3cccc(Cl)c3C#N)cc1)N(C)[C@@H](C)C2 962640145 YYJHZECBCGUBTN-CBZJRKILSA-N 462.977 6.161 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(CN3CCN(C)CC3)cc2)(c2cccc(C#N)c2)N1 962948050 DAFSDXRYBYFOOP-WXGMZPBLSA-N 489.667 5.003 30 1 JKEF N#C[C@H](c1ccc(F)cc1)c1ccc([C@@]2(c3ccc(F)cc3)NCCc3c(C(=O)O)cccc32)cc1 963129482 FKYGHGRNQUEVPQ-FIBWVYCGSA-N 480.514 5.756 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2n1cc[n+](CC(=O)c2ccccc2)c1 1857548013 DNJDAPCOWSQFNZ-YEQQBGSTSA-N 459.654 5.523 30 1 JKEF COc1cccc([C@H]2c3c(ccc4ccccc34)OC(=NBr)[C@@]2(Br)C#N)c1 1857600129 OQQJVZKSGXQSQJ-PZJWPPBQSA-N 486.163 5.738 30 1 JKEF CS(=O)(=O)OC(COc1ccc(Cl)c(Cl)c1)COc1ccc(Cl)c(Cl)c1 2178320095 GTGWSMMVDTYGFU-UHFFFAOYSA-N 460.162 5.103 30 1 JKEF CCCCCCCC[C@H](C=Cc1cccc(CC=O)c1)CC[C@H](C=CC(=O)O)N=c1cc[cH-][n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c3c([nH]c4ccc(O)cc34)C[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C 2356727139 IJUTUZBMRNELMN-ARADXOFRSA-N 466.629 5.523 30 1 JKEF C=C1[C@H]2CC[C@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13C[C@H]1C[C@@]2(C)[C@H](CC(=O)OC)C(C)(C)C1=O 2356773686 GIYOCRCZXRGSAB-XLKDRLHDSA-N 468.590 5.431 30 1 JKEF CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)N[C@H](C)c2ccccc2)c2ccccc2)=C(C)C1=O 43260075 COEAZNMCIYUROY-BVAGGSTKSA-N 457.614 6.403 30 1 JKEF CCCCCCCCC[C@H]1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl 43366177 ZCRIUQDEUVZKDU-IBGZPJMESA-N 492.879 5.759 30 1 JKEF CCCCCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCC/C(O)=N/S(=O)(=O)c1ccccc1 43379712 IGRWBUVRXMDHEG-ONNADXSHSA-N 463.684 7.137 30 1 JKEF CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(C)=O)OC(C)=O 95618239 LXMJDNTZSSFUNW-AREMUKBSSA-N 470.691 7.066 30 1 JKEF endogenous,in-man Cn1c(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O 103295785 PBSLUSCEQFFZNL-DEOSSOPVSA-N 483.934 5.467 30 1 JKEF CCN(CC)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c(OCc2ccccc2)c1 168224226 FLVVJCHITSHYIB-IJNKXORISA-N 469.581 6.072 30 1 JKEF C[C@H]1CCC(=NOC(=O)COc2ccc(Cl)cc2)CCCCCCCCCCC(=O)O1 472780751 PMFQBNLBLYNDMP-IBGZPJMESA-N 451.991 6.245 30 1 JKEF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCc1ccccc1C#N 587573831 UHQLOUIYLGJTIY-WNJJXGMVSA-N 479.488 5.554 30 1 JKEF Cc1ccc(O)c(C(=O)c2c(-c3cccc(F)c3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1 587625775 NDBXPYWYCURZHQ-UHFFFAOYSA-N 481.367 7.257 30 1 JKEF O=C(c1ccc(Cl)s1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626568 XFLAELILRSVDRX-UHFFFAOYSA-N 465.724 7.170 30 1 JKEF C=CCc1ccc(O[C@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(OC)c1 587658653 RAUUWKNWQQEBHB-QGZVFWFLSA-N 458.489 5.047 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C(Cl)=N/Nc2ccc(Br)cc2)N1 587680550 OTXXHUZWDLQQSX-RYAPSLAMSA-N 475.587 5.590 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)C(F)(F)F)(C(F)(F)F)N1 587710923 VJKTUXNBFKEBHX-SREIQFSDSA-N 472.145 5.037 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCc3cccc(C#N)c3)c2)N1 587736127 YYLWBZJFFZWJSC-OWJWWREXSA-N 451.339 5.662 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2c(-c3ccccc3)n(C)c3ccccc23)N1 587753831 JXLCBLDKSYYPRG-SOKVYYICSA-N 488.404 6.438 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(F)c(I)c(Br)c1F 587917279 FMRWJYOOQPGEAA-UHFFFAOYSA-N 483.477 5.394 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)nc(Cl)c2[nH]1 587962640 HWWNTHKBEQLHDI-JSKHOBDJSA-N 462.465 7.201 30 1 JKEF C[C@](O)(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 653822688 SJHMFLUCASWYCO-INIZCTEOSA-N 475.307 5.512 30 1 JKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccccc2C#N)(c2ccccc2CN2CCN(C)CC2)N1 962950671 SIZNAPONMHHTBD-ZOYWYXQUSA-N 489.667 5.003 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cc(Br)c([N+](=O)[O-])s1 963197336 SOOGWGFTJIYNCO-QUCCMNQESA-N 454.349 5.631 30 1 JKEF COc1ccc([C@@]2(c3ccccc3C(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1F 963206426 OUXUJTXALRBSIQ-IZEXYCQBSA-N 492.550 5.947 30 1 JKEF CCCCCCCCCCCCCCCCc1nc(N2CCCCC2)nc(OC2CCC2)c1O 1857566904 UZFFMWPJLMENMT-UHFFFAOYSA-N 473.746 8.128 30 1 JKEF COc1cc([C@@H](CC=C(C)C)SC(=O)c2cccc(F)c2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857631689 AURXMPXICRTBFY-ZSYUUCRESA-N 484.549 5.740 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC2CCCC2)CCC(C)=O)c1 2356370731 CWLWEOFJANINIO-VWLOTQADSA-N 498.704 7.374 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]21C)C(=O)O 2356394467 AEOLYECMHDBTLT-RIFKJVQGSA-N 454.651 6.397 30 1 JKEF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC[C@]12O 2356424922 ZCIRJYYPULPRMB-KMFBMIHGSA-N 488.709 5.326 30 1 JKEF COC(=O)[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356611993 QVTNHGHXAGBGOD-VUWPELJJSA-N 498.704 6.087 30 1 JKEF C=C(C)[C@@H](C)[C@H](C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356733978 IOJFQXYYDKWCGN-KVASJRJBSA-N 496.864 9.951 30 1 JKEF C#CCOc1c(Br)cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OCC 9601379 BLMYLYZAMUZYTN-OAQYLSRUSA-N 470.363 5.401 30 1 JKEF COc1ccc(CCN(C)CC#CCC[C@@](O)(c2ccccc2)C2SCCCS2)cc1OC 13821811 LBMXYOVJGOCDTD-HHHXNRCGSA-N 485.715 5.046 30 1 JKEF CCCCCCCCCC[C@H](CCCC)CCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO 34799945 ZBGKAWRFKHLFFO-GVAUOCQISA-N 454.692 6.884 30 1 JKEF CCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COCCCCCC[n+]2ccsc2)C1 38157477 IEMXPNWKCXZPCS-WDYNHAJCSA-N 496.822 7.735 30 1 JKEF COc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1 40936222 GQKHMFJDTFXZNM-UHFFFAOYSA-N 467.598 6.439 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)NCCOC(=O)COc1ccccc1OC 43589904 XIRGKPDDNBCLIE-UHFFFAOYSA-N 491.713 6.995 30 1 JKEF O=S(=O)(/N=C(\O)C[C@@H]1c2ccccc2NC(=[N+]2CCCCC2)N1c1ccccc1)c1cccs1 45374386 VQZQDXOWAXSZKI-JOCHJYFZSA-O 495.650 5.009 30 1 JKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C/C(=N/C(=S)NN)CC[C@]4(C)[C@H]3CC[C@@]21C 49552080 NOVRJVYAAAJSCA-CASASHAKSA-N 457.772 7.217 30 1 JKEF CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](CO)NC(=O)[C@@H](O)CCCCCCCCCC 59206257 POOOTUBYIGVPQB-RFSPIHTDSA-N 495.789 6.749 30 1 JKEF in-vitro Cc1ccc(Nc2ccccc2C(=O)Oc2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)c(C)c1 73221124 JUBRWSBMIURBHR-AJBULDERSA-N 463.581 7.083 30 1 JKEF CCCCCCCc1ccc(-c2nnc(/N=N/c3ccc(OCCCCC)cc3)s2)s1 73369337 WETHFKBRBUWWDA-IMVLJIQESA-N 456.681 8.764 30 1 JKEF O=[N+]([O-])c1ccc(/N=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)cc1 84596048 SMYVRIMKKSRXII-CCVNUDIWSA-N 470.838 6.870 30 1 JKEF CCCCCCC[C@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C\[C@@H]3[C@H](CC[C@]2(C)O1)C3(C)C 85800815 VJQQQMJLGGRJCG-YDABCEJWSA-N 462.718 7.983 30 1 JKEF in-man N#Cc1ccc(C(F)(F)F)nc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 96271599 SCXUAEJEQZMUEV-UHFFFAOYSA-N 453.829 5.219 30 1 JKEF CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN/C(=N\c1ccc(C(F)(F)F)cc1)S2 96938413 MAKZTFNGICYULU-GCJKJVERSA-N 479.524 5.652 30 1 JKEF O=C1C(Cl)=C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C(=O)c2ccccc21 98084387 QHUIWOIINMFRIO-UHFFFAOYSA-N 472.991 7.575 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@H]1C(=O)c3ccccc3C(=O)[C@H]12 102058663 CCWSHCYGUGOZRF-KNTQJAKLSA-N 456.582 5.539 30 1 JKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=S)Nc1ccc(F)cc1 103298470 HEYGJPFGVUEUMT-QREDHFMISA-N 452.680 6.091 30 1 JKEF CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1ccccc1OCCO 200070537 KXPWMTRPMPVERN-HSZRJFAPSA-N 477.582 5.301 30 1 JKEF CCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](CCCCCC/C=C/CCCCCC)C(=O)O 219099040 NDUUSTFBIHIKBB-OJLUCKBBSA-N 492.829 10.173 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)OC)[C@]3(C)CC[C@@]23C[C@@]13CCC(=O)O 257449499 IVXMRCQSVUIHRC-BDKFJLFKSA-N 484.721 7.582 30 1 JKEF endogenous,in-man COc1ccc(/C(O)=C/C=Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 299872441 SFUAFBUFQYQSLM-UARZBZHOSA-N 450.516 5.000 30 1 JKEF aggregator CNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)cc(-c2ccc3c(c2)OCO3)c1C#N 473135045 FBKNHBXAKKAFBI-UHFFFAOYSA-N 493.013 6.460 30 1 JKEF N#Cc1cc2[nH]c(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc2cc1C(F)(F)F 587030901 MFCDCUCBVGBWRU-UHFFFAOYSA-N 486.906 6.576 30 1 JKEF N#CCc1ccc([C@@]2(c3ccc(Cl)cc3Cl)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587532001 OCVKSPALHNGJMX-VWLOTQADSA-N 468.405 6.909 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(C(F)(F)F)ccc2C(F)(F)F)N1 587711255 JESVZQWVYLMROQ-VVVCHXIZSA-N 470.226 6.424 30 1 JKEF CCOC(=O)Cc1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2c1 587964834 IUGPBYOJNZVSCY-OMMSANLDSA-N 478.677 6.605 30 1 JKEF CCCCCCCCn1c(=O)c(F)cn(Cc2nc3ccccc3n2CCCCCCCC)c1=O 653822862 XPUZUQPCUVCMCW-UHFFFAOYSA-N 484.660 6.268 30 1 JKEF CCCCCCCc1ccc([C@@]2(CCCCC3OCC(C)(C)CO3)NCCc3c(C)ccnc32)cc1 963076895 TWOZIYYXDPEFBB-JGCGQSQUSA-N 492.748 7.252 30 1 JKEF N#Cc1cccc(COc2cccc([C@@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2)c1 963174968 GIZFFWLOLUFGSS-OFNKIYASSA-N 486.877 5.498 30 1 JKEF CN1CCc2c(Br)cccc2[C@]1(c1ccc(C#N)cc1)c1ccc(C2OCCO2)cc1 963278993 DJCRVZYVMJVWRP-SANMLTNESA-N 475.386 5.146 30 1 JKEF COc1cccc2c(=O)c3c(OCCc4cccc(Cl)c4)cc(OC[C@H]4CO4)cc3oc12 1772603207 HIAVPLOIYUHKTH-SFHVURJKSA-N 452.890 5.007 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OC(F)F)cc4)nn3c2)cc1 1772628403 HBAPOFLCQDSXTE-FQEVSTJZSA-N 477.467 5.158 30 1 JKEF CN1c2ccccc2Sc2cc(/C=N/OCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)ccc21 1857610782 WAGGTKNATNPHAW-DHRITJCHSA-N 472.530 5.018 30 1 JKEF CCCCCCCc1cn([C@@H](c2ccccc2)c2cc3cc(Br)ccc3nc2OC)nn1 1857615741 NGXRQWMFUSIIFU-VWLOTQADSA-N 493.449 6.748 30 1 JKEF 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C=CCOc1c(Br)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587678539 NZRLHAKCMIRTJO-YUNKPMOVSA-N 499.218 5.938 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Nc2ccc3c(c2)CCCN3)s1 587897606 MAYZAPYBYOPVGG-UHFFFAOYSA-N 498.435 5.376 30 1 JKEF Cc1cccnc1[C@]1(c2cccc(C#N)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645978 SHWFHQAZIBFBIC-MVSFAKPFSA-N 456.593 5.301 30 1 JKEF CCn1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)nccc23)c2c(N)ncnc21 1857617928 PYQSUPHKTOZYKJ-UHFFFAOYSA-N 473.462 5.139 30 1 JKEF COC(=O)[C@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(OC)cc3OC)c2)c(F)c1 1857754568 ZFHUHYQXLUUWTR-AYAUWGRQSA-N 464.489 5.388 30 1 JKEF C=C(C(C)C)[C@@H](CC)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@]35CC[C@]12C 2356393592 NRFWQVFPTVBADN-AKASRVFGSA-N 482.837 9.705 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCC#CCCCCCCCCCCCCC=CC#CC(=O)O 2356589719 QEYHXRJGVIQFQH-YTTGMZPUSA-N 494.760 8.376 30 1 JKEF 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CCCCC=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@@H]3O[C@]34C[C@H](OC(C)=O)CC[C@]4(C)C2=O)[C@@]1(C)CC=O 2356784019 MYCKNUMOJZUJNL-KPNHOQBNSA-N 470.650 5.759 30 1 JKEF CN(C)Cc1ccc(-c2cc3ncc(C#N)c(Nc4ccc(Cl)cc4Cl)c3s2)cc1 13644830 GGKTYOMUUJNCLT-UHFFFAOYSA-N 453.398 6.947 30 1 JKEF CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cncn1Cc1ccc(C#N)cc1 27211762 QVELSCNTBHCXNR-MHZLTWQESA-N 491.639 5.473 30 1 JKEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C 27332472 LHACJOIJKHHJCD-KEXMOKHTSA-N 452.591 5.450 30 1 JKEF COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 29557278 IMMBXFYNTXAFLP-GGBDBUCNSA-N 466.706 7.162 30 1 JKEF C=C1CC[C@@H]2OC(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(O)[C@@H](C)CC[C@@H]2OC(C)(C)C(=O)CC[C@]21C 39110159 IRCOVLVJMFRFTK-FKILNPFMSA-N 490.725 5.752 30 1 JKEF CCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 95810780 AGWFXWWNJHQGIB-KONNFPMYSA-N 478.846 10.836 30 1 JKEF 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5.330 30 1 JKEF CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1 1857750464 MKYOYWSMPLRHDW-SSKMXYOESA-N 471.685 6.433 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@@]1(C)O[C@H](C(C)(C)O)CC1=O 2356407060 OLSVQUVPVVOGCZ-LBNVMWSVSA-N 472.622 5.161 30 1 JKEF CO[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@]4(C)CC[C@]5(C)[C@H](C(C)C)CC[C@@H]5[C@]4(C)C[C@@H]4O[C@@]432)C1(C)C 2356516325 UNUFKHRIDHWORC-CDGMTTJISA-N 456.755 7.890 30 1 JKEF C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356603368 APJOFEJODFTKNC-KVZQVMSDSA-N 472.754 6.357 30 1 JKEF CC1(C)[C@@H](O)CC(=O)[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C=O)CC[C@]3(C(=O)O)CC[C@]21C 2356630794 DSEIMSKTKHPAMY-PUQIOTSDSA-N 484.677 5.592 30 1 JKEF C=C(C)C(=O)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356739045 WJXIXWWTQDCBEB-VBINRQTKSA-N 482.749 7.919 30 1 JKEF 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C=C1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@@H]4CC[C@@]5(C)[C@@H](CC[C@H](O)[C@@H]5C)[C@]4(C)CC[C@]23C(=O)O)C[C@@H]1O 255220546 IYUZPBQOICRGRP-ZTKDVZCASA-N 458.683 5.814 30 1 JKEF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(C(F)(F)F)cc(F)cc4[nH]3)cc2)nc1C(F)(F)F 587118346 MOZWGHMGABYQEA-UHFFFAOYSA-N 473.308 5.560 30 1 JKEF N#Cc1cccc(-c2nc3ccc([C@@]4(c5ccccc5)CC(=O)c5ccc6c(c5O4)CCCC6)cc3[nH]2)c1 587527288 UOSTXPSNZQOQOD-XIFFEERXSA-N 495.582 6.889 30 1 JKEF C=CCc1ccccc1OCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587592785 KJQDCCJAFXVXLU-MVSFAKPFSA-N 494.543 6.411 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C#N)c2cccc(Br)c2)N1 587676822 GAIANOVGGVLSKI-VZMUKZCBSA-N 452.165 5.407 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccccc1CC(=O)Nc1ccccc1Br 587903094 WMHFMMIWWHHPIO-UHFFFAOYSA-N 454.751 5.692 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1 587920591 JYJLKWXPZQGQQQ-UHFFFAOYSA-N 466.971 5.597 30 1 JKEF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CCc2cc(F)c(F)c(F)c2)(C2CC2)N1 962699986 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CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)CCC(C)C)c1)CO 2356365164 GOZMLMHHLVEIML-DEOSSOPVSA-N 474.682 6.490 30 1 JKEF CCCCCC=CCC=CCCCCCCCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C)OC=C2C1=O 2356433629 PEXQKYJISMRMBZ-LJAQVGFWSA-N 468.634 6.998 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCC)OC(C)=O 2356493997 OFLAYDFSIORKCC-IZLXSDGUSA-N 468.763 8.939 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C([C@H](O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)CO 2356536292 IAYVIKGZPMCIGP-OXLARSBZSA-N 472.710 5.601 30 1 JKEF C[C@]1(C2CCCCC2)O[C@@]23CC[C@H]1[C@](N)(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356605892 UYLJHAKWGSNVDP-OXGVKEMLSA-N 491.716 5.515 30 1 JKEF CC(=CCC[C@H](C=O)[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(=O)O 2356617158 SUSFBVGRPAYWRV-JUWMAYMDSA-N 486.693 5.694 30 1 JKEF CC(C)=CCCC(C)=CC[C@]12CC=C(C)[C@@H]3C[C@@H]4C(C)(C)OC(=C(CC=C(C)C)C1=O)[C@]4(O)[C@@]32O 2356679812 HZWODYNDACKNRH-ZNIFFWLPSA-N 480.689 6.506 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)C[C@H](C)[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(C(=O)O)[C@@H](O)CC[C@@]34C)[C@H]12 2356681222 LZRAEABBGSAANR-IJRQGRTNSA-N 486.693 6.010 30 1 JKEF CCCCCC=CCC=CCCCCCCCC(=O)O[C@@H]1C=C(C)CCC=C(C)C(=O)C=CC1(C)C 2356711717 RVTIHKZBOYUZMJ-WJOKGBTCSA-N 496.776 9.550 30 1 JKEF CC1=C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]32c2ccc([nH]2)C1=O 2356718468 XJNCIAFVQZHWHH-CPUJPEMXSA-N 493.651 6.028 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C 2356798782 SWEORKIKYRCFFJ-FACQFSOPSA-N 472.710 6.067 30 1 JKEF C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 13139742 DLHMCIUODGPYLY-LGJNPRDNSA-N 496.803 5.602 30 1 JKEF CC(C)(O)c1ccccc1CC[C@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 14951965 WZQJFYIKVBTOGT-FCPABOFRSA-N 474.069 7.890 30 1 JKEF in-vitro C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/CCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 29236683 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490.843 5.167 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 44387022 CPTVXANOOLZOCG-GDLZYMKVSA-N 494.853 6.370 30 1 JKEF biogenic COc1ccc(/C(=N/Cc2ccc(F)cc2F)c2ccc(=O)n(Cc3ccc(F)cc3F)c2)c(O)c1 45257046 VJVXSSCYFRPTAY-QVAGMWBUSA-N 496.460 5.205 30 1 JKEF CCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 53313025 OKOGABAEYJRJOB-JSJVQHDDSA-N 492.700 7.566 30 1 JKEF C[C@H](N/C(=N/C#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccccc1 84733588 VBHALDQMDDKWAO-FQEVSTJZSA-N 482.031 5.919 30 1 JKEF C=C1[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=C[C@H]12 95919296 TVNHXADCBUCSOP-NTTOXOTDSA-N 452.679 7.096 30 1 JKEF biogenic,in-vitro CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1ccccc1OC(C)C 96176658 MNZCHLJIIQTKSW-VWLOTQADSA-N 460.530 5.644 30 1 JKEF COc1ccc([C@@H]2CC(=NOC(=O)c3ccccc3O)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931410 AEPXEGACVSDACA-PLQXJYEYSA-N 460.530 5.130 30 1 JKEF CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C=O)(C[C@H]5C(C)(C)[C@H](O)CC[C@@]54C)C[C@]3(C)CC[C@H]2C1(C)C 136783727 YYUNDMHOTCWTBK-ANQXYQQRSA-N 472.754 7.053 30 1 JKEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/CCC/N=C/c1c(C)[nH]n(-c2ccccc2)c1=S 169688309 UEZRRQYTHYCACG-CTVDDJEBSA-N 474.659 5.928 30 1 JKEF C=C(C)[C@H](O)CC/C(C)=C/CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 238764653 ARHJSXAQFYRZKD-SQWPROPRSA-N 468.546 5.115 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C 255280545 XJAUCFFDVQSSEW-CIIFEHOWSA-N 482.793 9.296 30 1 JKEF C=C(CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255280724 XLLQGXVTYVFTNU-ZDQIDMRQSA-N 456.755 7.530 30 1 JKEF CC(C)=C[C@H](O)C[C@H](C=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255280736 XLMVMRMHVBAXKC-LSDQPRQVSA-N 456.711 6.485 30 1 JKEF CON=C1CCC(N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)CC1 299847931 ZPXAWFUGSVNSSR-RSBROLRWSA-N 472.651 5.948 30 1 JKEF COc1ccc(Cl)c(-c2ccc(-c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)cc2F)c1 587143095 KTTLFCIJVTVBDJ-UHFFFAOYSA-N 488.790 7.736 30 1 JKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1 587230884 OADVWBBNXYTRKN-UHFFFAOYSA-N 472.268 5.890 30 1 JKEF CCCCCCCCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356375 QGRCEWATIUMEIB-PQHLKRTFSA-N 460.589 7.926 30 1 JKEF N#Cc1ccccc1-c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587875453 UKDANBGJIGLSAB-UHFFFAOYSA-N 467.783 6.090 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)nc(-c3ccccc3)c2c1 587886163 FLDVDKHKVIYRAC-UHFFFAOYSA-N 480.782 5.967 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587965032 MOWXPIMAPRBBFN-FBZHXRHESA-N 498.715 7.331 30 1 JKEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CC1=C(C)C(=O)c2ccccc2C1=O)c1cccs1 963640645 WXICVRQRBRGWGY-OLRZCDJHSA-N 473.594 5.329 30 1 JKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cc(C)n(-c2ccc(C#N)cc2)c1C 963862932 KHPCZYPEOSOGDD-YWEHKCAJSA-N 499.611 6.000 30 1 JKEF CCCCCCCCO[C@H]1OC(=O)C(Cl)=C1NCCNc1ccnc2cc(Cl)ccc12 1857594339 CDGATASPRKRFFL-QHCPKHFHSA-N 466.409 5.600 30 1 JKEF CCCC(=O)N(C(=O)CCC)c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 1857751780 AZCRAGMPKALHCT-UHFFFAOYSA-N 489.619 7.202 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34C=C[C@@]56[C@@H](C[C@H](CC3)[C@@]5(C)N4)C[C@@H]3C[C@H](O)[C@H](O)C[C@H]36)=CC(C)=C2C1 2356354540 LUGLIZYOGAKFDI-UIPPYUSMSA-N 489.744 6.240 30 1 JKEF C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@@H]2OC)[C@@]1(C)C1CCCC1 2356369995 KTFQDCUKNOMFKL-NGBOMFCPSA-N 474.641 5.957 30 1 JKEF C[C@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356451815 RRNKWXSYOCTNAF-HMXZHSFKSA-N 456.711 6.869 30 1 JKEF CCCCCCCCCCCCCCCCOCCc1c(C)cc2c(c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c1ccc(OCc2ccc3ccccc3n2)cc1Cl)C1CCCCC1)C(=O)O 13557890 XZHRGACCVYAWIX-QRGARVHWSA-N 466.965 6.566 30 1 JKEF C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 26951609 WOJPQMHAJQJQJK-HIFXJWLPSA-N 482.668 5.807 30 1 JKEF COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 40425042 KUUBZYCSTRNXHW-GJIZTULQSA-N 498.704 6.436 30 1 JKEF CCCCCCCCCCCCCCCCOC[C@@H](/C=C/[P@@](=O)(O)OCC[N+](C)(C)C)OC 43300135 BWJRREVBBKJUJA-NODBZWTFSA-O 492.702 6.921 30 1 JKEF CCCCCCCCc1ccc(OC[C@H](O)COc2ccc3c(c2)cc(C(=O)O)n3CC(=O)O)cc1 44146315 GECGYKNRQKENJQ-QFIPXVFZSA-N 497.588 5.146 30 1 JKEF CCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1C 44405932 HQMOQVLQJSZUTH-AREMUKBSSA-N 452.772 5.152 30 1 JKEF biogenic CCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccccc2)c(-c2ccc(Cl)cc2)c1C#N 49114652 UJHSEUFMEKXAQI-UHFFFAOYSA-N 477.416 8.144 30 1 JKEF C[C@@H](Oc1ccc(Cl)cc1)C(=O)O/N=C1\CCCCCCCCCCC(=O)OCCC1 59062070 UQNRHTIJDVHRSG-RDGSSBOTSA-N 451.991 6.245 30 1 JKEF C=CC(C)(C)Oc1c(OC)cc(-c2coc3cc4c(c(O)c3c2=O)C[C@@H](C(=C)C)O4)cc1OC 59728855 XUNJCHOQUWRGCB-SFHVURJKSA-N 464.514 5.406 30 1 JKEF biogenic CCCCCCCCCCCCOC(=O)[C@@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O 84687478 DCIAZNIIQLBFLD-XMMPIXPASA-N 492.701 5.541 30 1 JKEF CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCC[C@@H](O)CCCC 85857537 BQZSEOUERJHFRS-LJAQVGFWSA-N 480.818 9.668 30 1 JKEF endogenous,in-man CC1=C(C(=O)OCC(F)(F)F)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 95575057 BXEFHJJQCSOFFQ-QHCPKHFHSA-N 469.503 6.063 30 1 JKEF CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C 96095149 BQNPSIOYULQLBJ-XZWHSSHBSA-N 497.849 8.473 30 1 JKEF in-vitro C=C(C)[C@@H]1[C@H](O)C[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)O 96909622 ZAOMZLJKPQTZSN-VTKJCPLFSA-N 486.693 6.464 30 1 JKEF C[C@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C 96941870 GZKMFYLBPHPWEI-JHOYJVADSA-N 468.678 6.477 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2cc4ccccc4o2)[C@@]13C(=O)O 100940033 AXUUFLBOIUVZJC-MCNZBMARSA-N 490.596 5.904 30 1 JKEF O=C(NCCCC[C@H]1C(=O)/C(=C(\O)C2CCC2)C(=O)N1Cc1ccccc1)Nc1cccc(Cl)c1 101641055 WFFWDQSMOLGSGW-KXZZPGAFSA-N 496.007 5.224 30 1 JKEF CCCCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169360908 YZMGNFLNFSHNKO-FVNQDXQUSA-N 455.683 7.003 30 1 JKEF Cn1c(-c2ccc3ccccc3c2)c([C@H](C(=O)NO)c2ccccc2Br)c2ccccc21 299856979 DKVMCSBLOQRETK-RUZDIDTESA-N 485.381 6.398 30 1 JKEF CCCCCCCCCCCCCCCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656801 PGTPWAZWBLQIOA-UHFFFAOYSA-N 496.642 8.463 30 1 JKEF CCOC(=O)C(C)(C)Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897080 QMSNXWDOPHICRS-UHFFFAOYSA-N 464.414 5.138 30 1 JKEF CC#CCCCCCCCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587957162 RJXMNPGXWIUNHL-UHFFFAOYSA-N 459.487 6.880 30 1 JKEF COc1ccc([C@@]2(c3ccc(C#N)cc3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962634354 MNARNWNURQDKAN-PPTMTGTBSA-N 471.604 5.606 30 1 JKEF COc1ccc([C@]2([C@@H]3O[C@H]3c3ccc(Cl)cc3)c3ccsc3CCN2Cc2ccco2)cc1 962714532 ZQWKNBCSZFWIRV-OYUWMTPXSA-N 478.013 6.445 30 1 JKEF 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496.350 5.372 30 1 JKEF N#Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(Oc3ccccc3)cc2)cc1 1772614174 JEQVOBABXPVFGZ-UHFFFAOYSA-N 458.514 5.885 30 1 JKEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1O 1911573817 MOVQUCDZFNWMJK-SKNUWXJASA-N 458.510 5.726 30 1 JKEF C=CCOc1cc2c(=O)c(-c3cc(OC)c4c(c3OC)OCO4)coc2cc1OCc1ccccc1 1911577622 PFOFQQYGBXMWPK-UHFFFAOYSA-N 488.492 5.350 30 1 JKEF CCCCc1ccc(-c2noc([C@@H]3CC4(CC4)CN3C(=O)[C@@H](CC(=O)NO)CC3CCCC3)n2)cc1 1911582253 QRHKFCLLCLJTRZ-PKTZIBPZSA-N 494.636 5.225 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](OC=O)C(C)(C)[C@H]1CC3=O)CO 2356326366 WDHSPNBFMNVXFL-UYPDIRGHSA-N 484.721 6.811 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]23C)[C@]1(C)CCC(=O)O 2356408916 SOWPPACPMKVOEL-MHHPQNNTSA-N 470.694 7.804 30 1 JKEF C=C1C2=CC(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC 2356434066 CUJHOPQCBJBWQL-MRBGBOFASA-N 452.547 5.127 30 1 JKEF COC(=O)[C@]12CC=C3[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](C=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1CC(C)(C)CC2 2356578204 IYOWSLWBXGZNAB-PDVOQODWSA-N 482.749 7.776 30 1 JKEF C=C(CCC=C(C)C(=O)O)C1=CC[C@]2(C)[C@@H]3[C@H]4C[C@H](C(=C)C)[C@@]5(CCC(=O)O4)C[C@]35CC[C@]12C 2356647469 OEBCOPKBNAGZEV-BQNKHBSOSA-N 464.646 6.785 30 1 JKEF CC(C)=CC(=O)C[C@]1([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]23C)CO1 2356687514 RYCOWSWEXICAJH-XTRBBQKDSA-N 454.695 6.935 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCCCC=CCCCCCCCCCC[C@H](O)C#CC#CCO 2356709839 XFQIIANHOXJYQQ-ZWXJPIIXSA-N 482.749 6.865 30 1 JKEF COC(=O)[C@H](C)[C@@H](C)[C@H]1O[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356796947 NQJVHJHHCLOYRV-YBLCYXFXSA-N 454.651 5.759 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]4C(=C(CC(=O)O)C(=O)C[C@@H]4C)C[C@@]23C)[C@@]1(C)CCC(=O)O 2356812576 BKDDCVZHHNTXDX-GQGWELKOSA-N 468.634 6.203 30 1 JKEF CCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(OC)c2c1=O 2014145 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6.508 30 1 JKEF OC(/C=C\c1cccc(F)c1)=N\C1CCC(CCN2CCc3ccc(-c4cnccn4)cc3CC2)CC1 64252045 NJXOFKJHZVVRGP-WDZFZDKYSA-N 498.646 6.302 30 1 JKEF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1cccc2c1C(=O)C=CC2=O 73161561 GOBRTYYODLWLHJ-KUBAVDMBSA-N 484.636 8.005 30 1 JKEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2ccc(C#N)cc2)C1 82154827 ALKXXWPLTVOIAT-VQTJNVASSA-N 471.580 5.460 30 1 JKEF COc1cc(CCC(=O)C[C@H](OC(C)=O)[C@@H](CC2=C[CH+]N=C2)C[C@H]2C=CC=C[C@@H]2C)ccc1O 85624664 KBULWYIIXCSZBE-LEEMKOPYSA-O 464.582 5.172 30 1 JKEF biogenic,in-vitro COc1cc(COc2ccc(NC(=O)CCCCCCC(=O)OCCN=[N+]=[N-])cc2)cc(N=[N+]=[N-])c1 95557628 NAOJAOVLWAHYKJ-UHFFFAOYSA-N 495.540 6.349 30 1 JKEF C/C(=N\OCc1ccc(-c2ccc(C)cc2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1 95592598 WKAJFWLOWYVVFK-BIZUNTBRSA-N 484.518 6.186 30 1 JKEF C[C@H]1[C@H](C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C=O)[C@H](O)[C@@H]1O 95910177 DFZQDEPGEMFDMJ-XZUFADRLSA-N 472.710 5.145 30 1 JKEF biogenic,in-vitro N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N3 103172063 YRYBYVAFFJKUMA-CLJLJLNGSA-N 494.520 7.740 30 1 JKEF Cc1ccc(C(=O)/C=C/c2ccc(C(=O)N[C@@H](C)CNc3ccnc4cc(Cl)ccc34)cc2)o1 103233475 HXIYXZRRTLUULL-CEUCYRDJSA-N 473.960 5.916 30 1 JKEF CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2cc(Br)ccc12 103267282 IYFVFYIACDKOGZ-UHFFFAOYSA-N 467.407 5.904 30 1 JKEF CCCCn1c(SC/C(O)=N/c2ccc3c(c2)OCCO3)nc2c(-c3ccccc3)cnc-2c1O 103688437 ZJAZCSPPDCXACA-UHFFFAOYSA-N 490.585 5.707 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 104096997 JFYUUHHMGUVFHE-OVTJBJNFSA-N 497.613 5.929 30 1 JKEF N#CCCSC1=NC(c2ccc([N+](=O)[O-])cc2)=C[C@@H](c2cc3cc(Cl)ccc3nc2Cl)N1 169327823 CKDAEKYBZNLAST-FQEVSTJZSA-N 484.368 6.138 30 1 JKEF C=CCOc1cc2oc3cc(OC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 169345086 YJZYDVMRHVWODO-UHFFFAOYSA-N 464.558 6.251 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCCCCCCCC 169622644 NAIVJVHYZWMQFH-PXLJZGITSA-N 492.961 13.611 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CC 169622691 FVYJAIJIAUBPDV-LBFZIJHGSA-N 478.934 13.077 30 1 JKEF C/C(=C\C[C@]12O[C@]1(C=O)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 253635306 XDPCLYDRLFCVAZ-WITNKWCHSA-N 480.689 7.548 30 1 JKEF C=C1C(=O)O[C@@H]2[C@@H]3[C@@](C)(CC[C@H]12)[C@H]([C@]1(C)CCC[C@@]2(C)CC[C@@H]4C(=C)C(=O)O[C@@H]4[C@H]21)CC[C@@]3(C)O 255287754 ZSWWFQJBWLZPLZ-GDPJYMCTSA-N 482.661 5.366 30 1 JKEF C[C@@]1([C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]32C)CC(=O)c2ccc3c(c2O1)CCCC3 587528563 BVLXEFWDCQROFS-XSMLODQTSA-N 488.668 6.162 30 1 JKEF N#Cc1ccc([C@@]2([C@H]3CC[C@H](C(=O)O)CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570367 INQKPUQLBDFXQO-GETGRALISA-N 469.493 5.012 30 1 JKEF CCCCCCCCCCC[C@@]1(CC(=O)OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591180 GDRBBNLRVVZLQU-LSYYVWMOSA-N 468.590 6.577 30 1 JKEF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCS)c(=O)c3ccccc23)c(O)c1 587665129 HOYNEHUKNXWSNF-UHFFFAOYSA-N 453.608 5.136 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(C(F)(F)F)cc(C(F)(F)F)n2C)N1 587713316 NDHIFSFXRBDJJB-BCTVWOGZSA-N 473.230 5.762 30 1 JKEF Cc1cc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccccc1F 587726001 HHMMMAZXVZUVBP-JBEBIEQOSA-N 470.361 5.826 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587818487 DUWDWRBIJDYCMI-CIXCFARBSA-N 480.550 8.819 30 1 JKEF CCOC(=O)c1nc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cs1 587897500 GWCWYOCHOOCISM-UHFFFAOYSA-N 473.381 5.004 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)c1 587902180 NEAGILDTWSWFTI-UHFFFAOYSA-N 483.051 7.795 30 1 JKEF CCCCOc1ccc(/C=C2/C(=O)c3ccccc3[C@@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1 962920632 CIIBRBUMEBINDC-POKSHJSXSA-N 480.608 5.237 30 1 JKEF COc1ccc(C=Nc2ccc([C@]3(C)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)cc2)cc1 962952387 HOPLVBJBELFWEQ-MHZLTWQESA-N 494.557 6.380 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(OCc2cn3ccccc3n2)cc1 963195834 WPEGPBFOPJVDLM-IGYGKHONSA-N 470.576 6.126 30 1 JKEF Cc1cc(C)c2nc(N3CCOCC3)c([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2c1 963209492 XLVHJMRQPLMKCD-BVRKHOPBSA-N 488.635 5.901 30 1 JKEF C=C1C[C@]2(CC[C@H]([C@@H]3CC[C@@H]4CCCC[C@]4(O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C 2356352353 RRQBGIZTCDDYPJ-NNNAQPDTSA-N 452.723 7.444 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC=C2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](OC(C)=O)[C@@H](C)[C@H]1CC3)C(C)C 2356533437 FOMZTSGTXHXAFX-NYWZIKHJSA-N 452.723 8.436 30 1 JKEF C=C(C)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@]2(C)CC[C@@H](C(=C)C)[C@@]1(C)CCC(=O)OC 2356542795 AETURDPQOMQBOH-IBUBBAQESA-N 486.737 6.625 30 1 JKEF CC(=CCC[C@](C)(O)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@@]21C)CC[C@H]1OC1(C)C 2356578269 LOSIFDMBAMXYSA-BYRRKMSZSA-N 460.743 7.051 30 1 JKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C(CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]45C)[C@@]3(C)C[C@@H](O)[C@]12C 2356607049 OCPDJYBIJZKBMJ-DTYHCKQZSA-N 456.711 6.319 30 1 JKEF CC1(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]21C 13783440 MPDGHEJMBKOTSU-HUPMQBODSA-N 470.694 6.413 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)cc1F 28897695 HDQVJTSYZAJYSB-UHFFFAOYSA-N 487.506 6.394 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 28976868 QHONUEZGTQYXKH-NLVUKCNFSA-N 480.645 6.373 30 1 JKEF biogenic NC(N)=NC(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)ccc1-c1csc2ccccc12 29040166 FEDXDNGRJNCVJG-UHFFFAOYSA-N 480.593 5.416 30 1 JKEF N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCC/C(O)=N/S(=O)(=O)c3ccccc3)c2c1 29041422 PNQHJRKWZCVHHU-UHFFFAOYSA-N 461.518 5.514 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(C(=O)C=[N+]=[N-])cc1 43524087 AGWOKEJCVGLMRC-ZDQMOETHSA-N 483.697 6.227 30 1 JKEF C[C@@H](O[C@H]1CN2C(=O)C=CC[C@@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 49072405 MIUIONPWXDNWET-SINHWUCRSA-N 487.415 6.264 30 1 JKEF CCCCCCCCCS/C=C(/C)n1c(C(=O)c2ccc(Br)cc2)noc1=O 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464.550 5.530 30 1 JKEF CCCCCCCCCCC[C@]1(CCCC)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962963345 XVPBJIJKTIFGDM-NDEPHWFRSA-N 481.687 8.663 30 1 JKEF COc1ccccc1CC[C@@]1(c2cccc(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195729 VTUOZQHLMNESIX-XLJNKUFUSA-N 493.050 7.348 30 1 JKEF COc1ccc(-c2nc3c(s2)[C@]2(CCC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963197284 ZCOAEZHLVOBQNJ-FIBWVYCGSA-N 477.633 6.522 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC=C4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 1772648691 KYMRBBLOALEVRA-OXRYRGBHSA-N 480.689 6.665 30 1 JKEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)c2O)c1 1857629915 RZKKHKQPIRNWTH-QHCPKHFHSA-N 478.633 5.711 30 1 JKEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C[C@H](Sc1cccs1)C1=CCOC1=O 1857655203 DZNAOIRKWKWZOM-DQBHHDHGSA-N 488.715 6.622 30 1 JKEF O=C(C[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccc(C(F)(F)F)cc1 1911572287 UIVZKVNWFUPEND-AREMUKBSSA-N 489.473 5.421 30 1 JKEF 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30 1 JKEF C=C[C@H]1C=C(C)C/C(=N\P(=O)(Oc2ccccc2)Oc2ccccc2)N1Cc1ccc(OC)cc1 95784899 SYWKFVRQEWSFPY-USTXVIIHSA-N 488.524 7.066 30 1 JKEF COc1ccc(C(=O)ON=C2C[C@@H](c3ccc(OC)cc3)N(C)[C@H](c3ccc(OC)cc3)C2)cc1 96931342 DZPYICBZTHQULD-SVBPBHIXSA-N 474.557 5.433 30 1 JKEF CCCC1=C(OC)C(CCC)(CCC)C(=O)/C(=C(O)\C=C\c2ccc(Br)cc2)C1=O 102119231 YYUPKVPAEVHPKS-MSGGCGIJSA-N 475.423 6.713 30 1 JKEF CCCCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@@H](C)CCCCCC 138513625 LKKYOHFTNIQLDQ-LQJZCPKCSA-N 464.907 12.831 30 1 JKEF CCCCCCCCCCCCCCCCC/C=C\CC/C(Br)=C\CCCC(=O)O 140543912 HJQVAHVCLKAUFE-TUGVHBDESA-N 485.591 10.118 30 1 JKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc(Cl)nc2)[C@@]13C(=O)O 169329563 VPPYDZAPANKYRV-KLNJUZGWSA-N 486.008 5.207 30 1 JKEF Cc1ccccc1NC1=C/C(=N/N=C(\N)SCc2ccccc2)C(=O)N=C1Nc1ccccc1C 169341097 GGJFSNWKVFQVOD-TZHWMEPESA-N 482.613 5.254 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@@H]([C@](C)(O)CC(=O)C=C(C)C)CC[C@]42C)OC(=O)C[C@@]13C 238781068 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C/C(Nc1cc(Cl)cc(Cl)c1)=C1\C(=O)c2ccccc2[C@]12NCCc1c2sc(C)c1C 963005607 FLMPENTYAVFRAJ-GLSAMTQTSA-N 469.437 6.643 30 1 JKEF COc1cc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc(Cl)c1OCC(=O)O 963201455 GPONZEBHDIFOTH-WIOPSUGQSA-N 462.933 5.024 30 1 JKEF O=C1C=C[C@@]2(C=C1c1ccc(F)cc1)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963833914 YXGBZWVKOMUHHL-LJAQVGFWSA-N 450.513 5.450 30 1 JKEF COc1c(C)cccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857593095 QUKROVCGDDFOQH-UHFFFAOYSA-N 477.511 5.454 30 1 JKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 1857750300 PBSZZQGTAZVOGX-DSAQISGWSA-N 458.727 6.111 30 1 JKEF CCCCCCCCCCCCCCCN(C)c1ccc2nc3ccc(=O)cc-3sc2c1 1857754949 KRYQENKIPCDYOU-UHFFFAOYSA-N 452.708 8.289 30 1 JKEF CCCCCCCCCCCCCCCCCC=CCCC(Br)=CCCCC(=O)O 2356381289 HJQVAHVCLKAUFE-UHFFFAOYSA-N 485.591 10.118 30 1 JKEF CCCCCCCCCCCCCCCCCCC=CCCC(Br)=CCCCC(=O)O 2356384756 BLOVQWMQQANCQG-UHFFFAOYSA-N 499.618 10.508 30 1 JKEF C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356393084 YZTOBUVFVBPIMG-DYPPECMOSA-N 482.793 8.986 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356396939 AOUQARCNVOQXFH-ZQKZMMPOSA-N 470.694 5.665 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C(=O)O)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](CO)CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356433348 HNQFXRQBVKRLFF-VDMFHSSKSA-N 486.693 6.012 30 1 JKEF COc1c([C@@H](CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2C=CC(C)=O)c1C(=O)O 2356622811 MTYBVLBBQPTSAU-JOCHJYFZSA-N 470.518 5.452 30 1 JKEF CC[C@]1(C)CCC[C@@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@]4(C)C(=CC(=O)C5=C4C(=O)O[C@]5(C)O)[C@@]3(C)CC[C@H]12 2356775306 LEXVBVVQWQXNHX-QJPSEVKRSA-N 484.633 5.038 30 1 JKEF C=C(C[C@H](O)CC(C)C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)C3=CC[C@@]12C 2356855867 RUBDUESTDMCJNV-ZPFPNXLGSA-N 496.710 5.078 30 1 JKEF C/C(CCC(=O)O)=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 13557742 UUODXXOKNMRECJ-WVGJAKOGSA-N 460.574 6.693 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27091431 IFVCLEFQGUJEES-OIRWQNPYSA-N 475.942 5.671 30 1 JKEF CN(C)C1CCN(CCc2c(COc3ccc(C#N)cc3Br)sc3ccccc23)CC1 27548385 VMOCYNVTLKUVNT-UHFFFAOYSA-N 498.490 5.683 30 1 JKEF NC(N)=NC(=O)Cn1c(-c2ccc(Oc3ccccc3)cc2)ccc1-c1csc2ccccc12 29040164 PLFXILQDWFKCHD-UHFFFAOYSA-N 466.566 5.629 30 1 JKEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N/O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1 34149318 PLAZZAQWDRXPTP-AJHGIXBPSA-N 460.622 6.575 30 1 JKEF CCCCCCCCCCCC[C@H]1C[C@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1 38150964 LEGXIMPSEODUMG-OZXSUGGESA-N 456.715 7.688 30 1 JKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(C5=NCCN5)ccc34)ccc2Cl)c1 45258885 IIWCDRUQCHKJFL-UHFFFAOYSA-N 480.311 5.122 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 70450939 TWKNDDJHVQUEJF-NXUDHOIXSA-N 458.727 5.968 30 1 JKEF biogenic N#Cc1cc(Cl)cc(Oc2cc(OCc3nnc(-c4ccc(Cl)cc4)o3)ccc2Cl)c1 72109930 GCSJGOQPSGYWLQ-UHFFFAOYSA-N 472.715 6.940 30 1 JKEF C=C(C)[C@H]1CC2=C(C)C=C[C@@]34C[C@@H]([C@]5(O)CCC[C@H]5CCc5ccccc5)C[C@@H]3CC[C@H](C1)[C@]24C 85550112 NSKJHSXKZOTEHC-NMWVUXBASA-N 470.741 8.452 30 1 JKEF biogenic,in-vitro CC1=NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H](c2ccccc2OC(C)C)[C@@H]1C(=O)OC[C@@H]1CCCO1 138943141 UPWNCIQJCZRSLK-VFJQGCCJSA-N 491.584 5.364 30 1 JKEF C=C(C)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]23C)O1 238750033 ROONGBAFVTVDKQ-BEQPVHHASA-N 456.711 7.806 30 1 JKEF C=CC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](OC)/C(C)=C/C(C)=C/C[C@H](C)N=C)OC)OC)OC)OC 238777660 HOXGQCQGVHIYSK-GKAJUAEBSA-N 467.691 5.570 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=C12)CC[C@]1(OC(C)=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]13C 255256566 OUSFDYVRZLDMGA-CGPPWDPJSA-N 466.750 8.804 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]45C[C@]35CC[C@]12C)C(C)C 255274476 VZFMJURDMULUBG-GVDQSSJOSA-N 454.739 8.350 30 1 JKEF CCCCCCCCOc1cc2nc(CCc3scnc3C)[nH]c2cc1Br 587027179 QKRPNKFDIBASKG-UHFFFAOYSA-N 450.446 6.615 30 1 JKEF CC(C)(C)Sc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(SC(C)(C)C)c1 587895330 BVHAASPOAZQVHY-UHFFFAOYSA-N 494.553 7.485 30 1 JKEF CCOC(=O)C1CCN(c2ccc([C@@H]3NCCc4cc(-c5ccccc5)ccc43)cc2C#N)CC1 962670377 RLVILUHEKHLQPH-LJAQVGFWSA-N 465.597 5.240 30 1 JKEF COc1ccc([C@@]2(c3ccc(CC#N)s3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963195316 ONVIXIGPTJJGGE-DGPALRBDSA-N 475.617 6.238 30 1 JKEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CCC(C)=C[C@@H]3[C@@H](CC[C@@]2(C)O1)C3(C)C 2356285547 VJQQQMJLGGRJCG-TYWQHSLTSA-N 462.718 7.983 30 1 JKEF C[C@]1(C2CCCC2)O[C@@]23CC[C@H]1[C@@H](N)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 2356352910 DOHSLMLQLFNDJZ-NURCGMIPSA-N 487.728 6.542 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H]2C[C@H](OC)CC[C@@H]2CC(C)C)c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c1cc(C)c(O)c(CC=C(C)CC(=O)C=C(C)CCC[C@@H](C)C(=O)[C@H](O)C=C(C)C)c1 2356766896 HBKSTRSDLUAESY-QFQXNSOFSA-N 456.623 5.806 30 1 JKEF C=C[C@@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OC)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356795578 MGFYEWFAIQGSNO-MJQHIHRGSA-N 458.727 6.541 30 1 JKEF C[C@@H]1C(O)=CC(=O)[C@H]2[C@@]34CC[C@]5(C)[C@@H]6CC(C)(C)CC[C@@]6(C)CC[C@@]5(COC3)[C@@H]4CC[C@]12C 2356806548 AGUOXLGCGOKFIQ-JFMHKMCPSA-N 454.695 7.109 30 1 JKEF CC(C)=CC(=O)[C@@H](O)[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356820968 FQEHQOCILCKYGZ-ARNIEKJFSA-N 470.694 5.498 30 1 JKEF CN(C)CCOc1ccc(-c2cc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)o2)cc1 3988873 MPEXJHMZOHYTRP-UHFFFAOYSA-N 453.542 5.741 30 1 JKEF CCOC(=O)c1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 26027325 NWERBLFJSWRWRS-OQLLNIDSSA-N 453.494 5.592 30 1 JKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C(C(=O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@@]3(C)CC[C@]12C 26671921 TWWFTEIDBDUQPG-BQNGOCJGSA-N 454.695 6.527 30 1 JKEF CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(oc12)C(CC=C(C)C)(CC=C(C)C)C(=O)C=C3O 31160335 TUETURHFIFKKOF-UHFFFAOYSA-N 464.558 6.145 30 1 JKEF biogenic C=C1C2=C(CCCC2)C(=O)C(O[C@@]2(CCC(C)C)C(=O)C(=O)C3=C(CCCC3)C2=O)=C1CCC(C)C 66076650 QOOFFZTYUAIZLG-WJOKGBTCSA-N 492.656 6.469 30 1 JKEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)sc3ccccc23)CC[C@@H]1NCc1ccc(O)cc1 71341699 ZIUFVANGTRKACU-DGYBNRFQSA-N 483.633 6.325 30 1 JKEF C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3ccccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 73224658 OGUCGEZDVIBBAR-JPMIORLESA-N 493.644 5.185 30 1 JKEF Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3C(=O)N(C)C)cc2)o1 96176748 POCRHMKNEDBOPT-DEOSSOPVSA-N 472.541 5.082 30 1 JKEF C=C(C)CCN1[C@@H]2CC[C@@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(C(C)=O)c1)C2 101022502 BNEJMAVUXISIQN-VSGBNLITSA-N 456.630 6.034 30 1 JKEF Cc1cc(/C=C2\OC(O)=C(c3cccc(Cl)c3)C2=O)ccc1-c1ccccc1C(F)(F)F 101032682 LWRGTBDAKXZCGS-MTJSOVHGSA-N 456.847 7.201 30 1 JKEF [N-]=[N+]=Nc1ccc(CCCN[C@H]2CCC[C@@H]2CCCCCCC(=O)O)cc1[127I] 101370838 CDAXTTLUWMWDKA-PMWLLSRDSA-N 498.409 6.349 30 1 JKEF CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OC1C[C@@H]2CC[C@@H](C1)[N+]2(C)C 101813245 REDHARBTTKAGKU-UIOOFZCWSA-O 488.714 8.151 30 1 JKEF N#Cc1c(Br)c(C(F)(F)F)n(COC(=O)c2ccc(N)cc2)c1-c1ccc(Cl)cc1 103203768 QBWAXULIGVNYPI-UHFFFAOYSA-N 498.686 5.858 30 1 JKEF C=C1C2=CC(=O)O[C@@H](c3ccoc3)[C@@]2(C)CC[C@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC 105696277 CUJHOPQCBJBWQL-BMCIZELGSA-N 452.547 5.127 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCCCCC 136865728 RVEPSOSMXPLWFS-MGBGTMOVSA-N 464.907 12.975 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(OC)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 199856582 GYLCOIJEIMQSGJ-XIRGYHLMSA-N 494.672 6.676 30 1 JKEF CCCCCCCCCCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1 206401419 MLGQFOOGNJDMLY-UHFFFAOYSA-N 474.594 6.183 30 1 JKEF Cc1c(N=C(S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c(=O)n(-c2ccccc2)n1C 253981534 DDTXLWWUZXVHQN-UHFFFAOYSA-N 485.367 5.135 30 1 JKEF aggregator C=C(C)C(=C)[C@H](O)[C@H](O)[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255200718 BPOCTWJJJPPYFY-IZIOQREHSA-N 486.737 5.249 30 1 JKEF C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]34C)[C@@H]2C1 257428738 GSEPOEIKWTXTHS-NIWCYCDXSA-N 486.693 5.385 30 1 JKEF endogenous,in-man Cc1ccc(S(=O)(=O)OC[C@H]2CCc3nc4c(C)ccc5c4c(c3C2)-c2ccccc2C5=O)cc1 587102050 MDNYISDVSAIJOD-IBGZPJMESA-N 483.589 5.573 30 1 JKEF CCOc1cc(/C=C/c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)ccc1OC(F)F 587131033 UAJWSPNKJKXJBP-GQCTYLIASA-N 466.328 6.771 30 1 JKEF CCCCOc1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cc1Br 587230871 NQAXGHPTIPJGOP-UHFFFAOYSA-N 476.378 6.050 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338414 PXRSXFWTEXJODV-GOVYPMRZSA-N 491.562 6.878 30 1 JKEF CCCCCCCCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599444 FWLLYSGIBKHCOV-OFSOJUDTSA-N 466.662 8.594 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C(F)(F)F)ccc2N)(C(F)(F)F)N1 587710004 DPVVAUDVPOBQLD-PWJLMRLQSA-N 471.214 5.529 30 1 JKEF CCCCCCCCC1(CCCCCCCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587814959 XDGWFDBXHHVBPV-OAQYLSRUSA-N 468.539 8.819 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(C(F)(F)C(F)(F)F)c1 587892920 PHLPXGNGSQSLBK-UHFFFAOYSA-N 454.197 5.497 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc(O)cc3sc(=O)oc23)cc1 587899203 WNSJLGKBIJLUJR-UHFFFAOYSA-N 484.360 5.244 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(I)cc1C(F)(F)F 587917675 OLCJGJATIPJERW-UHFFFAOYSA-N 481.595 5.280 30 1 JKEF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2cc(C#N)c(C#N)cc2[nH]1 587960420 PDSMHWKQYMNZCR-UUQHCRCUSA-N 452.646 8.161 30 1 JKEF COc1ccc(-c2c(C#N)c(S)nc3c2[C@@]2(CC(C)(C)C3)c3c(F)cccc3C[C@H]3CCCN32)cc1 963111674 QVUZPKNNPDRRNJ-PRAQEBQASA-N 499.655 6.293 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1)c1ccc(CN2CC=CC2)cc1 963190269 DUYUVDMUNPHFSC-SZAHLOSFSA-N 481.643 6.473 30 1 JKEF N#Cc1cccc([C@@]2(c3ccc(C4OCCO4)cc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963200494 DTLKPKSFFFQGDC-WEZIJMHWSA-N 497.598 6.019 30 1 JKEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](OCC)C[C@@]21C 1772577964 HGDZKRTZJOREBE-GYBXLDJFSA-N 472.629 5.268 30 1 JKEF CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1cccc(C(F)(F)F)c1 1857561271 UQHJATRDOWDQJH-UHFFFAOYSA-N 491.598 6.725 30 1 JKEF C=CCc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 1857644795 MGSMQNOJBJDBOV-UHFFFAOYSA-N 464.606 5.275 30 1 JKEF CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(/C=C/C(=O)NO)cc1 1857651262 JKVAMVQMSTVXHL-JFOLFRATSA-N 472.585 5.220 30 1 JKEF COc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)c(C)c1 1911585213 RZOJDMDHEWPQFY-UHFFFAOYSA-N 485.975 5.464 30 1 JKEF COC(=O)C[C@]1(CC=C(C)CCC=C(C)CCC=C(C)[C@H](O)[C@@H](O)C=C(C)C)CC(=O)C=CC1=O 2356401847 QPCQLFQZYQVLOI-FMYROPPKSA-N 486.649 5.111 30 1 JKEF C=C1[C@@H]2C[C@H](C3CCCC3)C[C@@H]2[C@@H]2[C@H](CC13CCCC3)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@H](O)CCO)C1 2356419091 HCQPCIQATRXHJC-XBUFGBONSA-N 497.764 5.648 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@]4(C)[C@@H]5CC[C@@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@H]12 2356433363 HTKUMFRGSAMCBC-YFDKKRJXSA-N 456.711 7.090 30 1 JKEF COC(=O)[C@]1(C)C[C@@H]2[C@](C)(CC1=O)CC(C)=C1C3=CC=C4C(=CC(=O)C(O)=C4C)[C@@]3(C)CC[C@@]12C 2356522023 UORCITODAXCKFN-HXQMXDEDSA-N 476.613 5.885 30 1 JKEF C=C(C)[C@]12CC[C@@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C)[C@H]13)C(=O)O2 2356595978 ZKTJAZJDVSNJCN-BIZSYDJSSA-N 452.679 6.893 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@H](CNC(=N)NC)CC34CCCC4)s2)s1 2356609793 NCYMGEYOUOTLJV-MJGOQNOKSA-N 453.677 5.751 30 1 JKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)[C@H](OC(=O)C=Cc5ccccc5)CC[C@@]4(C)[C@@]2(O)CC[C@H]1C3 2356704818 JJSPIJNBNKXXTC-PCUFOTSNSA-N 478.629 5.479 30 1 JKEF COc1ccc(OC)c(C=CC(=O)c2cc(OC)c3c(c2O)C=C[C@](C)(CCC=C(C)C)O3)c1 2356705485 PIMOXSLBENZPIF-NDEPHWFRSA-N 464.558 6.225 30 1 JKEF O=C(/C=N/Nc1ccc(F)c(Cl)c1)NCCCCCCCNc1ccnc2cc(Cl)ccc12 28356741 HQYQJAXTUDIRQB-WCMJOSRZSA-N 490.410 6.257 30 1 JKEF CCCCCCCCCCCCc1nnn(CC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 36331566 FUIOBMRPAHVULQ-UHFFFAOYSA-N 455.691 7.022 30 1 JKEF CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)(O)OCCN 40165334 CZYOFWNORPEFDG-KOIKXXGWSA-N 479.595 5.020 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)CC 43012022 ZGFFGLRMPKYDQZ-UHFFFAOYSA-O 450.665 7.478 30 1 JKEF CCCCCCCCCCNC(=O)CCCCCOC(=O)OCCCCCCCCCC 43511560 BHBRWHQBCNWIIU-UHFFFAOYSA-N 455.724 8.098 30 1 JKEF COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc1 71316358 JLJPGAOFJJJEFG-UHFFFAOYSA-N 499.611 5.121 30 1 JKEF Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3S(C)(=O)=O)cc2)cs1 96176858 CRWWHWRZFBUKLF-QHCPKHFHSA-N 495.622 5.252 30 1 JKEF CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(CCC#N)Cc2ccccc2)n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c1cc(C)c(OC)c(C/C=C(\C)CC(=O)/C=C(\C)CC/C=C(\C)[C@H](O)C[C@H](O)C(C)(C)O)c1 238786931 FCBZAFLSSSPAHC-HJYNLJKVSA-N 488.665 5.016 30 1 JKEF C#Cc1cccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 586879258 FZHBDKDVDQZUKE-UHFFFAOYSA-N 472.456 5.493 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c2cc1Br 587139867 QNUAPXBASDSLOW-UHFFFAOYSA-N 498.780 7.432 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)/C=C\c2ccccc2)(C(F)(F)F)N1 587707843 XMCSTTUFXVPUGM-FASZBNCCSA-N 456.277 5.553 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cc(C(F)(F)F)c(C#N)cc23)N1 587712449 KNKRZRDTMMFATL-UGZDLDLSSA-N 452.249 5.584 30 1 JKEF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc(C#N)cc1 587742834 UFZPXWJQXMIXOK-ODCWNRFASA-N 481.365 5.671 30 1 JKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1OCCC 587797641 WLFYTVRNSYOQRT-WNSKOXEYSA-N 462.403 6.128 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2ccc(CC#N)s2)N1 587844461 AOPLLXPOJBWZDJ-XMHCIUCPSA-N 475.814 6.195 30 1 JKEF CC(C)(C)OC(=O)Nc1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886479 IEWCWOWJWXVNQR-UHFFFAOYSA-N 484.383 5.599 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(C)c(I)c(Br)c1 587917945 WKSXCGABFNVFMJ-UHFFFAOYSA-N 461.524 5.424 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H]3CCc4ccc(OC)cc4C3)[nH]c2cc1Br 587935265 RJJSZKQDYGUUPN-LJQANCHMSA-N 485.466 7.346 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(O)nc(S)nc2[nH]1 587961468 TYDPTDXKMVAOJI-KTKRTIGZSA-N 460.732 8.098 30 1 JKEF Cc1c(F)ccc2c1[C@](CB1OC(C)(C)C(C)(C)O1)(c1ccc(N3CCCC3)cc1)NCC2 962376810 QTAMVUFYSYNULZ-MHZLTWQESA-N 450.407 5.216 30 1 JKEF CC(C)(C)C1=C[C@]2(c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)[C@H](C(C)(C)C)C(=O)C1=O 962631874 LAFAQIUBUDBODX-UEACAHGMSA-N 470.657 5.415 30 1 JKEF Cc1cccnc1[C@@]1(c2cccc(C#N)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645979 SHWFHQAZIBFBIC-QCENPCRXSA-N 456.593 5.301 30 1 JKEF CCCCCCCCCCc1ccc([C@@]2(C(F)(F)F)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962921829 FBDQUJHFOHANRR-MUUNZHRXSA-N 488.638 7.023 30 1 JKEF CC(C)c1nn(C)c2c1[C@@](CCCCCCC#N)(c1cccc(I)c1)NCC2 962922430 WZOAOFVEYHAOPQ-HSZRJFAPSA-N 490.433 5.402 30 1 JKEF Cc1cccc2c1[C@](C#N)(c1cccc(Br)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963855095 RGISRGMVNJQDPE-DVECYGJZSA-N 485.378 5.161 30 1 JKEF O=C(/C=C/c1ccc(OCc2cn(Cc3ccc(F)cc3)nn2)cc1)c1ccc(Br)cc1 1772651997 WMUNRGJOICDEHA-LHHJGKSTSA-N 492.348 5.703 30 1 JKEF CCCCCCCC[N+](C)(C)CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857567858 SBCUPIJSJTWXCC-UHFFFAOYSA-O 475.782 6.863 30 1 JKEF CCCCCCCC(=O)N1CC[C@@]2(Cc3ccccc3C)c3ccccc3N(Cc3ccccc3C)[C@H]12 1857600635 YDRTWPPFSFRHAO-SZAHLOSFSA-N 494.723 7.723 30 1 JKEF C#Cc1ccc([C@H](C)NC(=O)N(C)C2CCN([C@H]3CCc4cc(C)ccc43)CC2)c(Cl)c1Cl 1857774863 HYBIEKJMYFPEHH-UUOWRZLLSA-N 484.471 6.137 30 1 JKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CC[C@H](Cc2cc[nH]c2)C1 2356395692 TZAASWXSRQSYKE-ADWZMSLQSA-N 493.729 5.992 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC)CC[C@@]34C)[C@H]12 2356434752 CUILEYPJZZWNHU-IVMGFMADSA-N 470.738 7.744 30 1 JKEF CCCCCCC=CCCC[C@@H](CNC)C[C@@H](CC(=O)O)CC1(c2ccccc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c1ccccc1)[C@@H](C(=O)O)[C@H](C)O 2356775823 BYASYTZXYBHQJI-HYHZCSIDSA-N 472.754 8.601 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CSc2cccc(C(C)(C)O)c2)C[C@@H](O)C[C@@H]1O 3800619 FWRFAYZHYQBYOY-GRWVKNQXSA-N 496.757 6.783 30 1 JKEF COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N2C(=O)c4ccccc4[C@H]32)cc1OC 8756426 NSMMAJGXKKLWOT-CBZJRKILSA-N 452.510 5.232 30 1 JKEF biogenic Cn1cncc1[C@@H](OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13489572 ACXPVQQIYOUAGF-LJAQVGFWSA-N 455.521 5.685 30 1 JKEF C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC(=O)C12CC3CC(CC(C3)C1)C2 13812792 VVJDVYPRJHEPGT-UHFFFAOYSA-N 496.140 7.195 30 1 JKEF CC(C)=CCC1=C(O)c2c(occ(-c3ccc(O)c(O)c3)c2=O)C(CC=C(C)C)(CC=C(C)C)C1=O 14594225 FFFIWUQKUWUERK-UHFFFAOYSA-N 490.596 6.877 30 1 JKEF CN(C)c1ccc(C#Cc2ncnc(NCCc3c[nH]c4ccccc34)c2-c2ccc(Cl)cc2)cc1 28646486 SQEKKPLUIMZWKA-UHFFFAOYSA-N 492.026 6.399 30 1 JKEF CCCCCCCCCc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1 38142652 FOXMBBUVVFEBAX-IKPXGLPCSA-N 475.593 5.657 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCC)c1C 38155585 JSJZBVLLZODQDM-UHFFFAOYSA-N 461.731 8.586 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](O)CCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791828 MVNLCPMPCIRHIH-DKODHHNASA-N 460.699 5.456 30 1 JKEF CCCCCCCCc1sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 43411587 XAXRDRNCPUESMZ-LBBXHWODSA-N 490.681 7.180 30 1 JKEF CCCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)NO)cc1 43599174 PDEWPBBDYNMKPB-UHFFFAOYSA-N 472.592 7.182 30 1 JKEF CCCCCCCCCCCOc1ccccc1C(C)(SCCC(=O)O)SCCC(=O)O 43706154 BZIQJBXFRMPKTR-UHFFFAOYSA-N 484.724 7.185 30 1 JKEF O=C(/C=C/c1ccco1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 45289019 FFPAKYJBHKXKTL-ISLYRVAYSA-N 474.524 6.592 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(N)=O)cc2)N1 49762591 CDAONAZUTBZEMQ-AHWVRZQESA-N 490.758 6.478 30 1 JKEF Nc1cccc(S(=O)(=O)/N=C(\O)c2sccc2SCc2ccc(Cl)c(Cl)c2)c1 73129873 FLQMGJTZJKTWPI-UHFFFAOYSA-N 473.428 5.623 30 1 JKEF in-vitro CCOc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O 82055648 TZFMPDRPXSHCSO-HSZRJFAPSA-N 467.562 5.362 30 1 JKEF CN(C)CCCCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCCCN(C)C)cc3)C2=O)cc1 95595367 SZJLMZWPPUXKHE-LMCGJEQXSA-N 490.688 5.958 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1cccc(Cl)c1)=C1/C(=O)O[C@H](CO)C1=O 101515495 ZEJLCQTUIKYPOY-ZCCPQQFYSA-N 492.100 6.652 30 1 JKEF COc1ccc(CSc2nc([C@@H](C#N)c3cccc(Br)c3)c(C(C)C)c(=O)[nH]2)cc1 103299871 FRVBOARPXVSGRA-IBGZPJMESA-N 484.419 5.612 30 1 JKEF Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@@H]5CCCN5)cc34)cc2Cl)c1 141878940 TWIUFSQIKGYUBP-SFHVURJKSA-N 478.980 5.910 30 1 JKEF CCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O 169621854 NCKFYGNGTMJSQV-SKKKGAJSSA-N 466.835 10.827 30 1 JKEF 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474.648 5.782 30 1 JKEF COc1ccccc1/C=C(/SCc1ccc(F)cc1)C(=O)c1ccc(Br)cc1 64516454 XAGKFGPLQUMSMT-HYARGMPZSA-N 457.364 6.754 30 1 JKEF N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C3CCCCC3)CC[C@H]2c2ccccc2)cc1 66123027 KCEXYSIYTZPHTM-LJAQVGFWSA-N 481.644 5.159 30 1 JKEF C(#Cc1cccc(C#CCCC[n+]2cccc3ccccc32)c1)CCC[n+]1cccc2ccccc21 71294225 ICKCERRUOZGXTK-UHFFFAOYSA-N 466.628 6.232 30 1 JKEF O=C(/C=C/c1cccc2ccccc12)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1O 84688396 DQOLHMDCRAXRQP-DTQAZKPQSA-N 461.521 5.660 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3)C(C)C 95099298 XZEKQUYJGSOILA-DRJYMQCASA-N 486.737 6.761 30 1 JKEF biogenic,in-vitro C/C(=C\Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O)COC(=O)/C=C\c1ccc(O)cc1 95909529 YKTQNXNBVRMYNF-WJYKCRFGSA-N 486.520 5.151 30 1 JKEF biogenic,in-vitro CC[C@H]1/C=C/c2cc(cc3ccccc23)Cc2cc(cc(OC)c2O)/C=C/C(=O)CC(=O)CC1 103529780 YARYCZKFHFXLSO-ZGGPWJHRSA-N 454.566 6.520 30 1 JKEF biogenic,in-vitro 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587799408 ZCNXEOUKMMQCRV-SHACYNPGSA-N 467.386 5.483 30 1 JKEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl 587867628 BGEOHYKQCHURNU-UHFFFAOYSA-N 492.153 6.566 30 1 JKEF Nc1ccc(Oc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587879035 GSXBIBJFTPBHQO-UHFFFAOYSA-N 459.760 5.732 30 1 JKEF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](Cc2cc(F)cc(F)c2)(C(F)(F)F)N1 963177324 JPGRUWXIIMFSPY-CXAGYDPISA-N 473.747 5.236 30 1 JKEF CCc1ccc([C@@]2([C@H]3CCCC[C@H]3C(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963190497 NUBSXYRIGYQTKM-KUOCIDJVSA-N 478.636 6.507 30 1 JKEF CCOP(=O)(CCCCn1cc(COCC/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)nn1)OCC 1772616624 CCLOIUKMIUAMSC-MMVMNMOZSA-N 468.579 5.128 30 1 JKEF CCNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1F 1772642461 YIQPKBLTCZZKBP-NRFANRHFSA-N 486.425 5.046 30 1 JKEF COc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc(Br)c1OC 1857544864 NKCFNFYCVRRXDU-ZVBGSRNCSA-N 497.212 5.798 30 1 JKEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C 1857742176 LHACJOIJKHHJCD-RHDVSJPSSA-N 452.591 5.450 30 1 JKEF COc1cc(C=CC(=O)CC(=O)CCCCCCCCCC(C)C)c(Cc2ccc(=N)[nH]c2)cc1O 2356308737 UAMUOEUBEUAUDJ-UHFFFAOYSA-N 494.676 6.508 30 1 JKEF CC(=CCC[C@H](C)C(=O)CC[C@]1(C)C(=O)C=C2[C@@H]1CC[C@@H]1C(C)(C)C(=O)CC[C@]21C)C(=O)O 2356401326 ZPEYCRDVLYEXNI-AIZGJDRYSA-N 456.623 5.720 30 1 JKEF COC(=O)CC[C@]1(C)[C@H](C(C)=O)CC=C2[C@@H]1CC[C@]1(C)[C@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]21C 2356433746 SSPKGJOWWYUSMA-RKELFHCDSA-N 470.694 6.875 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 2356516432 XRBLVCACUHPHDE-VTYIGVKSSA-N 484.677 5.902 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCNCCCN1 2356519968 UFABLUGZSGBIEY-MUUNZHRXSA-N 480.826 6.028 30 1 JKEF COC(=O)[C@]1(C)C[C@@H]2[C@](C)(CC1=O)CC(C)=C1C3=CC=C4C(=CC(=O)C(O)=C4C)[C@@]3(C)CC[C@]12C 2356522024 UORCITODAXCKFN-JMFYIFCJSA-N 476.613 5.885 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(=C)C)[C@]4(CCC(=O)O)C[C@]34CC[C@]12C 2356619301 AAYWYJTVGMRGJT-PPKNAEQYSA-N 456.711 7.400 30 1 JKEF CC(C)=CCCC(C)=C[C@H](c1cc(O)cc(C)c1O)c1oc2c(c1C)C[C@]1(C)C(=C2)C=CC(=O)[C@H]1C 2356692770 KLHBHFMAYAEIBY-DUSFWOOLSA-N 486.652 7.853 30 1 JKEF C=C1CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 38154284 CVXSABLWMZKUDU-CPDBGCNMSA-N 454.651 5.426 30 3 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)NCCCC)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 95603759 RDCXYBJZEPNVDM-JIPXPUAJSA-N 462.675 5.365 30 3 JKEF C/C(=N\O[C@H](c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1)C(=O)O 13557827 VFUYXLYPZOUDSL-QMFOPCRCSA-N 464.587 6.488 30 1 JKEF CC(C)C1=N[C@H]2CC[C@H]3C=C4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1 14969926 DPAMXABJCSNDNK-ZSWHFKCKSA-N 484.725 5.125 30 1 JKEF O/N=C1C(=C/c2ccc(Br)cc2)/CCC[C@H]/1[C@H](NO)c1ccc(Br)cc1 17886984 PKRYAXQEHSGSEJ-QQPYDJGXSA-N 480.200 5.945 30 1 JKEF CCN(CC)CC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27100706 FSQFFEDJRBNIJT-BJSIEGMLSA-N 490.862 6.349 30 1 JKEF CCCCCCCOC1=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 36248037 AREOVFJGKBDFOX-VWLOTQADSA-N 468.546 6.119 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@@H](C)C(=O)O 38970222 TXEJUZMIQVTZHO-FQUXZYTCSA-N 470.650 5.368 30 1 JKEF in-vitro O=C1/C(=C/c2ccc(O[C@@H]3CCCCO3)cc2)CC/C1=C\c1ccc(O[C@@H]2CCCCO2)cc1 40915896 KAMOVQGOLIORTQ-KRXUKHQVSA-N 460.570 6.327 30 1 JKEF Clc1ccc(-c2csc(N/N=C/c3c[nH]nc3-c3ccc(-c4ccccc4)cc3)n2)c(Cl)c1 64539851 BVVMMANCRRUIOY-IPPBACCNSA-N 490.419 7.620 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc12 82230810 CUJJFICVJFTPBL-FHWYZQJVSA-N 493.625 5.589 30 1 JKEF CCC(CC)(c1ccc(C#CC2(O)CCC2)c(C)c1)c1ccc(OC[C@@H](O)CCC(=O)O)c(C)c1 84655158 BVUTYRZUQSGAQM-SANMLTNESA-N 478.629 5.281 30 1 JKEF Sc1nnc(COc2cccc3ccccc23)n1/N=C/c1c[nH]nc1-c1ccc(Cl)cc1Cl 95588538 OMARCSKXTANAOO-KKMKTNMSSA-N 495.395 5.878 30 1 JKEF Cc1ccc(C(=O)c2cc(Cl)ccc2Oc2cc(C)nc(Nc3ccc(C#N)cc3)n2)cc1 96924183 UFLBKHXBSNKRSA-UHFFFAOYSA-N 454.917 6.385 30 1 JKEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1ccc(Cl)c(Cl)c1 98084520 UVNDOXPJUPGEAD-SOFGYWHQSA-N 462.373 5.634 30 1 JKEF C=C1CC[C@@H]2[C@@H]([C@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 100782630 IEWHEHWXBLPFER-CPBCJTHFSA-N 454.607 6.213 30 1 JKEF endogenous,in-man CCCCCCOC[C@@]12C[C@@]34[C@@H](CC[C@]3(C)C4(Cl)Cl)[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O 100882927 IOLMUMVDSOPFIW-JTMQPJCRSA-N 497.503 6.436 30 1 JKEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(N(C)C)cc1 169331836 PYAFGMDQCGMELX-NAPYGBFWSA-N 480.605 5.082 30 1 JKEF CCCCCCOC[C@]12C[C@@]34[C@@H](CC[C@]3(C)C4(Cl)Cl)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 195281564 IOLMUMVDSOPFIW-RSJPEARMSA-N 497.503 6.436 30 1 JKEF N#Cc1c(F)cc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F 201220111 VJMCJPYZVZHUKD-UHFFFAOYSA-N 486.484 6.360 30 1 JKEF CNC(=O)c1c(N(C)C=O)ncn1C/C=C(/C)CC/C=C(/C)CCC/C(C)=C\C(=O)CC(C)C 211337782 BRGBNADJYSOXIE-NGIOPIEVSA-N 470.658 5.240 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]56CC[C@@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12 299807028 KYHMRXXFJAZYRF-QZDHPUAMSA-N 470.694 6.428 30 1 JKEF CCCOc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1Br 586914814 YGMOZZKMLGMWKA-HSZRJFAPSA-N 463.416 5.764 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2cc1Br 587150765 OUTRXRCVQQSDHP-OAHLLOKOSA-N 481.381 7.483 30 1 JKEF CCCc1nc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)nn1-c1ccccc1F 587155139 ASAKRFBCCXZYIV-UHFFFAOYSA-N 457.353 5.940 30 1 JKEF N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2cccc(Cl)c2)n1 587545111 GQZDICRYMJBAQM-GJZUVCINSA-N 471.900 5.526 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c([C@H](C)C#N)c2c1 587621584 WEXPMOCVKIAERX-OAHLLOKOSA-N 476.514 5.180 30 1 JKEF O=C(c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587626302 SOXYLXIGBXVJQR-UHFFFAOYSA-N 494.140 7.924 30 1 JKEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CC(F)(F)F 587710063 QGPHBODTLMRWNL-WYRIXSBYSA-N 458.297 5.260 30 1 JKEF Cc1cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccccc1F 587726002 HHMMMAZXVZUVBP-LFPIHBKWSA-N 470.361 5.826 30 1 JKEF C[C@H](NC(=O)OC(C)(C)C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882269 RZMTVBUIYKPBJL-INIZCTEOSA-N 461.389 5.290 30 1 JKEF O=C1/C(=C/c2ccc(Cl)cc2)[C@]2(c3ccccc31)c1cccc(F)c1CCN2[C@H]1CCSC1 962700832 KVOUMMBSJIMNRF-MCTMQBGZSA-N 476.016 6.366 30 1 JKEF COc1ccc(C=Nc2ccc([C@@]3(C)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)cc2)cc1 962952384 HOPLVBJBELFWEQ-HHHXNRCGSA-N 494.557 6.380 30 1 JKEF C/C(Nc1cc(Cl)cc(Cl)c1)=C1\C(=O)c2ccccc2[C@@]12NCCc1c2sc(C)c1C 963005609 FLMPENTYAVFRAJ-WDONWYDGSA-N 469.437 6.643 30 1 JKEF CN(Cc1ccccc1)c1ncc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)s1 963190559 NUDJFWXKXAPJAT-BDYUSTAISA-N 450.611 5.992 30 1 JKEF CCCN(C(=O)/C=C/C(=O)c1ccc(C)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 1857560772 WSLBLIIKNTWBOH-RSGAMAQESA-N 460.618 5.471 30 1 JKEF COC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@@]2(C)O[C@@H]2[C@H](C)[C@@H](OC)[C@@H](C)OC(C)=O)O1 1857759835 NPSNUKYKXLTUSI-QHCYMRRYSA-N 494.669 5.022 30 1 JKEF C=C(C)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356396689 SYVTXPULSBCSAB-LRAXSFNRSA-N 470.694 6.413 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]23C(C)=CC[C@]3(C)[C@H](C)C=C2C=C(C)C(=O)O2)[C@]1(C)CCC(=O)O 2356399937 KZXGQBBDMVLTOX-RRWCVFCKSA-N 464.646 7.156 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@H]1C3=CC[C@@]4(C=O)CC[C@](C)(C(=O)O)C[C@]4(C)[C@H]3CC[C@H]12 2356477509 YPWXJFDRGSSQOS-SFNBARIBSA-N 454.651 6.231 30 1 JKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C(C(=O)C[C@H]5C(C)(C)[C@H](O)CC[C@@]45C)[C@@]3(C)C[C@@H](O)[C@]12C 2356611481 YEUIANWBIIZWTM-PKJVFZLLSA-N 470.694 5.498 30 1 JKEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@@](C)(OC(=O)CCC)CCC=C(C)[C@H]1OC(=O)CCC 2356620798 FHDPDUADUMYWBP-MNJLIPDNSA-N 460.655 6.162 30 1 JKEF CC(C)CCC[C@]1(C)OC(=O)[C@]23C(=O)C=C4[C@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC[C@@H]13 2356799404 UKNWBUSBXKOBSF-GLENTTHCSA-N 470.694 6.253 30 1 JKEF Cn1c(O)c(C(=O)C=CC[C@@H](Nc2cc(Cl)ccc2Cl)c2ccccc2)c(=O)c2ccccc21 2356827702 IOOFTPBBBBOKLA-OAQYLSRUSA-N 493.390 6.533 30 1 JKEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 13760839 DIQYXUJHNSTDSW-NAADWKJOSA-N 453.066 6.671 30 1 JKEF Cc1cc(C)c(Nc2nc(C)ccc2S(=O)(=O)c2ccc(OCCCCC#N)cc2)c(C)c1 28568996 BFXPGUOWTAMDMA-UHFFFAOYSA-N 463.603 5.964 30 1 JKEF Cc1cc(OC/C=C\[C@H](C#Cc2ccccn2)c2ccc(Br)cc2)ccc1OCC(=O)O 28823266 BKKQLMVEJSFFIA-BBIZLLLXSA-N 492.369 5.386 30 1 JKEF CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C 36474566 WSRLLGZXYLPGQC-HTXNQAPBSA-N 474.056 5.373 30 1 JKEF CCCCCCCCCCCCC[C@@H]1C[C@@H](OC(C)=O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1 44138118 YIZCHFZJRZOMJL-STROYTFGSA-N 460.655 6.739 30 1 JKEF biogenic CCCOC(=O)[C@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 53254859 FEOSNNOOLPCQIR-IZLXSDGUSA-N 491.587 5.853 30 1 JKEF C[C@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2CCF)cc1)C(F)(F)F 64573574 CCRNRHWCUIODMV-QHCPKHFHSA-N 477.479 5.340 30 1 JKEF CCN(CC)CCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12 72109175 FGDUGEPLUCEJLP-UHFFFAOYSA-N 465.523 6.189 30 1 JKEF CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 72127782 VLJVSIPTYGANIN-YWCQBWSOSA-N 456.711 6.485 30 1 JKEF in-vitro CC(C)/C(Cl)=N/OC(NC(=O)Nc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F 73390521 QGYVDWPILQOUST-KALUYTGESA-N 474.616 6.161 30 1 JKEF COc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cc(C(F)(F)F)ccc2Cl)cc1 103914862 VLMFWUBLSLAMRD-JOCHJYFZSA-N 490.909 7.464 30 1 JKEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)cc1 104077168 GRCFKUBKKKQORE-FMJLLHRRSA-N 481.976 5.827 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1 104084953 GFMBTIQRRWBIBE-SUQOVUKSSA-N 459.658 6.308 30 1 JKEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@H](C(=O)O)c1ccc(F)cc1 113391142 XMXKRBXWDVMBTM-SANMLTNESA-N 482.471 5.013 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@]43C)[C@H]12 119396587 YTLCVRQYWKFDSE-JJNKDZJDSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CC1=C[C@@H]2/C=C\C[C@H](C)/C=C(/C)CC(=O)/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 169290735 ZWMGAOFPDWVLLV-LSRARRMGSA-N 496.651 5.650 30 1 JKEF Cc1cc2c(nc1C)CCCCN2C[C@@H](C)O/N=C\[C@@H](C)[C@@H](OCc1ccccc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c6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299849980 ZVNYIZUBJSCLCR-ZLYZMSFYSA-N 463.706 7.545 30 1 JKEF FC(F)(F)c1cc(Oc2ccc(-c3nc4c(C(F)(F)F)cccc4[nH]3)cc2)cc(C(F)(F)F)c1 587110347 ZYJPWHOQIRTGOO-UHFFFAOYSA-N 490.325 8.079 30 1 JKEF CCCCCCCCCCCC1=C(OC)[C@@]2(C=C(OC)C1=O)CC(=O)c1cc(C)cc(N)c1O2 587402686 GJUDFTYPUOEVJI-NDEPHWFRSA-N 469.622 6.216 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=Nc3ccc(N(C)C)cc3)c3ccccc32)N1 587753138 GDQSZEXQTLFORJ-XGCWNURASA-N 490.420 6.123 30 1 JKEF CCCCCCCCC[C@H](C)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963142563 QCDYVQVBNJYWTJ-CUNXSJBXSA-N 480.693 7.193 30 1 JKEF N#CCCCC[C@]1(c2ccc(Br)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195444 OTBAFDIEXDHNQT-IZLXSDGUSA-N 484.441 6.900 30 1 JKEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 963636071 OQAYWEITOFAZEE-BMIGLBTASA-N 467.372 5.702 30 1 JKEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)OCCc1ccc(CC)cn1)C3 1772610507 LKICECZGKYLSTK-RUZDIDTESA-N 491.584 5.692 30 1 JKEF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C#N)cc1 1857645695 PVSVGRCSLUMZQM-LOSJGSFVSA-N 453.586 6.085 30 1 JKEF CCCCCCCCCCCCCCCC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O 1911577793 HCYAWYVDZFJDEI-LVWGJNHUSA-N 467.650 7.279 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@]5(C=O)C=C(O)C(=O)C[C@@H]5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 2356341475 QAWXOOHAKZMNSS-YUIMKSPCSA-N 484.677 6.205 30 1 JKEF COc1cc2c(cc1O)CC#C[C@]1(CC[C@H](CC[C@@H]3CC[C@@H]4CC(=O)CC[C@H]4C3)C[C@H]1O)C(=O)CC2 2356369751 ZKIAEWLDPCELPN-ZQZZAOMNSA-N 492.656 5.175 30 1 JKEF C#C[C@H](O)CCCCCCCCCCCCC#CCCCCCCCCCC[C@@H](O)C#CC#CCO 2356439986 JHHBJXBRCPDUPB-JHOUSYSJSA-N 496.776 6.926 30 1 JKEF CC(C)C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)=NO 2356450021 GEJCWKLGRQGZKH-IADYSMEGSA-N 457.743 7.689 30 1 JKEF C=C[C@@](C)(CCC=C(C)CCC=C[C@H](O)C(=O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 2356524407 DCLWADPIKLDUHS-CUBQBAPOSA-N 470.606 5.390 30 1 JKEF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C(=C(C)C=CC=C(C)CCC=C(C)C)C(=O)C[C@H]32)C1(C)C 2356816949 DFRFSYVULCLOKG-MWHMXZDZSA-N 480.733 8.315 30 1 JKEF CC(=C[C@@H]1C(=O)C(C)=CC[C@@H]1C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C)C(=O)O 2356857445 SIRSSACTTVHOCY-STGHCEMSSA-N 480.645 5.886 30 1 JKEF COc1ccccc1C/N=C(\O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 4792735 FKFXFXHNPGCBSG-FTJBHMTQSA-N 453.542 5.254 30 1 JKEF C=C(C)[C@@H]1[C@@H](c2cc(CCNC)ccc2OC)C=C(C)C[C@H]1c1cc(CCNC)ccc1OC 13412123 WNNFFTZIDCFIRU-HRHHFINDSA-N 462.678 5.637 30 1 JKEF biogenic 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30 1 JKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C(O)=C/c2ccc(O)cc2O)c1O 299868517 RPPAIHCNOVFVON-OLIBUNOHSA-N 454.519 5.391 30 1 JKEF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587134757 ODLLJIRDEGSJRY-CMDGGOBGSA-N 497.345 6.700 30 1 JKEF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C#N)cc(Br)c2[nH]1 587141537 SGKQNLOTYJOKBH-KRWDZBQOSA-N 499.793 5.055 30 1 JKEF COc1cc2c3c(c1)O[C@H](c1ccc(OCc4ccccc4C#N)c(Br)c1)[C@@H](C2)C3=O 587414792 XJFMUWNUFPHREQ-UQBPGWFLSA-N 476.326 5.397 30 1 JKEF COc1ccc([C@@]2(c3ccc(C#N)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587736305 ZZBZMBZRGGAEJJ-OYLFLEFRSA-N 451.339 5.295 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N(c2ccccc2)c2ccccc2)c1 587881856 FBRLOPUKQCFQHC-UHFFFAOYSA-N 485.414 7.174 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)CC(c1ccccc1)c1ccccc1 587902845 QVCZJJFJPSQUIJ-UHFFFAOYSA-N 465.980 6.909 30 1 JKEF COc1ccc(-c2ccc(-c3nc4cc(C#N)cc(Br)c4[nH]3)c(O)c2)cc1OC 587927609 SPXKNSOLGMXHBD-UHFFFAOYSA-N 450.292 5.254 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)N(C)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 653792990 MMIKEXWMRFJVRE-DSBZJMBESA-N 483.737 7.061 30 1 JKEF N#CC[C@@]1(C2CCC2)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962569362 GGASNWKZKXXGFM-PDDLMNHVSA-N 493.563 5.251 30 1 JKEF O=C(C[C@]1(C(F)(F)F)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21)c1cccc(C(F)(F)F)c1 962732307 ZHMCZQXMZLGMAK-QAPCUYQASA-N 483.330 5.382 30 1 JKEF FC(F)C(F)(F)Oc1ccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962953832 KELXUQUXLBVGTQ-GOSISDBHSA-N 463.393 5.683 30 1 JKEF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccc(C#N)cc1)c1cccc(Cl)c1 963150067 QAKAZBQUIFCNRE-NBGIEHNGSA-N 495.988 5.206 30 1 JKEF Cn1cc([C@]2(c3ccc([N+](=O)[O-])cc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1C=O 963200047 ZUAXCMXDVGXXMS-URLMMPGGSA-N 476.536 5.161 30 1 JKEF COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)c(OC)c1 1772634903 CXNPEGVWKGACGI-XYOKQWHBSA-N 454.482 5.181 30 1 JKEF 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COC(=O)C1=CC[C@@H]2[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@H]1C=O 2356462849 HHSLOHOQYOPZSB-BZODFFILSA-N 458.639 5.511 30 1 JKEF O=C1C[C@H]2CC(=O)c3c(O)ccc4c3[C@@H]2C(=C2C=CC(=O)c3c(O)ccc-4c32)c2cccc(O)c21 2356540900 CGAKGJOUWCSJFA-MYODQAERSA-N 462.457 5.020 30 1 JKEF CCC(=O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@H](C)C[C@H](C)CC 2356554209 RCALENMNSKMKAZ-IABHXLCBSA-N 450.704 5.868 30 1 JKEF C=C1[C@H]2CCC3=C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1OC(C)=O 2356748587 JLSWPWUBFIKCCQ-HRZMIHIYSA-N 468.766 8.906 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@](C)(O)C=CC(=O)C(C)(C)O)[C@@]4(C)CC[C@@H]32)C1 2356807444 XTMVHQSXMHCTEB-ZRXWQUTISA-N 472.666 5.144 30 1 JKEF C#CCCCC(=CCl)CC=C(C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1nccs1)C(C)C 2356836957 LFMFFFFYZMXHNI-RTWAWAEBSA-N 462.059 5.210 30 1 JKEF N#Cc1ccc(NC(=O)Nc2ccc(Oc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1 1639634 NKTXGJQCHFJKQJ-UHFFFAOYSA-N 488.507 6.510 30 3 JKEF CC(C)(C)c1ccccc1SC1=C(O)O[C@](CCc2ccccc2)(c2ccccc2)CC1=O 27210172 GAKDJLGXKZRQKJ-LJAQVGFWSA-N 458.623 7.321 30 1 JKEF C=CCOC(=O)N1CC[C@H](CNCc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)C1 45231095 DLUQEXBGJGJCRX-HXUWFJFHSA-N 472.614 5.693 30 1 JKEF CCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1ccccc1OCC 49745918 HRUKRRWFGITMOJ-UHFFFAOYSA-N 498.664 6.810 30 1 JKEF COc1cc(/C=C/C(=O)C(=Cc2cccc(F)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 66077292 OQXZBFFAZBYYPH-JMQWPVDRSA-N 474.484 5.203 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 84672395 NIBNFSKXUCTRGP-SUXCAEKLSA-N 479.705 7.431 30 1 JKEF CCCCC[C@H](C[C@H](CC)CC1=C[CH+]N=C1)[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O 85624707 LFDGKTIDTJTYTQ-OKEQGEBHSA-O 484.657 6.400 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCOc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 98083007 NBTQMNKSAXPYAO-SANMLTNESA-N 457.605 8.173 30 1 JKEF C=C1CC[C@H]2CC=C(C#CC#CC[C@H]3O[C@@H]3CCCCCCC)O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C 100778869 YYGGQNGAVIATMP-YGUTWCPISA-N 462.718 7.983 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](O)C[C@]43C)[C@H]12 119319221 YTLCVRQYWKFDSE-VDQJFZJSSA-N 458.727 5.968 30 1 JKEF in-man C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 137672676 NFFSJSVTHTUDTE-XDVQXUJJSA-N 474.726 6.291 30 1 JKEF CC(C)=CCC[C@@]1(C)Oc2c(C(=O)/C=C/c3ccccc3)c(O)cc3c2[C@@H]2C[C@@](C)(CC[C@@H]21)O3 149544715 KBIUSJRYMLTVOW-ZFFBENFFSA-N 458.598 7.221 30 1 JKEF CCCCCCCCCCCCCCCC[C@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC 215428068 LREDRRZRDNXREO-GTYOFVGBSA-N 458.620 8.181 30 1 JKEF CSc1sc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919791 HPQJFAATYXKGIX-UHFFFAOYSA-N 490.857 5.483 30 1 JKEF Fc1c(F)c(F)c(/C=C/c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c(F)c1F 587135312 WUHVPWLFNRPCHB-OWOJBTEDSA-N 457.118 6.210 30 1 JKEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)cc(Br)c3[nH]1)[C@H]1CC=C[C@H]21 587272487 UIYPYADZVNBROX-NJSLBKSFSA-N 450.296 5.240 30 1 JKEF CCCCCCCCOc1ccc([C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587440582 HFDJIABMZKLZFK-MXBOTTGLSA-N 486.608 6.831 30 1 JKEF O=C(c1c(-c2ccc(OC(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587625474 CWWUOZWXWXCCON-UHFFFAOYSA-N 491.256 7.219 30 1 JKEF N#Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)cc1 587626263 SCHQOKHRNIXSOU-UHFFFAOYSA-N 450.260 6.489 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587729175 BUHMFXKGJTUIBP-VQEMNGCCSA-N 477.421 6.566 30 1 JKEF C=CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OC(C)C 587794026 OSIHWRGPLLETSE-CMJOXMDJSA-N 462.403 6.126 30 1 JKEF CCOC(=O)c1sc2cccc(F)c2c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895941 LMQMOHHWSBIRPR-UHFFFAOYSA-N 478.372 5.429 30 1 JKEF CCc1ccc(-n2c(-c3ccc(C#Cc4cc(Cl)ccc4OC)cc3)cc(C(=O)O)c2C)cc1 587906937 ZRLUXMGMMQMWGZ-UHFFFAOYSA-N 469.968 6.775 30 1 JKEF N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)cc(-c2ccccc2F)c1O 587934912 KGQZLWKMIZZSRC-UHFFFAOYSA-N 486.522 5.745 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 685935372 ZKBGKWZSOPPDSD-CGNPZMEUSA-N 474.726 7.001 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCC[C@]1(C(F)(F)F)NCCc2c(Cl)cc(Cl)cc21 963124558 RFGGRQKAAIJGTJ-DEOSSOPVSA-N 480.486 9.378 30 1 JKEF CC1=C[C@@]2(C(C(=O)O)=NN1c1ccccc1F)c1ccccc1CCN2[C@H](C#N)c1ccccc1 963195667 PKGHGLILYGVAGI-NAKRPHOHSA-N 466.516 5.009 30 1 JKEF C[C@@]1(c2ccc(-n3cccn3)c(Br)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963196710 QUDSULOITBIZAY-RRPNLBNLSA-N 483.413 6.021 30 1 JKEF COc1ccc(/C=C/C(=O)c2ccc(OCCCCOc3cccc4cccnc34)cc2)cc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c4ccco4)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C(C)(C)[C@H]12 2356669365 YQBLQMDCMBPFHH-KUDAIAHRSA-N 452.591 5.210 30 1 JKEF C=CCOC(=O)NCCCCCCCCCCCCCCCCOC(=O)c1c(O)oc(CO)c1O 4393515 IIPADWVWRZBWKO-UHFFFAOYSA-N 497.629 5.714 30 1 JKEF C/C(=N\O[C@H](c1cc2cc(OCc3ccc4ccccc4n3)ccc2s1)C1CCCCC1)C(=O)O 13557896 SYPKJOBLUOLSOD-MLEMOKSJSA-N 488.609 7.127 30 1 JKEF C/C(C[C@H](c1ccccc1)c1c(O)oc2ccccc2c1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13635103 IALFUBDCXMVSMN-UAHQCSBISA-N 488.456 5.325 30 1 JKEF N#Cc1cccc(-c2ccc(N(C(=O)Nc3cccc(Cl)c3)C3CCN(C4CCCC4)CC3)cc2)c1 13648080 NPHUHIPVCQOVTH-UHFFFAOYSA-N 499.058 7.324 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@@H](CC)C(=O)O)c2C#N)cc1 28897563 CYYGJEUXNUKLNE-QHCPKHFHSA-N 469.516 6.253 30 1 JKEF CO[C@H]1CC[C@]2(C)C3=C(C[C@]4(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC3)C(=O)C[C@H]2C1(C)C 38970179 XBYQIXXWXUWOEH-LBNVEQTCSA-N 468.722 7.325 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)ccc1Cl 40952961 QVJUEPFAOXBEGD-WAIKUNEKSA-N 456.369 5.918 30 1 JKEF CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)NC)c2)cc1CCC(=O)NC 44201808 NJYJWDRZENQXFP-UHFFFAOYSA-N 480.649 5.475 30 1 JKEF C=C1[C@@H]2[C@](C(=O)O)(CC[C@H]1C)CC[C@]13C[C@]21C=C[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]2CC[C@]13C 64527521 BHYFAPCVVRZAQZ-KYHYGKICSA-N 468.678 5.590 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@H](C)C(=O)OC 66251733 DVWMQGAGJCMGQF-GRJFGSRJSA-N 484.677 5.456 30 1 JKEF C=CCn1c(=O)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2ccc(Cl)cc21 84671473 FCLMAXUKXPVOSP-VWLOTQADSA-N 459.977 6.063 30 1 JKEF CCCCCC/C=C/CCCCCCC[C@@H](O)[C@H](CCCCCCCCCCCCCC)C(=O)O 85909683 YMVMCKYMVINFCX-PLVOAJHGSA-N 494.845 10.397 30 1 JKEF CC1(C)C(=O)C=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 95588667 YXEPIOPYEDGEEP-IITIDZKMSA-N 450.663 7.138 30 1 JKEF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CC#N)(c3ccccc3)CC2)cc1)C(F)(F)F 101390131 VXJGTBXOTCXIKG-AYRHNUGRSA-N 470.535 5.855 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 103889436 MTWVNWNJWYSGSO-JAHKOAHHSA-N 459.951 5.491 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 104076738 GKOOEZMKXZHYPF-NLQXVLKDSA-N 495.959 5.460 30 1 JKEF CCCCCCCCCCCCn1c(-c2ccc(C)cc2C)cs/c1=N\C(=O)c1ccccc1 207424840 HQBDDIIZRLWJAQ-KTMFPKCZSA-N 476.730 8.495 30 1 JKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587230732 MBUUGTNVWLFAHW-UHFFFAOYSA-N 461.369 6.146 30 1 JKEF CCCc1c(O)ccc2c1O[C@](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2=O 587461304 MCSCQYBHFCREBH-OAHLLOKOSA-N 466.340 6.317 30 1 JKEF COc1ccc([C@]2(c3ccc(CC#N)s3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587615691 XMNWOLZDIVMXHT-RPLLCQBOSA-N 469.518 5.434 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(C#N)cc2)(C(F)(F)F)N1 587705435 MOCSCICYTIIIEU-WYRIXSBYSA-N 455.249 5.025 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1 587711033 IWFHJVDHMRCOQC-ZKANADHPSA-N 456.199 6.249 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587798666 VBIHEDJUMGZZDN-RQYMNKHTSA-N 473.430 6.090 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C)c(Br)cc2[nH]1 587962136 AIXZACIXTDTYQU-IMFOHGGOSA-N 485.510 7.570 30 1 JKEF N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(N3CCN(c4ccccc4)CC3)ncnc12 653857026 MZQGJROBNUCMTG-UHFFFAOYSA-N 496.703 6.963 30 1 JKEF C=CCc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc(OC)c1OCCC 963189033 VNMBXTBRYOCQAV-FPOVZHCZSA-N 483.914 5.573 30 1 JKEF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccccc2C(F)(F)F)(C(F)(F)F)N1 963192932 PSRHPSCTKXNYOM-LRDDRELGSA-N 491.737 5.782 30 1 JKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3cnoc3C)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC 1772620046 YDAQRUOOPHUCFN-QHCPKHFHSA-N 476.529 5.081 30 1 JKEF O=C(C1=CC[C@@H](c2ccc(Br)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1 1857583930 CRFIMGYHOAFGBA-DFBJGRDBSA-N 476.395 6.284 30 1 JKEF O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)c(Cl)cc1Cl 1857611298 KGVYFBDJZTZLSL-FCDQGJHFSA-N 455.750 5.083 30 1 JKEF CC1(C)CC[C@]2(C(=O)NO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 1857620888 YSLQJTMLQXLMIE-FUAOEXFOSA-N 485.709 6.589 30 1 JKEF C[C@H](C=O)CCCCCC[C@H](C=Cc1ccccc1)CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1 2356368988 VBMWPYJJZLRWKQ-DMDYGQEQSA-N 450.623 6.721 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]([C@H](C)CO)[C@]4(CCC(=O)O4)C[C@H]3CC[C@]12C 2356405800 FEYZTTLDISZHJX-VOOKKNELSA-N 472.710 6.501 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]23C(=C)CC[C@]3(C)[C@@H](C)CC(=O)C=C(C)C(=O)O)[C@@]1(C)CCC(=O)OC 2356412206 KSQYNNHMMGGPFN-GZPQJPAVSA-N 496.688 6.847 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1C=C[C@@H]2C[C@H](CNc3ccccc3)C[C@@H]2C1 2356426549 DVZONIULOLVFTB-WQBNOXCYSA-N 458.690 6.088 30 1 JKEF CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3c3ccoc3)[C@]12C 2356455719 GDMYRVKWBYREMU-CBFRQFGDSA-N 452.591 5.210 30 1 JKEF CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)Cc1ccccc1)C[C@@H]1C(C)=CC(=O)[C@H](C(C)C)[C@H]1C=C2C 2356470331 WZJNOBQVVZZFSP-SJCIKVCUSA-N 464.602 5.212 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@H]([C@H](CCC=C(C)C)C(=O)OC)CC[C@]23C)[C@]1(C)CCC(=O)O 2356543937 WLNBAZSPDLAFHB-RFIWLSQXSA-N 484.721 7.748 30 1 JKEF CCCCCCC=CCCCCC[C@@H](CC(=O)O)C[C@]1(c2ccccc2)CCC2(CCCC2)C1 2356560681 ARRSQHCHTVHXGJ-GMCHKSTQSA-N 466.750 9.627 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H]([C@@H]4O[C@@H]4[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(O)[C@@H]5CC[C@@]43C)[C@H]2C1 2356671256 SCLOXXYBFCTROX-ZSADFQRJSA-N 474.682 5.026 30 1 JKEF C=CCCCCCCCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21 2356874056 YSBPQYJTWOLYDZ-IAPPQJPRSA-N 475.766 5.489 30 1 JKEF C=C(C)[C@@H](CC=C(C)C)Cc1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2 14585039 SKJJPIQKXFYOHM-INIZCTEOSA-N 462.542 6.338 30 1 JKEF biogenic Cc1cccc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)n1 14977411 AGOVQCJRUFATTM-UHFFFAOYSA-N 452.320 6.612 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)OC 40413671 LCXMNWRVOPYUAP-VMKFJFSKSA-N 488.753 6.849 30 1 JKEF Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#Cc5cccnc5)cnc(N)c34)cc2)c1 63298197 QJIVDCJIPGAKQZ-UHFFFAOYSA-N 475.577 6.293 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1C=C[C@H]2[C@@H]3CC[C@@H](Nc4ccccc4)[C@@H]3C[C@H]2C1 85544790 CNKLVGKFSPBVRP-CPJYYXGYSA-N 484.728 6.476 30 1 JKEF biogenic,in-vitro CCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O 95558790 LRKWCDZBCHVKQV-UHFFFAOYSA-O 468.614 5.599 30 1 JKEF C=CCOC(=O)/C=C(\C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] 103221554 BCHPUPZUWBSMJU-FMIVXFBMSA-N 485.798 5.849 30 1 JKEF O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1nc(F)c(C(F)(F)F)cc1Cl 103278720 JPKQRQOQMFCIJM-UHFFFAOYSA-N 483.083 6.125 30 1 JKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cc4ccccc4o2)[C@@]13C(=O)O 169330995 AXUUFLBOIUVZJC-MCTVRQIRSA-N 490.596 5.904 30 1 JKEF COCOc1cc(OC)c(C(=O)/C=C/c2ccc(OC)cc2F)c(OCOC)c1CC=C(C)C 218753564 BLHUYNHREATAGE-FMIVXFBMSA-N 474.525 5.213 30 1 JKEF C=C[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@H]1CCC(=O)OC 238757865 TVTWTRXKMRXZRG-XOABJNMSSA-N 456.755 8.597 30 1 JKEF CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299864561 MLZCNLXURPIRIF-GDLZYMKVSA-N 476.620 6.274 30 1 JKEF Cc1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2cc1C 586975618 GMKLUSXPHJQWLQ-UHFFFAOYSA-N 453.771 6.709 30 1 JKEF Fc1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2cc1F 586975797 JSQGHVDJHGCAFI-UHFFFAOYSA-N 461.697 6.370 30 1 JKEF CCC[C@@H](c1nc2cc(Cl)nc(C#N)c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199593 LEMZTIQZMPDRNC-QHCPKHFHSA-N 485.975 6.205 30 1 JKEF N#Cc1cc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c2cc1C(F)(F)F 587547509 LSHSDHWAYDHZDJ-REWPJTCUSA-N 450.372 5.467 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Cl)c(C#N)c2c1 587618492 SCAWTDMCUMRBQF-UHFFFAOYSA-N 482.905 5.078 30 1 JKEF CS(=O)(=O)c1c(-c2ccccc2C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626607 XXIYKICCJWCGPI-UHFFFAOYSA-N 475.332 6.295 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C1/CC[C@@H](c2cccc3ccccc23)C(=O)O1 587876477 GLBBQRWMZBFPLL-QYPXZJRQSA-N 478.375 5.813 30 1 JKEF CCOC(=O)c1nc(-c2ccccc2)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897638 NCMNFAHNMIZYGR-UHFFFAOYSA-N 473.381 5.004 30 1 JKEF COc1cc2c(cc1OC)[C@@](c1ccc(Br)cc1)(c1ccc(C#N)cc1)N(C)[C@H](C)C2 962622126 JFYNUARJENGADZ-QUGAMOGWSA-N 477.402 5.506 30 1 JKEF CCOC(=O)[C@]1(CC#N)CCN(Cc2ccccc2)C[C@@]12NCCc1cccc(-c3ccccc3)c12 962666878 SZYLPOYGKOOYSO-CONSDPRKSA-N 479.624 5.064 30 1 JKEF Cc1oc2ccc(OCc3ccccc3)cc2c1[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188701 KSFBUXKHEGBKFA-AFPLUKJUSA-N 498.626 7.707 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCCN1C[C@H](C)O[C@H](C)C1 1772596730 JASPEMSBYOCAKN-KFROPYDSSA-N 478.416 5.776 30 1 JKEF C=C(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 1857646048 OBFLQEDGXMQGSC-DDMYFLFCSA-N 456.711 6.629 30 1 JKEF COc1cc([C@H](CC=C(C)C)SC(=O)c2ccc(F)cc2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 1857749867 RYHDHXFQCXMTAX-LDCIMFMESA-N 484.549 5.740 30 1 JKEF CC(C)=CC[C@H](O)C(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@H](O)[C@@]1(C)CO 2356723558 MXUIOSVDOIQSRC-FGDDFAAOSA-N 470.694 5.688 30 1 JKEF CCC[C@H](C(=O)O)C1=C2O[C@H](C)[C@H](C)C(=O)C2=C(O)[C@](CCCCCC=C(C)C)(CC(C)C)C1=O 2356725070 HXGMLYVTDMPUTO-RCEMLTDKSA-N 488.665 6.709 30 1 JKEF CC1=C[C@]2(C=C([C@@H]3CC[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)C(=O)C=C[C@@]67C[C@]57CC[C@]34C)C(=O)N2)OC1=O 2356747345 LCURYGQDSSFHMK-TZXPAQATSA-N 475.629 5.026 30 1 JKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O 2356822536 FWPNSXVCYJWOKH-PYLMGZIPSA-N 466.662 6.224 30 1 JKEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@@]3(CO)CC[C@@]12C 2356849005 PKOWQNYKSIEPGA-BJBZCGCASA-N 456.711 7.235 30 1 JKEF CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@H]2[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]24C)[C@@H]3C1 263591886 WBMXMSJTGDKFQT-NYIPRMKZSA-N 470.694 5.896 30 3 JKEF C=CC(C)(C)c1cc(O)c2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O 15148349 CLXFLUDZZDAVOS-UHFFFAOYSA-N 464.558 6.250 30 1 JKEF endogenous,in-man CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc(C)cc2)[C@H]1C#Cc1ccccc1 26577313 ZPKVCNGXWOULFC-COHOHZFKSA-N 491.587 6.398 30 1 JKEF CN1CCC(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 28639432 PSKBKYZDYZDOOU-UHFFFAOYSA-N 479.649 6.024 30 1 JKEF COC(=O)n1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 40407960 JDRFPSKCRXFTCB-UHFFFAOYSA-N 452.579 6.491 30 1 JKEF CC1=NN(/C(C)=N\OC(=O)/C=C/c2ccccc2)[C@H](c2ccc(OCc3ccc(F)cc3)cc2)C1 40866928 PCLWMUQRQIEXMO-QJQNIANTSA-N 471.532 6.117 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COC(=O)CCCCC[n+]2ccsc2)C1 43366038 ANXWNDVKXKVIJB-RRPNLBNLSA-N 480.779 7.636 30 1 JKEF COC(=O)C[C@@H]1c2ccccc2N/C(=N\c2ccccc2)N1CCCCCNC(=O)OC(C)(C)C 49745845 BIOCZOLYBIUAMN-HSZRJFAPSA-N 480.609 5.401 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@]3(C)CC[C@H]([C@H](C)[C@H]4CC=C(C)C(=O)O4)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 71789481 NGLZULPDIREPQE-QOJZOCGNSA-N 482.705 7.334 30 1 JKEF CCCCCCCCNC(=O)CC1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 84672302 DXUPLBYMOPRDKK-LJEZLATKSA-N 467.650 6.758 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCC 86000333 QJKICUPQKNEBFJ-LOYHVIPDSA-N 454.824 9.891 30 1 JKEF endogenous,in-man C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C 95619508 RSYAFUAKPCXDDM-JMPPXCCLSA-N 454.695 7.010 30 1 JKEF endogenous,in-man C#CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 103190157 YPJZTZJGWLTHSA-ABODYXKQSA-N 494.760 7.181 30 1 JKEF CCSC1=N[C@@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H](c2ccccc2Cl)[C@@H]1C#N 169691892 FKSWTJGLQSNEBW-DLLGKBFGSA-N 472.941 5.540 30 1 JKEF CCCCCCCCCCC/C=C/C=C/CCCCCCCCCCCCCCCCCC 238762750 PBPZSKGVMQAVAL-WDTCPIHWSA-N 460.875 12.671 30 1 JKEF C=C1CC/C=C(/COC/C2=C/CCC(=C)[C@H]3CC(C)(C)[C@@H]3CC2=O)C(=O)C[C@@H]2[C@@H]1CC2(C)C 238779548 DVMLAMKRQMRWRG-WBGWVOHASA-N 450.663 6.799 30 1 JKEF C=C(C)[C@@H](C)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255200702 BPDZJMCTHRVRNC-NAMNZXRZSA-N 458.771 7.776 30 1 JKEF C=C(C(C)C)[C@@H](O)C[C@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255263929 RXQOOYBFLCBOHH-WXOFQSIBSA-N 472.754 6.357 30 1 JKEF CCCCCCCCOc1cc2nc(-c3c(CC)oc4ccccc34)[nH]c2cc1Br 586904737 YURMLUPPEBBJRR-UHFFFAOYSA-N 469.423 8.040 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2cc1Br 587132398 FFOSEJDCDCQEFV-UHFFFAOYSA-N 451.355 7.318 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602613 IXJSYXGDFLCKQJ-DZFZIENESA-N 498.619 6.625 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Br)c(C)c2[nH]1 587963153 OWQXDNITZNUQRQ-IMFOHGGOSA-N 485.510 7.570 30 1 JKEF CC(=O)N(C1=C(Cl)[C@]2(c3ccccc3C1=O)c1cccc(F)c1CCN2[C@H]1CCSC1)C1CC1 962694706 DVJDJKYNCAEPQW-XRHLQHRESA-N 497.035 5.091 30 1 JKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CC#N)(c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N1 962949662 QEWZGEDFHMWIRY-GTYOFVGBSA-N 463.625 7.339 30 1 JKEF CCCCCCCOc1ccc([C@]2(CCC(=O)O)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963108740 PMHFKANTWFEQJN-UFHPHHKVSA-N 453.598 6.304 30 1 JKEF CN1CCN(Cc2cccc([C@]3(C4CCC4)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c2)CC1 963193852 LZHHLZYFXHTIJN-JHOUSYSJSA-N 490.695 5.601 30 1 JKEF CC(=O)[C@@]12C[C@H]3C(C)(C)OC4=C(C(C)C)C(=O)[C@]5(CC[C@H]6C(C)(C)CCC[C@]67C[C@]15[C@@]43O7)C[C@H]2O 1857571307 XXZWCTRZKAWIKE-KERNGSKHSA-N 482.661 5.139 30 1 JKEF CC1=C[C@H](C[C@H](C)[C@@H]2CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4=O)OC1=O 2356343492 PUNXNTSNSVCCKV-WLELQNQBSA-N 466.662 6.382 30 1 JKEF C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@H](C)[C@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356398892 HKQWZECGIGYNRT-AACPAOLUSA-N 486.693 5.199 30 1 JKEF CC1=CC(=O)[C@]23CC[C@@H]4C(C)(C)CCC[C@@]45C[C@@]24[C@@H]1C[C@H]1C(C)(C)OC(=C(C(C)C)C3=O)[C@@]14O5 2356455108 HBIBHELUGMKMMU-UWQVQYBQSA-N 464.646 5.944 30 1 JKEF COc1c(O)c(C(=O)C=Cc2ccccc2)c2c(c1OC)C(=C(O)C=Cc1ccccc1)C(=O)O2 2356542476 SYJASFPLLHXQRX-UHFFFAOYSA-N 470.477 5.207 30 1 JKEF COC(=O)C1=CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]23COC(C)=O)[C@@H]1C=O 2356556437 ASDDNTIFAUVZTF-ZJBOKCNDSA-N 458.639 5.513 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC[C@H]([C@H](C)CC[C@]5(C(C)C)O[C@H]5C)[C@]4(C)CC[C@@H]32)C1 2356573373 LJKQQTBKGZVWLN-FHDVGRKASA-N 470.738 7.727 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356689258 CLQYBFXSSUULDU-NLJOOLNASA-N 454.739 8.531 30 1 JKEF C=C(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C 2356755278 WOZSKSVCEZVZCC-VPLWYFMCSA-N 472.710 5.291 30 1 JKEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OC(=O)NC(=O)Nc4ccccc4Cl)CC[C@]23C)C1 2356792933 GZAVKLHLRDXRRU-FROBLBDSSA-N 485.068 7.732 30 1 JKEF CC(C)=CCC[C@H](C)C1=C(O)C(=O)[C@]2(C)[C@H]3C(=O)[C@@]([C@@H](C)CCC=C(C)C)(C(=O)C(O)=C3C)[C@H]2C1=O 2356808116 YMBZAURIIJQQTD-PWMDOGQMSA-N 496.644 5.938 30 1 JKEF O=C(O)[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1 13862418 XHIUPZBXQZTGTG-MUUNZHRXSA-N 497.572 5.319 30 1 JKEF CCCCCCCC[C@@H](c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 14263822 RIYJULMTPHMTNI-SANMLTNESA-N 486.722 7.877 30 1 JKEF CCc1c(SC2=C(O)O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)sc2ccccc12 26149518 AFADAHDIMYWAFH-LJAQVGFWSA-N 486.658 7.801 30 1 JKEF COc1cccc([C@H]2c3c(ncn(-c4cccc(C#N)c4)c3=N)Oc3ccc4ccccc4c32)c1 38142910 KUDNLFVMHPGYMU-RUZDIDTESA-N 456.505 5.671 30 1 JKEF N#Cc1cnc2ccc(NS(=O)(=O)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1 40753805 JOTYJHPYNCTWBJ-UHFFFAOYSA-N 452.898 5.443 30 1 JKEF Clc1ccc(-c2csc(N/N=C/c3c[nH]nc3-c3ccc(Cl)cc3Cl)n2)c(Cl)c1 64559797 SFIVEEADSZLGRO-ZNLRHDTNSA-N 483.211 7.260 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCc1cc(O)c(C)c(OC)c1 85906974 LGKWNSHGSZBXLH-UHFFFAOYSA-N 460.787 10.464 30 1 JKEF N#Cc1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1 95582828 GPNRGOSTYSFIMC-UHFFFAOYSA-N 452.495 5.085 30 1 JKEF Cc1n([C@H](c2ccccc2)c2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc2ccccc2c1 95591055 NDOSZEGRUAHFDY-WJOKGBTCSA-N 457.553 6.504 30 1 JKEF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C/C(=N\O)[C@@]21C 95601540 AKXQNJLGPOJSFB-ASJXUMJKSA-N 461.643 5.606 30 1 JKEF C=C(C1=C(O)C(=O)N(c2ccc(-c3nc(C)no3)cc2)[C@H]1c1ccccc1OC(C)C)C(C)C 96176782 GLNAIXNMXBDFDD-DEOSSOPVSA-N 459.546 5.944 30 1 JKEF COc1ccc([C@@H]2CC(=NOC(=O)c3ccc(C)cc3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931356 YVXGYDHOPBAYHZ-MKPDMIMOSA-N 458.558 5.733 30 1 JKEF Cc1cc(C)cc(Oc2cc(Nc3ccc(C#N)cc3)[nH]c(=O)c2I)c1 103259676 USRCMTUESUYYLF-UHFFFAOYSA-N 457.271 5.004 30 1 JKEF CCOC(=O)[C@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCCc2ccccc2)[C@H]1C#Cc1ccccc1 169715365 QCSFTULKPNKTKB-NSOVKSMOSA-N 491.587 5.505 30 1 JKEF CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169724156 UVBZZXVKQPKWOZ-XOHYTFRVSA-N 480.612 5.279 30 1 JKEF C/C(=C\[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@@]21C)[C@@H](C)C(C)C 257486314 MRERMGPPCLQIPD-MLXQHHBRSA-N 458.683 5.210 30 1 JKEF endogenous,in-man C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)Cc4ccco4)[C@H]3C[C@@H]12 504796377 ZMOGVWVUKQZPKM-ROGUVOLOSA-N 479.617 5.613 30 1 JKEF biogenic O=C(O)c1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c1 586977565 YABZYECNEOAMDU-UHFFFAOYSA-N 469.726 5.790 30 1 JKEF COc1ccc(C(=O)c2ccccc2-c2nc3cc(C#N)cc(Br)c3[nH]2)cc1F 587144637 PARVFOVONAJHEH-UHFFFAOYSA-N 450.267 5.243 30 1 JKEF C=CCc1cccc2nc(-c3cc(I)ccc3I)[nH]c12 587178573 FWPLMMGLLMDBBD-UHFFFAOYSA-N 486.094 5.168 30 1 JKEF CCCCCCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2cc(C)cc(N)c2O1 587388123 WOOYWDRNEODDGN-WXVAWEFUSA-N 472.626 5.024 30 1 JKEF CCCCCCC[C@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587813254 NVOSAFSXDFYZIG-ONOMSOESSA-N 494.492 8.394 30 1 JKEF CCCCCCCCCCCC[C@@H]1CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587819018 GGMFJSBOSZZUSX-PIBDYAPNSA-N 452.496 8.039 30 1 JKEF CC(C)(C)c1cc(Br)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877467 LXLXKDKYHCYVCQ-UHFFFAOYSA-N 468.222 5.346 30 1 JKEF COC(OC)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 587880734 AEXDPRNODWAZLI-UHFFFAOYSA-N 498.406 5.574 30 1 JKEF CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1C#Cc1cc(Cl)ccc1OC 587899770 IVZOVWUKAKHOQM-UHFFFAOYSA-N 488.809 6.648 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c(C(=O)O)cc(-c3ccccc3)nc12 587911907 XAYWNLUZLIMMDX-UHFFFAOYSA-N 492.756 6.424 30 1 JKEF COc1ccc(Cl)cc1C#Cc1nc(I)cc2oc(C(C)(C)C)nc12 587917754 SATFJOZJIKNIEG-UHFFFAOYSA-N 466.706 5.187 30 1 JKEF N#Cc1cccc(OC(=O)N2CCC(c3nc(C4=NO[C@H](c5ccccc5)C4)cs3)CC2)c1 653845062 CCJPTUHRGOMHFX-QHCPKHFHSA-N 458.543 5.259 30 1 JKEF CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCc3cccc4ccccc34)cc21 653849274 ITOSIMOMLYNQCF-UHFFFAOYSA-N 474.648 6.597 30 1 JKEF Cn1cccc1CN1CCc2sccc2[C@]1(CCc1cccc(Cl)c1)c1ccccc1C#N 962370723 GRFCLNCNZNMIJQ-NDEPHWFRSA-N 472.057 6.546 30 1 JKEF COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(O)C(=O)[C@@]5(C)COC(=C45)C[C@@]3(C)[C@]1(C)CC2 1857573480 ZFTRKPSBQWYTSA-OKNBHYAUSA-N 494.672 6.306 30 1 JKEF Cc1ccc(/C=C/C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)[C@@H]3CSCN3[C@@]23C(=O)Nc2ccccc23)cc1 1911584094 UXCLHZOZZMCXHC-NNOOFYPHSA-N 480.633 5.522 30 1 JKEF CC1(C)O[C@@]23CC[C@H]1[C@](N)(CCO)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 2356351968 JJCSIGZGJVNARO-QQDDPBBVSA-N 477.689 5.125 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H](CCOC2CCCC2)CCC(C)C)c1 2356353652 BETQVVCMFWFSRH-AREMUKBSSA-N 498.748 8.441 30 1 JKEF CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(C)C 2356505092 QYJMQOSHGMQIFE-JBVSRTMNSA-N 482.705 6.730 30 1 JKEF CCCCCC[C@H](C)C(=O)C1=C(O)[C@]2(Oc3cc(O)c(C)c4c3[C@H](O[C@H](C)[C@H]4C)[C@H]2C)N(C)C1=O 2356551061 YSKWCQSQBCPRCU-ILFNLTJOSA-N 485.621 5.448 30 1 JKEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@H](OC(=O)[C@@H](C)CC)[C@@]21C 2356552879 GPVCYNCHZGERJR-LUVRGGJTSA-N 462.627 5.031 30 1 JKEF COc1nc(CC=C(C)CC(C)=CC(C)=C[C@H](C)[C@H](OC)[C@]2(C)O[C@@H]2C)c(C)c(O)c1OC 2356624092 QWYYUQJHVUAOGI-RVCLPZNQSA-N 459.627 5.713 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4[C@H](C(C)C)CC[C@@]4(C(=O)OC)CC[C@@]32C)[C@@]1(C)CCC#N 2356708534 SSMJLECJBRBDME-OFMRUVCSSA-N 467.738 7.957 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356784745 PYBAUUKSDJWXLJ-JJPINZPJSA-N 456.711 6.319 30 1 JKEF CC[C@H](O)CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3[C@@](C)(CC)CCC[C@]32C)[C@@H]2CC=C3C(=O)C=C[C@@H]3[C@@]21C 2356791538 IRQCQFYQVQJPQY-PFXSUBANSA-N 496.732 6.810 30 1 JKEF COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N2C(=O)c4ccccc4[C@@H]32)cc1OC 8756421 NSMMAJGXKKLWOT-SOKVYYICSA-N 452.510 5.232 30 1 JKEF biogenic N#CC(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)(c1ccccc1)c1ccccc1 13674261 JAUZNKYWTNLAFX-UHFFFAOYSA-N 489.457 6.023 30 1 JKEF N#C[C@]1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2COc2ccccc21 13802003 YKFWLTHKZUBSHE-MUUNZHRXSA-N 473.016 5.806 30 1 JKEF COc1cc2ncc(C#N)c(Nc3ccc(I)cc3Cl)c2cc1OC 13862212 JPUKWDCIYLFSOA-UHFFFAOYSA-N 465.678 5.125 30 1 JKEF COc1ccc(C(=O)ON(C(=O)c2ccccc2)c2ccc(C(=O)c3ccccc3)cc2)cc1OC 58592340 DTODQMKOKMFYKJ-UHFFFAOYSA-N 481.504 5.354 30 1 JKEF FC1(F)N2[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)[C@@]2(F)C(F)(F)C(F)(F)C1(F)F 64624428 UIOCPFVEDHPJES-JGVFFNPUSA-N 495.079 5.614 30 1 JKEF in-vitro C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc(C#N)cc2)C1 82159596 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C=C1[C@H](O)CC[C@]2(C)[C@@H]1C[C@]1(O)C(=O)CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]3(C)CC[C@]24O[C@]341 2356802639 SMXYJBQGYKOMBY-GBACOWCRSA-N 458.683 5.450 30 1 JKEF C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCCC3)C=C2C1=O 13817285 KDPREXICNXNCRZ-SANMLTNESA-N 451.588 5.192 30 3 JKEF C=C(C)[C@@H](C)c1c(O)cc(O)c2cc(-c3c(CC=C(C)C)c(O)cc(O)c3CC=C(C)C)oc12 13373290 FXYWXNUFDCZTIM-GOSISDBHSA-N 462.586 7.619 30 1 JKEF biogenic C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13472971 CKIOTOMZKGPZHH-SQOVJYTMSA-N 472.610 5.297 30 1 JKEF Cn1cncc1CN(Cc1cccc(Cl)c1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13489062 UECDXBYNFSLTKG-UHFFFAOYSA-N 462.984 6.972 30 1 JKEF CN(C)CCC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27096087 ACSASUOBKIUETQ-WLZXMFKKSA-N 491.941 5.382 30 1 JKEF O=C(O)/C=N/O[C@@H](c1cccc(-c2ccccc2OCc2ccc3ccccc3n2)c1)C1CCCCC1 27748098 YHBSDKDGCPWRII-AUOUSCGPSA-N 494.591 7.189 30 1 JKEF O=C(Nc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@]45C3=CC(=O)c3ccccc35)cc2c1)c1cc2ccccc2[nH]1 28221522 ZCFROPHJNRPKBN-RQZFFVEVSA-N 498.542 5.395 30 1 JKEF CCCCCCCCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)O[C@@H](C)[C@@H](C)O)CN(C)[C@@H]1C2 42784514 BTTWRGOABPRCMN-PIPAXWFJSA-N 454.655 5.274 30 1 JKEF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc3)C(=O)[C@@H]12 45302782 AQMUICJXCCWPKG-OMOANLIOSA-N 455.599 5.171 30 1 JKEF CC(C)=CCO/N=C1\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2cc(OCCCc3ccccc3)ccc21 64559573 RSVCWJZXKGQJPT-OKFOOLMBSA-N 489.656 6.938 30 1 JKEF COc1ccc(/C=C/C(=O)c2c(OCc3ccccc3)cc(OC)c(OC)c2OC)cc1OC 84651958 KCMSBQZAMSHIEA-ACCUITESSA-N 464.514 5.205 30 1 JKEF NC1=C(C(=O)c2c[nH]c3ccc(Br)cc23)[C@H](c2cccnc2)c2c(ccc3ccccc23)O1 84688227 RATXGCOGTQTWNS-HSZRJFAPSA-N 496.364 6.056 30 1 JKEF COc1ccc([C@@H]2CC(=NOC(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 96931399 YXBGFOOKAZSLAS-UIOOFZCWSA-N 489.528 5.333 30 1 JKEF CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)[C@@H](O)C[C@@]5(C)CC[C@]43C)[C@@]2(C)CC[C@H]1O 100778024 HFTWTHSIMCSLFQ-NIOLKMTOSA-N 486.693 5.383 30 1 JKEF endogenous,in-man N#Cc1c(-c2ccccc2C(F)(F)F)nc(SCc2ccc(OC(F)(F)F)cc2)[nH]c1=O 103221627 SNFWCJIVWUVRNO-UHFFFAOYSA-N 471.382 5.518 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 104010782 AIADUCINHLMYSU-QMADRPKESA-N 453.560 5.235 30 1 JKEF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(Cl)[S@](=O)Cc1ccccc1 118922604 CGMUPAJSFKMBRI-HGKQUTOQSA-N 457.035 5.357 30 1 JKEF C/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccc1-c1ccccc1 169716336 GFEXRQZCSSEGCM-MTDXEUNCSA-N 460.555 5.219 30 1 JKEF C[C@H](CC[C@@H]1O[C@@]1(C)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 255205422 DDRCMNMGPGTECR-LGKLTMGLSA-N 456.711 6.439 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@]2(C(C)C)O[C@@H]2C)C1 255226427 LJKQQTBKGZVWLN-HVMPVLGDSA-N 470.738 7.727 30 1 JKEF CCCCCCCCOc1cc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2cc1Br 586906342 LFHHTEFZHLYWQY-RCCKNPSSSA-N 469.379 6.733 30 1 JKEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)c3nc4ccc(O)c5c4c(c3C[C@@H]12)-c1ccccc1C5=O 586990690 NUWIQHSWKFWNMY-SOUARLDTSA-N 489.615 6.697 30 1 JKEF CCCCCCCCOc1cc2nc(Cc3c(F)cncc3Cl)[nH]c2cc1Br 587175392 CSTMBXYKEFUVIA-UHFFFAOYSA-N 468.798 6.843 30 1 JKEF COc1cc2c3c(c1)O[C@](C)([C@H]1CC[C@H]4[C@@H]5C=CC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587448045 YDIDDCVUGXKGBH-SDGNPNSUSA-N 472.625 6.125 30 1 JKEF CC[C@@H](C)c1ccc2[nH]c(-c3cccs3)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c2c1 587641277 MCECRWNGNSDVNI-SNVBAGLBSA-N 451.407 7.426 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C(F)(F)F)cc2C(F)(F)F)N1 587712365 PBARRYXIRKIGJE-XYZCENFISA-N 470.226 6.424 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587960140 OEGUJOHDTICNBZ-KTKRTIGZSA-N 490.754 8.560 30 1 JKEF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(F)cc2OC(F)(F)F)N1 963181170 NXKQFVOEZQFXBB-UKRRQHHQSA-N 457.729 5.085 30 1 JKEF COc1cccc([C@@]2(c3ccc(Cl)cc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963186015 FLQBIHREKPWUCA-KYJUHHDHSA-N 464.996 6.763 30 1 JKEF CCc1ccc([C@@]2(c3ccc(OC(C)=O)cc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963187695 JCMWDCMYVJMYBT-CZNDPXEESA-N 486.615 6.589 30 1 JKEF CC(=O)Oc1ccccc1[C@]1(C(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195921 PNKSJVXPBXQUCU-NOZRDPDXSA-N 450.460 5.541 30 1 JKEF Cc1ccc(Sc2c([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)c3ccccc3n2C)cc1 963202929 IUWULWHTODFVQW-BHYZAODMSA-N 499.683 7.850 30 1 JKEF CCC(C)(C)[C@]1(c2ccccc2C#N)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963854271 MXZNYGLBCAUYNO-MNNSJKJDSA-N 476.617 6.183 30 1 JKEF O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1c(O)cccc1F 1857567182 QNZODZKUNDXRMR-UHFFFAOYSA-N 459.317 6.614 30 1 JKEF COc1ccc(C(=O)/C=C/c2cc3c([nH]c4ccccc43)c(-c3ccc(F)c(OC)c3)n2)cc1 1857766232 ACUVQBBLHWCOHG-GXDHUFHOSA-N 452.485 6.436 30 1 JKEF FC1(F)CCC(N=c2cc(NC3CCC(F)(F)CC3)nc(-c3cncc(C(F)(F)F)n3)[nH]2)CC1 1857768306 UGJNNXSKMGDBMZ-UHFFFAOYSA-N 492.443 5.354 30 1 JKEF Cc1c(NC(=O)c2cccc(C#N)c2)ccc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C 1857769951 HQKLWNNRWVVUSC-UHFFFAOYSA-N 468.601 5.507 30 1 JKEF CC(C)CC[C@H]1C[C@H]2C[C@H](Cc3ccc(O)cc3CC#C[C@@H]3[C@@]24CC[C@@H](C(C)(C)O4)[C@]3(N)CCO)C1 2356351476 YAOFDUZYWJCRLS-XOWZERDISA-N 493.732 5.617 30 1 JKEF CC(C)=CC(=O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 2356399305 RWTYEJPLFNVDNC-XPKUDYROSA-N 472.710 5.456 30 1 JKEF CC(C)[C@@H]1O[C@@H]1C[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356445570 FSFWMDIIVBHWOY-PMZMFSKUSA-N 456.711 6.415 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@H]5CC[C@@]43C)[C@H]12 2356605206 XROBZOZQCIQCRT-VWZBQOJASA-N 486.693 5.239 30 1 JKEF 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6.747 30 1 JKEF COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCO 40943325 JHSZPNHCJKIYES-HWKANZROSA-N 492.004 5.792 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1C(=O)C[C@]1(C)[C@@H]2CC[C@H]2[C@@H]3[C@H]4[C@@H](C[C@]3(C)CC[C@]21C)OC(=O)[C@@]41CO1 42834479 IUHZXPYTKHFUND-JWAQLJLISA-N 482.661 5.140 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)[C@H](C)C(C)C 85972925 UIFMMGCTTVOBLD-CZNDPXEESA-N 464.907 12.687 30 1 JKEF endogenous,in-man CC1=C(O)C(=O)C=C2[C@@H]3CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@@]21C 95919249 GWXSHQWMMUKHDX-IDTHLAMLSA-N 454.651 6.858 30 1 JKEF biogenic,in-vitro C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1 169343030 KDOUBWVJMKAFNV-SFTDATJTSA-N 481.843 5.243 30 1 JKEF C#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCC/C=C\C#CC(=O)O 205165645 GQTINRSAAWYFKQ-PJJOJYBGSA-N 468.722 8.149 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@@H]12 255208632 DZDCMPPRBYCVKH-JTDPMMLHSA-N 458.727 5.966 30 1 JKEF O=C(O)c1cc(F)cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586976411 PVHACIBVWUXCSS-UHFFFAOYSA-N 487.716 5.929 30 1 JKEF CCC[C@@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199820 PYSSQPNAJZWTJR-MHZLTWQESA-N 475.552 6.028 30 1 JKEF Cc1cccc2c3c(ccc12)C1=C(C(=O)[C@@]32CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H](C)CO1 587535878 OZPSGCOEPXEHFD-NOVUIFNWSA-N 450.534 5.848 30 1 JKEF C#CCOc1c(Cl)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587680625 UMBJQUQWLZMWSP-MLCYQJTMSA-N 487.594 5.640 30 1 JKEF C=CCOc1c(Br)cc(Br)cc1C#Cc1cc(Cl)ccc1OC 587900530 RSWPKZODOVXLBA-UHFFFAOYSA-N 456.561 5.838 30 1 JKEF Cc1ccc(-c2cc(-c3ccc(-n4c(-c5ccco5)nc5ccccc5c4=O)cc3)nc(N)c2C#N)cc1 653912874 LNUAXOVIAULIFT-UHFFFAOYSA-N 495.542 6.137 30 1 JKEF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CCc2cc(F)c(F)c(F)c2)(C2CC2)N1 962699985 FDOVQBQBPYJAQG-NQIIRXRSSA-N 461.377 5.099 30 1 JKEF N#Cc1ccc([C@@]2(CCc3cccc(F)c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962767755 QSVQQUQTIGCRIY-UKILVPOCSA-N 452.451 5.219 30 1 JKEF CCCCCCC(=O)Oc1ccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963195605 PCYWKBIUWNIURD-PQHLKRTFSA-N 452.598 6.775 30 1 JKEF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1 963198426 VBIYYZBPGKRNBC-MXBOTTGLSA-N 472.544 5.366 30 1 JKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@@H]1O[C@@]1(c1ccc(Br)cc1)C3=O 1857559063 FCPHBMPSRIUCCY-DQEYMECFSA-N 460.327 5.811 30 1 JKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Br)cc3)c(-c3ccc(F)c(F)c3)n2)cc1 1857651878 LFXQJGXFFMMSCD-KKMKTNMSSA-N 497.299 5.724 30 1 JKEF CC1=CC2=C[C@H](C)C[C@@]23OC(=C(C)C3=O)CC(C)(C)C(c2ccc(C(F)(F)F)cc2)=CC1=O 1857742416 HOTXTAPRMCVGAU-QWXGXRTQSA-N 456.504 6.612 30 1 JKEF CCC[C@H](CO)CC[C@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)CC1=O 2356362192 CLJUMXRUCAVRED-SYVJQLTCSA-N 476.613 5.206 30 1 JKEF C[C@@]12CCC[C@H]3C[C@@]4(O1)[C@H]1C[C@@H](Cc5ccc(O)cc5CC#C[C@@H]4[C@H](N)[C@H]32)CC2(CCCC2)C1 2356364337 VWJXZVBZSUAZPR-QZPWGVTGSA-N 459.674 5.762 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C(=O)O)C(C)C 2356424760 USSDQXGQYYMDBU-JCLMDTBRSA-N 468.722 7.688 30 1 JKEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@@H]1OC(=O)C=Cc1ccccc1 2356463626 GZKHYVJXWLTZOY-RTEMWEOMSA-N 464.602 5.390 30 1 JKEF CC(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2356504925 KMCRGXMZSJGANR-BVFHMAQHSA-N 456.711 7.544 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1 2356543001 IXWGHMMOEFOOFA-DFJWBCJRSA-N 466.662 6.866 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C)C(C)C 2356618429 SBZFZCQHEBJUDP-UMVHAWAESA-N 472.710 6.067 30 1 JKEF C[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(C)C[C@H]2O[C@]21C 2356645663 ZHBSMFWWAZGXHE-BKHJPITRSA-N 458.727 6.207 30 1 JKEF 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CCC#CCOC(=O)[C@@H](NC(=O)c1coc(-c2ccc(OCCCCCC)cc2)n1)C(C)C 82070273 SIGORCMBILFGIF-QHCPKHFHSA-N 454.567 5.012 30 1 JKEF Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1 96273718 RSVRJXDRUUJGOO-MMZFVREHSA-N 466.537 5.459 30 1 JKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1 103544766 BFGNZTWQKVWDFR-MKSGLBSVSA-N 461.558 5.395 30 1 JKEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 104088367 ULPJOOOPXCEJPQ-VGEXVLIFSA-N 451.544 5.300 30 1 JKEF C=C1C=Cc2cc(COC(=O)CCCCCCCCCCCCCCCCC)ccc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c1ccc(-c2ccccc2)cc1 299863843 LQZFWOAIOKRKEK-MHZLTWQESA-N 473.613 5.927 30 1 JKEF C[C@]1([C@@H](C#N)c2cccc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325184 XCEOGLNKQZGAQS-BGWNEDDSSA-N 466.306 5.719 30 1 JKEF CN(C)c1ccc(/C=C/C(=O)/C(CNc2ccc(F)cc2)=C(O)/C=C/c2ccc(N(C)C)cc2)cc1 653726157 MTPZVNOMMWYWFO-PSHTXGNGSA-N 485.603 6.178 30 1 JKEF N#CCNC(=O)[C@H](Cc1cccc(-c2ccccc2)c1)NC(=O)c1ccc(-c2ccccc2)cc1 653888079 VXVZNAONGYYQJK-NDEPHWFRSA-N 459.549 5.001 30 1 JKEF CCc1ccc([C@@H](C#N)C[C@]2(c3ccc(Cl)c(Cl)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962901960 UURSQRPMVDOGHL-BNAYCWRJSA-N 497.397 6.235 30 1 JKEF COc1ccc(N/C(C)=C2\C(=O)c3ccccc3[C@]23NCCc2c(Cl)cc(Cl)cc23)cn1 963102603 DLGZQIMWFZQXGQ-AQIZGWBQSA-N 466.368 5.369 30 1 JKEF CCCCc1ccc([C@]2(c3ccnc(C)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 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95583979 SZRDNNMSNNKJLB-UHFFFAOYSA-N 492.582 5.457 30 1 JKEF COCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 96176615 NOGPKLZEWPDZMP-DEOSSOPVSA-N 477.582 5.831 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc4[nH]cnc4c2)[C@@]13C(=O)O 101477742 RAQQIFMHMBVVQW-AVTDHKSRSA-N 490.600 5.034 30 1 JKEF O=C1C=C(NCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)c2ncccc21 103234350 OOSUXESZMUARCD-UHFFFAOYSA-N 490.559 5.335 30 1 JKEF CC1(C)CCC2=C(C1=O)C(c1c[nH]c3cc(Br)ccc13)C1=C(CCC(C)(C)C1=O)N2 103267280 MNZVRJKXKNYHPF-UHFFFAOYSA-N 467.407 5.904 30 1 JKEF COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(O)c(OC)c2)cc1 104075479 GNWXSPMWLLRFFC-HDTVGXICSA-N 477.557 5.597 30 1 JKEF C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 169351767 TUGLCXDNPZXHHN-ZMRSBPIZSA-N 471.663 5.080 30 1 JKEF CCOC(=O)[C@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCc2cccc(C)c2)[C@H]1C#Cc1ccccc1 169715359 ZJSQCPNTYKBCFW-NSOVKSMOSA-N 491.587 5.771 30 1 JKEF O=C(OC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccc(F)cc1 299811153 HNJGFVRMNKDWGA-UAPYVXQJSA-N 488.942 6.943 30 1 JKEF O=[N+]([O-])c1cc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c2cc1F 587112323 SWYJWAKKRAHRRG-UHFFFAOYSA-N 469.316 6.982 30 1 JKEF Fc1cc(C(F)(F)F)c2[nH]c(-c3ccc(C(F)(F)F)cc3I)nc2c1 587178938 OYBZQZAJRMFXOE-UHFFFAOYSA-N 474.117 6.011 30 1 JKEF COc1cc2c3c(c1)O[C@](C)([C@@H]1CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@@]41C)[C@@H](C2)C3=O 587447840 WBCCXLJESKEDBQ-VZBQVCMXSA-N 474.641 6.349 30 1 JKEF CCCCCCCS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587606391 HOKZMDHMEJQCLY-SQHAQQRYSA-N 480.582 5.839 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(CC#N)s2)(c2ccccc2F)N1 587724879 AAXIDQVDQKXBDU-DMZKTXOQSA-N 459.359 5.681 30 1 JKEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 587860890 IKHUVTOLJJYSQS-UHFFFAOYSA-N 482.359 6.182 30 1 JKEF N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)ccc1OCCc1ccccc1 587935114 MOCFBDSLWSJSLM-UHFFFAOYSA-N 496.586 5.854 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc3ccccc3cc2[nH]1 587960806 QONKQYIVXBICKQ-KTKRTIGZSA-N 460.750 10.466 30 1 JKEF COc1cccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccccc4)nc4ccccc34)c2)c1 653836247 UNYJKZPWIOPGDG-ISLYRVAYSA-N 457.533 6.945 30 1 JKEF CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2cc(C)cc(C)c2)C(=O)c2ccccc2C1=O 1772633823 FNTCPIKQMDHMPZ-SBBWZTRSSA-N 480.692 9.031 30 1 JKEF COc1cccc([C@@H]2c3c(ccc4ccccc34)OC(=NBr)[C@]2(Br)C#N)c1 1857600127 OQQJVZKSGXQSQJ-CTNGQTDRSA-N 486.163 5.738 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 1857632536 HXWLKAXCQLXHML-JWWFTRONSA-N 472.710 6.062 30 1 JKEF Cc1n([C@H](c2ccccc2)c2cc3ccccc3oc2=O)c2ccccc2[n+]1CC(=O)c1ccccc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c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)[C](C)C=C1 2356857318 REJBIHAACVCXAQ-UHFFFAOYSA-N 454.894 5.690 30 1 JKEF COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1OC 6040808 VKZSCDXXGOZHPA-UGZGSORHSA-N 478.629 6.161 30 1 JKEF C=C1CC[C@H]2[C@@H]([C@H]3[C@H]1CC[C@@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 34208691 IEWHEHWXBLPFER-ZURGHKSXSA-N 454.607 6.213 30 1 JKEF in-man CCCCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1 34801594 YGMWKTPSQYSKCR-UHFFFAOYSA-N 454.596 5.468 30 1 JKEF C=C(CO)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 42891405 KLNFSIALEXSFON-ZZZYEPHESA-N 486.693 5.241 30 1 JKEF CCCCCCCCCCCCC(=O)/C=C1\[C@@H](O)[C@@H](C(=O)OC)[C@H](CC)N1Cc1ccccc1 43524278 QHOWTIFZDFDLPJ-RTYZTCJOSA-N 471.682 6.195 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(OC)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 49867275 BUMOIAUTTYMNSS-JOQCCHAVSA-N 496.732 7.136 30 1 JKEF CCCCCCCCCCCCO[C@@H]1[C@H](COCCN2CCCC2)O[C@H]2OC(C)(C)O[C@@H]21 73332231 WEGNROODOZCARP-LIONHTAISA-N 455.680 5.281 30 1 JKEF CC[C@@H](C)NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc(C#N)cc1 82217264 FPYDBLGEKTUFKY-OAHLLOKOSA-N 453.468 5.174 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(OC)cc1 82231075 SRJTZKVYTUDVTA-UIMBIFQWSA-N 467.562 5.024 30 1 JKEF CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc3c(c2)=C[CH+]N=3)c1 85629900 VDGNDZZUNLFKTO-VOTSOKGWSA-O 496.627 5.600 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCCC 85661569 PQOVJTQCPQRHKK-ACHIHNKUSA-N 482.878 10.671 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1[C@H](O)C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 96909631 BHXUQUVZAXCOSL-UDPNJVCISA-N 486.693 6.631 30 1 JKEF COc1ccc(CSC2=C(SCc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1 96933825 QRTOPJGXZHTYCX-UHFFFAOYSA-N 462.592 6.161 30 1 JKEF CCCCCCCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O 100971538 HXRQBOVMSBGQRE-UPVQGACJSA-N 456.664 6.093 30 1 JKEF O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3ccc(Oc4ccccc4)cc3)n1)CC2 113843421 UDMIWZGBPBCLLM-QFIPXVFZSA-N 452.514 5.024 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@H](C)CCCCCC 136836771 RGEACQPFWDXJAF-GPOMZPHUSA-N 492.961 13.611 30 1 JKEF CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]21C 169356144 QGWDYPREORDRIT-FFFPXUGPSA-N 468.678 6.621 30 1 JKEF CC(C)NC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721300 AHANRVPTDMPJAT-IJVBRLQXSA-N 494.639 5.667 30 1 JKEF CC(C)=C/C=C/C(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 238730752 YRLHVYMPSHHPDQ-DUOIUPQHSA-N 470.694 6.277 30 1 JKEF C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)OC(=O)CCCCCCC/C=C\CCCCCCCC)C[C@@H]12 238736767 XJGOAQWRSPKFET-GKYJSWRJSA-N 486.825 10.508 30 1 JKEF C=CC[C@@H]1C(=O)N2[C@H](C[C@H](C)[C@@H]2c2ccccc2)[C@H](CC=C)C(=O)N2[C@@H]1C[C@H](C)[C@@H]2c1ccccc1 254019948 ZXRPTIPJKVCDRP-XAOMMOPXSA-N 482.668 6.341 30 1 JKEF C=C1CC[C@@H]2CC=C(C#CC#CC[C@@H]3O[C@@H]3CCCCCCC)O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C 257734912 YYGGQNGAVIATMP-XVXDFICASA-N 462.718 7.983 30 1 JKEF endogenous,in-man O=C1C=C(N(Cc2cn(Cc3ccccc3)nn2)c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21 299838728 QWSQVWKGQXXCFD-UHFFFAOYSA-N 488.469 5.315 30 1 JKEF O=C1C[C@H](c2c(Cl)ccc(N3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl 473122987 KDFUJHCXPUSQRP-CYBMUJFWSA-N 484.832 6.492 30 1 JKEF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587134758 ODLLJIRDEGSJRY-HJWRWDBZSA-N 497.345 6.700 30 1 JKEF N[C@@H](Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)c1ccc(Br)cc1F 587143052 UJYBBPFSDGCUBD-LBPRGKRZSA-N 470.186 5.745 30 1 JKEF COc1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)cc(C(F)(F)F)c4[nH]3)c(F)c2)c(F)c1 587152473 OESSVKZWMLEZJN-UHFFFAOYSA-N 472.335 7.221 30 1 JKEF N#Cc1ccc2c(C(=O)c3cnn4c(C(F)(F)F)cc(-c5cccc6ccccc56)nc34)coc2c1 587277958 JLIIXNAOBLILTQ-UHFFFAOYSA-N 482.421 6.417 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nc2c(s1)C(=O)CCC2 587898357 GQSPYQITQOVNGY-UHFFFAOYSA-N 469.393 5.346 30 1 JKEF COc1ccc2c(c1)[C@@](CC#N)(c1ccc(I)c(F)c1F)N(C(C)C)CC2 962092184 PGEJHECDCABMJX-OAQYLSRUSA-N 482.312 5.002 30 1 JKEF N#CC[C@]1(c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c2ccsc2CCN1Cc1ccco1 962706627 NDHDBPZTPUXXIE-SANMLTNESA-N 494.538 7.368 30 1 JKEF CC(=O)c1ccc(N/C=C2/C(=O)c3ccccc3[C@]23c2ccc(F)cc2C[C@H]2CCCN23)cc1 963116303 WKGHPFKGWZYIAP-ZFDALXRGSA-N 452.529 5.485 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCC(=O)O)c1cccc(Cl)c1Cl 963183170 AQTCOBNRMWBKNK-OZXSUGGESA-N 465.380 6.225 30 1 JKEF CN1CCc2c(Br)cccc2[C@@]1(C[C@@H](C#N)c1ccc(F)cc1)c1ccc(Cl)cc1 963269010 CZKBVWKGYVKDTL-AVRWGWEMSA-N 483.812 6.671 30 1 JKEF C=C(C)Cc1c(C)nc(SC[C@]2(C(C)(C)C)N[C@H](C)Cc3c(OC)ccc(OC)c32)nc1O 963636737 RWIXCBSCCPVISB-DXPJPUQTSA-N 471.667 5.194 30 1 JKEF Cc1cc(C(=O)Nc2ccccc2B2OC(C)(C)C(C)(C)O2)ccc1Oc1ccc(C(F)(F)F)cn1 1772643056 YOKUNBRTAMJGNJ-UHFFFAOYSA-N 498.310 5.753 30 1 JKEF CCCCCCCC(=O)N1CC[C@]2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)[C@H]12 1857570809 SHVUYNZYZWSKSG-HEVIKAOCSA-N 494.723 7.723 30 1 JKEF CCCCCCCCCCc1cn(-c2c(C#N)c3nc4ccccc4n3c3cc(F)ccc23)nn1 1857572578 JGRROUMEOTXHGW-UHFFFAOYSA-N 468.580 6.915 30 1 JKEF CCC[C@H](C)C=C[C@@H](CC)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(CC)[C@H]3CC[C@@]21CC 2356340145 ILQZZQUZORZWLB-IQSJHCGSSA-N 454.739 7.904 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356447610 XYJZRWCTECUSEM-RWDIDPHSSA-N 454.695 6.383 30 1 JKEF C=C[C@]1(C)CC[C@@H]2[C@](C)(O1)C(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@H](OC(=O)[C@H](C)CC)[C@@]21C 2356552880 GPVCYNCHZGERJR-UFMVWLEZSA-N 462.627 5.031 30 1 JKEF C=C(C)CC[C@@H](O)C(=C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@@]45C[C@]35CC[C@]12C 2356554746 XAVSSAREDQONOR-QRERMNRGSA-N 456.711 6.031 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCC=C(C(=O)OC)[C@H](O)C(C)=O 2356611311 RTQSGVCMOOHGNW-SSEXGKCCSA-N 494.801 9.028 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]([C@]4(C)CCC(=O)O4)CC[C@@]32C)[C@@]1(C)CCC(=O)OC 2356634725 KIMMGHVVFFFJPX-MFSOLOERSA-N 458.683 6.867 30 1 JKEF CO[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 2356660758 SSEAJHCIILJAKF-PWDRLZGFSA-N 484.721 7.067 30 1 JKEF COc1cc(C(=O)O[C@@H]2CC(C)(C)C3=CC=C4C=C(C(C)C)C(=O)C(O)=C4[C@]3(C)C2)ccc1O 13480794 SZZZSXSDRALLHH-KWMCUTETSA-N 464.558 5.596 30 1 JKEF biogenic CC(=O)[C@@]12O[C@](C)(c3ccc(N=[N+]=[N-])cc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 13651539 SXGOWINNQWRHLP-FVCOMRFXSA-N 489.616 6.686 30 1 JKEF COc1ccc(CCN2CCC(=Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 26722196 ZMTLNBBVFMZHTB-UHFFFAOYSA-N 456.565 5.643 30 1 JKEF CC(C)(C)c1cc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccccc2)cc(C(C)(C)C)c1O 29038273 XTJSREQMJIUFPW-MAXIIEAYSA-N 481.618 5.300 30 1 JKEF C[C@@H](O[C@H]1C[C@@H](C)N(C)C(=O)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 36324191 SXNSKNFVWYYWIC-PUYQSQJYSA-N 491.447 6.734 30 1 JKEF CCCCCCCCNC(=O)OC(CC1CC[N+]2(CCCC2)CC1)CC1CC[N+]2(CCCC2)CC1 43569822 QJIWQLZSWRLLOR-UHFFFAOYSA-O 491.805 6.263 30 1 JKEF N#CC1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccccc2C(F)(F)F)CC1 72124389 ODZZHGKAEUKZCU-UHFFFAOYSA-N 470.322 5.548 30 1 JKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCO 78159713 FFFLUGIGEZHIBO-PMERELPUSA-N 454.824 9.892 30 1 JKEF endogenous,in-man CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)CC(C)=O 85974458 PYQSSJXHPITMSX-KHPPLWFESA-N 490.857 11.253 30 1 JKEF endogenous,in-man CCCCCCCC/C=C\CCCCCCCC(=O)N1CCc2c([nH]c3ccc(O)cc23)C1 95596747 WAUQCMVPPHRPSG-KTKRTIGZSA-N 452.683 7.796 30 1 JKEF Cn1c(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O 103295787 PBSLUSCEQFFZNL-XMMPIXPASA-N 483.934 5.467 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl 103543520 HKKPRVKBDLGEIK-ODUYVQIQSA-N 452.378 6.017 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCC[C@@H](C)CC 136811230 ATYSUCUDMJQHIW-OIDHKYIRSA-N 492.961 13.611 30 1 JKEF CC(C)=CCC[C@H](C)C1=C(O)C(=O)C(C)=C(C2=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C2=O)C1=O 154543776 QFOBPJPOYMETCQ-HDICACEKSA-N 494.628 6.312 30 1 JKEF CCCCCCCCCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600258 AKGAQFXNFVELRI-XRKRLSELSA-N 480.689 8.984 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2cccc(C(F)(F)F)c2)N1 587710714 HRDXZXHYQKNMBV-MGNBDDOMSA-N 498.236 5.906 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(F)(F)F)ccc2C(F)(F)F)N1 587715959 YZJGLFNJWZLASW-BCTVWOGZSA-N 456.199 6.249 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C1=C(OC(C)(C)CC1)c1ccccc12 587836096 YVOTZEHRMHQXEP-RKNYENMMSA-N 456.355 5.249 30 1 JKEF O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 653726623 QOKLGLKCDGLWBW-UHFFFAOYSA-N 484.270 6.111 30 1 JKEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN(C)[C@H](c1ccc(C(F)(F)F)cc1)N2C 653742655 KFCJVSBXRUAKCE-QHCPKHFHSA-N 463.544 6.345 30 1 JKEF CCCCCCCCCc1ccc([C@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962698020 CMUTVPVKCBNUDN-ABYGYWHVSA-N 453.711 7.746 30 1 JKEF COc1cccc([C@]2(CCCCC#N)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c1 963142535 QBNXKGYCWYALQT-SSEXGKCCSA-N 499.611 5.321 30 1 JKEF COc1ccc([C@]2(c3cc(C)cc(C)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963186020 FOQXRQQNEKZFLE-ACHIHNKUSA-N 458.605 6.727 30 1 JKEF CC(C)C[C@@H]1C2=C(Oc3c(C(=O)C4CCCCC4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 1857652321 WCAGBHVDPBTUBZ-INIZCTEOSA-N 468.590 5.841 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@]2(C)CC[C@]3(C)[C@@H](C)CCC=C(C)C(=O)O)[C@]1(C)CCC(=O)O 2356408134 VWVCKPPOIYPPOA-NNHSNEPHSA-N 484.721 8.050 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)C[C@H](O)C=C(C)CCC[C@H](C)C(=O)C[C@H]2OC2(C)C)c1 2356540804 KQKRQHLAQFACCF-YEEURNOCSA-N 472.666 6.141 30 1 JKEF C=C(C)[C@@H](O)CCC(C)=CCCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(OC)c1)O2 2356587161 ARHJSXAQFYRZKD-WMZHIEFXSA-N 468.546 5.115 30 1 JKEF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)[C@H](CC[C@]23C)C(C)(C)C(=O)[C@H]4C=O)O1 2356751371 XUBCPPZSYPOGOB-YLBGJUOBSA-N 472.710 5.984 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCCCCC=CCCCCCCCC[C@@H](O)C#CC#CC#CCO 2356758899 OWUBELJGCSVHLJ-CZNDPXEESA-N 492.744 6.478 30 1 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 95567269 PIOSZUIQRPNRCK-AYWVHJORSA-N 496.692 5.765 30 3 JKEF COc1cc(Nc2c(C#N)cnc3cc(/C=C/n4ccnc4)c(OC)cc23)c(Cl)cc1Cl 14945488 IENOCTIXRDFPGG-HWKANZROSA-N 466.328 5.998 30 1 JKEF CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 35973754 ASLDUKCWEUMMEJ-MJECEPGDSA-N 484.423 6.697 30 1 JKEF COc1ccc(S[C@H]2[C@H](/C=N/OC(=O)c3ccccc3)C(C)=NN2c2ccc(Cl)cc2)cc1 40863218 AQQSYFPRDUZMTC-QGILXRNDSA-N 479.989 6.122 30 1 JKEF Cc1cc(NC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)no1 45284654 VXUUAXTWRYYHGE-HTAPYJJXSA-N 450.970 5.230 30 1 JKEF CCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 45352049 YFCOZFVKDGNSQY-IBGZPJMESA-N 485.959 5.051 30 1 JKEF CCCCCCCN(CCCC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 49771129 XCLQKBBNQSHBBS-FIJRJSPOSA-N 458.775 7.291 30 1 JKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CC[C@@H](CNCC)C1 85493012 IEJBZKMYXCCSQB-SRFJDDQZSA-N 471.723 5.031 30 1 JKEF biogenic,in-vitro C=C(C)c1ccc(C)c2ccc(COC(=O)CCCCCCCCCCCCCCCCC)c-2c1 85827119 LIMRDFZTVWETFB-UHFFFAOYSA-N 478.761 10.438 30 1 JKEF endogenous,in-man N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccon1 95582451 XUBSSKKYRMVDNG-UHFFFAOYSA-N 493.353 5.570 30 1 JKEF O=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(Br)cc1 96910426 KXKAVPURSJFYSO-UHFFFAOYSA-N 473.350 5.278 30 1 JKEF CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccncc4)c3C#N)c(Cl)c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c1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C2=C(OC[C@@H]2C)c2ccc3c(C)cccc3c21 587481301 BIYUUMFMXCNNSZ-GUNSETOZSA-N 454.522 5.627 30 1 JKEF Cc1cc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(OC(F)F)cc1 587504525 JGGDRQPXEZITFO-NDEPHWFRSA-N 476.523 6.349 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)COc2ccc(C(C)C)cc2)c(F)c1 587916458 MEKVCGQSPFZNFQ-UHFFFAOYSA-N 451.925 6.028 30 1 JKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccccc2C#N)(c2ccccc2CN2CCN(C)CC2)N1 962950669 SIZNAPONMHHTBD-UKJJDJLKSA-N 489.667 5.003 30 1 JKEF COc1cccc2c(=O)c3c(OCCc4ccc(Cl)cc4)cc(OC[C@@H]4CO4)cc3oc12 1772593065 DRUYYZYUFGVQIT-GOSISDBHSA-N 452.890 5.007 30 1 JKEF CC(C)NCc1cc(C#N)ccc1[C@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1C 1772644082 NQOXRPPVWJIIQS-DEOSSOPVSA-N 482.506 5.305 30 1 JKEF Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3nsnc3c2)n1 1857556088 XUAVWUMXDMEOOX-UHFFFAOYSA-N 467.583 5.236 30 1 JKEF N#Cc1ccc(N2CCC(N3CCC([C@@]4(C5CCCC5)NCCc5ccccc54)CC3)CC2)cc1 1857589191 CIOJAPDJRIHTLV-WJOKGBTCSA-N 468.689 5.470 30 1 JKEF C#Cc1ccc2nc(OC)c([C@H](c3ccccc3)[C@@](O)(CCN(C)C)c3cccc(F)c3)cc2c1 1857751884 HBBDBWZQGQMJHJ-MFMCTBQISA-N 468.572 5.335 30 1 JKEF CC1(C)CCC(=O)C2=C1OC1=C(C(=O)CCC1)[C@@H]2c1cc2ccccc2n1Cc1ccccc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c1ccc([C@@H](C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1Br 13802075 ZIGSTFJZTOHULE-GOSISDBHSA-N 477.830 5.482 30 1 JKEF COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1OC 29252954 SCTXAZWDQLAIOL-ZRDIBKRKSA-N 490.577 6.507 30 1 JKEF N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#CC4(O)CCCC4)ccc3c2[nH]1 35821587 XWRPIRJFMJRNAS-UHFFFAOYSA-N 486.962 6.590 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C 36349812 GSIONEDHGBVMKD-RUZDIDTESA-N 488.757 9.671 30 1 JKEF C#CC[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36350280 SLKPMJSRKOADLU-WAKXTLQYSA-N 453.630 5.594 30 1 JKEF 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WFTJWLBMUQYKJJ-BGPZFKCKSA-N 460.957 6.832 30 1 JKEF O=C(C[n+]1cn([C@H](c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc(O)cc1 95587873 YGQUWVXAEAMECY-SSEXGKCCSA-O 459.525 5.901 30 1 JKEF COCO[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@@](C)([C@@H]23)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C 95590364 XGKQKUAPPQLBQG-JODQAKCKSA-N 452.591 5.285 30 1 JKEF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O 95913343 MFGKQCGZFKURGT-BGSMKCEQSA-N 486.693 5.383 30 1 JKEF biogenic,in-vitro Cc1cc(SC2=C(O)O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N 100830274 WNDDPKPZKRDDOP-MHZLTWQESA-N 453.648 6.711 30 1 JKEF N#C/N=C(\NCCc1ccc(C#N)cc1)N/C(Cc1c(Cl)cccc1Cl)=N\c1ccccc1 103279140 DPXOLGQUIRICEN-UHFFFAOYSA-N 475.383 5.397 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 104084806 INDFFNKRCRCZOV-NSQBHFMMSA-N 481.570 5.258 30 1 JKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccccc2)[C@@]13C(=O)O 169359056 MQDVQACAJARLJR-VYXLIZDOSA-N 450.575 5.158 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12 255248467 NSLGONDVJPFEEN-SRMAMRJRSA-N 486.693 6.154 30 1 JKEF N#Cc1cccc2nc([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c12 587011913 VDDCZOZGGAFKFP-KLXNJTLFSA-N 485.969 5.064 30 1 JKEF C#CCN(Cc1nc2c(Cl)c(Cl)cnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190690 MXLMRWLNTCBKMX-UHFFFAOYSA-N 477.351 5.649 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](C#N)c1nc3ccccc3s1)CC2=O 587494218 JKUAXPAZONVEDZ-CCLHPLFOSA-N 454.551 6.122 30 1 JKEF CCCCCCCCCCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797518 VTOYNLXMFCXHCK-NIYFSFCBSA-N 476.474 7.731 30 1 JKEF CCOC(=O)c1sc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1N 587897456 DUBUACYXLXDIEF-UHFFFAOYSA-N 487.408 5.191 30 1 JKEF CCCCCCCCOc1cc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2cc1Br 587961621 MBYTWJOZTNEXMW-UHFFFAOYSA-N 491.473 8.323 30 1 JKEF CC(C)CC1CC(=O)C(=CNc2ccc([C@]3(C)NCCc4cccc(-c5ccccc5)c43)cc2)C(=O)C1 962672275 WGQHSLUMSOZDGK-PLWXKYDASA-N 492.663 6.653 30 1 JKEF C=C(C)[C@]1(c2c[nH]c3ccccc23)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963150526 FZIBILVIZXOJDL-LJAQVGFWSA-N 467.569 5.286 30 1 JKEF CCCCCCCC(=O)Nc1ccccc1[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193910 SCNGCKPDPPVLIM-XDFJSJKPSA-N 479.668 7.372 30 1 JKEF Cc1cc(C)c2nc(N3CCOCC3)c([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2c1 963209493 XLVHJMRQPLMKCD-IGYGKHONSA-N 488.635 5.901 30 1 JKEF C/C(=N\Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)c1ccc(C)cc1 1772653271 DBSDXSKNZHIIPY-JVWAILMASA-N 457.987 5.200 30 1 JKEF C=C(C)C(=C)[C@H](O)[C@H](O)[C@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356394429 BPOCTWJJJPPYFY-DLERFSRSSA-N 486.737 5.249 30 1 JKEF CCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)C(=O)N[C@H]1CCCCN(O)C1=O 2356475508 GTWWEYMWOHAIOI-DSITVLBTSA-N 468.723 6.131 30 1 JKEF C=C1Cc2cc(OC)c(OC)c(OC)c2-c2c(cc(OC)c(OC)c2OC(=O)C(C)=CC)C[C@H]1C 2356491398 JQPNGBSDBCXUDB-QGZVFWFLSA-N 482.573 5.559 30 1 JKEF C[C@H](CCC=O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@]1(C)CC[C@H]1C(C)(C)CCC[C@]12C 2356593570 ONKGGUOHOMBPFK-NTGLNPHZSA-N 454.783 9.093 30 1 JKEF C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)CC 2356595953 YOXXESRXSQRNHU-OATYTGBPSA-N 452.723 8.292 30 1 JKEF C=C(C)[C@@H]1OC(=O)C[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]56CC[C@@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12 2356670033 XVOHBMBYVJHVEX-DRIFEICOSA-N 470.694 6.268 30 1 JKEF CO[C@]1(C)C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1[C@@H]1C=C(COC(C)=O)[C@H]2CC(=O)C(C)=C[C@@H]2O1 2356792534 JVITXPGEQGFIFY-CIPFQRFKSA-N 456.623 5.202 30 1 JKEF CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc3c(c2)=CCN=3)c1 2356811826 BGMGZERGTQIXDD-UHFFFAOYSA-N 497.635 5.438 30 1 JKEF O=C(O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1O 13473741 MJVADLMEVAQXKX-VEDQWSTJSA-N 482.517 6.159 30 1 JKEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(=O)(=O)Cc3ccccc3)cc2)cc1 13589556 VAXHKKOZDLOBHE-UHFFFAOYSA-N 481.687 5.502 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2ccccc2C(F)(F)F)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27091689 UIJMMEMDLMIWJZ-VAXTVUGKSA-N 491.941 5.382 30 1 JKEF CCOc1ccc(Cc2nc3cc(/N=C(\N)c4cccs4)ccc3n2CC[C@H]2CCCN2C)cc1 34875361 RYNLDURYEJGSKJ-JOCHJYFZSA-N 487.673 5.609 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(N)cc1)c1ccccc1 36330886 JRXQHMQBOUSAOG-KKUMVYOXSA-N 476.749 8.706 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCCCC[n+]2ccsc2)C1 38157487 PRUVSTOYDUIQNL-XZWHSSHBSA-N 494.850 8.889 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40424121 ZVOAELYAPSYXMG-BDKZPTLKSA-N 466.750 8.516 30 1 JKEF biogenic Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCCC4)ccc3o2)ccc2[nH]ccc12 45260846 ATTAVUMAVKBGLW-UHFFFAOYSA-N 461.569 6.886 30 1 JKEF Cc1cc(C)cc([C@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1 45369962 RTNUVYOOKJGYIN-LJAQVGFWSA-N 498.623 6.289 30 1 JKEF C=C(C)[C@@H](O)Cc1c(O)ccc2c1O[C@H](c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1)CC2=O 59585822 IFEDNNGQTDQQCA-XCZPVHLTSA-N 476.613 6.301 30 1 JKEF biogenic,in-vitro N#Cc1c(N)nc2sc(C(=O)c3cccc(Cl)c3)c(N)c2c1-c1ccccc1Br 72316649 JQGHYQLEGOHXLL-UHFFFAOYSA-N 483.778 5.646 30 1 JKEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC#N 96176540 HYQHFRKKTNXCNF-QHCPKHFHSA-N 458.539 5.443 30 1 JKEF Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OC3CCCC3)cc2)no1 96176854 URJYGPYUUNUEKA-DEOSSOPVSA-N 487.556 5.492 30 1 JKEF CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccc(Cl)cc1 96932645 IVUKRFHZCLEMNW-UIFFYLPOSA-N 491.075 6.913 30 1 JKEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(C)cc1 104112523 FVFMURHFGDZIDE-XOELNBLOSA-N 451.563 5.324 30 1 JKEF C[C@H](NC(=O)C(F)(F)C(F)(F)F)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709745 LPSTVAKYXXPDQF-WFASDCNBSA-N 497.386 5.133 30 1 JKEF COC(=O)Cc1cc(O)cc(C/C=C(/C)CC/C=C(/C)CC/C=C(/C)C(=O)[C@@H](O)C=C(C)C)c1O 212005095 FNUGYZQRFXZSJL-BVWYVTDQSA-N 484.633 5.651 30 1 JKEF CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O 238768114 MFGKQCGZFKURGT-FTZIWTGGSA-N 486.693 5.383 30 1 JKEF CC(=O)O[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC[C@H](C)C(=O)O1 261521244 NTMZMQPTVKQLGK-JHRKBXTDSA-N 454.607 5.184 30 1 JKEF COc1ccc(/C=N/c2cc3c(cc2C(C)C)CC[C@@H]2[C@]3(C)CCC[C@@]2(C)CNC(C)=O)cc1 299833036 HEVPUEXMKILZQO-LVSRZBEYSA-N 460.662 6.716 30 1 JKEF C/C=C/C=C/C=C/C[N@+](C)(CCCCCCCCCCCCCCCCCC)Cc1ccccc1 473107624 JOJWQWSSQYYPNO-CMRMJELWSA-N 480.845 10.583 30 1 JKEF CCOc1ccc(/C=C\c2cc(-c3nc4ccc(C#N)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587002084 JHDVKMSQHNNMQE-BAQGIRSFSA-N 495.380 6.981 30 1 JKEF C=CCc1cccc2nc([C@@H](CCCC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587222667 IJHBUKSLXDSPSR-GDLZYMKVSA-N 493.651 7.698 30 1 JKEF CCCCCCCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587349054 PAFSMZLVWUTDNU-PXJZQJOASA-N 462.561 7.155 30 1 JKEF C=CCN(CC=C)Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587574998 ZRZUPKAQMDNYNF-LSYYVWMOSA-N 457.526 5.278 30 1 JKEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601615 DUPGCVJMTQFIEE-QSXVZTKXSA-N 498.619 6.625 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 587918406 QFCBFLDMTVXHPU-UHFFFAOYSA-N 461.764 5.344 30 1 JKEF CN(C)c1ccc(/C=C/C(=O)/C(CNc2ccccc2)=C(O)/C=C/c2ccc(N(C)C)cc2)cc1 653723589 YFMOEZAEEXDBEG-DDGPPDCMSA-N 467.613 6.039 30 1 JKEF CCCCCCCCCCCCCCCCC[C@@H]1Oc2ccccc2-c2oc3ccccc3c(=O)c21 685935493 BPPOLPZLOAQNJM-PMERELPUSA-N 488.712 10.155 30 1 JKEF biogenic,in-vitro O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cccc(C(F)(F)F)c2)(C2CCC2)N1 962706075 WICBGASSJRPZPX-UYAOXDASSA-N 461.377 5.506 30 1 JKEF COc1cccc2cc3c(nc12)[C@]1(C[C@@H](c2ccccc2)CC(=O)/C1=C/Nc1ccccc1)NCC3 963040521 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499.574 5.703 30 1 JKEF CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 40165358 WAYKKNOEMJFLDI-KOIKXXGWSA-N 479.595 5.020 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 42875433 HBGPNLPABVUVKZ-POTXQNELSA-N 456.711 6.175 30 1 JKEF CCCCCCCCCCCCCCCCCCNCCN1CCS[C@H]1c1ccccc1 43469947 LESIIUZFSHRZJY-LJAQVGFWSA-N 460.816 8.585 30 1 JKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C=C/C(=O)OCC)CCCC 44387083 QHIPSHIUOLEHSR-NXLMWLOLSA-N 463.703 6.997 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1C=C[C@@H]2C[C@@H](CNc3ccccc3)C[C@H]2C1 85544829 DVZONIULOLVFTB-UBGYOMGMSA-N 458.690 6.088 30 1 JKEF biogenic,in-vitro O=C(C[n+]1cn(Cc2c(-c3ccccc3)oc3ccccc23)c2ccccc21)c1ccc(O)cc1 96910407 HSEHUWWXSYNYBC-UHFFFAOYSA-O 459.525 5.979 30 1 JKEF Cc1csc([C@@H]2[C@@H](OC(=O)N(C)c3ccccc3)C(=O)C=CN2C(=O)Oc2ccccc2)c1 96938192 AYDALISIBBGESN-PKTZIBPZSA-N 462.527 5.337 30 1 JKEF 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HAYCBCAZYHKYDR-KRWDZBQOSA-N 484.368 5.687 30 1 JKEF CCCCCC/C=C\CCCC[C@H](CCN)[C@H](CC1(c2ccccc2)CCCC1)[C@H](C(=O)O)[C@H](C)O 85505803 DBVWVYJTXUHIGU-DDKBNHQBSA-N 499.780 7.638 30 1 JKEF biogenic,in-vitro C[C@@]12CCC[C@@]3(C)CCCC4=CO[C@]1(CCC1=CC(=O)OC1)[C@@]1(C)C#CCCC(=O)O[C@H](C1)[C@]423 85542471 SGWIJNXOENUZFA-XWWIMDKWSA-N 464.602 5.389 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCC 85974325 KEXVEKKEEPRUMX-CZNDPXEESA-N 496.905 11.061 30 1 JKEF endogenous,in-man CC1=CC(=O)C(O)=C(CCCCCCCCCCCCCCC2=C(O)C(=O)C=C(O)C2=O)C1=O 85995129 LUTCDQOQIHCTDM-UHFFFAOYSA-N 472.578 5.764 30 1 JKEF biogenic,in-vitro CC(=O)[C@]1(O)C(C)=C(C)C(=O)[C@@]12CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 95561374 NFNYYDIZCJKCQK-FKODAYNLSA-N 462.715 6.973 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 96085808 WLCHQSHZHFLMJH-OHVPXIODSA-N 486.693 6.010 30 1 JKEF in-vitro Cc1ccnc(-n2c(C)cc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1 101699633 CKMRVKNPWCFQLU-ZQUZUHTASA-N 468.582 6.195 30 1 JKEF Clc1ccc(/C=N/[C@H]2Oc3ccccc3C[C@H]2c2noc(-c3ccc(Cl)cc3)n2)cc1 103190001 QUADMZISTJBDIP-WSZOXSBHSA-N 450.325 6.207 30 1 JKEF N#Cc1ccc(OCCCN2CCC([C@@](O)(c3cc(F)cc(F)c3)C3CCCC3)CC2)cc1 103256770 OAOHJPWUVQFOCX-HHHXNRCGSA-N 454.561 5.395 30 1 JKEF CSc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2ccccc2C(F)(F)F)cc1 103914980 WRJOZKHAGFKMGO-JOCHJYFZSA-N 472.532 7.524 30 1 JKEF COc1cc(-c2cccc(C#N)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc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endogenous,in-man CC1(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(C)CC[C@]43C)[C@]2(C)CC[C@H]1O 299813044 MPDGHEJMBKOTSU-XEKNQUBUSA-N 470.694 6.413 30 1 JKEF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)c1cccc(Cl)c1 587070382 GOGQVGOLMLAJFC-MRXNPFEDSA-N 464.875 5.915 30 1 JKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@@H]3CC[C@]21C)-c1ccccc1C7=O 587205752 DCBBURIHSFKBBZ-JIEILITMSA-N 499.654 6.993 30 1 JKEF N#CC[C@]1(c2cc3cc(Br)ccc3o2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538358 ACKXMVBCVLJVNB-ZJSXRUAMSA-N 476.282 5.672 30 1 JKEF C=CCc1ccccc1OCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587592786 KJQDCCJAFXVXLU-QCENPCRXSA-N 494.543 6.411 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1cccc([N+](=O)[O-])c12 587701753 CJVCGUYBMHOXPM-YLVJLNSGSA-N 486.124 5.160 30 1 JKEF CCCCCCCCCCCCCCCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817808 DRNNNWIGLSCBTE-RDGATRHJSA-N 482.566 9.425 30 1 JKEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(NC(=O)/C=C\c2ccccc2)c1 587878503 IAZFDRSCIQWFBJ-ZROIWOOFSA-N 493.390 5.364 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC 653884647 OUUOPLOZSNTIMT-HSZRJFAPSA-N 495.638 5.898 30 1 JKEF N#CCCCC[C@]1(c2ccc(C(F)(F)F)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962700808 KNGZZWCBJROUIN-YKSBVNFPSA-N 462.556 6.536 30 1 JKEF Cc1cc([C@@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1F 963186731 RCSPVJJRFANPMU-CXAGYDPISA-N 455.757 5.211 30 1 JKEF N#Cc1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1 1857769543 FDAZEQODSOATPX-XYWHTSSQSA-N 486.519 5.231 30 1 JKEF CC(=CCc1ccccc1)CCC(=O)C=CC[C@H](O)CC(C)=CCC=CCC(=CC(=O)O)CC(=O)O 2356375465 DLWDWAOHZVEUQO-NDEPHWFRSA-N 494.628 5.990 30 1 JKEF C=C[C@@H]1[C@H](O)C[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@]3(C)CC[C@@]23C[C@]13CCC(=O)OC 2356441652 ZTRPVXKAZIMTAK-WIOJXRTNSA-N 456.711 7.098 30 1 JKEF COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC(=O)[C@H]3[C@](C)(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]43C)[C@@]1(C)CC2 2356554437 WWQDFVOIJWUDSM-HFZUHMPOSA-N 484.721 6.501 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@@H](O)C[C@@]34C)[C@H]12 2356631325 YTLCVRQYWKFDSE-AOJWUWBDSA-N 458.727 5.968 30 1 JKEF C=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@@]23C)[C@]1(C)CCC(=O)O 2356728927 XXRAHMQIWCNBKA-ABRPUAMTSA-N 474.638 5.096 30 1 JKEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc1N 1862563 BWJPZFXOFSDRLV-UHFFFAOYSA-N 492.926 6.723 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]3(O)C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 13338929 FCVHQYZUEPQNJU-QFDRIQPOSA-N 486.693 5.528 30 1 JKEF in-man Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](N(C)CC#N)c3ccccc32)cc1 13757997 SYPKWLLYQDUAKJ-VWLOTQADSA-N 452.558 5.184 30 1 JKEF Cc1ccccc1-c1cc([C@@H](OCc2cc(Cl)nc(Cl)c2)c2cncn2C)ccc1C#N 28354176 CBQRVNJPZXDOQW-RUZDIDTESA-N 463.368 6.275 30 1 JKEF CCCCCCCN(C(=O)Nc1ccccc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)O)cc2C1 44093844 XCPFEDYAOSPIJB-HSZRJFAPSA-N 468.663 6.614 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@]56CC[C@H](OC5=O)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12 44431715 CTONZDMPRGEDGA-CFLLAIFQSA-N 454.695 6.540 30 1 JKEF CC(C)N(CCN(C(=O)Nc1ccc(F)c(F)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C 64261553 AKSIVAKZLBJZFF-PEGYQXGSSA-N 494.630 6.300 30 1 JKEF COc1ccc(C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)S(=O)(=O)Cc2ccccc2)cc1 73293602 ZOLDITRQRUPJHN-PXLXIMEGSA-N 460.473 5.553 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OCC 103242516 LRUQUTTZMVYITE-FENQSEDKSA-N 458.683 6.867 30 1 JKEF Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NO)c[nH]4)c3)cc2)c1 168907120 JYJKNIHQZXCKPB-UHFFFAOYSA-N 461.453 5.080 30 1 JKEF CCCCCCCCCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169322504 ZCTXUTKEMFOJNH-YZAHESNCSA-N 458.683 6.678 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@]1(O)CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 587405616 XQRSTQBVDDBTNB-PCTYNVOOSA-N 491.672 5.810 30 1 JKEF Fc1ccc(-c2c(-c3ccccc3Cl)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1 587625219 CAJKDJQAYTWRHY-UHFFFAOYSA-N 457.776 8.332 30 1 JKEF CC(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(F)(F)F)c1 587892152 LVJNQIOQMMVPHP-UHFFFAOYSA-N 460.279 5.390 30 1 JKEF CCOc1c(Br)cc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893992 NTMYTLKROYFTJF-UHFFFAOYSA-N 459.142 5.004 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(I)cc1Cl 587895599 TYZUGRLFCCRHJS-UHFFFAOYSA-N 496.534 5.101 30 1 JKEF CC1(C)CC(Nc2ccccc2C#N)=C[C@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962641820 OWIIVEVXQVSYIH-NSJVFKKDSA-N 474.652 6.316 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1cccc([N+](=O)[O-])c1)c1ccccc1Cl 963194022 MULOVZJGZNWAMS-VMPREFPWSA-N 479.967 6.663 30 1 JKEF CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2ccc(C)c(C)c2)C(=O)c2ccccc2C1=O 1772610699 RRWRZKIUMXMOFC-SBBWZTRSSA-N 480.692 9.031 30 1 JKEF C=CCOc1ccc(C(=O)/C=C/c2cc(CC=C)c(O[C@@H]3CCCCO3)cc2OC)c(O)c1 1857620492 DUKLTYXPGPQWLH-QDBZKISHSA-N 450.531 5.496 30 1 JKEF CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC=C(C(C)=O)[C@@H](C(=O)O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]12 2356387368 QOMDKLJZJHBJPR-VDEMPZHYSA-N 472.666 6.203 30 1 JKEF COc1cc(C)c2c(c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c1ccc(-c2ccc(C(=O)[C@H]3CC[C@@H](CNC(=N)NC)CC34CCCC4)s2)s1 2356609792 NCYMGEYOUOTLJV-IEBWSBKVSA-N 453.677 5.751 30 1 JKEF C[C@@H]1O[C@]12C[C@@H](C)CN=C2[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356614403 SRGGAOPAJJPYRZ-MZLQZUEQSA-N 455.683 5.460 30 1 JKEF COc1ccc(C#Cc2c(-c3ccc(OC)cc3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1 12476690 ANZKJVMMGHISMC-UHFFFAOYSA-N 474.512 6.913 30 3 JKEF CCc1ccc(C#C[C@@](O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1 13488752 VSZXKSCVZMOQFB-JGCGQSQUSA-N 467.572 5.962 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)CC3=CC(=O)[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12 33833170 VNOKAWVKCFUZGK-RKPWSBDVSA-N 456.711 6.319 30 1 JKEF biogenic,in-vitro CC(C)(C)c1c(SC2=C(O)O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)oc2ccccc12 38148945 CAZYHKSPHSMBOO-HKBQPEDESA-N 498.644 8.067 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(O)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1CO 38791886 SJYYYLWRBNUXAW-XLFNBUTHSA-N 456.711 6.653 30 1 JKEF C=C(C)[C@@](O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C(=O)O 58576019 RZICIXRISYIONZ-QEYQUZSWSA-N 452.635 5.885 30 1 JKEF CCCCCCCCN1[C@@H]2CC[C@@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 101633473 FDCSZGHUIJNPBB-DNQXCXABSA-N 451.655 5.668 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 104075953 QTNPCLWQEGHMBR-ODUYVQIQSA-N 496.423 5.268 30 1 JKEF Cc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@H](C3(C)C)[C@]2(C)O1 170115943 ZKYMRBXSSAZLLC-XXQVOVFFSA-N 474.454 5.157 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(Br)cc2)cc1 299865860 ODMROCPKTLWLJJ-DEOSSOPVSA-N 494.429 6.283 30 1 JKEF N#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(O)cc1 473135055 FEWHBKNCPFWPQH-UHFFFAOYSA-N 459.918 5.380 30 1 JKEF COc1ccc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c(C(F)(F)F)c1 587095547 JXMJIHGYPIIGRW-UHFFFAOYSA-N 497.370 6.668 30 1 JKEF Fc1cc(Cl)cc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc12 587110399 UUYYKMRISSXOBA-UHFFFAOYSA-N 474.763 7.852 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccc([C@@H](C#N)c3ccc(F)cc3)cc1)O2 587384764 OWRAVYDJCHOCFM-PDDLMNHVSA-N 462.524 6.281 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C)c3C)c(C#N)c2c1 587621499 UYHDGFONSOZOHJ-UHFFFAOYSA-N 476.514 5.041 30 1 JKEF C=CCOc1c(Br)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587680652 UUYXABDHONATCA-FKIZINRSSA-N 499.218 5.938 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 587883678 SGIMIMAQXICJEM-UHFFFAOYSA-N 470.399 7.038 30 1 JKEF C=C[C@H]1C[C@@]12c1cc(Br)ccc1-c1ccc(C#Cc3cc(Cl)ccc3OC)cc12 587908945 MVLRLUSHBWAMFO-HFJWLAOPSA-N 461.786 6.983 30 1 JKEF COc1ccc(OC(C)(C)C)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587936365 SGSAYAFIOYINKK-UHFFFAOYSA-N 462.569 5.713 30 1 JKEF CCCCCCCCCCCCCCN=c1nc(N)c2ncn(Cc3ccccc3)c2c(N)n1 653848683 DZJSBINRAREURK-UHFFFAOYSA-N 463.674 5.641 30 1 JKEF Cc1ccc(N/C=C2\C(=O)c3ccccc3[C@@]23c2ccsc2CCN3Cc2ccco2)c(C(=O)O)c1 962704035 IBPRLFQCAQMPPB-QXNCHVGQSA-N 496.588 5.842 30 1 JKEF CN1CCN(Cc2cccc([C@]3(C4CCC4)c4ccccc4CCN3[C@H](C#N)c3ccccc3)c2)CC1 963193845 LZHHLZYFXHTIJN-CZNDPXEESA-N 490.695 5.601 30 1 JKEF O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3ccc(Cl)cc3F)c2s1)NO 1772637117 XJMLEZBKWNLGGQ-UHFFFAOYSA-N 465.938 5.012 30 1 JKEF COc1cccc([C@H]2c3c(ccc4ccccc34)OC(=NBr)[C@]2(Br)C#N)c1 1857600128 OQQJVZKSGXQSQJ-FPOVZHCZSA-N 486.163 5.738 30 1 JKEF CCCCCCCCCCCCCCCCCCCC=CC(=O)c1ccc(OC)c(OC)c1 2356354528 LRCJVNTYEPXAAZ-UHFFFAOYSA-N 458.727 9.484 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4[C@H](CC[C@@H](O)C4(C)C)C3=CC[C@@]12C)C(C)C 2356397262 LIVBXKAVLWBDCR-UYLFZKLESA-N 470.694 6.147 30 1 JKEF CNC(=O)c1c(N(C)C=O)ncn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c2ccccc2)=C(C(=O)OCCc2ccccc2)[C@H]1C#Cc1ccccc1 26577895 TVWVDSHAFHMKQL-COHOHZFKSA-N 491.587 6.132 30 1 JKEF C=C[C@H]1C[N+]2(CC(=O)c3cccc4ccccc34)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 28823576 FQWZRNPBLVNHLU-BAZYEGHMSA-N 493.627 5.724 30 1 JKEF Cc1ccc([C@@H](NC(=O)CNc2ccc(C#N)cc2)c2cc(Cl)c3cccnc3c2O)cc1 40899170 BCFVSHYHUFFZEN-XMMPIXPASA-N 456.933 5.092 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 44406130 SLWJVQQNDGLXTK-IMBMMKFRSA-N 470.694 6.124 30 1 JKEF biogenic,in-vitro O=C(/C=C/c1ccc(CN2CCC[C@@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)c(F)c1)NO 49068915 WACGNBTYNJLDBB-SERSOLAASA-N 469.560 5.872 30 1 JKEF COc1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Sc3ccc(O)cc3)=C(O)O2)cc1Cl 49942353 PWOMDIAUSFGIRV-RUZDIDTESA-N 475.006 6.425 30 1 JKEF Cc1ccc(CS/C(=C/c2ccc(F)cc2C(F)(F)F)C(=O)c2ccc(Cl)cc2)cc1 64521380 WFHITOTUJNRFMO-WSDLNYQXSA-N 464.911 7.964 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C 95911653 SSHDNSCEQSPWIM-OUIUZOKBSA-N 468.678 5.863 30 1 JKEF biogenic,in-vitro C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C(\F)[S@@](=N)(=O)c2ccccc2)C[C@@H](O)C[C@@H]1O 101028334 ZBCMHIIKPSPPAJ-MMUTYYFTSA-N 499.692 6.680 30 1 JKEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCCC1)[C@@H]2c1ccc(C)s1 104112628 YAUCFGMMKPJFGL-IVDVAQFTSA-N 471.619 5.776 30 1 JKEF CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(CCCC)Cc2ccccc2)n1 104929686 RMTKORDWQYYQAP-UHFFFAOYSA-N 491.680 7.252 30 1 JKEF CCCCCCCCCOC[C@]12C[C@@H]3[C@@H](C)CC[C@@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169322501 ZCTXUTKEMFOJNH-FVNQDXQUSA-N 458.683 6.678 30 1 JKEF CCC/C=C\C(Br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c1cc2c([nH]c3ccccc32)c(-c2ccc(C(F)(F)F)cc2)n1 474609966 YESWBGXBTAQWPT-UHFFFAOYSA-N 457.546 6.696 30 1 JKEF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586981783 DXBTVBHFMKRHAS-CQSZACIVSA-N 450.302 6.588 30 1 JKEF CCCCCCCCCc1nc2ccc(O)c3c2c(c1CCCCCCCC)-c1ccccc1C3=O 586991764 QENNEEAXUMJYKS-UHFFFAOYSA-N 485.712 9.348 30 1 JKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1 587120682 SKOMNKBDBHJNIO-UHFFFAOYSA-N 456.190 6.028 30 1 JKEF N#Cc1ccc([C@@]2(c3cccc(Cl)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587335806 WWFKXIBKAPPFOG-IAPPQJPRSA-N 469.899 6.359 30 1 JKEF CCCCCCC[C@@]1(c2ccc(CCOC(C)=O)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444487 ZICBTANMLOTNGO-YWEHKCAJSA-N 450.575 5.804 30 1 JKEF N#CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(Br)cc2)n1 587505745 VKNNNLVACFXLCJ-HSZRJFAPSA-N 476.374 5.812 30 1 JKEF C=CCOc1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542423 XTYPMWGHPFNEDE-NZQKXSOJSA-N 453.288 5.422 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1 587904851 ZNSZPTYBCBFYKX-UHFFFAOYSA-N 461.389 5.459 30 1 JKEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1cc(C(=O)OC)c(Br)cc1Cl 587937081 NSSHPXGLWRMIGN-UHFFFAOYSA-N 462.727 5.617 30 1 JKEF CCCCCCCCCCCCCCCCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1C 653703981 WYIWRPZUMVYVSJ-UHFFFAOYSA-N 468.600 8.980 30 1 JKEF N#Cc1ccccc1[C@]1(Cc2ccccc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962628610 BBLNGZQHKHLZME-NYDCQLBNSA-N 455.605 5.791 30 1 JKEF CC(C)c1ccc(/C=C2/C(=O)c3ccccc3[C@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1 962920609 CDLFOUSXSAWFRE-KOBOZNMDSA-N 450.582 5.181 30 1 JKEF COc1cccc(CC[C@]2(c3c(C)cccc3C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963193035 RDNDMKBDBJZWSG-ZFEZZJPFSA-N 486.659 7.311 30 1 JKEF CCCCCCC[C@]1(CCCC)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963917487 WOGBBSRHTQSHEQ-MUUNZHRXSA-N 498.115 7.575 30 1 JKEF CCCCCCCc1cn([C@H](c2ccccc2)c2cc3cc(Br)ccc3nc2OC)nn1 1857615740 NGXRQWMFUSIIFU-RUZDIDTESA-N 493.449 6.748 30 1 JKEF COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(OC(=O)c2ccccc2OC(C)=O)c1 1857770742 RGPVTJUOXNTZDT-GXDHUFHOSA-N 450.874 5.389 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O 2356417337 YKBGDHRTEYNXDH-RMFVICBQSA-N 482.661 6.110 30 1 JKEF CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(=CC[C@]4(C)[C@H](C)CC(=O)C=C(C)C(=O)O)C3=CC[C@@H]2C1(C)C 2356647764 FZAFSGBCIKDMLL-QQCIGYJGSA-N 482.705 7.153 30 1 JKEF CCCCCCCCCCC[C@H](O)C[C@H](O)C[C@H](Cc1ccccc1)C[C@@H]1CC(O)=CC(=O)O1 2356758964 VTRUPDHIDYIYGA-WDTRASESSA-N 474.682 6.416 30 1 JKEF COc1cc(/C=C2\N=C(c3ccccc3)N(/N=C/c3cc4cc(C)ccc4nc3Cl)C2=O)ccc1O 6019483 IFILOAHPDOQLHJ-IJYZDDJUSA-N 496.954 5.575 30 1 JKEF Cn1cc(C#N)c2ccc(Nc3ncc(-c4cccc(CNC(=O)c5ccc6ccccc6c5)c4)o3)cc21 13553712 CSBKLIKJUMACJV-UHFFFAOYSA-N 497.558 6.532 30 1 JKEF Fc1ccc(-n2nc(/C=N/c3ccccc3)c3c2[C@@H](Cc2cccc4ccccc24)CCC3)cc1 26574313 DSVWTNKJEBTDRR-AACHKTFOSA-N 459.568 7.578 30 1 JKEF CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1CCc1nnn[nH]1 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c1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 13796581 RMDNILWXZXFTSB-MWRNPHMMSA-N 483.616 5.576 30 1 JKEF 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C=CC(=O)[C@H](CCCN1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1 40867233 ZUYBWCDJBOILFC-OAQYLSRUSA-N 495.421 5.087 30 1 JKEF Cc1cc(Sc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(Cl)cc1Cl 44386698 OVFCARYABGSGHJ-UHFFFAOYSA-N 473.187 8.509 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@@H]3O)[C@@H](C)C(=O)OC 66252326 KREJDSDDOCJSGN-HIWCYAAOSA-N 484.677 5.456 30 1 JKEF C=CC(C)(C)C1=C[C@@]23CC[C@@H](OC2=CC1=O)c1c(CC=C(C)C)c(CC=C(C)C)c(O)c(O)c13 85989187 XPTYQKKSGUHZLX-DJUQAAIZSA-N 460.614 6.823 30 1 JKEF CC1(C)C[C@@H](O)[C@@]2(C=O)[C@@H](O)C[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 86028186 QBWHAELJLKYXDB-OOQMKARSSA-N 472.710 5.290 30 1 JKEF in-man CC[C@H](C)[C@H](N)C(=O)N[C@@H](c1cccc(C#N)c1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167934 TXNZJBPJRRDGRQ-VFHOHQAYSA-N 477.501 5.398 30 1 JKEF COc1cc(/C=C/C(=O)c2cc3cc(OCc4ccccc4)ccc3oc2=O)cc(OC)c1OC 96937775 ZDPQWBNVNLRSIZ-PKNBQFBNSA-N 472.493 5.294 30 1 JKEF 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CC1=C(O)C(=O)C[C@@H]2[C@]1(C=O)CC[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 34000868 CDOKUYLTAYCBST-CUSIZKRHSA-N 484.677 6.507 30 1 JKEF O=C(/C=C/c1nc(CCc2ccccc2)c(CCCO)s1)CSCCCc1ccccc1 35935333 ITQRHLFMJCYSRX-FBMGVBCBSA-N 465.684 5.802 30 1 JKEF CC(C)C[C@@H](NC(=O)c1cc(COc2cccc(C#N)c2)ccc1CCC(=O)O)c1ccc(F)cc1 45366186 QJALELWCHCKRGI-HHHXNRCGSA-N 488.559 5.811 30 1 JKEF CC[C@@H](C)Nc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccc(C#N)cc2)n1 82158897 KJEWHKPZECEKMR-OAHLLOKOSA-N 453.468 5.174 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCC 85507961 BTIPNGPHUGUYAR-WJOKGBTCSA-N 452.852 11.310 30 1 JKEF biogenic,in-vitro CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(C=O)CC[C@]3(C(=O)O)CC[C@]21C 95911955 PSVUXINTOJTBOI-ICCBAENZSA-N 470.694 6.413 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCCCCO 102186232 DBWJFBCQGPOUKF-PMERELPUSA-N 454.824 9.892 30 1 JKEF CC1=CC(/C=C/C(=O)c2ccc(F)cc2)=C/C(=C\NCCNc2ccnc3cc(Cl)ccc23)C1=O 102972946 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C[C@H]([C@@H]1O[C@@H]1[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356337703 ADFOHQSVHIRDGE-KXLAVGSKSA-N 472.710 5.696 30 1 JKEF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356396276 GIXYZTICWOZDSG-NTHYJPBYSA-N 454.695 6.693 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCC=CCCCCCCCCCC=CC#CC(=O)O 2356480053 NNMPYXPUVSMHEJ-LJAQVGFWSA-N 454.695 7.759 30 1 JKEF C=C(C)[C@H](CC=C(C)CCC=C(CCC=C(C)C)C(=O)O)CCC(=CCCc1ccoc1)C(=O)OC 2356510164 PBCBDHMMJKUXAN-HHHXNRCGSA-N 496.688 8.158 30 1 JKEF CC1(C)C=C[C@@H]2C(=C3C(=O)c4ccc(O)cc4C4=C3C(=O)CC(C)(C)O4)C(=O)c3ccccc3[C@H]2O1 2356609806 NKVBRCLBHLUJBL-XHCCPWGMSA-N 482.532 5.283 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccccc1 2356662029 ZGRCOLFLALSJHW-UHFFFAOYSA-N 456.755 10.065 30 1 JKEF C=C(CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C 2356662582 XKWUSRDPCNKMFH-UPGWGSCDSA-N 484.765 8.117 30 1 JKEF CC(C)(O)C=CC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)C4=CC(=O)[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]12 2356672729 VQIWXHHPWAHGHX-SNXUVTRISA-N 484.677 5.000 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1CC3)C(C)C 2356720746 IMGKMHFYJMZGRX-WGAQIDGDSA-N 472.710 6.371 30 1 JKEF CCCCCCCCCCCCC(=O)N[C@H](CO)[C@@H](O)[C@H](O)CCCCCCCCCC 2356800212 PVJJFAPLVSFRJF-RGSZASNESA-N 457.740 6.027 30 1 JKEF CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 38145748 QOEKJZIVQMRRLD-HSZRJFAPSA-N 485.669 5.674 30 3 JKEF C=C1SC(=Nc2c(C)cc(C)cc2C)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2 263591916 HGXZSOPAHONQJE-UHFFFAOYSA-N 495.113 8.573 30 3 JKEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)(C)O 13312684 SOAOSAITFDKYRN-NRYPNAAESA-N 456.623 5.806 30 1 JKEF Cc1ccccc1-c1cc([C@H](OCc2cnc(Cl)c(Cl)c2)c2cncn2C)ccc1C#N 28359043 JYVFPMKYOGSQMC-DEOSSOPVSA-N 463.368 6.275 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O 28654670 SQDBINMAYPNYDY-IMOFTLGFSA-N 498.704 5.860 30 1 JKEF C=C1CC[C@H]2[C@@H]([C@H]3[C@H]1CC[C@]3(C)[C@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 34208695 IEWHEHWXBLPFER-SZPDUNBKSA-N 454.607 6.213 30 1 JKEF in-man CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](CC2=CCCCC2)C=CC1=O 38152929 BLOQWIGUYIBWDS-JNFYIOSUSA-N 486.737 8.350 30 1 JKEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1 40896339 GVNIIRILPZWVKX-NYYWCZLTSA-N 482.115 5.034 30 1 JKEF CCCCCCCC#CC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CC#CCCCCCCC)O2)O1 44361980 MBIDJZMEVQGYBT-VHNXJUCRSA-N 474.726 6.311 30 1 JKEF O=C1/C(=C/c2ccc(O[C@H]3CCCOC3)cc2)CC/C1=C\c1ccc(O[C@H]2CCCOC2)cc1 49069474 RFWQDJMWKUXTKI-WMFVDPJYSA-N 460.570 5.632 30 1 JKEF C=C(C)CN(CC)c1nc(NCc2cccc3ccccc23)nc(Oc2ccc(OC)cc2)n1 82066487 NXLBJJYOTAWOIL-UHFFFAOYSA-N 455.562 5.840 30 1 JKEF CCCCCCCCCCCCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95587806 WFRMITRKBIXASS-MGBGTMOVSA-N 476.679 6.807 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)CSc2ccccc2)[C@@]13C(=O)O 102181996 UENBHKAXZMSVEI-NOSUZUOESA-N 496.669 5.637 30 1 JKEF c1ccc(-c2csc(NN=C3[C@@H]4CCC[C@@H]3[C@H](c3ccccc3)N[C@@H]4c3ccccc3)n2)cc1 102906605 GGHLKXROIQRFNN-RSQMYVMBSA-N 464.638 7.080 30 1 JKEF COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3nc4ccccc4[nH]3)C2=O)c(OC)c1 103194782 PBWPFLYCZZUTBY-CHNNLWIBSA-N 470.554 5.384 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 103866551 VMGSIYCCZUCDOM-JAABVPQISA-N 453.922 5.429 30 1 JKEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1/C=C1\NC(=O)[C@@H](C)NC1=O 212661513 NVZHTXBVXJVJTP-VKINRBECSA-N 459.634 5.624 30 1 JKEF C=C1CC[C@@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 238748517 ZZSQAEGEPHRPKG-PVJGRHITSA-N 466.750 8.516 30 1 JKEF N#Cc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1F 587143226 MRCVEHXJSRJXQH-UHFFFAOYSA-N 491.434 5.523 30 1 JKEF C#CCN(Cc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)OCC1c2ccccc2-c2ccccc21 587193979 VQWDKPSNXLOPFJ-UHFFFAOYSA-N 479.536 5.109 30 1 JKEF Cc1ccc(S(=O)(=O)OC[C@H]2CCc3nc4cccc5c4c(c3C2)-c2ccccc2C5=O)cc1 587209993 ZTRIZVYJMGDMEC-SFHVURJKSA-N 469.562 5.265 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338432 PXRSXFWTEXJODV-QTKNLHBISA-N 491.562 6.878 30 1 JKEF CCCCCCCCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587402935 JANCKTBUDIHACJ-YTTGMZPUSA-N 477.733 9.309 30 1 JKEF C=C1CC(C(=O)n2nc(-c3ccc(N(CCCC)CCCC)cc3O)c3ccccc3c2=O)C1 587661954 YVNLTDIINBYAMK-UHFFFAOYSA-N 459.590 5.782 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(CC#N)[nH]2)(C(Cl)(Cl)Cl)N1 587681296 KHXPOQPRPCZSLK-FVMDXXJSSA-N 465.581 5.130 30 1 JKEF CCOc1ccc(C=Nc2ccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)cc1 587739878 HLTISXORBCSPRL-QUGAMOGWSA-N 481.409 6.535 30 1 JKEF CCCCCCCc1ccc([C@@]2(c3cccc(C)n3)c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1 962632465 JPCGZCVFCLCLAS-NRUKRWIHSA-N 486.700 7.088 30 1 JKEF N#CCCCCC[C@@]1(c2ccccc2Cl)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963190922 YLWSHWVEHIIJKU-GCJKJVERSA-N 485.333 6.329 30 1 JKEF CC(C)(C[C@]1(c2cccc3ccccc23)c2ccccc2CCN1[C@H](C#N)c1ccccc1)C(=O)O 963196032 QBKFMLHLLYJDSK-QLWXXVCSSA-N 474.604 6.707 30 1 JKEF CCCCCCCCCCCCCC[C@H]1CC[C@]12c1cccc(Br)c1CCN2C 963278842 CNMGKQVZTWASIB-WNCULLNHSA-N 462.560 8.634 30 1 JKEF C[C@H]1CC[C@@H]2C(C)(C)[C@H](OS(C)(=O)=O)CC[C@@]2(C)[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1 1772583652 AVQIEPBEJUSTCI-ZQVXLNCRSA-N 485.665 6.734 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)cc1-c1cnco1 1772655895 SGBZEVNBMBPDSJ-QFIPXVFZSA-N 466.419 5.366 30 1 JKEF C=C(C)c1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Cl)c1C 1857564147 VWGHDJKYTHUPAS-LJQANCHMSA-N 463.990 6.461 30 1 JKEF Cc1ccc(/C=C2\CN(Cc3cn(Cc4ccccc4F)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 1857610958 YHWZDCHFTZTNIV-DPCVLPDWSA-N 492.598 5.634 30 1 JKEF CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1 1857656245 AHHGHJCNXHJFIW-JOCHJYFZSA-N 461.524 6.185 30 1 JKEF C=C(C)O[C@@H]1C[C@]2(C)C(=CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@]23O)[C@]2(C)CC[C@H](C)C[C@]12C 2356372541 HEYGSPFARKRFQL-YYXXTIPESA-N 484.809 9.088 30 1 JKEF C=C(CC(=O)OC)C(=O)C[C@]1(C)[C@H](C)[C@H](OC(=O)C=Cc2ccccc2)[C@H](O)[C@]2(C)C(C)=CCC[C@@H]12 2356500786 BQVDTHYZGFCERA-MFOBXJOUSA-N 494.628 5.070 30 1 JKEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C1C[C@H](O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)OC1=O 2356580888 DIGFDNISRLXEDK-GAUDRDINSA-N 454.695 7.606 30 1 JKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356695531 KWAQHRNDGOWNGW-UEECRFCXSA-N 488.672 5.045 30 1 JKEF C#C[C@H](O)C=CCC[C@@H](C)CCCCCCCCCCCCCCCCC[C@@H](O)C#CC#CCO 2356788950 CSBDVNWWUQYHQP-OWHBQTKESA-N 484.765 6.945 30 1 JKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C 2356800324 PXYZESXGKNOLAV-KBXGLBOWSA-N 460.699 5.313 30 1 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OCC)CCCC=C12 95569205 KPFUIWSTMKQLNE-GIGWZHCTSA-N 482.665 5.519 30 3 JKEF Cc1cccc(NC(=O)COc2ccc(Cl)cc2[C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)c1 8442214 FDDTYQBEDOIXSE-AREMUKBSSA-N 490.987 6.207 30 1 JKEF CC(C)c1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#C[P@](=O)(O)C[C@H](O)CC(=O)O 26720678 HIGPKJMXYJZNFE-GOSISDBHSA-N 487.489 5.155 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]23C(C)=CC[C@@]3(C)[C@H](C)/C=C2/C=C(C)C(=O)O2)[C@@]1(C)CCC(=O)O 39166315 KZXGQBBDMVLTOX-ZAXMZARQSA-N 464.646 7.156 30 1 JKEF O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccc(O)cc1 43074713 QACPEVFJMARHGJ-WYMPLXKRSA-N 499.162 5.176 30 1 JKEF CCCCCCCCCCCCCOc1ccc(C(SCCC(=O)O)SCCC(=O)O)cc1 43706698 IWTWWGMAXXFGIF-UHFFFAOYSA-N 498.751 7.791 30 1 JKEF CCOC(=O)[C@@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 53279154 GQCIGLRUTYVQRP-KAYWLYCHSA-N 477.560 5.463 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@@]2([C@H]1CCC[C@H]([C@H](O)CCCO)C1)[C@@H](N)C=O 85544919 LPIKODFHNVVVLF-OTXNCFDJSA-N 471.726 5.258 30 1 JKEF biogenic,in-vitro COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 95573313 AMJXMOUZCJYKBR-FYBSXPHGSA-N 492.619 5.954 30 1 JKEF CC(=O)C1=C(O)[C@@](C)(CC=C(C)C)C(O)=C(Cc2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)C=C3)C1=O 100088725 QDEXSBYEIYRPIT-NDEPHWFRSA-N 496.556 5.186 30 1 JKEF in-vitro COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccccc3)c(C#N)c(=O)n2C)cc1 103295840 BLUNEGGTGFULFM-VWLOTQADSA-N 495.970 5.337 30 1 JKEF CCOC(=O)[C@@H](/C=N/c1ccccc1C(F)(F)F)Sc1ncc(C(F)(F)F)cc1Cl 169691700 OKBYHMACWDUHBG-SCKRUDDMSA-N 470.822 6.199 30 1 JKEF CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C(=C(/O)OCC)/C(=N/c2ccccc2)C[C@]1(C)O 195445582 JCQJROOXIVOBGT-FFGJUSGSSA-N 457.954 5.336 30 1 JKEF Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)N(C)C 206938257 DIYLZRMCGCDKPS-UHFFFAOYSA-N 453.546 5.451 30 1 JKEF C[C@H]1CCC(=NOC(=O)[C@H](C)Oc2ccc(Cl)cc2)CCCCCCCCCCC(=O)O1 472780589 JJGOHQRRWDORFT-PMACEKPBSA-N 466.018 6.633 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)[C@H](C)CC)CC[C@@]45C[C@@]35CC[C@@]21C)C(C)C 523042397 NWOZEWATINRNJU-IPHSQUFZSA-N 496.820 9.232 30 1 JKEF biogenic Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccc([C@H](C#N)c3ccc(F)cc3)cc1)O2 587384763 OWRAVYDJCHOCFM-FREGXXQWSA-N 462.524 6.281 30 1 JKEF CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCC[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2 587467595 BFKLPXFPELIJSV-GGXMVOPNSA-N 485.665 6.207 30 1 JKEF CCCCCCCCCCCCC[C@H]1C(=O)C(=O)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587526859 UFRYKMIRASJUFV-FKAPRUDGSA-N 494.672 6.698 30 1 JKEF CCO[C@@H](C)Oc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886717 VXZXMTOEIJWZEV-QGZVFWFLSA-N 456.369 5.618 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(C(=O)O)c(F)cc2[nH]1 587958357 FLNWFWFKABRFSX-KTKRTIGZSA-N 472.689 9.151 30 1 JKEF C#C[C@@H](C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)C(C)(C)C)c(C)c2)n1CC 653793635 GOLNVBLQDIWRSG-QFQXNSOFSA-N 467.650 5.887 30 1 JKEF CCCCCCCOc1ccc([C@]2(CCCC(=O)OCC)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962911017 YBSFPNRULZSODA-SVEHJYQDSA-N 499.623 5.751 30 1 JKEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2cc(F)cc(Cl)c2)(C(F)(F)F)N1 963196353 TVMPNHMVAVXTAN-HOCLYGCPSA-N 476.175 5.556 30 1 JKEF Cc1cc(C)c2nc(N3CCOCC3)c([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cc2c1 963209762 XLVHJMRQPLMKCD-VEEOACQBSA-N 488.635 5.901 30 1 JKEF C=C(C)[C@@H]1C=C2[C@@H](C)CC[C@@H]([C@@H](CC(C)C)c3c(O)c(C=O)c(O)c(C=O)c3O)[C@]2(C)CC1 1772577788 XPBBGSUFXITKAY-OOIKHXIISA-N 454.607 6.523 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1-c1nnco1 1772619556 SDYXYDLUAVVDOV-OAQYLSRUSA-N 481.434 5.103 30 1 JKEF C=C(c1ccccc1)[C@@]12CC[C@@H](OS(N)(=O)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1 1857556069 TUITYPXKFZGOFR-REUBFRLUSA-N 465.659 6.513 30 1 JKEF CCCCCc1ccc(-c2cn(-c3c(C#N)c4nc5ccccc5n4c4ccccc34)nn2)cc1 1857574210 VNAVVPKRBQMXQZ-UHFFFAOYSA-N 456.553 6.493 30 1 JKEF CCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(Br)cc1 1857631267 IIIXAYIYIWGJFX-QHCPKHFHSA-N 483.516 6.755 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)C[C@H](O)[C@@]34C)[C@H]12 2356328772 GVYIGTMZMGNPPT-ZHTUWTMOSA-N 458.727 5.968 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356415664 RXZDJBWSJUDINR-AMCUAHLQSA-N 454.695 6.693 30 1 JKEF C=C1[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=C[C@H]12 2356426176 YIZFTMPJTQVPGK-PHSYGBSXSA-N 450.663 7.304 30 1 JKEF CC(=CC(=O)CC(C)C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 2356430909 VYQCXVOCHCSVIL-IZFRMSPJSA-N 482.661 5.195 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H](C)C(=O)O 2356630865 HTNUCKDQVIZWMJ-CNUPQTSHSA-N 468.722 7.688 30 1 JKEF C#CCCCC(=CCl)CC[C@H](C)C=CCCC(=O)NCCC(=CC(=O)N1C(=O)C=C[C@H]1C)OC 2356716377 KZVHAGNFWJIOMX-FGZHOGPDSA-N 489.056 5.015 30 1 JKEF CCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C 36294557 ODBQQEGUBFGYFS-UHFFFAOYSA-N 478.851 7.508 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 53295023 CDWZCBBLJKWMPF-UHFFFAOYSA-N 482.841 10.512 30 1 JKEF biogenic CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc(C#N)cc2)C1 82158554 UHPUIEQHNMWOHZ-VQTJNVASSA-N 488.035 5.974 30 1 JKEF O=C(C[n+]1cn([C@@H](c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc(F)cc1 95588984 WHAJDEGSUMMVQF-PMERELPUSA-N 461.516 6.335 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 103889446 MTWVNWNJWYSGSO-WBUWCROPSA-N 459.951 5.491 30 1 JKEF COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2ccc(C)o2)cc1 104096704 JSDGOODFNOWIEN-JEWZWZMKSA-N 489.593 6.603 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccccc2c2ccc(Cl)cc12 169339550 VYDZIJVLFUHHFA-PMERELPUSA-N 468.125 8.923 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 255260760 QGFZRJUQPWGMGR-QJGROCIOSA-N 454.783 8.971 30 1 JKEF biogenic CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@@H](C(C)(C)O)C1 473172566 XSFFQFMTHMLFBL-DVXSWTTMSA-N 498.704 6.299 30 1 JKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)nc2c(C)ccc3c2c1-c1ccccc1C3=O 586996434 NQXQFQOHRGWITQ-DEOSSOPVSA-N 498.623 5.632 30 1 JKEF C#CCN(Cc1nc2ccc(Br)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587189488 AQIABPUHEVEPPO-UHFFFAOYSA-N 487.357 5.105 30 1 JKEF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc(C#N)cc1 587742685 SVUHNJDNXXYNFF-BZQUYTCOSA-N 481.365 5.671 30 1 JKEF C=CCOc1ccc([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587800384 GKWPUKHFISCARR-LMKMVOKYSA-N 468.366 5.685 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2nc(C(F)(F)F)cc(O)c2c1 587891436 DUKHEPCEADDZNS-UHFFFAOYSA-N 471.237 5.116 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cc(C(F)(F)F)cc1Cl 587892669 KPGUNPZBQYNVPM-UHFFFAOYSA-N 455.090 6.029 30 1 JKEF Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(C#N)cc2)C(=O)c2ccc(O)cc2O)cc1 653679766 GJHJXPRFVBATAI-UHFFFAOYSA-N 470.916 5.235 30 1 JKEF CC(=O)[C@]1([C@]2(C)c3ccsc3CCN2Cc2ccco2)[C@@H](c2ccc(F)cc2)C1(C#N)C#N 962714980 SMPUNVJVCSWOCV-KYPHJKQUSA-N 459.546 5.160 30 1 JKEF CCOC(=O)CCC[C@]1(c2ccc(C#N)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188842 BADXYWFQMKGMDY-JDXGNMNLSA-N 463.581 5.658 30 1 JKEF CCCCCCCCC[C@]1(c2nc(N)nc(N)n2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199822 ZECZDRMCGGAKHU-VAVYLYDRSA-N 483.664 5.543 30 1 JKEF C=C[C@]1(C)CC[C@@H](C(=C)CN2CCN(CC(=C)[C@@H]3CC[C@@](C)(C=C)[C@H](C(=C)C)C3)CC2)C[C@H]1C(=C)C 1772627521 VBXYEHDOQQQHQJ-PBNHZRHQSA-N 490.820 8.086 30 1 JKEF N#C[C@@]1(Br)C(=NBr)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1 1857609739 WBHQCQNZVDPMHP-ICSRJNTNSA-N 456.137 5.730 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5C[C@@H]6CC[C@@H]7[C@H](CO)C=C[C@H](C3)[C@]67[C@@]5(C)N4)=CC(C)=C2C1 2356362619 GPRQFXOHPURYNK-RLLSBPAGSA-N 473.745 7.127 30 1 JKEF C=C(C)[C@@H](CC=C(C)C)CCc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1OCC)CC2=O 2356414200 HUTLBWFCXSHKAJ-UZTOHYMASA-N 450.575 6.684 30 1 JKEF C=C(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356490827 XANCISIMFMVUPX-NDJADXQPSA-N 482.793 8.986 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)CC2=C(CC(C)(C)O)C(=O)[C@]3(C)CCC[C@]3(C)C2)c1 2356594843 JJJJTQJVJRHYKV-WDYNHAJCSA-N 454.651 6.518 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)C3=CC[C@H]4[C@](C)(CCC(=O)[C@@]4(C)CO)C3=CC[C@@]12C)C(C)C 2356742150 WMGIVNDVJFWFEU-XGIQUMBPSA-N 498.704 5.717 30 1 JKEF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](NC(=O)NC(C)(C)[C@@H]3C=C4[C@H](C)CCC[C@]4(C)CC3)[C@H]12 2356793945 KUQPDGDACXQVLO-QZMFRLQHSA-N 468.770 8.024 30 1 JKEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccc(Cl)cc1Cl)C=CC2=O 28567028 IBTAXJDEDDWCAU-BEZTWCDFSA-N 477.384 6.042 30 1 JKEF CCCCCCCCCCCC[C@H]1C[C@@H](C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1 38150966 LEGXIMPSEODUMG-JYFHCDHNSA-N 456.715 7.688 30 1 JKEF C=CC(C)(C)c1cc2c(cc1O)O[C@@H](c1cc(CC=C(C)C)c(O)c(O)c1CC=C(C)C)CC2 39067607 QYAYOTREGBICCU-AREMUKBSSA-N 462.630 7.351 30 1 JKEF biogenic C/C(=N/OC(=O)c1ccccc1F)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1F 40877459 XWSOYUQFRUMRPA-PNODBXBWSA-N 488.321 6.613 30 1 JKEF Cc1ccc(S(=O)(=O)/C(=C/c2sccc2C)C(=O)c2ccc(Br)cc2)cc1 64503724 RFGUXNYNAJCEDY-DEDYPNTBSA-N 461.402 5.825 30 1 JKEF CC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(C)=O)C1c1cn(-c2ccccc2)nc1-c1ccccc1 72116454 BRZHVKLUKBQSCA-UHFFFAOYSA-N 487.603 6.869 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccccc1-c1ccccc1 95583201 MUCSAWBTCMRIFZ-UHFFFAOYSA-N 467.959 5.928 30 1 JKEF C=C[C@@](C)(CC/C=C(\C)CCC[C@H](C)C(=O)[C@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 101647952 KXTOXZSIGCDGHF-RDIYOKESSA-N 486.649 5.860 30 1 JKEF N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(OCc2c(F)cccc2Cl)cc1 169688827 UVHGQLPJEJGKND-JTWNBILESA-N 490.918 6.283 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)[C@@H](O)C[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 255269980 TWZQVWRJGBRSGC-QUDMXXGLSA-N 458.727 5.968 30 1 JKEF CCCCCCCCCCCOCC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H](C)OCCN1CCCC1 299814883 VMTBRZJXPPDZHJ-YUDMECHNSA-N 483.734 5.917 30 1 JKEF O=C(O)/C(Cc1ccc(Cl)c([N+](=O)[O-])c1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299839129 QFMBTFZTVRRTML-UCQKPKSFSA-N 485.736 5.774 30 1 JKEF Fc1ccc(-n2cnc3ccccc32)c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587159700 ULVDCKNZWQYLEX-UHFFFAOYSA-N 464.344 6.746 30 1 JKEF C=CCc1cccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587203140 IGYKEKCNCFJKSB-DEOSSOPVSA-N 469.541 5.392 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H](C#N)c2nc3ccccc3s2)N1 587858235 PKVSTEPIDMCGLY-MJECEPGDSA-N 492.417 6.283 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587963496 YNOAMJHJBILJIN-NDIHOMSCSA-N 472.576 6.821 30 1 JKEF CO/N=C(\Cl)c1cc(/C(=C\CCCc2nc(C)no2)c2ccc(C#N)cc2)cc(C)c1OC 653831355 XHBSSNLDQFXWEQ-WTXWQOEVSA-N 464.953 5.568 30 1 JKEF C[C@]1(c2c(C(F)(F)F)ccc(Br)c2F)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962773727 XMFRSKQTTQQDTN-DYVFJYSZSA-N 484.209 5.516 30 1 JKEF Cc1cc([C@@]2(c3cccc(Br)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)ccn1 963186119 GREFFVWRQHCVFJ-WDYNHAJCSA-N 494.436 6.567 30 1 JKEF N#Cc1cccc([C@@]2(c3ccc(C4OCCO4)cc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963200490 DTLKPKSFFFQGDC-VTIYRKAUSA-N 497.598 6.019 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1 1772622042 LFQTZPFWNJJUAA-OSRVRYBMSA-N 494.509 7.197 30 1 JKEF N#CCc1ccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)cc1 1772627095 ICEAZQIIYVSGLB-NTCAYCPXSA-N 487.588 6.598 30 1 JKEF CCCCCCCN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 1857574557 KJFYKBCYSRGUJE-NFJKTXFASA-N 452.392 5.356 30 1 JKEF COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F 1857611098 WRXRCDCZKADEPR-UHFFFAOYSA-N 484.433 6.035 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4C(C)(C)OC(=O)CC[C@]4(C)C3=CC[C@]12C 2356375260 XBUGEWAGQYVNMD-AQPUXNTPSA-N 454.695 7.449 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@H]21)C(=O)O 2356412495 RLFZYZCGNMPIGP-UOZFJENUSA-N 468.678 6.787 30 1 JKEF CC(=O)O[C@@H]1C(C)=C(CC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc21 2356545773 ZQNSRVPXHUVCGC-JQASONJCSA-N 494.760 9.579 30 1 JKEF C=C(CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356603367 APJOFEJODFTKNC-IELYLMQASA-N 472.754 6.357 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)(C)C 2356621382 ZISNJVSNMDLLAY-GKMNWVSQSA-N 468.766 8.762 30 1 JKEF C=C1CC[C@](C)([C@H](C)CC(=O)C=C(C)C(=O)O)[C@]12CC[C@@H]1C2=CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 2356720588 DEWPUKVVTOOKSM-MSMSDSOGSA-N 466.662 6.707 30 1 JKEF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)[C@H](C=O)C(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 2356751369 XUBCPPZSYPOGOB-CTHGOYEASA-N 472.710 5.984 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)[C@H](OC(=O)C=Cc1ccccc1)C[C@]1(C)O[C@]3(CC[C@@]21C)COC(=O)C3 2356855829 RTQDZNDSWVKNCD-POZDOAOVSA-N 464.602 5.639 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/[S@](=N)(=O)c2ccccc2)C[C@@H](O)C[C@@H]1O 13586745 DWIZTEIFALXVQB-DFLQWBQASA-N 481.702 6.383 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC[C@]13C 13834922 OTERWHWGILYGNL-WDJVMFSYSA-N 450.663 7.138 30 1 JKEF CCCCCC(O)(CCCCC)CCCCCCCCC1=C(O)C(=O)c2ccc(=O)[nH]c2C1=O 16922830 YQLPFERSLGJEMU-UHFFFAOYSA-N 473.654 6.579 30 1 JKEF O=C(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 36177767 NJQCPAGMVUTFCD-UHFFFAOYSA-N 482.220 6.827 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]2CCC)C[C@@H](O)C[C@@H]1O 37865395 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478.328 5.201 30 1 JKEF C=CCc1cc(OC)c(O[C@@H](C)[C@H](OCCCCCC)c2ccc(O)c(OC)c2)c(OC)c1 206028593 CVIPDAFYFGICAC-SIBVEZHUSA-N 458.595 6.252 30 1 JKEF C=CC[C@]1(O)CCC(C)=CCC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)c2ccc(cc2C(=O)O)C1 253636342 YENPUEYHRDEXGM-YXJAXJIOSA-N 494.760 8.717 30 1 JKEF C=C(C)[C@@H]1O[C@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 299846889 UNNXMCWXOOFOBL-HVVIKVJSSA-N 470.694 5.463 30 1 JKEF COC(=O)c1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c1 586975190 BROVJNQRHMFRCP-UHFFFAOYSA-N 483.753 5.878 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2cc1Br 587022649 UAJZMANMKYTHRW-UHFFFAOYSA-N 498.490 7.779 30 1 JKEF N#Cc1cc2nc(Cc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)[nH]c2cc1C#N 587245264 RXWATHQURGBLNI-UHFFFAOYSA-N 495.542 6.258 30 1 JKEF CCCCOC1=C(OCCCC)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587352271 WDFUHOBPVJFGQP-RLWLMLJZSA-N 454.494 5.057 30 1 JKEF 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587834998 UWKUGLCFBPLTPW-PWECECGKSA-N 486.381 5.646 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(-c3ccc(C)c(C)c3)cc(C(=O)O)c2C)cc1 587906733 QDKMXWSLNTWONY-UHFFFAOYSA-N 469.968 6.830 30 1 JKEF COC(=O)c1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2c1OC 587965778 XLKVUJWHDYWPLJ-ICJANLKTSA-N 480.649 6.295 30 1 JKEF CC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962926642 YGODRYBOWJEETO-RBJSKKJNSA-N 489.930 5.107 30 1 JKEF CCC(C)(C)[C@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963177580 DCLNTAUUOYQHCR-HTAPYJJXSA-N 450.888 5.509 30 1 JKEF CC(C)(C)OC(=O)n1ccc2ccc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc21 963196161 QNBPFEFGHVTNKW-NSOVKSMOSA-N 463.581 6.637 30 1 JKEF CN1Cc2cnc3ccc(-c4cnc5ccccc5c4)nc3c2N(c2ccc(C(C)(C)C#N)cc2)C1=O 1772597098 HJMDFNGNFYKJHI-UHFFFAOYSA-N 484.563 6.350 30 1 JKEF C=CCO[C@H]1O[C@H](CN)[C@@H](OCCCCCCCCC)[C@H](OCCCCCCCCC)[C@H]1N 1772603386 QFHNKUFGMROQAW-ACFIUOAZSA-N 470.739 5.472 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]34C)[C@H]12 2356393100 ZYVYVSDVVCCWKV-YRHSVDIQSA-N 486.737 6.149 30 1 JKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)C[C@@H](O)C4=C(C(=O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@@]45C)[C@@]3(C)CC[C@]12C 2356420896 QZYBLSBBEUUBNS-QXJCGFFKSA-N 456.711 6.319 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(C)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356429634 CGATYQDJHUNDQC-WEFWAVMFSA-N 472.710 6.062 30 1 JKEF C=C(C)[C@@H]1C=CC2=C3CC[C@](C)([C@H](C)C[C@]4(O)C=C(C)C(=O)O4)[C@]3(C)CC[C@H]2[C@]1(C)CCC(=O)O 2356453903 PXUVKOROGDHWDC-PKNSSRKISA-N 482.661 6.351 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C)C(C)C 2356618428 SBZFZCQHEBJUDP-HFLDLHGRSA-N 472.710 6.067 30 1 JKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]23C(=O)O[C@@]4(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@H]1O[C@@]143 2356747015 JFOQUYRXHWENJD-XEOSXZQDSA-N 454.651 6.024 30 1 JKEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@@H]12 2356839099 RFQFEYQJVHXOQB-WXIZQPGUSA-N 468.554 5.595 30 1 JKEF COC(=O)[C@H](Cc1ccccc1)NC(=O)CC=CC=CC=CC=CC=CC=CC=C(C)C(C)=O 2356855547 RELAEQZDKAWJBC-MHZLTWQESA-N 459.586 5.150 30 1 JKEF C/C(=C\CC/C=C(\C)CC/C=C(\C)CC[C@H]1SC1(C)C)CC/C=C(\C)CC[C@@H]1OC1(C)C 5840387 FQVRTIUYKGARMY-KOGZRXFKSA-N 458.796 9.744 30 1 JKEF COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccnc4)c(OC)cc23)c(Cl)cc1Cl 14945471 RWLDBVRQBAPJBL-UHFFFAOYSA-N 475.335 5.969 30 1 JKEF C=C[C@]1(C)COC(=O)[C@@]12O[C@@]1(c3ccccc3)[C@@H](C2=O)[C@@H]2[C@H]1C(C)=CC[C@@H]2[C@H](C)CCC=C(C)C 34587119 HPOOJUSGIAKESV-FUPDMQGESA-N 474.641 6.180 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 42964543 WNJVGXMJFSDSBX-UHFFFAOYSA-O 492.746 8.648 30 1 JKEF CCCCCCCCCCCC[C@H](O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 43226540 KDIHVFKNKZYJKN-PMERELPUSA-N 490.776 7.164 30 1 JKEF CCCCCCCOC1=C(C)C(=O)C(/C=C(\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O 43335092 YLTLBKDFVLVGQD-PTGBLXJZSA-N 467.606 5.925 30 1 JKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(OCCN3CCCC3)c2)ccc2[nH]ccc12 45245644 IWZNOWDHBWUZLK-BQYQJAHWSA-N 463.585 6.132 30 1 JKEF CCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 49762962 WUASAQUWCDRMCR-UHFFFAOYSA-N 451.394 7.085 30 1 JKEF Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] 53243020 RITPPDRMGUGUHP-UHFFFAOYSA-N 483.278 6.290 30 1 JKEF COc1cccc([C@H]2O[C@@H](c3cccc(OC)c3)[C@H](C)C(=NNC(=S)Nc3ccccc3)[C@H]2C)c1 71317077 OWQODBYAPCNBAX-DCCACGOPSA-N 489.641 6.131 30 1 JKEF O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(OCc2cc(Cl)ccc2Cl)cc1 72178707 YFYYCSCAIOIGCB-KGVSQERTSA-N 450.325 6.049 30 1 JKEF CCN(Cc1ccccc1)C(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(C#N)cc1 82158959 WZJBDGOQEQUTLK-SFTDATJTSA-N 453.590 5.160 30 1 JKEF CC1(C)[C@H]2C(=O)C=C3C[C@]4(C)CC[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@H]1O 95913387 QLFHDTVFRVKLCZ-ZSHWKUKDSA-N 472.710 5.291 30 1 JKEF biogenic,in-vitro CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OCC(=O)O 96176479 LTOPYZFRLCROFQ-HSZRJFAPSA-N 491.565 5.394 30 1 JKEF COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 100777681 RMIVRCBSQPCSCQ-ZQAKYQAUSA-N 484.721 6.501 30 1 JKEF endogenous,in-man O=C1C(=O)c2ccccc2C(=O)/C1=C(\c1ccc(Cl)cc1)c1c(O)c(O)c2ccccc2c1O 169714732 XPNFJTIEOLFBIQ-VZCXRCSSSA-N 470.864 5.060 30 1 JKEF CC(C)=CCC/C(C)=C/[C@H](c1cc(O)cc(C)c1O)c1oc2c(c1C)C[C@@]1(C)C(=C2)C=CC(=O)[C@@H]1C 198963291 KLHBHFMAYAEIBY-MNRJKTHESA-N 486.652 7.853 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C=O)[C@H]5CC[C@]43C)[C@H]2C1 238785110 MQUFAARYGOUYEV-UWEXFCAOSA-N 486.693 5.383 30 1 JKEF C=C1[C@@H](C)[C@H]2[C@H]3CC[C@H]4[C@@](C)(CC[C@@]5(C)C(C)(C)[C@@H](O)CC[C@]45C)[C@]3(C)CC[C@@]2(C)C[C@H]1O 255281768 XSIUZEYTOYRGHK-RFBFTCFQSA-N 456.755 7.386 30 1 JKEF CCCCCCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCCCCCC)c2)cc1 299823921 CDSSDTPLADWNSN-UHFFFAOYSA-N 494.852 9.770 30 1 JKEF O=C(NO)[C@@H](c1ccccc1)c1c(-c2ccc3ccccc3c2)n(Cc2ccccc2)c2ccccc12 299865990 VANSONOWPRVKHL-PMERELPUSA-N 482.583 7.147 30 1 JKEF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 587072237 PJULVZWBMJGPTG-QDCLNSNXSA-N 461.190 6.870 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c2cc1Br 587113644 WFIMDAAEZWKMRQ-UHFFFAOYSA-N 472.349 7.089 30 1 JKEF N#Cc1ccc([C@]2([C@H]3CC[C@H](C(=O)O)CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587339615 SFXCBYCGWXGDBG-VPHGXCBUSA-N 485.511 5.548 30 1 JKEF CCCCCCCCCCCCC[C@H]1C(=O)C(OC)=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587404398 XPNUZZDYNLWCGX-KCWXNJEJSA-N 483.649 6.281 30 1 JKEF CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3[C@@H]4C[C@@]5(CO5)C5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587491114 NDHRZBFUKBQKIH-WGACLUKISA-N 488.624 5.736 30 1 JKEF C[C@@]1(/C(Cl)=N/Nc2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546508 OGGJKNSYLJCNPW-CPZYJTIESA-N 487.737 5.539 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587596752 RSKGHYQAUTYNGV-BOCWGRARSA-N 471.553 6.130 30 1 JKEF CCOc1ccc(C=Nc2ccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)cc1 587742578 SEZLWKGUTOPRLC-QUGAMOGWSA-N 481.409 6.535 30 1 JKEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(COc2ccc(C#N)cc2)c1 587862167 GGOCGDZYHMOMOA-UHFFFAOYSA-N 477.442 5.717 30 1 JKEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1NC(=O)OC(C)(C)C 587880810 CZHPKWBWKACULN-UHFFFAOYSA-N 463.361 5.059 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C(F)(F)F)cc1C(F)(F)F 587892048 WZDBHZXOXBPAIW-UHFFFAOYSA-N 455.185 5.136 30 1 JKEF Cc1nc(Cc2ccc(Cl)cc2)sc1[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963196549 XEXQOSRSAJDHMX-WNJJXGMVSA-N 484.068 7.082 30 1 JKEF Cc1cccnc1[C@]1(c2ccc(C#N)cc2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862699 DUSFICGUCRRCJH-HLADLETHSA-N 497.595 5.499 30 1 JKEF N#Cc1ccc(Nc2cc(F)c(C(=O)c3ccnc(Nc4ccc(C#N)cc4)n3)c(F)c2)cc1 1772580223 NPMUADHSXOOJTC-UHFFFAOYSA-N 452.424 5.216 30 1 JKEF Nc1ccc(C(=O)/C=C/c2cc3c([nH]c4ccccc43)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 1857583653 MVIHOZRIKZOKSZ-BUHFOSPRSA-N 457.455 6.880 30 1 JKEF NCCC1=C[C@H]([C@H](C=O)CCCCC[C@@H](CC=CCCC(=O)O)Cc2ccc(O)cc2)CC1 2356305291 RYZYHUVSKHTHDN-DFCKQENNSA-N 455.639 5.813 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc4)C3)CC3(CCCC3)[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C 2356524377 BKUKTRNSBQAYFV-OAMXDUQOSA-N 472.757 8.389 30 1 JKEF CCCCCCC=CCCCCC[C@@H](CC(=O)O)C[C@@]1(c2ccccc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c1cc(OC)cc(C2=Cc3ccccc3[C@@H](CC(C)=O)N2c2ccc(C#CCCO)cc2)c1 95568599 REFKWAOIHLDMDY-SSEXGKCCSA-N 467.565 5.476 30 3 JKEF COc1ccc(OC)c(C/N=C(\O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)c1 9559755 ZJWKGFWMIZRUOJ-FTJBHMTQSA-N 469.541 5.252 30 1 JKEF Cc1cc(SC2=C(O)O[C@@](CCc3ncsc3C)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 26397605 FZVSEIOEFSDZOA-AREMUKBSSA-N 489.703 6.386 30 1 JKEF COC1=C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C(C)(C)C1=O 29392195 UTGSTAURDGZBLV-XRGYSQAUSA-N 482.705 7.192 30 1 JKEF C#C[C@@H](O)/C=C/CCCCCCCCCC/C=C\CCCCCCCCCC[C@H](O)C#CC#CCO 34212580 MDQMZCYWVJQDMR-DBMWWERTSA-N 496.776 7.255 30 1 JKEF CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C[C@H](O)COc1ccc(C#N)cc1 34608019 DJQSNUJALDBVKV-JYFHCDHNSA-N 484.518 5.459 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=S)Nc1c(OC)cc(OC)cc1OC 36349688 JRGHTLVAIOENFA-SEYXRHQNSA-N 463.728 8.489 30 1 JKEF CCCCCCCCS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 43328019 CEQKLHLHUJCDCG-UHFFFAOYSA-N 487.109 6.422 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OCCCO[P@@](=O)(O)O[C@H](C)[C@@H](N)C(=O)O 49678425 VUXNYHHUFOTRRK-IFMALSPDSA-N 495.594 5.335 30 1 JKEF C=C(C)[C@@H]1CC[C@]2([C@H]3C=CC(=O)O3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 49781324 QGJJRNGAADQWML-ASYSZJHFSA-N 494.760 7.487 30 1 JKEF CCOc1ccc(Br)cc1/C=C/C(=O)/C=C/c1cc(Br)ccc1OCC 66258910 IZEFIVCHNLJAAI-NXZHAISVSA-N 480.196 6.305 30 1 JKEF Cc1c([C@@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N 71318583 OZRJTNXVIRAQAD-HXUWFJFHSA-N 464.598 5.924 30 1 JKEF CCc1cccc(NC(=O)N2CCc3nc(-c4ccc(C#N)cc4)nc(-c4ccccc4C)c3C2)c1 71341877 ULJQZILPUMWHJT-UHFFFAOYSA-N 473.580 6.143 30 1 JKEF COc1ccc(Oc2nc(N[C@@H]3CCc4ccccc43)nc(N(CCC#N)Cc3ccccc3)n2)cc1 82066469 VZYSYXUBLOOIDO-AREMUKBSSA-N 492.583 5.692 30 1 JKEF CCCCCC/C=C\C[C@H](CCCCC)CCC[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O 85505969 BYASYTZXYBHQJI-GHRKTBGOSA-N 472.754 8.601 30 1 JKEF biogenic,in-vitro C=C1CC[C@@H]2[C@@H]([C@H]3[C@H]1CC[C@]3(C)[C@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 100782632 IEWHEHWXBLPFER-VQYPIYJMSA-N 454.607 6.213 30 1 JKEF endogenous,in-man CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2cccc(O)c2)/C1=C(\O)OCCOC(C)C 104033514 XHRLUXHDCKLXEN-KKKOCZFWSA-N 467.587 5.624 30 1 JKEF CC(C)n1c(=O)oc2cc(NC(=O)[C@H]3CC[C@@H](Oc4cc(C(F)(F)F)ccc4C#N)CC3)ccc21 169700831 ZPABSALHRDBLAL-RHDGDCLCSA-N 487.478 5.642 30 1 JKEF CCCCCCCCCCC[C@@H](O)CCCCCCCOC(=O)CCCCCCCCC 238755337 SKKISEUJQJBSDY-MUUNZHRXSA-N 454.780 9.293 30 1 JKEF CON=C1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C 253679173 ZVNAOYPTGIUYRO-GJIZTULQSA-N 497.720 7.054 30 1 JKEF CCCCCCCC(=O)NCCCc1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587228377 QAQYGDTYJGOLKV-UHFFFAOYSA-N 452.437 5.770 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\C(=O)c2ccccc2)(c2ccccc2)N1 587814786 IYBKQDUFJMNCIM-FSBIFZROSA-N 450.351 5.805 30 1 JKEF Cc1ccc(N2CCC(NC3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1 618011789 JTIJXISVPIUHQX-UHFFFAOYSA-N 455.650 5.446 30 1 JKEF CC(C)(C)c1cc(/C=C2\C(=O)c3ccccc3[C@]23NCCc2ccc(O)cc23)cc(C(C)(C)C)c1O 963353288 QCNBDVYXPMHVQB-NYGSHHGDSA-N 481.636 6.362 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)cc1-c1cn[nH]c1 1772569928 VFLNJJWBOBRCBZ-QFIPXVFZSA-N 465.435 5.101 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CC3)c2)cc1 1772643597 LHCSQNYECDVWLW-VWLOTQADSA-N 459.611 6.073 30 1 JKEF COc1cccc(C(=NCCCCCCCCCCCCN=C(NO)c2cccc(OC)c2)NO)c1 1857551517 LKWWQPIRJBMYQM-UHFFFAOYSA-N 498.668 5.756 30 1 JKEF Cc1cc(C)cc(C(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)c1 1857638706 SIUZAYVGOKVUJD-UHFFFAOYSA-N 481.599 7.611 30 1 JKEF CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3scc(N4CCCC[C@@H]4C)c3c2)cc1 1857757985 CMGIOJLBYQYPTK-UGKGYDQZSA-N 471.630 5.722 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)[C@H](O)C[C@@H](O)C(C)(C)[C@H]1CC3)CO 2356340918 BCPVGTFKCLYHMI-PBGSTRFUSA-N 472.710 5.601 30 1 JKEF C=C(C)[C@H](Cc1cc(OC)c(C)cc1O)C(=O)[C@@H]1[C@]2(C)CCC[C@]2(C)[C@]12C[C@H](O)C(C)(C)O2 2356395798 WXEWJAGTBBUBRR-YPMKOCOHSA-N 456.623 5.138 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C(=O)C([C@@H]3CC[C@H]([C@H](C)C=C[C@H](C)C(C)C)[C@]3(C)CC=O)=C[C@@H]3O[C@@]32C1 2356437801 IGQJOYAWRCPQQD-XFKHIVFZSA-N 484.677 5.861 30 1 JKEF C=C(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@]35CC[C@]12C)[C@@H](O)C[C@H](O)[C@]4(C)C(=O)O 2356464185 AQNNINVBKDUNJN-PVEAISNZSA-N 486.693 5.383 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4cc[nH]c4)C3)C[C@H]3[C@H](CCC[C@H]3CO)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356674696 RALKKXOYSVAWPF-UPEGEYBESA-N 477.733 6.546 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OC)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356684884 ZZBUZHBFFRCKTI-YCPGXKQLSA-N 470.738 7.751 30 1 JKEF CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc(O)cc2)c1 2356710271 WHKAWTUXXWBISK-UHFFFAOYSA-N 474.597 6.730 30 1 JKEF CNC[C@@H](C)CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1Cc1c[nH]c2ccccc12 2356767703 FRPNVVKOLHPFIU-NRFANRHFSA-N 490.644 5.820 30 1 JKEF CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2C4=C(C(C)C)C(=O)C[C@]4(C)CC[C@@]23C)C1(C)C 2356817383 DKJREZNUUUHUKT-QMYPGDCESA-N 482.749 7.919 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2C4=C(C(C)C)C(=O)C[C@@]4(C)CC[C@@]23C)C1(C)C 2356817384 DKJREZNUUUHUKT-SDVIHWDISA-N 482.749 7.919 30 1 JKEF CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 13726526 MVJGXHDGHVCSQW-UHFFFAOYSA-N 496.549 5.118 30 1 JKEF CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@@](=O)(O)OCCCC 43408906 YYUBIDYHAKDXAO-QFIPXVFZSA-N 485.668 6.319 30 1 JKEF CCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 43587130 UKRDMGONXUPVIC-CUNXSJBXSA-N 494.742 6.233 30 1 JKEF CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc3)C(=O)[C@@H]12 58487292 AQMUICJXCCWPKG-CUMYMKLYSA-N 455.599 5.171 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCCCC 85974341 GZDHMHSDMDWLIJ-CZNDPXEESA-N 496.905 11.061 30 1 JKEF endogenous,in-man C=CC[C@](NC(=O)NC1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1 95556842 YBPXSXYODHIGLP-NRFANRHFSA-N 455.883 5.954 30 1 JKEF C#CCN(C)[C@H](C)Cc1ccc(OCCCCNc2c3c(nc4ccccc24)CCCC3)cc1 95590966 QGMXFCSIUUOMFC-HSZRJFAPSA-N 455.646 5.881 30 1 JKEF C=CCn1c(=O)c([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3c2c(=O)oc2ccccc32)cc2ccccc21 103166678 XFCUSQONTATVOE-XMMPIXPASA-N 479.532 5.461 30 1 JKEF N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc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c1cc2nc(-c3csc4c3CCOC4)[nH]c2cc1Br 587032165 QBVVQRFGNAEOHY-UHFFFAOYSA-N 463.441 6.866 30 1 JKEF N#Cc1ccc2nc([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2c1 587221762 IBFUEOCZMKNEIB-NDEPHWFRSA-N 470.532 6.063 30 1 JKEF CCCCCCCCCCCCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353008 KRYLZDHINWWGJW-JDXGNMNLSA-N 468.653 8.740 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCc3ccccc3C#N)c(Br)c1)O2 587377487 MZEVJXPIMMOMMD-HSZRJFAPSA-N 463.331 5.497 30 1 JKEF CCCCCCCCCCC[C@@H]1C(=O)C(OC)=C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587477743 IQULQYOHFJSKDH-KPURRNSFSA-N 484.633 6.268 30 1 JKEF C#CCOc1c(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587539742 JDFHRQYQSJFCBI-SIKLNZKXSA-N 485.717 5.523 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C(Cl)=N/Nc2ccc(Br)cc2)N1 587683662 VMPRZDXEOXJFFA-HQTDAITPSA-N 489.614 5.765 30 1 JKEF CCCCCC1CCC(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883464 LXVMOGZSDQGVJS-UHFFFAOYSA-N 470.484 7.558 30 1 JKEF COc1ccc2c(c1OC)[C@]1(/C(=C/Nc3ccc(C(C)=O)cc3)C(=O)c3ccccc31)N(C)[C@H](C)C2 962622338 BRFAGMATEQJSEW-DHTOWFRESA-N 482.580 5.219 30 1 JKEF COc1cc2c(cc1OC)[C@]1(/C(=C\c3ccccc3[N+](=O)[O-])C(=O)c3ccccc31)N(C)[C@@H](C)C2 962636003 VMICZGCVUALJBA-KTYSYAAVSA-N 470.525 5.012 30 1 JKEF CCCCCCCCCCCCC[C@@]1(c2ccccc2)NCCc2cccc(-c3ccccc3)c21 962667037 UXVKKQXCQSFRFA-UMSFTDKQSA-N 467.741 9.444 30 1 JKEF CCOC(=O)CN/C=C(\C(=O)c1ccccc1)[C@]1(c2ccccc2)c2c(F)cccc2C[C@@H]2CCCN21 963111534 OVFPNLPHJPAPPZ-YQBQARKXSA-N 498.598 5.009 30 1 JKEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CCCCCCC#N)c1ccc(F)cc1 963144691 MBLAHPZTBLKVRY-CJFMBICVSA-N 487.597 5.636 30 1 JKEF CCCCCCC#Cc1c(CCCCCC)oc2nc(=O)n(Cc3cn(Cc4ccccc4)nn3)cc12 1772648598 GCXALZKYKQJVDZ-UHFFFAOYSA-N 499.659 6.122 30 1 JKEF C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC2=C[C@@H]1OC2=O 1857596127 FSBSFMHBVGGKLN-ZCNNSNEGSA-N 488.424 6.424 30 1 JKEF N#Cc1c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)nc(S)nc1-c1ccc(Cl)cc1 1857629853 ZRPQAXDLQSGNMT-UHFFFAOYSA-N 498.955 5.392 30 1 JKEF C=CCC[C@H](C(=O)NC(C)(C)C)N(C(=O)[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)c1ccccc1 1857633115 LYLWNABFZDAIJA-AYWVHJORSA-N 492.660 5.684 30 1 JKEF CC[C@H](C)Oc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O[C@H](C)CC)c(OC)c2)cc1 1911572392 CUFGTHSNNYYCQR-OLNHUYKUSA-N 450.575 6.787 30 1 JKEF C=C(C)[C@@H](CC=C(C)C)CCc1c(O)cc(OCC)c2c1O[C@H](c1ccccc1O)CC2=O 2356349834 OSSXZDKQIJEWEX-DFBJGRDBSA-N 450.575 6.684 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](C(C)=CC(=O)CC(C)C)CC[C@@H]4[C@@H]3CC(=O)[C@H]2C1 2356561039 NNJNJKTVHSCYBF-RJFPPYQKSA-N 454.651 6.238 30 1 JKEF COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](C[C@@H]4[C@H](C(C)=CC(=O)C=C(C)C)CC[C@]42C)OC(=O)C[C@]13C 2356629865 SPMYJPIKJGOLOZ-KJFKXEJUSA-N 498.704 6.458 30 1 JKEF C=C[C@@H]1CN2Cc3c([nH]c4ccc(O)cc34)C[C@@H]2C[C@H]1C[C@@H]1c2[nH]c3ccccc3c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c1ccc(-c2nn(-c3ccccc3)cc2/C=N\n2c(-c3cccs3)n[nH]c2=S)cc1 12340719 ARJQCZAEQUEAPX-QRVIBDJDSA-N 473.543 5.312 30 1 JKEF C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC)c1 13524762 YRFVHZDICLGQKI-UHFFFAOYSA-N 459.428 5.779 30 1 JKEF CC1=C(CCC2=C(C)C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)CCC(=O)C(C)(C)O[C@@H]2CC1 14710732 VKIJOVXDKUKSCD-GOQOSDJISA-N 482.661 6.517 30 1 JKEF biogenic 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MGFNEAUZUQOSFL-BYRHYPAISA-N 484.677 5.022 30 1 JKEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@H]12 2356839100 RFQFEYQJVHXOQB-XNJDPCDZSA-N 468.554 5.595 30 1 JKEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]12C 5640840 VOUDTVRGPAGHGA-PWNQOJKVSA-N 466.574 5.350 30 1 JKEF Cc1sc(C)c2[nH]c([S@](=O)Cc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn3)nc12 13448882 VBXAKCZIQVITSV-HKBQPEDESA-N 489.438 5.156 30 1 JKEF C[C@@H](O[C@@H]1CN(C(=O)N(C)C)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 28961633 ZADBRRWPUCQOJX-CAYVGHNUSA-N 492.435 6.091 30 1 JKEF C#Cc1c(C(=O)NN2C[C@H]3CCC[C@@H]3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 36294669 ULRUFKHACATFKA-HZPDHXFCSA-N 499.829 5.858 30 1 JKEF CCOc1nc(-c2ccc(Cl)cc2)c(SC2CCCCC2)c(-c2ccc(N(C)C)cc2)c1C#N 49036894 KGCGLNXYLSUFPX-UHFFFAOYSA-N 492.088 7.830 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)N1CCc2cc(OC)c(OC)c3nccc1c23 49867363 UFWUFUAJRYPASZ-UHFFFAOYSA-N 496.736 8.403 30 1 JKEF C=C(C)[C@@H]1C[C@]2(CC=C(C)C)CC(=O)[C@@H](C(O)=C(C(=O)c3ccc(O)c(O)c3)C2=O)C1(C)C 53174598 VEEKTRKRLASDJR-NIIFMQKASA-N 452.547 5.216 30 1 JKEF O=C(Nc1ccccc1)O/N=C(\C1CCCCC1)[C@H](CN1CCc2ccccc2C1)C1CCCCC1 58534191 NLODKTVSVGPPGJ-IJONZHQUSA-N 487.688 7.426 30 1 JKEF CCS[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 69482295 KIOHVLMJLCGAQA-LXYAWDKCSA-N 460.768 7.299 30 1 JKEF biogenic,in-vitro N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccccc1OCc1ccccc1 95582924 JDLWIABQPBSPGX-UHFFFAOYSA-N 497.985 5.840 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C)[C@@]4(C)CC[C@@]3(C)[C@H]2C1 95914141 QHONUEZGTQYXKH-UMMHXVJRSA-N 480.645 6.373 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCC(=O)N1C(=O)CS[C@H]1c1ccc(Cl)cc1 98083154 FOQNNCGBULFEPB-VWLOTQADSA-N 452.104 7.922 30 1 JKEF CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 100091839 KJNZESBAHPOZTI-DYGSJVQXSA-N 498.667 5.442 30 1 JKEF in-vitro CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccccc2)[C@@]13C(=O)O 101357507 MQDVQACAJARLJR-XUHBBEITSA-N 450.575 5.158 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccccc1O)=C1/C(=O)O[C@H](CO)C1=O 101515367 YXOQBEDZYUTFGI-SPICPHANSA-N 473.654 5.704 30 1 JKEF Clc1ccc([C@H]2N[C@@H](c3ccc(Cl)cc3)[C@H]3CCC[C@H]2C3=NOCc2ccccc2)cc1 101984634 IACDLWVURGDEMB-POTDNYQPSA-N 465.424 7.368 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2cccc(Cl)c2c2ccccc12 169339588 OIOIAQSMEALIMH-GDLZYMKVSA-N 468.125 8.923 30 1 JKEF C=C1CC[C@@H]2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CCC1=CC[C@H]2C(=O)c3ccccc3C(=O)[C@H]2C1 253690272 RESNFVRWXUUKDH-PUALFJCTSA-N 488.668 7.140 30 1 JKEF CCCCCCCCOc1cc2nc(COc3ccc(Cl)c(CC)c3)[nH]c2cc1Br 587052651 FYLZNWCDXPXSEY-UHFFFAOYSA-N 493.873 7.860 30 1 JKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587567920 FVHRQGBHTHRDSV-GHVWSFOVSA-N 477.516 5.955 30 1 JKEF Cn1c(-c2ccccc2)c([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587578909 SGDJKUMQUGLWOB-JOMNFKBKSA-N 486.527 6.322 30 1 JKEF O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658363 NCBOEMYBFCRQKT-UHFFFAOYSA-N 480.339 5.929 30 1 JKEF C=CCOc1ccc([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)c1 587800385 GKWPUKHFISCARR-PUAOIOHZSA-N 468.366 5.685 30 1 JKEF C[C@@]1(c2cc(Cl)cc(OC(F)(F)F)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962695983 FBEHQIBFCBKWCW-WBVHZDCISA-N 471.756 5.259 30 1 JKEF FC(F)(F)c1cccc2c1[C@H](c1ccc(C(F)(F)C(F)(F)F)nc1)NCC21CCOCC1 962950058 DLLROYVHKNBMMI-KRWDZBQOSA-N 466.372 5.495 30 1 JKEF CCCCCCCCOc1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963178892 FFKDRZNODHAARO-NOZRDPDXSA-N 497.985 6.961 30 1 JKEF C/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1sc(-c2ccccc2)nc1C 1772603544 UNRFEAWLWLPTTC-AFUMVMLFSA-N 469.433 6.841 30 1 JKEF COc1ccc2cc([C@H]3C(C(C)=O)=C(C)Oc4nc5c(c(N)c43)CCCCC5)c(Cl)nc2c1 1857597759 SDTJFFGFNUZPIU-QFIPXVFZSA-N 463.965 5.530 30 1 JKEF CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCc3cn(C)c4ccccc34)C2)cc1 1857629986 NCBPZHRFEGGUDB-IAPPQJPRSA-N 471.645 5.064 30 1 JKEF Cc1ccc(N2C(=O)[C@]3(C4=C(Nc5ccccc53)c3ccccc3C4=O)C3=C2CC(C)(C)CC3=O)cc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c1ccc(C/N=C(\O)[C@H]2c3ccccc3C(=O)N(CCOC)[C@@H]2c2cn(C)c3ccccc23)cc1 9561131 RHDVGRGQXIEJEP-URLMMPGGSA-N 495.623 5.825 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 13558247 LATGKTDHMUSUBJ-UWJLRRBSSA-N 470.694 7.350 30 1 JKEF CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2sc3ccccc3c2C(C)(C)C)=C(O)O1 26149526 ZQKACQVOBUUWNB-NDEPHWFRSA-N 496.694 7.741 30 1 JKEF C=CCN1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C 27720356 FBSHJXXGQSOOEU-AFKLWXAFSA-N 469.629 5.339 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 29404393 NZYXBLIGCMEVBG-IRPMOPFJSA-N 483.737 7.731 30 1 JKEF COc1ccc([C@@H]2CC(=O)N(C3=CC(C)(C)Oc4ccc(C#N)cc43)C2)cc1OC1CCCC1 29463790 LNGGEHCYXMDZJP-HXUWFJFHSA-N 458.558 5.416 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)(C)O)C1 35033172 GHCMVAGUGMRMMA-OEFJRIGNSA-N 458.683 6.253 30 1 JKEF C[C@@H](CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C(C)(C)O)OCCC[C@H]4[C@]3(C)CC[C@@]12C 36410960 WWWOCVBEDWYMAJ-YTXZDOLYSA-N 460.743 7.149 30 1 JKEF COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)ccc1O 40873014 LNEOFYGXNAWFAY-CSKARUKUSA-N 477.460 5.117 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@H](CN1CCOCC1)C1CCCCC1 58631222 KEUIDDLEADHUGQ-YVAKIUAWSA-N 476.061 6.354 30 1 JKEF Cc1ccc(CS/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)c2ccc(Cl)cc2)cc1 64516285 VMHCAMAFSYFLOS-WYMPLXKRSA-N 496.857 8.049 30 1 JKEF COc1ccc(Oc2nc(NCc3ccccc3OC)nc(N(CCC#N)Cc3ccccc3)n2)cc1 82065821 ZNMXZVQEHCSOBL-UHFFFAOYSA-N 496.571 5.213 30 1 JKEF CC1CCN(c2ncc(C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc(C#N)cc3)n2)CC1 82154434 SBWXHJHEOAMMSE-IZSMGAQTSA-N 457.622 5.052 30 1 JKEF CC(C)CN(C)c1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccc(C#N)cc2)n1 82158848 JDVIQTUNKLRKOM-UHFFFAOYSA-N 467.495 5.056 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1cccc(C)c1)=C1\C(=O)O[C@H](CO)C1=O 101515450 OEECGLYZTWBFHW-CJJGVWJISA-N 471.682 6.307 30 1 JKEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1O[C@@H](C(=O)O)c1ccc(F)cc1 113391139 XMXKRBXWDVMBTM-AREMUKBSSA-N 482.471 5.013 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCC(=O)Oc1ccc(C=O)cc1OC 143822868 DTPCERRLULERKZ-KHPPLWFESA-N 472.710 9.011 30 1 JKEF CCCCCCCc1ccc(C(=O)Nc2ccc3oc(Nc4ccc(CC)cc4)nc3c2)cc1 146470294 NTOXITXDHGVLGZ-UHFFFAOYSA-N 455.602 7.899 30 1 JKEF Cc1cccc(F)c1N1C[C@@](C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)CC1=O 198447419 JRRJFDMMYYBAPC-OAQYLSRUSA-N 490.419 6.190 30 1 JKEF CCCCCCCCCCCC[C@H](C)CCCCCCCCCCCCC[C@H](C)CCC 238731010 PODOEOJPIAZKMN-ZWXJPIIXSA-N 450.880 12.441 30 1 JKEF C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(Cl)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 253654957 HPVPSGZUWGCHEV-NPBPBAIISA-N 478.012 5.224 30 1 JKEF CCCCCCCCC[C@@H]1[C@H](C)c2c([nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 254078568 QHYWGGCZUYFENA-DRTLDKAOSA-N 456.630 7.315 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H](C)C(=O)O 257465870 KOHOQAWRWITZFO-DGYGPBPWSA-N 472.754 7.726 30 1 JKEF endogenous,in-man C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H](C)C(=O)O 257468890 KWTWWSVWVDFLOH-RGHYFERYSA-N 470.738 7.934 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cc[nH]c6C(C)(C)[C@H]5CC[C@]43C)[C@H]12 299873923 ANHXOGPGGWNKPY-MBCPIQDMSA-N 463.750 7.678 30 1 JKEF CC(C)Cn1c(SCc2nc3cccc(C#N)c3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965881 ZVARBZKUAQBCSL-UHFFFAOYSA-N 457.390 5.948 30 1 JKEF N#Cc1ccc([C@@]2(c3cccc(Cl)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587548286 PHDFOYWWZUYDDZ-SQHAQQRYSA-N 453.881 5.823 30 1 JKEF O=C(c1c(-c2ccccc2C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587625409 CIYHTACQMYJBKF-UHFFFAOYSA-N 493.247 7.636 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(C(F)(F)C(F)(F)F)N1 587709979 PQHNZXQZJVTMBB-INWYIAFRSA-N 472.145 5.037 30 1 JKEF CCOC(=O)c1sc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)nc1C 587897509 HDPDPURJOCNRNB-UHFFFAOYSA-N 487.408 5.312 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(/C=C2/CN(C)Cc3c2nc2ccccc2c3C(=O)O)c1 587904662 TUTLOQZVWPGETA-JCMHNJIXSA-N 494.978 5.981 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cc(-c3cccc(Br)c3)n[nH]2)c1 587905297 PFEYKXIEFDIDJO-UHFFFAOYSA-N 463.762 6.568 30 1 JKEF CCCCCCCCC(=O)c1cccc2c1C=C(CCCCCCC)[C@@]1(OCc3c(O)cccc31)O2 653790970 RCZIEUREMHXUHY-JGCGQSQUSA-N 490.684 8.845 30 1 JKEF biogenic C[C@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700261 QJRVBGOGZDBUGU-DOTOQJQBSA-N 489.309 5.745 30 1 JKEF C/C(Nc1cc(Cl)cc(Cl)c1)=C1/C(=O)c2ccccc2[C@@]12NCCc1c2c(C(C)C)nn1C 962920054 QKBQSUHMIGPLBS-MTIYOZEWSA-N 481.427 5.822 30 1 JKEF N#CC[C@]1(c2cc(Cl)ccc2Cl)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171221 BETLESXJQPUYOO-KBXCAEBGSA-N 463.670 5.422 30 1 JKEF COc1cccc([C@@]2(c3ccc(Cl)cc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963186014 FLQBIHREKPWUCA-IHLOFXLRSA-N 464.996 6.763 30 1 JKEF Cc1nc(N2CCCCC2)c(C#N)cc1[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963192041 PWYZRWQBRWKFNM-DGPALRBDSA-N 461.613 5.638 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(F)cccc1Oc1ccc(Cl)cc1 963192140 QFEXCBAKFVDIDE-UHSQPCAPSA-N 468.959 7.484 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC1OCCO1)c1ccccc1Br 963199800 YYPCYTRIRKSRTE-XNMGPUDCSA-N 489.413 5.579 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1-c1cnco1 1772636057 JIJPWRORPNYGDX-HSZRJFAPSA-N 480.446 5.708 30 1 JKEF CCCCCCCCCC/C=C/c1c(C)oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c1=O 1772647184 OHJYQLDMQOHDKL-ZOXDJDRJSA-N 471.638 5.837 30 1 JKEF Ic1ccc(-c2csc(N/N=C/c3cc4ccccc4s3)n2)cc1 1857572851 WZZVUYNGLOEBKB-KEBDBYFISA-N 461.353 6.075 30 1 JKEF CCCCCC[C@@H](c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O)S(=O)(=O)CCC(C)C 1857591960 NCUHOFMSDSXALZ-SJEMJRECSA-N 480.627 5.103 30 1 JKEF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]2(C)C2=CC[C@H](c3ccoc3)[C@@]21C 2356337330 XXVAKMOPFKOKNJ-HAUVKISSSA-N 452.591 5.210 30 1 JKEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2[C@@H](O)[C@@H]1OC(=O)C=Cc1ccc(O)cc1 2356429385 SRXNUVTZIOXBFD-FVCGJJSGSA-N 468.634 5.248 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@@]12C)C(C)(C)O 2356607270 SQDBINMAYPNYDY-HPHPNITLSA-N 498.704 5.860 30 1 JKEF COC(=O)C(C)=CCC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 2356608219 IXPDIUMIZWYCMH-GQRJWNNGSA-N 484.721 6.811 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356655011 TTWDARHAXFGTGH-UQQHVWCPSA-N 456.711 6.176 30 1 JKEF CC(C=C[C@@H]1C(C)=CC[C@H](C)C1(C)C)=CCC[C@@]12CO[C@@]([C@H](C)C=O)(CC[C@]1(C)O)[C@H]2CCCO 2356773228 UENBQPOCUNCOEH-SPEGZALDSA-N 486.737 6.422 30 1 JKEF CC[C@H](O)CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@H]3[C@@](C)(CC)CCC[C@]32C)[C@@H]2CC=C3C(=O)C=C[C@H]3[C@@]21C 2356791536 IRQCQFYQVQJPQY-CGCVOHAVSA-N 496.732 6.810 30 1 JKEF CC(=O)C[C@H]1c2cc(F)ccc2C=C(c2ccsc2)N1c1ccc(C#Cc2cncn2C)cc1 95570877 FVSUJJIJTTUSIH-NDEPHWFRSA-N 467.569 6.059 30 3 JKEF CCN(CC)CC#CCCC1(C2(O)c3ccccc3C=Cc3ccccc32)SCCCS1 1913801 VMWYJDOMGFHGSP-UHFFFAOYSA-N 463.712 6.098 30 1 JKEF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCc2cc(-c3ccccc3)ccc21 13444312 FKTYCPRTBQEJFB-OBDYRVMHSA-N 484.621 5.223 30 1 JKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@H]3C[C@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]12C 43721314 KQJSQWZMSAGSHN-YWZNFWACSA-N 450.619 6.698 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@@H](Cc1ccccn1)C1CCCCC1 58519730 QZKMKKMBLROWFC-FBRAWWKDSA-N 468.041 7.659 30 1 JKEF CC(C)CN(c1ccc([C@@](O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84688082 AMTGRPHGLMMWGU-VWLOTQADSA-N 487.543 5.340 30 1 JKEF COc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1 95585334 JIWVNNFPPJXFNC-UHFFFAOYSA-N 481.530 5.423 30 1 JKEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/c1ccc(Oc3ccc(/N=C4\C[C@H]5CC[C@]4(C)C5(C)C)cc3)cc1)C2 169308294 KRLUBRACOIOKBQ-FXXUKHRSSA-N 468.685 9.316 30 1 JKEF O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3)nn12)c1cccs1 299856667 DCOGOQPRFJCSKV-OUKQBFOZSA-N 492.423 6.845 30 1 JKEF COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(C)cc4)n3)c2C#N)cc1 473134448 CMWMTHOOROSVAG-UHFFFAOYSA-N 469.595 5.807 30 1 JKEF CCCCCCCCOc1cc2nc(CCSCc3ccc(C)cc3)[nH]c2cc1Br 586970211 IIUHMVDHGJOJAB-UHFFFAOYSA-N 489.523 7.849 30 1 JKEF N#Cc1cc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2cc1C(F)(F)F 587006391 IJSJUSHXTKJIAJ-UHFFFAOYSA-N 473.252 5.093 30 1 JKEF FC(F)(F)c1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1Br 587120252 FEAXERIURVJIMZ-UHFFFAOYSA-N 467.089 5.772 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(OC(F)F)cc3)nc2cc1Br 587130388 IWNAXPUDQJOZDD-UHFFFAOYSA-N 467.354 7.333 30 1 JKEF CCCCCCCCOc1cc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2cc1Br 587159170 LBBWTJOGXSTWDI-UHFFFAOYSA-N 494.361 6.691 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523365 IFAZRXCDOCLEHY-FIENNTQSSA-N 486.696 7.437 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2C(F)(F)F)(C(F)(F)F)N1 587709901 CXPLKBGURRKESK-FVMDXXJSSA-N 456.199 5.947 30 1 JKEF CC(C)(C)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F 587893247 XNNJZCBIJGTMGN-UHFFFAOYSA-N 470.318 5.951 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 587909127 KAPOECYTOVWHMO-UHFFFAOYSA-N 474.991 6.785 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]12 653757904 XROBZOZQCIQCRT-NIQVHHQTSA-N 486.693 5.239 30 1 JKEF Cc1cc(NC2=C(Cl)C(=O)c3ccccc3[C@]23NCCc2nc4ccccn4c23)ccc1C(C)C 962982729 JOYLUUHJEPLIHE-LJAQVGFWSA-N 483.015 5.914 30 1 JKEF CC(C)(C)c1ccc(C[C@@]2(C(F)(F)F)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963195431 ORUPRPWLFVXIQW-IAPPQJPRSA-N 462.559 7.107 30 1 JKEF COc1cccc([C@@]2(c3cccc(C)c3C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963198944 XDAIJMSSLYAUFQ-ROJLCIKYSA-N 458.605 6.727 30 1 JKEF N#Cc1ccc([C@@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NC2CC2)cc1 1772628613 ROHXIODJDJPGMW-JOCHJYFZSA-N 480.446 5.049 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)CC3CC3)c2)cc1 1772649248 GEDSOSKHDUGLGZ-MHZLTWQESA-N 473.638 6.321 30 1 JKEF CC(C)[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1 1857579962 IAVBZLWMZWGUQX-WFXMLNOXSA-N 474.667 5.116 30 1 JKEF CC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@H](O)C[C@]1(C)O 2356308780 XOHANZPPRSILLB-FLBADVGZSA-N 464.690 7.134 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(C)=NNc1ccccc1 2356321127 PYEWVUJORAZUKA-XLVDPETMSA-N 480.649 5.071 30 1 JKEF C=C(CC)[C@@H]1[C@H]2C[C@@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(CC)CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45CC)[C@H]13)C(=O)O2 2356339996 DKYLCHVOWUFCQX-RPTAHSQISA-N 496.776 7.711 30 1 JKEF C[C@H](C=O)CCCCC[C@@H](CCC[C@@H](C=CC(=O)O)Cc1cccc(O)c1)Cc1ccc(O)cc1 2356538395 CJYSUGXMNOZRCH-SDHOMARFSA-N 480.645 6.712 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356554032 PNDHMMQVMNVWPV-ABABVCMHSA-N 484.765 7.568 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)[C@@H]4O[C@]45[C@H](CCC(=O)C5(C)C)[C@@]3(C=O)CC[C@@]12C 2356619710 QWTHMZHAIKJOPN-VZMPHENBSA-N 482.661 5.291 30 1 JKEF CC1=CC[C@H](C(C)=CC=CC(C)=C2C(=O)C[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]23C)OC1=O 2356788846 COPZPEBXOWUYBL-KFJGWYBLSA-N 466.662 6.260 30 1 JKEF Cc1cc(SC2=C(O)O[C@@](CCc3cccs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 26398180 NRSLUZRAZJCLGA-AREMUKBSSA-N 474.688 6.683 30 1 JKEF CC[C@H](C)c1ccccc1SC1=C(O)O[C@](CCc2ccccc2)(c2ccccc2)CC1=O 27203725 WKFBSJKDMNTQFJ-LGGPFLRQSA-N 458.623 7.537 30 1 JKEF C#C[C@H](O)/C=C/CCCCCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C 72107368 QTTDGOHJJYZQSI-USFWFSLGSA-N 494.804 9.001 30 1 JKEF in-vitro N#Cc1cccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Cl)cc2Cl)c1 95582011 DKNKSACCAHSZSM-UHFFFAOYSA-N 466.246 7.320 30 1 JKEF Cc1cccc([C@H]2CC[C@@H](CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)c1 101413290 JSRBMOUYSZZGTG-HCGLCNNCSA-N 491.635 7.502 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 101930899 UJZZYBGLGXFFKB-SELBHEPXSA-N 495.547 5.234 30 1 JKEF CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ON=C(C)C 113477526 SCEQUVAXNFUOEU-PLRJNAJWSA-N 456.534 5.577 30 1 JKEF C=C[C@](C)(CC/C=C(\C)CCC[C@H](C)[C@@H](O)/C=C/C(=C)C)Oc1ccc(O)cc1CC(=O)OC 169290992 RKZJVJMWRATIOY-CKPXKNDCSA-N 470.650 6.457 30 1 JKEF CC(=O)OCC[C@@]1(C)[C@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)CC[C@@H]1[C@H](C)CCCC(C)C 169637760 QGNCOSRZVDSGPP-PLBDKLRVSA-N 476.698 5.472 30 1 JKEF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1[C@@]21N=C(N)c2ccc(C#N)cc21 205908956 BWLWXFMPUHMTMU-XMJNPIQJSA-N 485.990 6.112 30 1 JKEF 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C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@H]3O)[C@@H](C)C(=O)O 66252328 TWISSXUWVGIUBP-CQMKZXIESA-N 470.650 5.368 30 1 JKEF Cc1cc(Oc2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)ccc1Cl 71315919 CHZLDMRUNLIVGX-UXHLAJHPSA-N 465.940 6.700 30 1 JKEF C=C1[C@H]2[C@@H](CO)C[C@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@@]2(O)OC)[C@]1(C)C1CCCC1 85546313 TUJGBAUPWJCFSQ-CSZQVFGISA-N 490.640 5.277 30 1 JKEF biogenic,in-vitro C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13C[C@@H]1C[C@@]2(C)[C@@H](CC(=O)OC)C(C)(C)C1=O 100003232 GIYOCRCZXRGSAB-CRFTWMLJSA-N 468.590 5.431 30 1 JKEF biogenic,in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103173676 JWNYHUGJSRSIQE-OFIUBXBASA-N 457.521 5.738 30 1 JKEF COc1cc(C)c(OC)c(C/C=C(\C)CC(=O)/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O)c1 238784394 ZWVOHALPQZXKEY-PGMAMBONSA-N 472.666 6.045 30 1 JKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)C(=O)C=C4C(=CC[C@H]5C(C)(C)[C@H](O)CC[C@]45C)[C@@]3(C)C[C@@H](O)[C@]12C 255214101 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COCCSC1=C(C)[C@@]2(c3ccccc3C1=O)c1ccsc1CCN2Cc1cccnc1 962993558 JQHJYKSXRLYOMJ-AREMUKBSSA-N 462.640 5.295 30 1 JKEF N=C(C[C@H](O)c1cc2c(F)cc(F)cc2c2cc(C(F)(F)F)ccc12)N/N=C/c1ccc(F)cc1 1772656431 AVTWNFHOQOTZCL-VVRKSCKLSA-N 489.419 6.454 30 1 JKEF C[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)C(=C(O)[C@H](O)[C@H]4[C@]3(C)CC[C@H]3[C@@](C)(C=O)[C@@H](O)CC[C@@]43C)[C@@H]2[C@@H]1C 2356398138 WEXDTOHXUIUHOB-YXFVIACGSA-N 488.709 5.031 30 1 JKEF COc1ccc(C=CC(=O)c2c(OC)c3c(c(CC=C(C)C)c2OC)OC(C)(C)C=C3)c(OC)c1 2356423587 GTQTVLJKJYRRAI-UHFFFAOYSA-N 478.585 6.310 30 1 JKEF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)C[C@@H]([C@H]5C[C@@H]([C@H]6OC6(C)C)O[C@H]5O)C[C@@]4(C)C3=CC[C@H]12 2356569752 REBRTKVBDGTASX-DKSFXOFBSA-N 470.694 6.062 30 1 JKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C(C(=O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@@]45C)[C@@]3(C)CC[C@]12C 2356581372 TWWFTEIDBDUQPG-CIIXNOQRSA-N 454.695 6.527 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](OC(C)=O)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356595017 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CN(C)CC/N=C/C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 8654321 ZPYFGIAOTCSMOR-OPEKNORGSA-N 490.218 5.126 30 1 JKEF COc1cc(OCc2ccc3ccccc3n2)ccc1[C@H](O/N=C(\C)C(=O)O)C1CCCCC1 13557882 CXTOLLJYMULHOW-AYRFUNSJSA-N 462.546 5.921 30 1 JKEF CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Br)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13741081 GHJXFJCQGJYQDK-AULVAYGLSA-N 450.461 5.772 30 1 JKEF CC(C)NC(=O)O/N=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 38802153 YXEKBLFIQYTWRW-ZYIASDLHSA-N 473.658 5.943 30 1 JKEF COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN(C)C)c(OC)cc23)c(Cl)cc1Cl 49802186 OACPQGNFHLIFFK-FNORWQNLSA-N 471.388 6.139 30 1 JKEF Cc1ccc(C(C)(C)C)c(SC2=C(O)O[C@](CCc3ccccc3)(c3ccc(N)cc3)CC2=O)c1 61959327 DHJBOYKHEHEOHP-PMERELPUSA-N 487.665 7.212 30 1 JKEF Cc1ccc(C)c(/C=C(\C(=O)c2ccc(Br)cc2)S(=O)(=O)Cc2ccc(F)cc2)c1 64504022 VMHYBEBVFZMGFR-OEAKJJBVSA-N 487.390 6.044 30 1 JKEF CC(C)=C[C@H](O)C[C@]1(C)O[C@H]1[C@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]2(C)[C@@]12COC(=O)C2 95619406 NICHEDAQBKUSBN-GJDALVMOSA-N 488.709 5.424 30 1 JKEF endogenous,in-man COc1ccc2nc(Oc3ccc(C)cc3)c(-c3c(C#N)c(N)n4c(nc5ccccc54)c3C#N)cc2c1 98084920 FYLYTRRPYSXEKZ-UHFFFAOYSA-N 496.530 6.138 30 1 JKEF N#Cc1ccc(COC[C@H]2[C@@H]3C[C@](c4ccc(F)cc4)(CO3)[C@@H]2C/C=C/CCCC(=O)O)cc1 100757018 JLXPONKBTPMMNI-RIAGHINYSA-N 463.549 5.388 30 1 JKEF C[C@@H]1/C(=N\CCCN(C)C)c2c(nc3ccc(Cl)cc3c2O)C[C@H]1c1ccc(Cl)cc1Cl 101469317 MQKTVSQJTRRSJU-ZWEAPURASA-N 490.862 6.617 30 1 JKEF CCCC[C@@H](CC)C(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC/C(C)=C/[C@@H]12)C3(C)C 103098809 KWZBHABSDSFOLH-QPJOADNUSA-N 486.693 6.600 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC 103636996 XOFAEVDBIYJIPZ-MLIUOJKWSA-N 481.976 6.122 30 1 JKEF COc1ccc(N(c2ccc(OC)cc2)c2ccc(C(=O)NCCCCCCC(=O)NO)cc2)cc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endogenous,in-man Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2/C=N/N=C2/SCC(=O)N2c2ccccc2)cc1 299855545 BHOIHNQSCNPAFN-DFPSCENFSA-N 465.582 5.626 30 1 JKEF Cc1cccc(-c2nc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)ncc2C(=O)N(CCC#N)CCC#N)c1 299879514 KUIFEQRCHBKKNE-ZXMXYHOLSA-N 470.621 5.204 30 1 JKEF CCCCCCCCOc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1Br 586884593 RFEDTIGVZYJDJN-WSZYKNRRSA-N 459.472 7.533 30 1 JKEF N#Cc1ccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCCCCCC3)[nH]c2c1 587237631 ZNIAQIUQEIFGES-UHFFFAOYSA-N 490.607 6.913 30 1 JKEF Cc1cc(C#Cc2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)ccc1[N+](=O)[O-] 587262871 ZZUHWCJNZJYWQN-UHFFFAOYSA-N 482.393 5.590 30 1 JKEF CCCCCCC[C@]1(c2ccc(-c3ccccc3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599925 IXOASBSXLBVHBH-LXANVCGNSA-N 492.615 8.277 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/C(=O)c2ccccc2)(c2ccccc2)N1 587814782 IYBKQDUFJMNCIM-DIFLRMMHSA-N 450.351 5.805 30 1 JKEF COc1cccc2cc3c(nc12)[C@@](C)(c1ccc(NC2=C(Cl)C(=O)CC(C)(C)C2)cc1)NCC3 963049715 AGXPYQXWYAAEOE-MUUNZHRXSA-N 476.020 5.904 30 1 JKEF C[C@H](Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O)c1cccnc1 1857596490 PDCSRTCLKOWKBA-AOPUEWEHSA-N 455.333 5.414 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356306216 HJYHYISLDBXEHY-OMFSDFRDSA-N 480.755 7.462 30 1 JKEF C[C@H]([C@@H]1O[C@@H]1[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356337704 ADFOHQSVHIRDGE-LHFPFSCNSA-N 472.710 5.696 30 1 JKEF CC(=CCC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)CO 2356378739 VAQKJJARDZAMHA-LWIMMQLRSA-N 456.711 6.486 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3[C@@H]3COC(=O)C3)[C@]12C 2356434311 LXNMRBHGHQWYSQ-GJOFBXCXSA-N 454.607 5.041 30 1 JKEF C=C1[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=C[C@@H]12 2356516313 TVNHXADCBUCSOP-OGJOIAGWSA-N 452.679 7.096 30 1 JKEF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)[C@@H]1C[C@]12COC(=O)[C@H](C)[C@H]2C 2356605191 XGBPKOLRXUUHOE-OYJRDMPRSA-N 450.663 6.382 30 1 JKEF CC1=C(CC[C@H]2[C@]3(C)CCC(=O)C(C)(C)O[C@H]3CC[C@@]2(C)O)[C@]2(C)CCC(=O)C(C)(C)C2=CC1=O 2356790703 FWPPVCJRKMIHAF-IGBKDMBQSA-N 484.677 5.682 30 1 JKEF S=c1[nH]nc(-c2ccncc2)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 12340716 VIPPXOKBHLPGHE-WGARJPEWSA-N 457.950 5.391 30 1 JKEF CCc1c(SC2=C(O)O[C@@](CCc3ccccc3)(c3ccccc3)CC2=O)sc2ccccc12 26149509 AFADAHDIMYWAFH-GDLZYMKVSA-N 486.658 7.801 30 1 JKEF O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)C=CC1 38450875 ULMUPVXFUDHRGH-UHFFFAOYSA-N 461.289 5.088 30 1 JKEF in-vivo CCOc1ccc(NC(=O)N(Cc2ccccc2)C[C@@H](C#N)[C@@H](O)c2ccccc2Cl)cc1 40566090 GORQWYFCZBIIOC-CJFMBICVSA-N 463.965 5.646 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)CC(C)(C)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 42888377 RUOXENRTLGLVCZ-HGFRCQJKSA-N 472.710 6.969 30 1 JKEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cccc4ccccc34)CC1)CC2 45195415 DXMQMTXASJSSGY-NTCAYCPXSA-N 477.652 5.891 30 1 JKEF O=c1n(CC#CCN2CCCCCCC2)nc(-c2ccccc2)n1-c1cccc2ccccc12 103171438 NYDVIWVCDZGRCL-UHFFFAOYSA-N 450.586 5.124 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)[C@@H](O)C[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 118937467 TWKNDDJHVQUEJF-YDRITGORSA-N 458.727 5.968 30 1 JKEF endogenous,in-man C=CC[C@H]1C(=O)N2[C@@H](C[C@@H](C)[C@@H]2c2ccccc2)[C@@H](CC=C)C(=O)N2[C@H](c3ccccc3)[C@@H](C)C[C@@H]12 195382076 ZXRPTIPJKVCDRP-XQVPWIHISA-N 482.668 6.341 30 1 JKEF CC(C)c1ccc(COc2cccc(-c3cc(-c4ccc(C(=O)O)cc4)c(C#N)c(O)n3)c2)cc1 299870102 VVPXXOMUMINAKV-UHFFFAOYSA-N 464.521 6.393 30 1 JKEF C[C@H](C#N)c1cccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587340731 VRMNULVEHXIFRI-ZDRFMVIZSA-N 463.508 6.461 30 1 JKEF O=C1C[C@]2(CC3=C(c4ccccc4)c4cc(O)c(O)cc4OC3=CC2=O)Oc2c1ccc1c2CCCC1 587529661 BXCBIGFCUWBNEE-HKBQPEDESA-N 492.527 5.432 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]([C@@H]2CCC/C(=C/c3ccccc3)C2=O)(C(F)(F)F)N1 587709571 NPGDYGJWZLQXTD-ANSAZWTHSA-N 496.342 6.333 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(F)(F)F)cc2C(F)(F)F)N1 587711746 LSHGHVKRZUSDPY-VPTHRUTESA-N 456.199 6.249 30 1 JKEF C#CCOc1c(CC=C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587799615 SULFKMQFEYLFTO-IQMFZBJNSA-N 458.371 5.351 30 1 JKEF Nc1ccc2oc(-c3cccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)c3)nc2c1 587882159 NEBNBWFSQQARNG-UHFFFAOYSA-N 450.325 5.094 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](c2ccc(Cl)cc2)N2CCNCC2)cc1 587906235 VWABDQJAPIGGNF-AREMUKBSSA-N 451.397 5.396 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(-n3cnnn3)cc2[nH]1 587965852 YZHTUGXRJSMLBN-RIVHDMPDSA-N 460.626 5.475 30 1 JKEF COc1cc2c(cc1OC)[C@@]1(C(c3c(C)[nH]c4ccccc34)=CC(=O)c3ccccc31)N(C)[C@@H](C)C2 962634551 UNBGMCPIJVXBDJ-DRKIFQHWSA-N 478.592 5.893 30 1 JKEF CCCCCCCOc1ccc([C@]2(c3ccc(C)nc3)c3ccsc3CCN2C(N)=O)cc1 962717256 TYVAYSZQDBZXHQ-MHZLTWQESA-N 463.647 6.029 30 1 JKEF N#CC[C@]1(c2ccccc2Oc2cc(Cl)cc(Cl)c2)c2ccsc2CCN1C(N)=O 962717996 YCXAKQLZBKYXDU-QFIPXVFZSA-N 458.370 5.941 30 1 JKEF COc1cc2ccc(=O)oc2c([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1OC 963190334 MSJAMYKTRGAVPO-BTYSJIOQSA-N 466.537 5.197 30 1 JKEF CCCCCCC=CC[C@H](CCC(C)C)CC[C@H](CCN)[C@H](CCc1ccccc1)CC(=O)O 2356312079 WVEVRHYCAMCUPY-IDZRBWSNSA-N 471.770 8.424 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]34C(=O)O[C@]12[C@@H]3CC[C@@H]1[C@]4(C)CC[C@@H]2[C@](C)(CO)C=C[C@]12C 2356431954 LKYIFUJYGAXLRX-OVLGCTKMSA-N 482.661 5.225 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)OC 2356452383 NLLYXLDQSXMKSE-SIORVMIKSA-N 484.721 7.748 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)[C@@H](O)C[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356513034 PCKDIVVCHMEVBB-IIIWGMJMSA-N 456.711 6.176 30 1 JKEF CC(=O)O[C@H]1O[C@H](CCC(C)C)[C@H](C)[C@@H]2C(=O)C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]321 2356516393 WITZQLNQNOSXKX-RXYFLLJCSA-N 470.650 5.654 30 1 JKEF C#C[C@H](O)C=CCCCCCC#CCC=CCCCCCCCCCCCC=CC#CC(=O)O 2356519407 ACNZSZPAYNDIRJ-PMERELPUSA-N 464.690 7.372 30 1 JKEF CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C 2356519635 JXMOTLXADPUXHB-WCQHDVGSSA-N 470.738 7.583 30 1 JKEF C=C(C)[C@@H](CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356613928 CICLDUBYMAFDQJ-TXQPZQGCSA-N 454.783 8.661 30 1 JKEF CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)[C@H](C=O)C(=O)C(C)(C)[C@@H]4CC[C@@]23C)O1 2356751370 XUBCPPZSYPOGOB-LNIBMLAESA-N 472.710 5.984 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@H](C)[C@]1(C)CC[C@H](C)C(=C)C1)CCC=C(C)CC[C@H](C)C(=C)C 2356853388 RGFMLOQLCYOGDW-ZPVQLGJRSA-N 452.811 10.889 30 1 JKEF O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc(Cl)c(Cl)cc1NC3=NCc1ccccc1 36383116 NXEDRLJDLNHUNS-OWSUPEKWSA-N 483.443 5.979 30 3 JKEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(C1CCCCC1)C1CCCCC1 13733136 VDVNFOPJZDPHSZ-JPFNMMHYSA-N 494.764 6.547 30 1 JKEF CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CC[C@@H](c3cccc(C#N)c3)C2)CC1 22935394 KIHMJDSKWULNPW-VWNXMTODSA-N 498.046 5.158 30 1 JKEF O=C(O)C1CCC(=NO[C@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)CC1 27843521 ADULNGOVQXYXNT-PEFOLFAWSA-N 486.612 7.083 30 1 JKEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1csc(CN(C)C(C)=O)c1 28877122 CNKVSIPOWPSTMU-UHFFFAOYSA-N 486.681 5.073 30 1 JKEF N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NC1CCCCC1 29129805 YBCLWSRJAKSWNB-UHFFFAOYSA-N 458.650 5.387 30 1 JKEF Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)c(Cl)cc1[C@@H](C#N)c1ccc(Cl)cc1 29556599 GVBSSRXXSNSBIG-KRWDZBQOSA-N 480.178 7.222 30 1 JKEF O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1OCCN1CCCC1 36185059 IXDXPZGUAOSJTI-QCKNELIISA-N 479.502 5.979 30 1 JKEF C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@]1(C)CCC(=O)OC 40877435 IIHDUPROZNJRRB-YTASFOGUSA-N 468.722 7.862 30 1 JKEF Clc1ccc2[nH]c3c[n+](CC#CC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1 40916610 CDHAGEOBOKMENN-UHFFFAOYSA-P 457.364 5.541 30 1 JKEF CCOC(=O)Cc1csc(N/N=C2\C[C@@H](c3ccc(F)cc3)N[C@@H](c3ccc(F)cc3)[C@@H]2C)n1 45283863 OWWLUJSBBXPFQJ-URUDTJDRSA-N 484.572 5.407 30 1 JKEF O=C1C=CC(=C(c2ccccc2)c2c(C#Cc3ccc(O)cc3)cccc2-c2ccc(O)cc2)C=C1 49055574 JOEMXJKVASNPSW-UHFFFAOYSA-N 466.536 6.662 30 1 JKEF biogenic COc1ccc(OC)c(/C=C(/SCc2ccc(Cl)c(Cl)c2)C(=O)c2ccc(Cl)cc2)c1 64485798 CQLKUYDZTMJUJT-YDZHTSKRSA-N 493.839 7.821 30 1 JKEF N#CCCN(CCC#N)C(=O)c1cnc(NC2CCCCC2)nc1-c1ccc(-c2ccccc2)cc1 82159145 BKVZWFNKXBGVKQ-UHFFFAOYSA-N 478.600 5.825 30 1 JKEF CCCNc1nc2ccccc2c(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c1C#N 84596722 HPIVKNLEISPTQK-UHFFFAOYSA-N 453.521 5.932 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC 84596785 WWXQUSOMQZYPOO-OAQYLSRUSA-N 452.569 5.915 30 1 JKEF C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F 101630186 DDXYWMGFJXXYFK-GPXOXTDOSA-N 474.498 5.604 30 1 JKEF O=C1C=C(c2ccccc2)N[C@]1(c1ccccc1)c1cc(-c2ccccc2)[nH]c1-c1ccccc1 102934709 QWZZHEPIMXFLLA-JGCGQSQUSA-N 452.557 6.806 30 1 JKEF COc1cc(/C=N/c2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)cc2)ccc1O 103206808 HURBSMRHVMZICN-JDOSIACASA-N 461.521 5.819 30 1 JKEF C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)C 136451043 MQEVOJYBDHEOHN-PELARSLWSA-N 456.755 7.552 30 1 JKEF 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CC(C)=CCC[C@]1(C)Oc2c(C(=O)C=Cc3ccccc3)c(O)cc3c2[C@H]2C[C@@](C)(CC[C@@H]21)O3 2356484143 KBIUSJRYMLTVOW-RQVLXEGUSA-N 458.598 7.221 30 1 JKEF C=C(C)CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 2356515309 JZDZRWQPLPLXJE-BVCMAEDNSA-N 476.742 5.471 30 1 JKEF C=C(C)[C@H](CO)CC[C@H](C)[C@@H]1CC[C@]2(C(=O)O)[C@@H]1CC[C@]13C[C@]14CCC(=O)C(C)(C)[C@H]4CC[C@@H]23 2356765410 PPANFBGFDLUGQJ-ASSDCIDHSA-N 470.694 6.270 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)C[C@H]3[C@H](CCC[C@H]3CO)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356824706 GXSDLJGVCLGUPZ-DJKFVIMASA-N 477.733 6.376 30 1 JKEF CC(C)(Cc1ccc(F)cc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27761174 OQZXYHKQDDFAIU-KVMLMBNISA-N 452.526 5.203 30 1 JKEF C[C@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)c(C#N)c1)c1cc2ccccc2o1 28337746 XSYDOOZZKIKPAM-HNNXBMFYSA-N 458.518 5.743 30 1 JKEF C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)C(=O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 40423354 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CCCCCCCCCCCCCS/C=C/[C@H](CO)NC(=O)c1ccc(C(C)(C)C)cc1 84601957 YTMABEMEQKQNSN-AZGSXVSQSA-N 461.756 7.633 30 1 JKEF CSc1ccc(/C=C2\C=C(C/C(O)=N/S(=O)(=O)c3ccc(C)cc3)c3cc(F)ccc32)cc1 84722875 WGEREPNLKXEVAX-CPNJWEJPSA-N 479.598 6.529 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC 85974994 CXJXEXGRXNLYLF-AYXCPNKJSA-N 492.961 13.323 30 1 JKEF Cc1cc(Br)c(Oc2cc(Nc3ccc(C#N)cc3)nnc2Cl)c(Br)c1 95605313 KWDUOPNJXGWGBG-UHFFFAOYSA-N 494.574 6.371 30 1 JKEF COc1ccc(C(=O)C[n+]2ccn([C@@H](c3ccccc3)c3ccc4oc5ccccc5c4c3)c2)cc1 96915770 AECOBAXAFFGCIE-HKBQPEDESA-N 473.552 6.204 30 1 JKEF CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 101630533 LZZDDKOYYZTLIC-QBLATLRMSA-N 450.619 5.920 30 1 JKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 103204226 AAYUDYXQXQETLH-CITREUMJSA-N 472.493 5.051 30 1 JKEF COc1ccc2[nH]cc(CN(C)CCC[C@]3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)c2c1 103245777 CKTRVQRYRAVIKV-GDLZYMKVSA-N 469.560 5.873 30 1 JKEF 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CC(C)c1cccc(C(C)C)c1OS(=O)(=O)/N=C(\O)Oc1c(F)c(F)c(F)c(F)c1F 43664033 HNROJDRADGLLPP-UHFFFAOYSA-N 467.412 5.246 30 1 JKEF CCCCCCCC[C@H](CCCCC)CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N 85510378 VNPRTYAJKPJVTF-VXWKHEBCSA-N 460.687 5.593 30 1 JKEF biogenic,in-vitro N#Cc1ccc([C@@](Cc2ccccc2)(NC(=O)NC2CCCC2)c2cc(F)cc(C(F)(F)F)c2)nc1 95555765 JEEQNGNVAUWDGG-SANMLTNESA-N 496.508 5.839 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccccc1 95585733 PDBQPDGCLKUGDK-UHFFFAOYSA-N 467.959 5.928 30 1 JKEF CC1=CC(/C=C/C(=O)c2ccc(O)cc2)=C/C(=C\NCCNc2ccnc3cc(Cl)ccc23)C1=O 102973229 PQHDRBPGSLZVKN-DKRXSHJASA-N 485.971 5.374 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H](C)CO 118937118 OKILVWSNJYSCMZ-CWQMWPRMSA-N 454.739 7.596 30 1 JKEF endogenous,in-man CCCCCCCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 139349852 FSGLAWWGSZYRLQ-UHFFFAOYSA-N 462.610 6.607 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)C(=O)OCCCCCCCCCC[C@H](C)CC 169622258 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1 JKEF Fc1cc(Cl)cc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c12 587111590 MIJCDJVBXOFFIT-UHFFFAOYSA-N 458.764 7.727 30 1 JKEF N#CCc1ccc([C@@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587378762 WKIZYMBTHZTCNO-XNMGPUDCSA-N 489.955 6.615 30 1 JKEF COc1ccccc1-c1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1 587883670 RUXXFPXIPYSOIL-UHFFFAOYSA-N 492.362 5.429 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=S)NC(=O)c2ccccc2)c(C(F)(F)F)c1 587913911 NOBCDEHBXDLHNF-UHFFFAOYSA-N 488.918 5.894 30 1 JKEF CC(C)(C)OC(=O)N1[C@@H]([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)COC12CCCCC2 963183811 BSZDKYMSHNFUDV-ZONZVBGPSA-N 487.644 6.147 30 1 JKEF Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCCC2 1772619894 NFKWGHWETIKTKU-UHFFFAOYSA-N 496.448 6.349 30 1 JKEF C#Cc1cccc(F)c1C(=O)Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1857581900 YDNNQYAEHUYOEW-UHFFFAOYSA-N 467.340 6.889 30 1 JKEF CCCCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O 1857648366 UILZQMIYAWDPAM-URGPHPNLSA-N 457.630 8.564 30 1 JKEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CCC(C)=C[C@@H]3[C@H](CC[C@]2(C)O1)C3(C)C 2356285544 VJQQQMJLGGRJCG-AUZLKCIQSA-N 462.718 7.983 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1C[C@H]4O)C(C)C 2356329487 GFDDRRFCCFHKFF-KJNRTLCGSA-N 458.727 6.517 30 1 JKEF CCC[C@H](C)C=C[C@H](CC)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(CC)[C@H]3CC[C@]12CC 2356340144 ILQZZQUZORZWLB-GROCWAADSA-N 454.739 7.904 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@H](C)C(=C)CC[C@H](C)C(=CC)CC)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C 2356378815 BBRZPONXDFTDBR-ODIIXYDASA-N 494.892 12.081 30 1 JKEF C=C1CC[C@H](Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c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c4ccccc43)[C@@H]2c2ccc(Br)cc2)N(c2ccccn2)N1 104006288 DGAHBZIUNIVFNJ-OAQYLSRUSA-N 469.342 5.246 30 3 JKEF CCOc1ccccc1/N=C(\O)[C@H](CC)N1C(=O)[C@@H](C)N=C(c2ccccc2)c2ccccc21 9834010 GUZRPKLNEKPXKY-XXBNENTESA-N 455.558 5.725 30 1 JKEF C=CC(C)(C)c1c(O)cc(O)c2cc(-c3c(CC=C(C)C)c(O)cc4c3CCC(C)(C)O4)oc12 13373274 JAEQKNCCHRCCAE-UHFFFAOYSA-N 462.586 7.293 30 1 JKEF biogenic C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1 13524769 RAUPFKYTCWDUCM-UHFFFAOYSA-N 476.480 6.459 30 1 JKEF O=C(O)CO/N=C(\CCCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1 27719412 LHLYBINMELAITI-KDJFERLWSA-N 454.526 5.642 30 1 JKEF CC(C)c1ncc(COCCCCCC#N)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28567959 CQDZYTGGBOSBHU-UHFFFAOYSA-N 477.449 5.908 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(F)(F)C(C)(C)O)C[C@@H](O)C[C@@H]1O 29248904 BYSQJLGAMANIHA-RRHPFYLJSA-N 466.653 6.340 30 1 JKEF CCCCCCCOc1ccc(Oc2c(OC)cc(N[C@@H](C)CCCN)c3nccc(C)c23)cc1 43259928 VSNLYWALRMPMNI-QFIPXVFZSA-N 479.665 7.233 30 1 JKEF CCN(CC)CCC[C@@H](C)/N=C(\Nc1ccc(C#N)cc1O)Nc1ccccc1Br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n1cc(COc2ccc(C(=O)/C=C/c3cccc4ccccc34)c(O)c2)nn1 84690365 YSXGRWABCAJRLZ-DTQAZKPQSA-N 455.558 6.192 30 1 JKEF COc1ccc([C@H]2CC(=NOC(=O)c3cccc(O)c3)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931418 NFSCLTIHORFHGG-CLJLJLNGSA-N 460.530 5.130 30 1 JKEF CC1=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H](c2ccccc2OC(C)C)[C@@H]1C(=O)OC[C@@H]1CCCO1 138942502 UPWNCIQJCZRSLK-BASPBRSGSA-N 491.584 5.364 30 1 JKEF Cc1oc2c3c(ccc2c(=O)c1-c1ccccc1)OC[C@H]1[C@@H]3C2=C(CC(C)(C)CC2=O)OC1(C)C 169330929 JQLAUEBQNSTLMF-YADARESESA-N 470.565 6.313 30 1 JKEF C[C@@H](NC(=O)C#Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1 169342723 DSBXPZFNCQTYJP-MRXNPFEDSA-N 485.893 6.232 30 1 JKEF CC(C)(O)[C@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@@]23C)C[C@H]1O 255268131 SSVOIAJRJPYCKC-VRUJEOEASA-N 470.694 5.474 30 1 JKEF C[C@H](CC[C@@H]1O[C@]1(C)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 257628120 XRLVMZVXPMYCSF-RNUGMWLHSA-N 472.710 5.842 30 1 JKEF endogenous,in-man FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1 587092781 HBWOCCIOBCSXLU-UHFFFAOYSA-N 477.124 7.049 30 1 JKEF CCc1ccc(-n2c(C)cc([C@]3(CC#N)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2C)cc1 587336750 AKUZZBNPXVHLPU-SMCANUKXSA-N 494.566 6.669 30 1 JKEF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCN(Cc4ccccc4)CC3)c(C#N)c1)CC2=O 587473990 DOBJHKJMMVYBMS-LJAQVGFWSA-N 481.596 5.245 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC#N)(c2ccc(Br)cc2)N1 587676762 GFUMMHQZXDFZFW-BUXKBTBVSA-N 452.165 5.432 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(C(F)(F)F)cc2[nH]1 587958259 DGSNGOXZHPXXEN-KTKRTIGZSA-N 478.687 10.332 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 618005753 SLJTWDNVZKIDAU-MKWQQZJRSA-N 454.695 7.298 30 1 JKEF N#Cc1ccc([C@]2(CCc3cccc(F)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962767754 QSVQQUQTIGCRIY-NOZRDPDXSA-N 452.451 5.219 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(C(=O)O)c1c(Cl)ccc(F)c1Cl 963192026 PVZHULIWIMMWRH-HYBUGGRVSA-N 455.316 5.584 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc(CN2CCCC2)cc1)C1CCC1 963198996 XHABPQYXFGOFTG-ROJLCIKYSA-N 461.653 6.449 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 963206317 OSAKDMYLSJHMIT-XZWHSSHBSA-N 459.549 6.204 30 1 JKEF Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(C(=O)/C=C/c4ccccc4)cc3)CC2)c(C)c1 1772627912 RAAAEZJUGRYBFW-NTEUORMPSA-N 474.626 5.019 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(NC(C)=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1772648253 ZSBAWBNZJAXNKI-XPWPCRGASA-N 495.748 6.445 30 1 JKEF CN(C)c1ccc([C@H]2Nc3ccc(C(C)(C)C)cc3C3=C2C(=O)CC(C)(C)C3)cc1Br 1857580281 SOYFNRBACGUUIZ-RUZDIDTESA-N 481.478 7.122 30 1 JKEF CCCCCCCn1cc(COCc2c(-c3ccccc3)nc3sc4ccccc4n23)nn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5.771 30 1 JKEF [N-]=[N+]=Nc1cccc(-n2c(COc3ccc(CCCO)cc3)nnc2SC2CCCC2)c1 206980377 NLHXGVFGWNBRIO-UHFFFAOYSA-N 450.568 5.748 30 1 JKEF C/C(=C\C(=O)C[C@@H](C)[C@]1(C)CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@H]12)C(=O)O 255262591 RLFZYZCGNMPIGP-RZXSGZMMSA-N 468.678 6.787 30 1 JKEF C=C(C)/C=C\C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45O[C@@H](O)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C 255266135 SOYAGUJRHLJJFJ-LODHOJIHSA-N 454.695 6.418 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@@H](C)CO 257407901 DORYBRJUQRCUAR-OLYACERJSA-N 456.755 7.842 30 1 JKEF endogenous,in-man FC(F)(F)c1cc(C(F)(F)F)c2c(CCCCc3nc4ccccc4[nH]3)c(C(F)(F)F)[nH]c2c1 587625904 MCLOFPSQUPAECA-UHFFFAOYSA-N 493.373 7.666 30 1 JKEF C=CCOc1c(Br)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587680654 UUYXABDHONATCA-ODXCJYRJSA-N 499.218 5.938 30 1 JKEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)c(F)c1F 587860839 GFXOHCVJBYGNJN-UHFFFAOYSA-N 456.720 6.517 30 1 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C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O 2356536237 HGMDURCSONKDEI-QALXSSMWSA-N 456.711 6.629 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 2356609063 ZVOAELYAPSYXMG-YPRLHZNESA-N 466.750 8.516 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)OC)[C@]3(C)CC[C@]23C[C@@]13CCC(=O)OC 2356621585 IIZIVMSICLOQOE-XBTJIRJWSA-N 498.748 7.670 30 1 JKEF CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)[C@@H](CC3=O)C(C)(C)[C@@H](O)C[C@H]1O 2356626952 QOIQYCGOVRPLHF-APYKQRDMSA-N 486.693 5.694 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(C)C)CC[C@@]43C)[C@@H]12 2356742722 WIPYWDLXFRPWFA-KQMNVGDUSA-N 472.710 7.429 30 1 JKEF C[C@@H](C[C@H](C)CC[C@H](O)CC(=CCl)CCCC#CBr)[C@@H](O)CC=CCl 2356804492 ZCYDJOFQQAFCJI-UMGGQSCQSA-N 454.276 6.332 30 1 JKEF CC(C)c1ccc(-c2csc(COc3ccc([C@H](O/N=C/C(=O)O)C4CCCCC4)cc3)n2)cc1 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58568880 WTAJBMQIHIOLKJ-XYOKQWHBSA-N 466.574 6.299 30 1 JKEF O=C(O)COc1ccccc1C(=O)/C=C/c1ccc(OCCCCOc2ccc(Cl)cc2)cc1 58574747 SFEWGPHCEYARMN-CXUHLZMHSA-N 480.944 5.938 30 1 JKEF Cc1ccc(/N=C2/S/C(=C\c3c(Cl)cccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1C 64245722 SDDHXCCPRHCBIR-RXDDOOTISA-N 481.448 8.036 30 1 JKEF N#CC1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1 72124310 PYGNMAAFEYLOHT-UHFFFAOYSA-N 470.322 5.548 30 1 JKEF CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)c([N+]2=CC3=NC=C(Cc4ccccc4)C3=C2)c1 85596491 GCFYLAOTKDBWKE-UHFFFAOYSA-O 483.588 5.716 30 1 JKEF biogenic,in-vitro CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)CCC)c2)=C(O)O1 100887987 VWDQEADCVMXSAN-YWEHKCAJSA-N 499.673 6.263 30 1 JKEF C[C@]1(COC(=O)CCCC(=O)O)CC[C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@H]2[C@@H]1CC#N 103288013 HLOVDOBVOZUFNF-KMFVSHEXSA-N 489.612 6.040 30 1 JKEF CC1CCN(c2ncc(C(=O)N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc(C#N)cc3)n2)CC1 105180958 SBWXHJHEOAMMSE-INDWIESVSA-N 457.622 5.052 30 1 JKEF Cc1cc(C)c(-c2nc3c([nH]2)COC[C@@H]3C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150334719 PMDLMNRBZUBYTQ-IBGZPJMESA-N 454.574 5.219 30 1 JKEF Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CN1CCN(C)CC1 206813141 MDKPMMONHBJIBX-UHFFFAOYSA-N 494.643 5.497 30 1 JKEF CC(C)=CC(=O)C[C@@]1([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@]23C)CO1 255222254 KBLPYVJDYIZVPZ-ITQLOSQOSA-N 456.711 6.727 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 299857389 CSRIGKWHYGAMAS-XMMPIXPASA-N 499.529 6.419 30 1 JKEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2cc3ccccc3n(Cc3ccccc3)c2=O)ccc1O 473081281 BTMIACZXKHZFCH-ZBUNWMIUSA-N 479.532 5.502 30 1 JKEF CC(C)Oc1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c1 586979060 PMTMUNYCCXLCSE-UHFFFAOYSA-N 483.797 6.879 30 1 JKEF CCCCCCCCOc1cc2nc(-c3c(F)ccc(F)c3OC)[nH]c2cc1Br 587133242 QKBTXJIBEJBABC-UHFFFAOYSA-N 467.354 7.019 30 1 JKEF OC(Cc1[nH]c2cccc(F)c2c1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F 587633580 HJAKHGCYKAXQRH-UHFFFAOYSA-N 481.208 5.017 30 1 JKEF C=CCOc1ccc(Br)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587678090 JIGDCLJFRAUBIW-WYRIXSBYSA-N 455.165 5.539 30 1 JKEF CC(C)COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1OC(C)C 587880455 MOGMRBZZGJCYAU-UHFFFAOYSA-N 482.835 6.179 30 1 JKEF O=Cc1cccc(OCc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)c1 587881977 IGNYZUJPNIMBOW-UHFFFAOYSA-N 452.337 5.095 30 1 JKEF COc1ccc([C@]2(c3cc(C)cc(C)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963186023 FOQXRQQNEKZFLE-ZWXJPIIXSA-N 458.605 6.727 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCc1cc(F)c(F)c(F)c1)c1ccccc1 963196718 XSWNCTPGZUELOJ-BVRKHOPBSA-N 482.549 7.103 30 1 JKEF CCCCCCCCCc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963197406 OBCUSQUWNCLXKN-AZGAKELHSA-N 496.013 7.514 30 1 JKEF CCCCCCCOc1ccc([C@]2(c3cnccc3C)c3ccccc3C[C@H](C)N2CCC)cc1 963230754 AFTVRZWJEWBTLG-XYFQYJLHSA-N 470.701 7.688 30 1 JKEF CCCCCCC#Cc1ccc(S(=O)(=O)Nc2cccc(-c3csc(NC(C)=O)n3)c2)cc1 1772618494 IDTTUXGWHQNFGI-UHFFFAOYSA-N 481.643 5.891 30 1 JKEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC/C(C)=C/Cn1c[n+](C)c2ncnc(NO)c21 1857568365 HCPWKTHWRNUXNP-MZBNONOLSA-N 452.667 5.972 30 1 JKEF O=C(C1=CC[C@@H](c2ccc(F)cc2)[C@@]2(S1)C(=O)Nc1cccc(Br)c12)c1ccccc1 1857585617 BNOUGJVUKKBXQG-BVZFJXPGSA-N 494.385 6.423 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)CCC=C(C)CCC[C@@H](C)C(=O)C[C@H]2OC2(C)C)c1 2356306280 JNNRGIVCCCZNGP-AJTFRIOCSA-N 456.667 7.171 30 1 JKEF CC(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C(=NO)C[C@@]34C)[C@H]12 2356347405 HBQJTIRACWIIGL-YFFAKJCNSA-N 455.727 7.753 30 1 JKEF CC1=C[C@H](C[C@H](C)[C@@H]2CC[C@]3(C)C4=C(C(=O)C[C@]23C)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC4=O)OC1=O 2356683951 HLUQVXLYUWTXKM-VTAACVRMSA-N 482.661 5.353 30 1 JKEF C=CCNC1=N[C@H](CCc2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199431476 VDHVMBMODQYXIG-JOCHJYFZSA-N 471.523 5.101 30 3 JKEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(oc12)C=C(O)C(=O)C3(CC=C(C)C)CC=C(C)C 15121025 PJKSIBQLLLINDT-UHFFFAOYSA-N 464.558 6.100 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCNC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O 44221891 NNVIDGMQVSLKHQ-UHFFFAOYSA-N 486.650 5.320 30 1 JKEF CCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OC[C@@H]4CCCNC4)cc23)[C@@H](CC)C1 49626083 FBNJKUWIJLNSLX-OZNIXHKMSA-N 493.780 7.254 30 1 JKEF COc1cc(-c2nnc(SCc3ccccc3Cl)n2/N=C/c2ccccc2)cc(OC)c1OC 84668962 YJQRPLKPCXOGOT-JFLMPSFJSA-N 495.004 5.799 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H](O)CN1CCN(C[C@H](O)CCCC)CC1 89470188 CRZQHIQMCQWGTE-VSGBNLITSA-N 454.784 6.387 30 1 JKEF CCCCCCCCCCCCCC(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 95595420 OYTIGMGJHJMHOC-UHFFFAOYSA-N 469.666 7.111 30 1 JKEF COc1ccc(C(=O)C[n+]2ccn([C@@H](c3ccccc3)c3ccc4oc5ccccc5c4c3)c2C)cc1 96915807 GDZNADLLFFGAPQ-YTTGMZPUSA-N 487.579 6.513 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2ccccc2)[C@@]13C(=O)O 101357503 MQDVQACAJARLJR-SEVXUJLDSA-N 450.575 5.158 30 1 JKEF C=CCn1c(=O)c([C@@H]2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(Cl)ccc21 103156521 BISTXFPOPQLRTC-HSZRJFAPSA-N 497.934 5.295 30 1 JKEF COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(CCC#N)n2)ccc1-n1cnc(C)c1 141400985 UEHYTRXEDKGHOC-UHFFFAOYSA-N 485.445 5.263 30 1 JKEF N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN(c2ccccc2F)C3=O)CC1 169327900 ZCSQFELLMNFAIJ-UHFFFAOYSA-N 476.555 5.592 30 1 JKEF CC1=C[C@@H]2[C@@H](C(C)C)C[C@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(C)cc3)C(=O)[C@H]21 195166579 ZZZMQBJJRCSQIL-XBEURSISSA-N 451.636 5.196 30 1 JKEF CCCCCCC#CC#CCCCCCCCC(=O)OC[C@]1(CO)C/C(=C/CC(C)C)C(=O)O1 299854796 AJTSZCJSPWNPKP-LBAFKOQDSA-N 472.666 5.888 30 1 JKEF Cc1cc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc2cc1[N+](=O)[O-] 586978713 CWIGEANEEJVYSQ-UHFFFAOYSA-N 484.741 6.308 30 1 JKEF O=C(c1ccc(F)cc1)c1c(C(F)(F)Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625874 LDSYSPXJEJBPFE-UHFFFAOYSA-N 459.695 6.864 30 1 JKEF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc(C#N)cc1 587742689 SVUHNJDNXXYNFF-ODCWNRFASA-N 481.365 5.671 30 1 JKEF CCCCCCCCC1(CCCCCCCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815114 YOIXLAQYNXQXDH-NRFANRHFSA-N 468.539 8.819 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc(-c2cccc(Cl)c2Cl)n1 587902579 HQCXWXSJVUZUQY-UHFFFAOYSA-N 455.728 6.772 30 1 JKEF COc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC 653735467 MYQYJVPPGPHKGO-PWDIZTEBSA-N 477.384 6.494 30 1 JKEF Cc1ccc([C@@]2(c3cc(F)cc(F)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1F 962706323 XENHDOXZNGMPNR-GMAHTHKFSA-N 483.383 5.461 30 1 JKEF Cc1ccc(C(=O)CC[C@]2(CCC(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)s1 963188940 BLKHCGYXWIOQED-CUBQBAPOSA-N 472.610 5.903 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCCN1CCCc2ccccc21 1772599909 WJYQRQGYWTYEOG-UKTHLTGXSA-N 496.434 7.120 30 1 JKEF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OCCN4CCOCC4)[C@@](C)(CC[C@@H]21)C3 1857545319 OMTDRLGXSLITEL-AGMRSHLXSA-N 474.686 5.057 30 1 JKEF CCCCCCCCCC[C@@H](SCC)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857586845 IVNDYEFLPRVKIO-MCNBOAGUSA-N 462.656 6.955 30 1 JKEF Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCC(NC(=O)c3ccccc3)CC2)[nH]c2ccsc12 1857631220 VGSFNWJDRRMMSS-UHFFFAOYSA-N 497.624 5.547 30 1 JKEF CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4(C)COC4)cc3)C[C@@]21C 1857634156 WQNUAPOSCOLKRZ-WMQBTLKUSA-N 498.707 6.655 30 1 JKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCCc4ccccc43)s2)cc1 1857758664 DSLUWYLANMAVHP-OAQYLSRUSA-N 459.567 5.502 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4cc[nH]c4)C3)C[C@H](CCO)[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@]23C 2356399736 FZZKCDZNGQGDCK-FMULUOQZSA-N 475.717 6.466 30 1 JKEF C=C(C(=O)C[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2356467557 VTNNSCVGSQXDMY-HVZBPTOISA-N 475.069 6.573 30 1 JKEF CCCCCC=CC(C)=CC=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)CO)C[C@]2(C)[C@H]1C 2356544898 HVMGZGISBALRNN-DHFOHCINSA-N 458.639 5.232 30 1 JKEF CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(CCC)O1 2356560735 CONVFBAOBJVKPP-ROTAYESASA-N 458.576 7.476 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C[C@]1(C)CCC[C@]1(C)C(=O)C=CC(C)(C)O 2356655679 KKCZRODZKAGQFG-WUFINQPMSA-N 456.623 5.640 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCCCC[C@@H](C)CCCCCCCCC=C[C@@H](O)C#C 2356691773 WLEHVRQCTXLQOO-RTOKGZNSSA-N 470.782 8.525 30 1 JKEF C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(C[C@H]3OC3(C)C)c2CC=C(C)C)c(O)cc1O 40893932 YTBAFGRFSDPCBF-HHHXNRCGSA-N 480.645 6.377 30 1 JKEF biogenic,in-vivo CCCCCCCCCCCCCCC(=O)N[C@@H](CO)CCCCCCCCCCCCCC 43422767 NINIWPMFBXIDMU-SSEXGKCCSA-N 481.850 9.646 30 1 JKEF CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 44156876 ITPYFRWLCXHEKA-NVQXNPDNSA-N 474.686 6.233 30 1 JKEF N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(n4cnc5ccccc54)CC3)cc2)cc1 45338328 FVRLMEJEIHTQBH-UHFFFAOYSA-N 477.612 5.422 30 1 JKEF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(C#Cc3ccccc3)ccc21 58575387 VOFUENNZZZQQMS-UHFFFAOYSA-N 492.663 6.290 30 1 JKEF CCOC(=O)c1cc2cc(/C=C/C(=O)c3ccccc3)c3c(ccc4c(C)cc(=O)oc43)c2oc1=O 72176397 ZCLFCZSLQTVEMY-FMIVXFBMSA-N 480.472 5.434 30 1 JKEF CCOc1ccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1OC 73294949 WQYHGKIMDCOJBK-VMCPVIRZSA-N 478.673 6.616 30 1 JKEF CC1=CC(=O)c2c(c(C3=C(C)C(=O)c4cc5ccccc5c(O)c4C3=O)c3ccccc3c2O)C1=O 85853160 YXMMSGJGLZEXGS-UHFFFAOYSA-N 474.468 5.582 30 1 JKEF C[N+]1(CCCOc2ccccc2)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 102965900 FOIRSSXIKYOGBB-PVHUHJADSA-N 465.661 6.743 30 1 JKEF CO/C=C(/C(=O)OC)c1ccccc1COc1ccccc1C(=O)/C=C/c1cccc(Cl)c1 103201787 KSXPJUUZQMZJKP-VYJCLQOASA-N 462.929 5.975 30 1 JKEF CO/N=C(/c1ccc(OC(F)(F)F)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1 103276206 OVVWRFKVAHYYBM-COEJQBHMSA-N 470.369 5.977 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(CO)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 238786265 LDPMIAHPDVDASX-RHXAIUOTSA-N 468.678 6.190 30 1 JKEF CNc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(Br)cc(C)cc2Br)n1 299821604 GCHVIHQNPQMHGS-UHFFFAOYSA-N 489.175 5.106 30 1 JKEF Cc1ccc(-n2cc(/C=N/N=C3/SCC(=O)N3c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 299861938 MFDJCSOMHDDBSF-JEWNTDLPSA-N 496.552 5.226 30 1 JKEF N#Cc1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1C(F)(F)F 586961073 PBVUJPHJNABYBR-OREJSRFESA-N 474.508 5.148 30 1 JKEF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c(Cl)cc12 587077868 BLLCYSQNAKBZMN-LLVKDONJSA-N 475.854 6.306 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)nc2c1 587087089 HKXIXRROFKQOKI-KCTCVGQSSA-N 488.806 5.490 30 1 JKEF CC(C)(C)OC(=O)n1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(C#N)ccc21 587577995 PIOXZAIQZYVKAN-BVAGGSTKSA-N 482.492 5.705 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C#N)cc2)(c2cccc(Cl)c2)N1 587705561 YJYMIYHGDUEPLT-LFVRLGFBSA-N 455.758 5.939 30 1 JKEF CCOc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)ncn2C(C)(C)C 587886864 RUJHZZXLSIYIEF-UHFFFAOYSA-N 458.389 5.207 30 1 JKEF C#CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2)n1CC 653805852 UBHJGCOFTUTHKP-VWLOTQADSA-N 452.639 5.071 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634429 JYVOMVPLBDUZJF-OBTVHEKISA-N 494.513 5.628 30 1 JKEF O=C1C(Cl)=C(Cl)[C@@]2(c3cc([N+](=O)[O-])ccc31)c1ccsc1CCN2Cc1ccco1 962708619 JGUCQXAZRUDNPM-NRFANRHFSA-N 461.326 5.437 30 1 JKEF COC(=O)c1cc2c([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)ccc(OC)c2o1 963199338 XZUGUDAQUUMVQL-ZEQKJWHPSA-N 452.510 5.440 30 1 JKEF COc1ccc([C@H]2c3c(ccc4ccccc34)OC(=NBr)[C@]2(Br)C#N)cc1 1857593718 GJQARVNTUBGMNL-FPOVZHCZSA-N 486.163 5.738 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356315970 RSFAXLAMXHASJX-HDYNFIKQSA-N 456.755 7.387 30 1 JKEF C=C(OC)[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3 2356339375 JWTRQFFPEZDJDK-ZNAAKUOZSA-N 454.695 7.306 30 1 JKEF CC(=CC[C@]12O[C@]1(C)[C@H](O)c1ccccc1[C@@H]2O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2356388983 CBCKYHVYINCXKR-LHUXTNDUSA-N 470.738 8.070 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 2356417336 YKBGDHRTEYNXDH-FXVIJKHVSA-N 482.661 6.110 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@H](C)C(=C)CC[C@H](C)C(=C)C)CC[C@@H](C)C(=C)CC[C@H](C)C(=C)C 2356422687 RRFKZRGEWFCPGV-GEGGNIIISA-N 466.838 11.301 30 1 JKEF C=C1[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]2(C)[C@@H]1C=C1[C@@H]2CC[C@H](C(C)(C)O)[C@@]1(C)CCC(=O)O 2356581989 SCRHXYJKBNGZOH-QRARVJOUSA-N 486.693 6.631 30 1 JKEF C=C(C)[C@@H]1Cc2c(c(CC=C(C)C)c3oc(-c4ccc(O)cc4O)c(CC=C(C)C)c(=O)c3c2O)O1 13373205 JUKNJJGMLFWBBL-DEOSSOPVSA-N 488.580 6.474 30 1 JKEF biogenic C=CCn1cc(-c2ccc(Cl)cc2Cl)c([C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 28470758 CIBUYESLSNIXEW-HSZRJFAPSA-N 477.222 7.789 30 1 JKEF CN(C)CC/C=C/c1ccc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2c1 40938821 QRXPZWLLSYLKBW-GQCTYLIASA-N 489.048 6.353 30 1 JKEF CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C/C(O)=N/S(C)(=O)=O)n2C1 43067812 OBULYSFMYVVXPN-UHFFFAOYSA-N 456.995 5.516 30 1 JKEF CCCCCCCCCCC(=O)O[C@H](CC(=O)OCCOc1ccccc1)C[N+](C)(C)C 43242513 LCHBTKBGOPKIPB-XMMPIXPASA-N 450.640 5.148 30 1 JKEF COc1ccc([C@H]2C(=O)[C@@H](c3ccc4c(c3)CCCC4)N=C3SC(C(C)=O)=C(C)N32)cc1OC 49089903 QMBCLUZAEGJKMG-RPWUZVMVSA-N 476.598 5.173 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@H](Cc1cc[nH]c1)C1CCCCC1 58502132 HAXDBZSPUNQHFS-ATPPIACKSA-N 456.030 7.592 30 1 JKEF Cc1ccc(Nc2ccccc2C(=O)Oc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 73220395 GMBCJSVKQMIWMX-RDRPBHBLSA-N 465.509 6.925 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CC 136867532 GQQCWHAYEUVGOI-CPCREDONSA-N 450.880 12.297 30 1 JKEF COC(=O)[C@H]1C(C)=NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 169728306 RYAAZIWNSRZHNY-TZFWCWEWSA-N 492.619 6.168 30 1 JKEF O=C1C[C@@H](c2c(C(F)(F)F)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl 299827584 LGARZUXXEONOTJ-JTQLQIEISA-N 466.830 7.386 30 1 JKEF COc1cc([C@H](CC=C(C)C)OC(=O)c2ccc(Cl)cc2)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299835985 XKVMHNHFERTOLY-VCGWEGALSA-N 484.936 5.538 30 1 JKEF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(C#N)cccc6[nH]5)cc4)nc(O)c23)C1 587040166 XCBAEUBKBXFBHQ-AWEZNQCLSA-N 451.555 5.994 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 587407418 JEGPBBJOOYASGG-YZEFSCLBSA-N 459.630 6.225 30 1 JKEF CCC#CCOc1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540856 RHUXVINNCOTKCS-WIOPSUGQSA-N 479.326 5.650 30 1 JKEF Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CSc2ccccn2)cc1 587625253 DMXIXAUERKPZMU-UHFFFAOYSA-N 470.413 7.699 30 1 JKEF C=CCOc1cc(Cl)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587691430 FUYQACJLNUVOPK-LAJNKCICSA-N 454.767 5.829 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822432 KJBFORJDLRSUPT-AIUHUKMKSA-N 480.550 8.819 30 1 JKEF Cc1ccc(-c2nc(-c3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc3)no2)cc1 587883424 KVNMEEGIBYFMNS-UHFFFAOYSA-N 476.363 5.729 30 1 JKEF Nc1cc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587893187 WLBFWFDGDYLKCD-UHFFFAOYSA-N 480.111 5.067 30 1 JKEF CC(C)(C)OC(=O)N1CCc2scc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2C1 587899269 ZQFBZWCYDFFNRN-UHFFFAOYSA-N 479.429 5.059 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)CC(=O)Nc2ccc(Br)cc2)cc1 587906433 FLIXWNUHDFEKIE-UHFFFAOYSA-N 497.776 5.478 30 1 JKEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)nn2c(C(F)(F)F)cc(-c3ccccc3)nc12 587914868 PJXPFWPFHBZGPA-UHFFFAOYSA-N 471.822 5.175 30 1 JKEF C/C(=N\Nc1ccc(F)cc1)c1cc2c(C)cc(=O)oc2c(/C(C)=N/Nc2ccc(F)cc2)c1O 653808331 HXWCQIZBMRNZGT-CMNXJCJSSA-N 476.483 5.757 30 1 JKEF C=CCOc1cc(Br)c([C@@H]2c3ccsc3CCN2Cc2cccn2C)cc1OCC 962398730 NWQSCKXYSCCDDN-DEOSSOPVSA-N 487.463 5.960 30 1 JKEF N#CCCCCCC[C@@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962626118 DVHWOOMADPNDDS-UPVQGACJSA-N 471.479 5.164 30 1 JKEF CCCCCCCOc1ccc([C@@]2(c3ncco3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1 962635925 VCZRRNQSYGVBFG-PBBNMVCDSA-N 478.633 6.209 30 1 JKEF CC1(C)CC(=O)/C(=C/Nc2ccccc2)[C@]2(C1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963185389 RIVDEFISRLVTGD-ZLPXCOMQSA-N 492.925 5.538 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1C1=CCOCC1 1772592754 XFOGVUIDXBMSQZ-RUZDIDTESA-N 495.501 5.857 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1Oc1nnnn1-c1ccccc1 1857554568 OKFIUDPNYJAZIJ-NTUHNPAUSA-N 477.318 5.122 30 1 JKEF COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1OC 1857615708 FTJUMKDWFGZFER-BAQHSMLZSA-N 458.381 6.091 30 1 JKEF C#CC=C[C@H](O)CCCCCCCCCC=CCCCCCCCCCCC[C@@H](O)C#CC#CCO 2356803408 XBKWTWBPTSNTKX-JHOUSYSJSA-N 496.776 7.255 30 1 JKEF C=CCNC1=N[C@H](c2cccc(Cl)c2)C(C(=O)OC)=C(C)N1Cc1ccc(C(F)(F)F)cc1 199425575 CBGICVIHDZGUQS-OAQYLSRUSA-N 477.914 5.494 30 3 JKEF CCCCO/N=C(\C)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702565 WBPYSIGQTKIARR-PCEWRDAZSA-N 464.562 5.707 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@@]21C 33831472 JCGXIYQLRYPHDG-GJEKLITPSA-N 456.711 6.320 30 1 JKEF in-man CCOC(=O)[C@]1(O)C[C@@]2(C)C(=C[C@H](O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1=O 35050037 LWPQYXUQONLZTN-TYIMOJGGSA-N 474.682 5.082 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]2CC(C)C)C[C@@H](O)[C@H](C)[C@@H]1O 37865402 PWDFUTZVBZEMCB-MZKRHZEPSA-N 496.732 6.544 30 1 JKEF C/C(=N\Nc1ccccc1)[C@@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807329 CKJYYVNDXWHQBU-LFDDRKGQSA-N 455.558 5.296 30 1 JKEF C#C[C@]1(OC)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@H]3CC[C@@]21C 40712745 JDWCKOQKHQHXFI-NASFCSASSA-N 453.630 5.858 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1c(Cl)cccc1Cl 40972348 HMTXDKNOQUPZBM-FYSMJZIKSA-N 456.369 5.918 30 1 JKEF CC(C)C[C@@H](C(=O)O)c1cc(C#Cc2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1 59287958 CGWDWQRZMQTWCZ-RUZDIDTESA-N 472.453 7.265 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4C(=O)C=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 66112277 CYWKOHDPZDOSBL-FEFVXZRJSA-N 480.645 6.045 30 1 JKEF biogenic C=C1C=C2[C@@]3(CC[C@H](C[C@H](CO)CC4=C[CH+]N=C4)C3)CC[C@H](C3CCCCC3)[C@@]2(C)[C@H]2[C@@H]1C2(C)C 85545160 WYUAUEXSJDVOMG-WZKNWJTESA-N 474.753 8.099 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCC(=O)O[C@@H]1c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 85964625 KLZLSRCDCWZALP-WJOKGBTCSA-N 494.672 8.065 30 1 JKEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCC3)ncc2[nH]1 95581944 ZQWHAXATAXETST-UHFFFAOYSA-N 476.584 5.035 30 1 JKEF CC(C)S(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1 96908667 OCCOWFYJAAMNOG-UHFFFAOYSA-N 459.518 5.341 30 1 JKEF CC(C)=C[C@@H]1[C@@H](OC(=O)c2ccc(F)cc2C(F)(F)F)C(=O)C=CN1C(=O)Oc1ccccc1 96938181 YJQSQYXANADGNN-TZIWHRDSSA-N 477.410 5.302 30 1 JKEF N#Cc1ccc(COC[C@H]2[C@H](C/C=C/CCCC(=O)O)[C@]3(c4ccc(F)cc4)CO[C@@H]2C3)cc1 100757968 JLXPONKBTPMMNI-IDMAJDGCSA-N 463.549 5.388 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCCC 116324140 OKQGOONCABNXHR-UMSFTDKQSA-N 478.934 13.365 30 1 JKEF CC1(C)C=CC2=C(O1)C(=O)C1=C(C2=O)c2c(O)cc(cc2O)CCCCCCCCCCCCCC1 141162640 LNALKEIQYKOVHK-UHFFFAOYSA-N 492.656 7.250 30 1 JKEF Cc1cc(C)c(-c2nc3c([nH]2)CO[C@H](C)C3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150325624 YQQKZTMNOJNJNC-LJQANCHMSA-N 454.574 5.046 30 1 JKEF COCOc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(F)c2)c(OCOC)c1CC=C(C)C 218753374 IZVYUDSXABIGTC-DHZHZOJOSA-N 474.525 5.213 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 256446529 TWKNDDJHVQUEJF-XVSSBROWSA-N 458.727 5.968 30 1 JKEF endogenous,in-man C[C@H]1CN(c2ccc(NC(=O)[C@H]3CC[C@@H](Oc4cc(Cl)ccc4C#N)CC3)cc2)C[C@@H](C)O1 261136829 MGIROGTULLABHB-KSNQQSQUSA-N 467.997 5.402 30 1 JKEF CCCCCCCCOc1cc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2cc1Br 587072579 SFPTUDKTCLGEAW-UHFFFAOYSA-N 477.830 7.144 30 1 JKEF C#CCN(Cc1nc2cc(Cl)c(Cl)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190525 KYUHKWOSXSESBX-UHFFFAOYSA-N 477.351 5.649 30 1 JKEF COc1cc2c3c(c1)O[C@@H](c1cn(C(=O)OC(C)(C)C)c4cc(C(F)(F)F)c(C#N)cc14)[C@@H](C2)C3=O 587420759 HDRNKZBXVHBHES-QMHKHESXSA-N 498.457 5.812 30 1 JKEF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1ccc(C#N)cc1 587568321 BKAABRLXXFYHQW-UHSQPCAPSA-N 479.488 5.554 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604509 UQXDICARNNXAHR-HVOSOHGQSA-N 478.673 8.594 30 1 JKEF O=C(c1cccs1)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625585 FQGJAWRQCCZPAY-UHFFFAOYSA-N 481.286 7.152 30 1 JKEF O=C(c1ccc(OC(F)F)cc1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626293 SIWGCDBSTISXEF-UHFFFAOYSA-N 491.256 7.057 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(CC#N)[nH]2)(C(Cl)(Cl)Cl)N1 587681285 KHXPOQPRPCZSLK-ABKXIKBNSA-N 465.581 5.130 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(C(F)(F)C(F)(F)C(F)(F)F)N1 587710241 QVBZHOZQFLHFFM-MGPLVRAMSA-N 488.216 6.199 30 1 JKEF COC(=O)c1ccccc1-c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587876827 PIUHGYVUSFMONJ-UHFFFAOYSA-N 466.364 5.352 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(C(=O)OC)ncc2[nH]1 587959175 KDTSWQUBVMDJPF-KHPPLWFESA-N 469.714 8.495 30 1 JKEF C[C@]1(c2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963185306 FCLOFAWUGKJGQK-KYJUHHDHSA-N 478.617 5.906 30 1 JKEF COc1ccc(-c2nn(CCC#N)cc2[C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963208215 SADDNHUEIQYABZ-MFMCTBQISA-N 473.580 5.685 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(C(F)(F)F)cc4)cc3O2)cc1 1857535055 NXKRAHRNNCSFCY-RDPSFJRHSA-N 496.481 6.173 30 1 JKEF CCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C 1857574664 ULQLIUHMFMGRIO-BLZQOCCISA-N 459.674 6.123 30 1 JKEF COc1c(F)cc(F)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857591843 VUFIITZXANUSIC-UHFFFAOYSA-N 499.464 5.423 30 1 JKEF C=C1C[C@]2(CC[C@H]([C@@H]3CC[C@@H]4CC[C@H](O)C[C@]4(O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@H]1CC2(C)C 2356368323 JZCFSIZLBDFUMH-GDPDAXMOSA-N 468.722 6.415 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C(=O)O)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](C=O)CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356404704 VDSRNVXJCUZTBQ-VDMFHSSKSA-N 484.677 6.218 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C)[C@@H]1C[C@@H]3O)[C@@H](C)C(=O)O 2356455741 GVRZLCAYCZTYBS-XFCGVHLRSA-N 472.666 5.159 30 1 JKEF CCCCCCC[C@H](CC=CCCC(=O)NCC(=CCl)C1=CCC[C@@H](OC(C)=O)C1=O)OC 2356477756 GNKNIPRNBZCJGO-ISKFKSNPSA-N 482.061 5.548 30 1 JKEF CO[C@@H]1C[C@@H]2C(C)=CC(=O)[C@@H](C(C)C)[C@@H]2C=C(C)[C@@]2(OC(=O)Cc3ccccc3)C=C[C@@]1(C)O2 2356792266 JNFDKSAKZKRCTK-BOIOOQROSA-N 464.602 5.212 30 1 JKEF Cn1cncc1[C@](O)(C#Cc1ccc(Cl)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13488743 RHTSWGZKPCQUKZ-PMERELPUSA-N 473.963 6.053 30 1 JKEF CC(C)c1ccccc1SC1=C(O)O[C@](CCCC(=O)N2CCOCC2)(c2ccccc2)CC1=O 27846381 CBOUGZKHOQLTRR-NDEPHWFRSA-N 495.641 5.543 30 1 JKEF S=C(N/N=C(\c1ccccc1)c1ccc(Br)cc1)Nc1ncc(C2CCC2)o1 35862310 ODQVFYUKQDSAEA-NCELDCMTSA-N 455.381 5.444 30 1 JKEF CCCCCCCCCCCCCCC[C@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 44387025 CPTVXANOOLZOCG-LJAQVGFWSA-N 494.853 6.370 30 1 JKEF biogenic CCCCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCN(C)CCCN1 44406087 YCWNIHIHFQDYID-HHHXNRCGSA-N 466.799 5.590 30 1 JKEF biogenic CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cccc(OC)c2)N1 49762787 COMJBVHKZXUIPD-BDYUSTAISA-N 462.744 6.996 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(OC)cc2)N1 49762789 YYAQNEUIBTYANW-AHKZPQOWSA-N 462.744 6.996 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@]4(C)C[C@H](CC(C)(C)O)CO4)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O 58632517 CDTXSCLKUNDXBZ-SIYPKADPSA-N 458.683 5.330 30 1 JKEF in-vitro C=C1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C 70454184 SFPUEIBAFNRBBA-AKMRSUKBSA-N 452.723 8.429 30 1 JKEF biogenic,in-vitro COc1cc2c(-c3cc(-c4ccc(F)cc4Cl)c(C#N)c(N)n3)c[nH]c2c(OC)c1OC 72175809 ITLZJGLRCUMPSA-UHFFFAOYSA-N 452.873 5.169 30 1 JKEF C=CCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCCCCCCCCCCCCCCC 85646773 QJUBWUZGEIQQCQ-PXLJZGITSA-N 490.945 13.387 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)C=C[C@]43C)[C@H]2C1 85892321 DFSIQVYXMRYQGI-ZWHFGQEOSA-N 468.678 6.189 30 1 JKEF in-man COc1ncccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 96176688 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C[C@H]([C@@H]1C[C@@]2(C)O[C@@](C)(O1)OC2(C)C)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 255270857 UAMNQQSQGZMOGV-ZUBNPIMFSA-N 484.677 5.564 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]3CC[C@]21C 255282865 YAEIPGASNIIPBB-QPMDXCJZSA-N 456.711 7.090 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255288046 ZXXUJMOAEPICQO-GFBDDSGGSA-N 498.748 7.518 30 1 JKEF C=C(C)[C@@H]1CC(=O)C2=C(C(=O)C[C@]34CO[C@@]5(CC)CC[C@](C)(O5)[C@H]3CC[C@@]24C)[C@@]1(C)CCC(=O)OC 299824269 AZCYHVVCJDPVDB-MXYUDKIHSA-N 498.660 5.489 30 1 JKEF CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O 299865979 UZWFCWJJWBZPHJ-BWAHOGKJSA-N 464.562 5.008 30 1 JKEF COc1nccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586979042 OXCAIVNHCNZSDT-UHFFFAOYSA-N 456.731 5.495 30 1 JKEF Cc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1C#N 587188945 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C#C[C@@H](O)C=CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C#CC#CCO 2356636221 ZWJARSVAHFADSL-ZWXJPIIXSA-N 484.765 7.089 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC[C@@H](O)CCCC 2356653613 MPNLMYCVBPQFHS-LJAQVGFWSA-N 480.818 9.668 30 1 JKEF C[C@@H](C[C@@H](C)C[C@H](C)C1=N[C@@](C)(C(=O)O)CS1)C(=O)C=C(O)c1[nH]c(Cl)c(Cl)c1Cl 2356664561 ZQUHVOUFWOBOIQ-CFZCINTLSA-N 495.856 6.120 30 1 JKEF CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)c2cc3cc(C)cc(O)c3c(O)c2C1=O 15215606 JPYKYGKPHWIDPA-UHFFFAOYSA-N 460.614 7.875 30 1 JKEF biogenic CN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 28126509 DEBHKDIXPHKCQM-UHFFFAOYSA-N 460.528 5.289 30 1 JKEF C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28705003 DZKNASAQOCKUCJ-UZTOHYMASA-N 475.013 6.058 30 1 JKEF CC(C)CN(CCCCc1ccccc1)C(=O)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NO 35271710 MJDFVHNVTWGIOK-MUUNZHRXSA-N 488.628 5.651 30 1 JKEF CO[C@H](c1ccccc1)[C@@H](C#N)CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 40567260 ZUCFWIKSKYSZJD-GBXCKJPGSA-N 468.384 6.555 30 1 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8.596 30 1 JKEF CCCCCCCCCCCCCC(=O)NCc1cccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)c1 43620341 NCILKDBSVQMVJH-NVQXNPDNSA-N 474.686 6.233 30 1 JKEF COc1ccc(C(=O)/C=C/c2ccc(OCc3nnc(COc4ccccc4)o3)c(OC)c2)cc1 66252002 XCSDIFNNSSFFME-RIYZIHGNSA-N 472.497 5.141 30 1 JKEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(C)cc3)nc2-c2ccc(C#N)cc2)C1 82158573 YBMLTHNMPFYADM-VXKWHMMOSA-N 467.617 5.629 30 1 JKEF CCOS(=O)(=O)/C=C/Cc1cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2o1 84731774 BFRSRVLGGOZESB-VIZOYTHASA-N 467.543 5.440 30 1 JKEF C=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 85547213 HCAYWULUVHVYJQ-SEJZZQETSA-N 494.804 8.759 30 1 JKEF biogenic,in-vitro CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](NC=O)[C@@H](C)CC 95557274 CBHKWVNFZKJLIS-JSLVBRCRSA-N 495.745 6.882 30 1 JKEF C[C@@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(F)(F)F)c(F)c1 113488484 JVEMIXUBIITKHD-LLVKDONJSA-N 493.810 6.122 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCCCC[C@@H](C)CCCCCCCC 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C=CCc1cccc2nc([C@@H]3C[C@H](Oc4cccc(Cl)c4Cl)CN3C(=O)OC(C)(C)C)[nH]c12 587057118 SIDZYOPZXZJGNL-LPHOPBHVSA-N 488.415 6.728 30 1 JKEF Fc1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1Br 587091734 NRXCKVKMWDKCNJ-UHFFFAOYSA-N 458.131 5.486 30 1 JKEF C=CCc1c(/C=C\[C@H]2C(C)=CCCC2(C)C)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366768 ZRKCLRWYAHCAJX-LGIXDALBSA-N 463.621 8.781 30 1 JKEF O=Cc1cn(-c2ccccc2)nc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882245 QPFGTQFEOAAUPF-UHFFFAOYSA-N 488.374 5.369 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)C(F)(F)F)cc1 587892173 AUIPPJHXCTZSPI-UHFFFAOYSA-N 452.206 5.238 30 1 JKEF CC[C@]1(c2cc(B3OC(C)(C)C(C)(C)O3)c(C)s2)NCCc2c(Cl)cc(Cl)cc21 963116415 WVYJZJGPXUJKNI-QFIPXVFZSA-N 452.256 5.462 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cc(Br)c([N+](=O)[O-])s1 963197339 SOOGWGFTJIYNCO-UYAOXDASSA-N 454.349 5.631 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@]12C 1772491066 YCGKSBDRFMKJGQ-TUUMQSBQSA-N 454.783 9.212 30 1 JKEF COc1ccccc1Oc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C#N)cc2)cc1 1772613198 KEBDOGAJZSRYOA-UHFFFAOYSA-N 470.550 5.755 30 1 JKEF O=C(CCc1ccccc1)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1 1857599462 GACHCUZXVHXXQE-UHFFFAOYSA-N 485.399 6.376 30 1 JKEF N#Cc1ccc2c(c1)nc(CCc1ccc(-c3ccc(=N)[nH]c3)cc1)n2Cc1ccccc1Cl 1857769629 SDBPCACWISQKNM-UHFFFAOYSA-N 463.972 5.869 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(COc3ccc(-c4ccccc4)cc3)nn1)=CCC[C@@]1(C)O[C@H]21 1857770470 MPVPEFOUWMRSHU-XIYUWPQBSA-N 497.595 5.280 30 1 JKEF COc1ccc(C(=O)/C=C\Nc2ccc(-c3nc4cc(OC)c(OC)c(OC)c4s3)cc2)cc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c1ccc(C=Cc2nc(C#N)c(N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)o2)cc1OC 2356738655 XTQFSJDYAOBCLM-WFEWNJSDSA-N 486.616 5.133 30 1 JKEF CCN(CC)C[C@H](O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 4489043 JOXDTDCSDZLTSL-FQEVSTJZSA-N 495.660 5.168 30 1 JKEF C=CCc1cc([C@H](Cc2ccccc2)NC(C)C)cc(OCc2ccccc2)c1OCc1ccccc1 5957502 JWNPXNFTECCZRN-YTTGMZPUSA-N 491.675 7.855 30 1 JKEF COc1cc(Nc2c(C#N)cnc3cc(OCCCn4ccnc4)c(OC)cc23)c(Cl)cc1Cl 13470122 KQEWHGHWFIFGMR-UHFFFAOYSA-N 498.370 5.840 30 1 JKEF CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCC[C@H](C#N)c3ccccc3)cc1OC2(C)C 13781723 IIQQQYZNKDCKQP-LGPLSSKUSA-N 457.658 8.148 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(CCC)O1 14140996 UEXFAQDUVJPKAX-ICACTRECSA-N 472.603 7.866 30 1 JKEF biogenic CC/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 27203224 QMIRYAIGBBPWGB-WBWFXSCKSA-N 474.582 5.457 30 1 JKEF O=C(/C=C/c1ccc(OCc2ccccc2)c(I)c1)c1ccccc1O 28713578 ZVDKVVBXOVUKNG-ZRDIBKRKSA-N 456.279 5.472 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]([C@H](C)CCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 29249688 DFOWDEBIOXYKFC-ZYXRLJPJSA-N 458.727 6.875 30 1 JKEF C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)C(=O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 40423353 ZMYIWCZPWCZTCD-ATUMDCNTSA-N 484.633 5.780 30 1 JKEF CC(=O)N1c2cccc(C#N)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl 40876333 LRKCQHCLUVLYJO-HSZRJFAPSA-N 454.357 6.028 30 1 JKEF CC1=CC[C@@H]([C@@](C)(O)CCCC(C)(C)NC(=S)NN=C(c2ccccc2)c2ccccc2)CC1 53313313 ACAIADFJRAFBGM-IRPSRAIASA-N 477.718 6.349 30 1 JKEF COc1ccc(CN[C@H]2CC[C@H](OCC#Cc3c(-c4ccccc4)sc4ccccc34)O[C@H]2C)cc1 71341984 MHQKRRHDIWJZPM-PKIMSIDOSA-N 497.660 6.628 30 1 JKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c(-c4ccccn4)c3Cl)ccc2Cl)c1 72109710 AASLKIYYTISYOA-UHFFFAOYSA-N 471.731 6.675 30 1 JKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2 104072909 WWBJYDSPIQXJPX-OMSIWZRRSA-N 459.970 6.246 30 1 JKEF C[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(C(F)(F)F)c(F)c1 113488487 JVEMIXUBIITKHD-NSHDSACASA-N 493.810 6.122 30 1 JKEF CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)c1ccc(C#N)cc1)c1ccc(OCF)cc1 139052833 OKYZBUKLYSFYQA-JOCHJYFZSA-N 465.550 5.228 30 1 JKEF N#CCCSC1=NC(c2ccc(O)cc2)=C[C@@H](c2cc3cc(Cl)ccc3nc2Cl)N1 169325542 PLGORFFIJSUJJK-FQEVSTJZSA-N 455.370 5.935 30 1 JKEF 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CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C)C(C)C 205997319 QYJMQOSHGMQIFE-ZVUCCRIOSA-N 482.705 6.730 30 1 JKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 238735709 UHALFUGJNOPRFD-UYHKNJAOSA-N 484.809 9.232 30 1 JKEF CC1=C(C)[C@@]2(C)CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)[C@H]2CC1=O 238768733 ZYHNGVBJNTUORM-QALQRMCLSA-N 468.722 7.832 30 1 JKEF COC(=O)C[C@@]12C(=O)C=C(C/C=C(\C)CCC=C(C)C)C(=O)[C@H]1CC=C(C)[C@H]2CC=C(C)C 238780745 KQRHISQZMXFNKQ-ITPUKWAGSA-N 452.635 6.636 30 1 JKEF C=C1CC[C@@H]2CC=C(C#CC#CC[C@@H]3O[C@@H]3CCCCCCC)O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C 257734911 YYGGQNGAVIATMP-XQPXMBLVSA-N 462.718 7.983 30 1 JKEF endogenous,in-man FC(F)(F)Oc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1Br 586910419 PCYZYQUDICZEOQ-FQEVSTJZSA-N 489.332 5.874 30 1 JKEF Clc1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2n1 586977514 WWVAEFYWUUKLQQ-UHFFFAOYSA-N 461.150 6.140 30 1 JKEF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587055189 KSYYIQSWTYAPSD-NRFANRHFSA-N 478.339 5.178 30 1 JKEF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnn1-c1ccc(C#N)cc1 587344749 YGJYEFNELTVESJ-AHKZPQOWSA-N 453.473 5.171 30 1 JKEF Cc1ccc(C)n1-c1ccsc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611072 FAHZVDCPXGAJFW-GJZUVCINSA-N 456.523 5.632 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C(F)(F)F)cc2C(F)(F)F)N1 587712364 PBARRYXIRKIGJE-XLFHBGCDSA-N 470.226 6.424 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc2c(Br)cccc12 587877134 WAGHFGNZTRNHDW-UHFFFAOYSA-N 461.186 5.814 30 1 JKEF Cc1ccc(Oc2ccc(N)cc2Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880207 UAADSAJJXBEXGA-UHFFFAOYSA-N 473.787 6.040 30 1 JKEF CC(C)CCCCCCCCCCCCCCCCCc1nc2cc(C#N)cc(Cl)c2[nH]1 587957656 OJPCJQGIRGHWLJ-UHFFFAOYSA-N 458.134 9.528 30 1 JKEF N#Cc1cccc([C@]2(c3ccc(CN4CCSCC4)cc3)c3c(F)cccc3C[C@@H]3CCCN32)c1 963100952 JCRKBYDVSNZSDQ-BHBYDHKZSA-N 483.656 5.559 30 1 JKEF C[N@+]1(CC2CCCCC2)CCC2=C(C1)SC(=NC(=O)Nc1ccc(Cl)cc1)/C2=C(/N)O 1772602740 WUIFOPZTWBFNEL-MUUNZHRXSA-O 462.039 5.430 30 1 JKEF COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3cc(OC)ccc3O)c2)c(F)c1 1857758887 IOYXJJOSXGUFCD-WGPYJDKQSA-N 450.462 5.085 30 1 JKEF CCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](O)CN(CCCCCCCCCCCC)[C@@H]1CO 1911581755 AROGSSUMKKZSGM-GOGZTAQTSA-N 499.821 6.612 30 1 JKEF C=CC[C@H](O)[C@H](C)CCCC[C@H](O)[C@H](C)C[C@@H](C)CC[C@@H](O)CC(=CCl)Cc1ccccc1 2356324028 ORENNUJWZUSRAQ-REFPMGOSSA-N 479.145 7.040 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](C(C)=O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356329272 ALOIIDASAYJFPV-MWSHUEFVSA-N 452.767 8.869 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H]2C[C@@H](OC)CC[C@@H]2CC(C)C)c1 2356353948 URLZWYFZUUYSGW-DURWQBQJSA-N 470.694 7.516 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]23C)[C@@]1(C)CCC(=O)OC 2356434435 RDQBGGUAGJGXHK-HONOUZKASA-N 484.721 7.892 30 1 JKEF CC[C@@H](C(=O)C[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356499920 LRMLRIPSTBXOPC-JNBUQTFGSA-N 491.112 7.043 30 1 JKEF C=C(CCC=C(C)CCC[C@H](C)CCC(=O)[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1CC=C(C)CC1 2356610919 BXWWQVYVQNHUMW-UKPFBVGCSA-N 498.880 11.440 30 1 JKEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3([C@@H]1OC(=O)C(C)=CC)[C@@H]2OC(C)=O 2356630056 ALSZHZPQTCVXIR-OCHLGFPNSA-N 458.595 5.070 30 1 JKEF CC(C)=CC[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3 2356632844 IJDKSGMUNLLABQ-MGMBCKJRSA-N 456.711 6.629 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C(=O)O 2356797221 NRGZJTMNAQXMRA-DHIAWCRPSA-N 456.711 7.256 30 1 JKEF CC1=CC(=O)[C@]2([C@@H]3C(=O)c4c(cc(C(C)C)c(C=O)c4C)[C@@]3(C)O)C(C)=CC=C(C(C)C)C=C12 2356803468 XCVPGCKCIJONMH-OCBJUFRSSA-N 458.598 5.935 30 1 JKEF N#Cc1c(-c2ccccc2Cl)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCOCC1 892313 PXCUPLBXXZQMKO-UHFFFAOYSA-N 484.408 5.545 30 1 JKEF C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(=O)c2ccccc2)c2ccc3c(c2)OCO3)c(OC)c1 13311380 RJWAIUBGAOQMRT-QYBDOPJKSA-N 476.525 5.527 30 1 JKEF endogenous,in-man COc1ccc([C@](C#N)(CCCNC2c3ccccc3CCc3ccccc32)C(C)C)cc1OC 13556919 VLSDGCOYLPERNA-HKBQPEDESA-N 468.641 6.379 30 1 JKEF C[C@H](C/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21)N(C)C 27088135 IYEMKLWMRYOYIC-WUUBGPOGSA-N 475.942 5.670 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 28637198 XRICJCSDSSJSBM-JOQCCHAVSA-N 490.732 7.233 30 1 JKEF C/C(=N\Nc1ccccc1)[C@H](CN(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 38807330 CKJYYVNDXWHQBU-DINSYBFXSA-N 455.558 5.296 30 1 JKEF O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc([C@@](O)(CC(F)(F)F)C(F)(F)F)cc1 44069768 WGEBFTQNSAJNQB-HNNXBMFYSA-N 495.363 5.147 30 1 JKEF CCCCCCCC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)CCOCc1ccccc1 49745837 CKEWGBITFVNKTA-HZFUHODCSA-N 495.660 5.911 30 1 JKEF C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C=O)CC[C@]12C 59205490 HDXSEJMHFIDKAU-AHQZNLJJSA-N 468.678 5.872 30 1 JKEF C#C[C@H](O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 95582749 NKDDPNOABGNBGE-FAOJOLMRSA-N 466.750 6.999 30 1 JKEF CC(=O)Nc1nc2ccc(Oc3cccc(NC(=O)Nc4ccc(C(C)(C)C)cc4)c3)c(C#N)c2s1 96169493 RDBDOTCDRVNSGD-UHFFFAOYSA-N 499.596 6.860 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 100777683 RMIVRCBSQPCSCQ-HSVYKXAASA-N 484.721 6.501 30 1 JKEF endogenous,in-man CCO/N=C(\C)C1=C(O)C[C@H](c2ccc([C@H]3CC(=O)C(/C(C)=N/OCC)=C(O)C3)cc2)CC1=O 101976260 TZJISDQRHZKOQH-MJBWZVTPSA-N 468.550 5.029 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC(C)C 103544565 VJRCIYUURMBCEF-VPBZDTSNSA-N 475.585 6.247 30 1 JKEF Cc1cccc(C)c1N(c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1)c1ncccn1 118361653 SGITVUGWFCSOGQ-UHFFFAOYSA-N 475.593 5.091 30 1 JKEF CC(C)(C)N(Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2no[n+]([O-])c2C#N)c1)N=O 169324859 PHRBMRLENISBBQ-UHFFFAOYSA-N 477.912 5.074 30 1 JKEF CCN(CC)CCOC(=O)c1ccc(/N=C/[C@@H](C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1 169688719 JRKRKQBBHCTDED-VICVKWBVSA-N 476.602 5.327 30 1 JKEF C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 238782498 ZZSQAEGEPHRPKG-RUWIERQSSA-N 466.750 8.516 30 1 JKEF C=C(CC[C@@H](O)C(C)(C)OC)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255197503 AYXYXPOOWULLBO-DCTCQQGBSA-N 474.770 7.155 30 1 JKEF CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@]24O[C@H]4C[C@]2(C)[C@H]4CC[C@@H](C(C)C)[C@]4(C)CC[C@@]32C)C1(C)C 255271750 UNUFKHRIDHWORC-DIFZTDDDSA-N 456.755 7.890 30 1 JKEF O=C1C[C@H](c2c(Cl)ccc(-c3ccccc3)c2Cl)CC(O)=C1Sc1ccccc1Cl 473127195 UYUVKPZATFLTAW-OAHLLOKOSA-N 475.824 8.322 30 1 JKEF CCCCCCCCCCCCCCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O 586991588 PPTBSFMFEUOVQR-UHFFFAOYSA-N 457.658 8.786 30 1 JKEF Fc1c(F)c(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c(F)c(F)c1S 587134509 MHIWBDQSCBMPAP-UHFFFAOYSA-N 461.156 5.736 30 1 JKEF N#CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330243 NJFSAZFXWMFEKD-FYYLOGMGSA-N 459.370 5.857 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)Cc1cc(Br)ccc1-2 587884427 KKBCEMKEBZOEAV-UHFFFAOYSA-N 485.208 6.038 30 1 JKEF COCCCN1CCc2ccc(OC)cc2[C@@]12CC(C)(C)CC(=O)/C2=C\Nc1cccc(OC)c1 961321676 KIHDPIGXJRMCKS-NLTKXKDSSA-N 478.633 5.179 30 1 JKEF N#Cc1ccccc1[C@]1(CCc2ccc(Cl)cc2)c2ccsc2CCN1Cc1ccco1 962702733 GPEGVHSOAUBNKX-HHHXNRCGSA-N 459.014 6.801 30 1 JKEF C=CCOc1ccc(Br)cc1[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186445 UATPOFZGXQWRRW-RDTXWAMCSA-N 490.703 5.374 30 1 JKEF COc1cc(OC)c2sc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(O)c4)cc3)nc2c1 1857771743 CZPXKKXJATUDPG-KHPPLWFESA-N 462.527 5.503 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C5CCCCC5)cc4)cn3c2)cc1 1911572314 WFFCJIBDMVYPPL-NDEPHWFRSA-N 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465.601 5.428 30 1 JKEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)CCc1cc(Cl)c(Cl)cc1-2 116871412 BEGIYCBXMJSJFE-BUVRLJJBSA-N 477.329 5.219 30 1 JKEF CCCCCC/C=C\CCCCCCCCCCCCCCCCCC[C@@H](OC)C(=O)OC 206960512 MAJOLXCHPHSTDO-MQGJRLHQSA-N 466.791 9.723 30 1 JKEF CCCCCn1cc(COc2ccc(/C=C/C(=O)c3cc4c(cc3O)OC(C)(C)CC4)cc2)nn1 299868015 ZERQBXFSDVDPIT-FMIVXFBMSA-N 475.589 5.753 30 1 JKEF C[C@H](Oc1ccccc1Cl)C(=O)ON=C1CCCCCCCCCCC(=O)OCCC1 472802923 FEJGCSCYJSYCGY-IBGZPJMESA-N 451.991 6.245 30 1 JKEF FC(F)(F)c1cc(Oc2ccc(-c3nc4cnc(C(F)(F)F)cc4[nH]3)cc2)cc(C(F)(F)F)c1 587109794 JWAWHTIHCLUXEA-UHFFFAOYSA-N 491.313 7.474 30 1 JKEF N#Cc1cc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2cc1C(F)(F)F 587164896 DZERDVZLORQMPM-UHFFFAOYSA-N 476.437 5.930 30 1 JKEF CCCCCCCCOc1cc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2cc1Br 587166910 JUYBKQJBSSPGGS-OUKQBFOZSA-N 488.401 6.856 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](C)n3ncc([N+](=O)[O-])c3C)[nH]c2cc1Br 587267426 KIPLYFWRVSVVTM-OAHLLOKOSA-N 478.391 6.087 30 1 JKEF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1ccccc1C#N 587573826 UHQLOUIYLGJTIY-GGXMVOPNSA-N 479.488 5.554 30 1 JKEF CCCCCCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587593861 FODAVWFKVISGGJ-LITSAYRRSA-N 476.569 6.843 30 1 JKEF N#Cc1c(-c2ccc(Br)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626400 UFCBGSDMLVEROT-UHFFFAOYSA-N 451.139 6.646 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 587908571 BNPWFZVNZVWSJU-AREMUKBSSA-N 467.949 5.093 30 1 JKEF CC/C(=N\Nc1nc(-c2ccc(Br)cc2)c(C)s1)c1cccc(Br)c1 653733760 KSHWVRCRSZMJSE-HAVVHWLPSA-N 479.241 6.870 30 1 JKEF COc1cc2c(cc1OC)[C@](C[C@@H](C#N)c1ccc(Cl)cc1)(c1ccccc1)N(C)[C@@H](C)C2 962625381 MDADYIFGCZHXAR-FGJOCGMUSA-N 461.005 6.175 30 1 JKEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2c(F)cc(C(F)(F)F)cc2C(F)(F)F)N1 962695438 HXZXNIFTQIJYBJ-DZGCQCFKSA-N 493.272 5.710 30 1 JKEF NC(=Nc1ccc(CNCCc2cccc(N=C(N)c3cccs3)c2)cc1)c1cccs1 1772574494 QOYIQCDILLWFQP-UHFFFAOYSA-N 459.644 5.216 30 1 JKEF COc1ccc(-c2cc(-c3c(C)oc4cc5occc5c(OC)c4c3=O)nc(N)c2C#N)cc1OC 1772583768 JATKIRZRXGKMBU-UHFFFAOYSA-N 483.480 5.056 30 1 JKEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(CCCCC)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857762010 UDZHXMCXXIOLAG-FQJJFRNBSA-N 480.601 5.495 30 1 JKEF COc1ccc(C(=O)/C=C\Nc2ccc(-c3nc4cc(OC)c(OC)c(OC)c4s3)cc2)cc1O 1857764512 RFUANUAPEQRQJS-QXMHVHEDSA-N 492.553 5.512 30 1 JKEF C=C1[C@H]2C[C@H](OC(=O)CC)C(C)=CC[C@H](OC(C)=O)[C@H](C)[C@@H]3CC[C@@](C)([C@@H](OC(=O)CC)C2)[C@@H]13 2356531673 IBPUPWQGPPRSFT-HLEZYFAUSA-N 474.638 5.547 30 1 JKEF CCCCCCCCCCCCCCCCC=C(Cl)CCC=CCCCC[C@@H]1OC[C@@H](N)[C@@H]1O 2356597582 MOBARKDTJFXOAP-NGDRWEMDSA-N 498.236 8.964 30 1 JKEF CC(C)=CCc1cc(C=CC(=O)c2ccc(O)c(CC=C(C)C)c2O)cc2c1OC(C)(C)C=C2 2356600107 AIFRLZKCLIPEMC-UHFFFAOYSA-N 458.598 7.196 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@]3(C)CC[C@H](O)[C@](C)(C(=O)OC)[C@@H]3CC[C@@]21C 2356644630 NKTSXLRHMMSVMK-KSLBOBDBSA-N 486.737 6.149 30 1 JKEF C=C1C[C@]2(CC[C@H]([C@@H]3CC[C@@H]4CC[C@H](O)C[C@]4(O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)C1CCCC1 2356709764 UGNZGPDBRWTZIR-RRGDPNBYSA-N 496.776 7.195 30 1 JKEF C=C[C@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1Br 13830466 CFUSFSNVDYKBQZ-GOSISDBHSA-N 496.423 5.146 30 3 JKEF CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2ccc(OC)cc2)c2ccccc2)n1 36331333 UCJCIJOVKXGQHD-SANMLTNESA-N 477.653 6.122 30 1 JKEF CCCCCCCCCCCCCCCCOC[C@@H]1OC[C@@H](COCCCC[n+]2ccsc2)O1 38157420 DIMHYAQLAIEZKY-VSGBNLITSA-N 498.794 7.072 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)[C@@H](C)[C@@H]1CC3)C(C)C 39067119 FOMZTSGTXHXAFX-RTPIAWABSA-N 452.723 8.436 30 1 JKEF Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)N2c2cccc(C)c2)cc1 49126022 HVRBZRXCEFUVSF-QNQJOHRQSA-N 494.572 7.070 30 1 JKEF COc1ccccc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 64564607 XOUAJAQFAWVTHN-KGENOOAVSA-N 491.790 5.809 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC 66058862 VFFRFMZAODQWSW-HTHQHRERSA-N 484.721 7.582 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCC 85661564 WTYSXXNRDGTOIT-AJQTZOPKSA-N 482.878 10.671 30 1 JKEF endogenous,in-man COc1cc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc(OC)c1OC 96915076 FHZHBCMWUPLKPQ-VULFUBBASA-N 464.612 6.680 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br 103994526 OZXONWFLDFYXCV-QWODIWHTSA-N 478.383 5.474 30 1 JKEF C[C@@H]1[C@@H](Nc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)C[C@H]2C[C@H]1C2(C)C 105178247 HIEURDRBBDSGHZ-LANGDILFSA-N 474.584 5.035 30 1 JKEF Cc1cc(C2CCC2)c(-c2nnc(C(F)(F)F)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150185025 MXVWRQIMKNTCTM-UHFFFAOYSA-N 493.533 5.958 30 1 JKEF COCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C3CCC3)cc2C)[nH]1 150319282 NSOHWUHKHOBMMC-UHFFFAOYSA-N 469.589 5.086 30 1 JKEF Cc1cc(C#Cc2ccccc2)ccc1-n1c(/C=C/c2ccc(F)cc2)nc2ccccc2c1=O 169321532 YHBJGLBXUNTZPK-CAPFRKAQSA-N 456.520 6.403 30 1 JKEF CC1(C)[C@@H](O)CC(=O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C=O)CC[C@]3(C(=O)O)CC[C@]21C 238735158 DSEIMSKTKHPAMY-DLRRJOOFSA-N 484.677 5.592 30 1 JKEF C=C(C)[C@H]1CC[C@]23C=C(COC(=O)/C=C/c4ccc(O)c(O)c4)[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C3 238743243 YZEJXJROUNCTFO-HSTQBSRGSA-N 480.601 5.854 30 1 JKEF Cc1cc(F)c2nc(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)[nH]c2c1 587110998 MHUFQOYCUIUSCC-UHFFFAOYSA-N 469.360 5.925 30 1 JKEF CCOc1ccc(C=Nc2ccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2)cc1 587341066 WJUIFKVZHSXUQI-VEEOACQBSA-N 495.550 6.955 30 1 JKEF C=CCOc1c(CC=C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587594385 HEPAFUGECOATFN-CUBQBAPOSA-N 458.510 5.787 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(F)c3)c([C@H](C)C#N)c2c1 587620214 SDALXSUFGKDZQZ-CQSZACIVSA-N 494.504 5.319 30 1 JKEF Nc1ccc(Nc2ccc(F)cc2F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893715 ACLPWEGWJVHIPR-UHFFFAOYSA-N 460.311 5.308 30 1 JKEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OCc1cccc(F)c1 587895183 DIRHMJIMJVHZMI-UHFFFAOYSA-N 470.327 5.234 30 1 JKEF N#Cc1c(Cl)c(Br)cc(Br)c1-n1c(O)ccc1OCc1ccccc1 587934864 JOASBXSDYHMYPP-UHFFFAOYSA-N 482.559 5.812 30 1 JKEF Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCCc1ccccc1 621485621 BRHYXNPCYAJKRO-UHFFFAOYSA-N 494.664 6.569 30 1 JKEF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4cccc(C#N)c4C)cc32)c1C 653681687 BYXOZVJAXOCTOO-XYGWBWBKSA-N 495.627 5.043 30 1 JKEF N#Cc1cc([C@]2(c3ccccc3O)NCCc3cccc(-c4ccccc4)c32)cn2c1nc1ccccc12 962672912 YZPBMVLUZJXPPA-MGBGTMOVSA-N 492.582 6.169 30 1 JKEF CCCCCCCCC[C@H](C)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963142565 QCDYVQVBNJYWTJ-WXVAWEFUSA-N 480.693 7.193 30 1 JKEF N#Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2)cc(C(F)(F)F)c1 1772587373 NMHPFEBNFJYDBV-UHFFFAOYSA-N 481.434 5.757 30 1 JKEF CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccc(C(C)(C)C)cc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c1cc(OC)cc(C2=Cc3ccc(OC)cc3[C@@H](CC(C)=O)N2c2ccc(C#CCCO)cc2)c1 95567416 ODOFIMVEHAFUHI-WJOKGBTCSA-N 497.591 5.485 30 3 JKEF Fc1ccccc1[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1 22926820 CSQCMKYFLRHQKN-IBGZPJMESA-N 450.398 5.026 30 1 JKEF COc1ccc(S(=O)(=O)c2ccc([C@H](C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1 26268008 QDDPQJCCXUPHKY-SANMLTNESA-N 452.620 5.180 30 1 JKEF CC(C)(C)c1ccc(Cl)cc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26577378 TXJCFDYEFCQRCZ-BBVWVSMHSA-N 483.096 6.491 30 1 JKEF C=C[C@H]1C[N+]2(CC(=O)c3cccc4ccccc34)CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 28823577 FQWZRNPBLVNHLU-VMKUQDKZSA-N 493.627 5.724 30 1 JKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OC[C@H]1CCOC1 28902962 FGRUXAONANJQNR-AWEZNQCLSA-N 459.760 6.663 30 1 JKEF 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5.931 30 1 JKEF CCCCCCCCCCS(=O)(=O)Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12 84733548 LVJCKPZDRABPJP-UHFFFAOYSA-N 462.641 5.697 30 1 JKEF C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 86050873 FZQBDKYUEXGPTH-ZULJEEASSA-N 472.754 6.668 30 1 JKEF CN1C(=O)[C@@]2(C3=C(CC(C)(C)CC3=O)N(c3cc(Cl)cc(Cl)c3)C(=N)[C@@H]2C#N)c2ccccc21 169693064 UJJDJVYSFUHJKP-QYBDOPJKSA-N 493.394 5.488 30 1 JKEF C=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC[C@@H](C)/C(C)=C\C[C@@H](C)C(=C)C 238777458 RTJNCOBGELQZOV-OGWOPFKLSA-N 466.838 11.301 30 1 JKEF C=C(C)[C@H](CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255202109 CICLDUBYMAFDQJ-ZGRQSWKCSA-N 454.783 8.661 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@]3(O)C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 257413300 FCVHQYZUEPQNJU-UHLQUJFHSA-N 486.693 5.528 30 1 JKEF endogenous,in-man CC(=O)O[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1 261516161 BBBNKLKUMVVLJN-LPNZWVMPSA-N 466.618 5.494 30 1 JKEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1CCc1ccoc1 299865745 UKCRHEXLKBTEPU-MUAUJTQOSA-N 467.562 5.727 30 1 JKEF CC(=Nc1ccc(F)cc1)Nc1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2 473090479 VWFBTZBIIDESPH-DHIUTWEWSA-N 482.353 5.138 30 1 JKEF CC[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328684 JYPHXZJLOGNQLO-GGAORHGYSA-N 498.394 7.233 30 1 JKEF Cc1cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1CCc1ccccc1 587339030 DCRFEUAWZSIIKO-VEEOACQBSA-N 494.566 6.360 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528181 YWBXWLBBQMUDBD-PMERELPUSA-N 496.820 10.721 30 1 JKEF CCCCCCCCCCC1=CC(=O)C(C)=C(C)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587824522 XGCPCFCNCPWWKA-XRHLQHRESA-N 490.501 7.694 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(OCc2ccccc2)c1 587883043 TVSFTHZWXDFPPY-UHFFFAOYSA-N 458.772 5.936 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CC(=O)c2ccccc2)cc1 587884180 HLQUWDUIBOZBCD-UHFFFAOYSA-N 464.348 5.160 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1 587886820 ZQSSIZXWRFETPZ-UHFFFAOYSA-N 479.190 6.803 30 1 JKEF CC(C)(C)OC(=O)n1cc(C=O)c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888329 LACFXIDAOSBJAD-UHFFFAOYSA-N 485.367 5.254 30 1 JKEF CCOc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C(F)(F)F 962696028 JWSPOGVJYQAPMO-LPHOPBHVSA-N 465.365 5.124 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(N)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356470082 MUWODHNJOGREGP-GLTVZKKGSA-N 455.727 6.490 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356538673 MYNVTABAVQTEMV-NTCNNDGISA-N 456.711 6.178 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@H]3CC[C@@]12C 2356541919 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458.363 6.315 30 1 JKEF CC[C@H](C)c1ccc2[nH]c(-c3cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3C)c(C#N)c2c1 587642839 PCZRMEXFZGBCQI-SFHVURJKSA-N 477.612 6.425 30 1 JKEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(Cl)cc1 587702778 WMNZLXWRFOQIFP-SHACYNPGSA-N 486.816 6.341 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccc2C(F)(F)F)(C(F)(F)F)N1 587711024 IQPPEBHGUDJZCY-XTZNXHDOSA-N 498.236 6.172 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(ccc3cc(Br)ccc32)c1 587884891 UJOKTGTVHTVSRN-UHFFFAOYSA-N 497.219 6.773 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(-c2ccc(F)cc2)c1C(F)(F)F 587891435 DUAIQOGFARJNKK-UHFFFAOYSA-N 470.253 5.047 30 1 JKEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F 587893322 ZCGKGEXQBBGXFZ-CQSZACIVSA-N 486.161 5.680 30 1 JKEF CCCCCCCCC[C@@]1(c2ccc(C3OCCO3)s2)c2cc(OC)ccc2CCN1C(C)C 962092811 QRGTUBZSVKYBSD-LJAQVGFWSA-N 485.734 7.453 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12/C(=C\N1CCc3ccccc31)C(=O)c1ccccc12 963208390 SYUIJCFSEBKGAG-MBEAKASUSA-N 493.610 6.196 30 1 JKEF CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N(C)c3ccc4ccccc4c3)c(C#N)c2)cc1 1772580500 LWEXVONWXTWNAO-UHFFFAOYSA-N 470.554 5.239 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O 1772636701 VNWBBLYMTXFSEH-UHFFFAOYSA-N 481.721 8.150 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]23C)[C@@H]1CCC(=O)OC 2356347574 UPSFXEHDOPIMAJ-JRJGBQSSSA-N 470.694 7.502 30 1 JKEF CC1(C)O[C@@]23CC[C@H]1[C@](N)(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 2356351969 JJCSIGZGJVNARO-YKYIWQBBSA-N 477.689 5.125 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4cc[nH]c4)C3)CC[C@H](C3CCCCC3)[C@]2(C)[C@H]2[C@@H]1C2(C)C 2356355097 RLLGFFDTGLKWKM-QSERTWCQSA-N 475.761 8.107 30 1 JKEF CC1(C)O[C@@]23CC[C@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC[C@@H]1Cc1ccccc1 2356558156 NFSAVFNPHZAYAD-UONJFPQJSA-N 469.669 5.671 30 1 JKEF COc1c(O)cc2c(c1C(=O)O)C(=O)C=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)C(=O)C[C@]3(C)CC[C@]12C 2356596949 YFACGTSGIRUGSE-YKHGXOANSA-N 480.601 5.701 30 1 JKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C(C(=O)C[C@@H]5C(C)(C)[C@H](O)CC[C@@]45C)[C@@]3(C)C[C@@H](O)[C@]12C 2356611479 YEUIANWBIIZWTM-BSKZFUKYSA-N 470.694 5.498 30 1 JKEF C[C@@H](CO)C1=C[C@H](C#CCOCc2ccccc2)N(C(=O)Oc2ccccc2)c2ccccc21 1659687 NCJYCHFVSNVILT-UPVQGACJSA-N 453.538 5.306 30 1 JKEF C=C(C)[C@H](C)c1c(O)cc(O)c2cc(-c3c4c(cc5c3CCC(C)(C)O5)OC(C)(C)CC4)oc12 13373278 JNOVXXNAJZMIDE-INIZCTEOSA-N 462.586 7.398 30 1 JKEF biogenic Cn1cnc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1 14977459 GTXFFNURYUQKEA-UHFFFAOYSA-N 485.748 5.751 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27092272 HAXUIQUBHUXTBM-WVZIWNLSSA-N 492.834 5.670 30 1 JKEF CN(C)CCC/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27099854 CHFBYNGCFHICKH-WLZXMFKKSA-N 491.941 5.382 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@@H](C)[C@H](/C=C/CCC(C)(C)O)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 29487897 APXQDWJEDSSICM-ATIQUCDJSA-N 470.738 6.897 30 1 JKEF 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BDGSXILOFCCMIA-RUZDIDTESA-N 486.616 5.146 30 1 JKEF CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)s2)c1 221393559 JUKQEMGCHDDVPT-AVRDEDQJSA-N 457.024 5.848 30 1 JKEF N[C@H](CNc1nc(-c2ccncc2)nc2c(C#Cc3ccccc3F)csc12)Cc1ccccc1 223694802 ZQPVEZPXRZCGPE-QHCPKHFHSA-N 479.584 5.274 30 1 JKEF CC1(C)C/C(=C2/C(=O)c3ccccc3C3=C2CCC(C)(C)O3)C2=C(O1)c1ccccc1C(=O)C2 238736601 UMJLZSLOSXKJTC-BZZOAKBMSA-N 452.550 6.676 30 1 JKEF Cc1ccc(-c2ccc(O)cc2)c(C(=C2C=CC(=O)C=C2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1 238763289 VWGYOYJCCOMBOQ-UHFFFAOYSA-N 496.562 6.676 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 253638763 PIOVAGORKCSPRM-VVZJJYJRSA-N 468.678 6.477 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H]([C@H](C)C=O)CC[C@]4(C)CC[C@]23C)C1(C)C 255270939 UBKAWVIUQSENAF-MJFGSOPHSA-N 484.765 7.855 30 1 JKEF C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]32CC(=O)c3ccc4c(c3O2)CCCC4)[C@@]2(C)C=CC(=O)C=C12 587529150 JRWWKJKRWJOJJS-FEPVYCGSSA-N 468.637 6.743 30 1 JKEF CC1(C)CCC2=C(O1)c1ccccc1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C2=O 587617940 RNENKKXBUZVCLZ-SKCUWOTOSA-N 454.478 5.132 30 1 JKEF CC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12 587634009 STJKBUSAPCMYLA-UHFFFAOYSA-N 495.210 6.705 30 1 JKEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)cc1OCc1ccccc1 587878200 QWJKKVDMRIGFSI-UHFFFAOYSA-N 482.363 5.104 30 1 JKEF COc1ccc([C@]2(c3cccc(Cl)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1OC 963195582 PBNHSJMMZQXMFE-GRKNLSHJSA-N 495.022 6.772 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CC(=O)C(F)F)c1cccc2ccccc12 963197618 SWPORSGPLOXCCG-OFSOJUDTSA-N 466.531 6.431 30 1 JKEF CC(=O)/C(=C1\Nc2ccccc2O1)[C@]1(C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963915435 NBCXPMUUMSWNIH-REDNDOCQSA-N 492.572 5.152 30 1 JKEF CCC(=O)Nc1ccc2c(-c3cc(=O)c4c(o3)C(CC)(CC)C(=O)C(CC)=C4O)csc2c1 1772598731 YTCYPJLZOCQBSA-UHFFFAOYSA-N 465.571 6.190 30 1 JKEF COc1ccc([C@]2(c3cc(OC)c(OC)c(OC)c3)CC(C(=O)c3ccccc3)=C(C)O2)cc1O 1772609521 QLWCCKUTAGNXSU-NDEPHWFRSA-N 476.525 5.247 30 1 JKEF Fc1cccc(COc2ccc(Nc3ncnc4sc(C#CCN5CCCC5)cc34)cc2Cl)c1 1857771744 DMMOFRTYUYBFRM-UHFFFAOYSA-N 493.007 6.254 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](OC=O)C(C)(C)[C@@H]1CC3=O)CO 2356326363 WDHSPNBFMNVXFL-NYWZIKHJSA-N 484.721 6.811 30 1 JKEF CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2[C@@H](C)[C@H]1CC(C)=C(C)C(=O)O1 2356374762 FGHNAYQOKIGUIZ-JKNCUOIGSA-N 480.645 5.742 30 1 JKEF C=CC(=C)CC[C@H]1[C@@]2(C)CCC[C@](C)(COC(=O)C=Cc3ccc(O)c(OC)c3)[C@H]2CC[C@@]1(C)O 2356431598 WTJDZDHSLHRPOC-TYYBNMDXSA-N 482.661 6.453 30 1 JKEF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]12C 2356720466 AVYWKEFVEJDTNB-PDJGWCFMSA-N 498.792 9.321 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]4C(=C(CC(=O)O)C(=O)C[C@@H]4C)C[C@]23C)[C@@]1(C)CCC(=O)O 2356812578 BKDDCVZHHNTXDX-QVLLJWDSSA-N 468.634 6.203 30 1 JKEF C=C(C=C(C)CC(C)=CCc1nc(OC)c(OC)c(O)c1C)[C@@H]1[C@H](C)[C@H](O)[C@](C)(O)[C@H]1C(C)=CC 2356863512 VGOVLJPTSLVOIH-SUXACFRESA-N 485.665 5.454 30 1 JKEF O=C1/C(=C/c2ccccc2)CN(C(=O)OCC(Cl)(Cl)Cl)C/C1=C\c1ccccc1 5889687 YWMVFXODXHGDTH-GDAWTGGTSA-N 450.749 5.545 30 1 JKEF COc1cc(CCCN(CCCc2ccccc2)/C(S)=N/CCc2ccccc2)ccc1O 13487693 LGHHTLZURRWQJX-UHFFFAOYSA-N 462.659 5.797 30 1 JKEF CCCCCCCCCCCC[C@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 14263367 IIGPXSONGFQDMF-QHCPKHFHSA-N 461.687 8.858 30 1 JKEF COc1cc(C)c(OC)c(C/C=C(\C)C[C@@H](O)/C=C(\C)CC/C=C(\C)[C@H](O)C[C@@H]2OC2(C)C)c1 14887973 SWSVYTJJPVISMA-RIQNSUNJSA-N 472.666 5.853 30 1 JKEF CN1CCC(CNC(=O)Cc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 28124931 JHQDXCQYPAJOOW-UHFFFAOYSA-N 492.450 5.854 30 1 JKEF C=CCOc1nc(-c2ccc(CP(=O)(OCC)OCC)cc2)nc2ccc(Br)cc12 29220500 FLESCTHTHPOISZ-UHFFFAOYSA-N 491.322 6.390 30 1 JKEF Cc1cc(SC2=C(O)O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N 29306153 VNWVSPQAFZAGQN-HHHXNRCGSA-N 469.647 6.417 30 1 JKEF CCCCCCCCCC(=O)N[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 36330972 SISBOEFAYNVPMR-NDEPHWFRSA-N 493.736 8.053 30 1 JKEF CS(=O)(=O)c1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21 38217104 GBBHIPAOVANFCI-UHFFFAOYSA-N 456.914 5.337 30 1 JKEF CCCCCCCCCCOc1ccc([C@@H](OCC)c2cccc(C(=O)O)c2)cc1CCC(=O)O 43307588 RNIDHGBUHDBMSC-NDEPHWFRSA-N 484.633 7.047 30 1 JKEF CC(C)c1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(NCc3ccccc3)c2C#N)cc1 49792704 TWBLYHHHGKDKAW-UHFFFAOYSA-N 457.621 7.902 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@@H](C)C(=O)OC 66157408 RYROPCNVGGONIU-PGFPDIQJSA-N 486.693 5.248 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C 82231097 ZVXHPFQSOTXLSC-GYQJWXQKSA-N 481.589 5.413 30 1 JKEF C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC 84759471 QWGBPZPZQJJAMU-UHFFFAOYSA-N 499.958 6.001 30 1 JKEF CCCCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)c(Cc3ccc4ccccc4c3)c2CC1 85630754 UIXCHDCPXKXJDI-UHFFFAOYSA-N 484.636 7.363 30 1 JKEF biogenic,in-vitro Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 101885553 DHRLFEJASBKCIX-XJBRANNNSA-N 476.045 7.294 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCC 103540552 ZSXTVSWBWNJNFN-CPICFWRWSA-N 475.585 5.867 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)[C@@H](C(=O)O)[C@]43C)[C@H]12 119314097 WLCHQSHZHFLMJH-MIYZRJIWSA-N 486.693 6.010 30 1 JKEF in-man CCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCCCC 169622668 PGINOERFXKBMOL-DHUJRADRSA-N 492.961 13.755 30 1 JKEF C=C1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@H](C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O 238785807 DHJALLSTCHVZHU-DQHWXXKWSA-N 496.732 7.580 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3)[C@H](C)C(=O)OC 255221928 JVQOVXPSHOWVQH-UHVJJCACSA-N 468.678 6.485 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2cc1Br 587034175 QAXZNTNGYWAWFK-INIZCTEOSA-N 475.496 7.918 30 1 JKEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)c1cc2c3c(cccc3n1)CC2 587216073 RYRCHHTWDDRSKP-QYPWACJRSA-N 457.614 5.024 30 1 JKEF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc([C@H](C#N)c4ccc(F)cc4)cc1)[C@@H](C2)C3=O 587428344 MNGKBRLXWMRPSN-NCZODNFJSA-N 475.519 6.181 30 1 JKEF C=CCOc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)c1 587589750 AAKSYINLFJYCLM-GGXMVOPNSA-N 466.489 5.568 30 1 JKEF Fc1cccc(-c2c(-c3ccc(Cl)c(Cl)c3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1 587625475 INJUSMVUGUXDLQ-UHFFFAOYSA-N 492.221 8.985 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1C(F)(F)C(F)(F)F 587893084 SVGHYPXFEYBFBQ-UHFFFAOYSA-N 454.197 5.497 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(F)c1I 587917808 RHOWRDGJARAGQA-UHFFFAOYSA-N 465.487 5.255 30 1 JKEF Cc1ccnc([C@@]2(c3cccc(C#N)c3)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1 961782631 YQQLFHBPNJPWRD-SSEXGKCCSA-N 480.612 5.705 30 1 JKEF O=C1/C(=C\c2ccc(Cl)cc2)[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21 962961814 HLAGPBIDGBBQNS-LTWIHDLCSA-N 486.301 5.394 30 1 JKEF Cc1cccc(C(=O)C[C@]2(c3ccccc3O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963183150 APMAKISVIXLKHW-QLWXXVCSSA-N 472.588 6.340 30 1 JKEF CCc1ccc([C@]2(CCCCCCC(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963206369 OSQMGSJWZRSKTK-XDFJSJKPSA-N 480.652 7.041 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCCN1CCOCC1)c1ccc(F)cc1 963208363 STQIVRFNCWFJPY-IHLOFXLRSA-N 469.604 5.305 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC(=O)Nc1cccnc1)c1ccccc1 963208870 UMMHPNVTICZOPK-DGPALRBDSA-N 458.565 5.477 30 1 JKEF CC(C)=NO[C@H](C)C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1 1772616317 OBCFGHQPCUAYEE-LBKOFNPBSA-N 466.541 5.704 30 1 JKEF C=C(C)[C@@H](O)[C@@H]1C[C@@H](C)[C@@]2(CC[C@@]3(C)C2=C[C@H](O)[C@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)O1 1857562617 GWWNTMXDPAQSNY-DKZFEZHHSA-N 470.694 5.616 30 1 JKEF Cc1ccc2c([C@H]3C4=C(CCCC4=O)O[C@H]3c3cc(=O)oc4ccc(C)cc34)cc(=O)oc2c1 1857604190 QRFHQDVAGMRLKH-XCZPVHLTSA-N 454.478 5.378 30 1 JKEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C[C@@H](Sc1ncccn1)C1=CCOC1=O 1857764508 QCLDTFNMKAAGCZ-REUUDLSRSA-N 484.662 5.351 30 1 JKEF Clc1ccccc1-c1nnc(COc2ccccc2/C=N\Nc2nc3ccccc3s2)o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c1c(OC)cc2ccc(=O)oc2c1OC 2356630594 XPFFZAPVDOIFPT-PZYXKGHLSA-N 454.563 5.557 30 1 JKEF C#CCCCC(=CCl)CC[C@@H](C)C=CCCC(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)OC 2356828700 IJZRVDQHULAERX-BKMJKUGQSA-N 488.068 5.917 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 13834896 OEAKREROURREBP-WTRJLLKISA-N 466.662 6.397 30 1 JKEF Cc1csc(CC[C@]2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O2)n1 26389620 BZMYMGFCPFNLMJ-AREMUKBSSA-N 489.703 6.386 30 1 JKEF C[C@@H](C/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21)N(C)C 27088116 IYEMKLWMRYOYIC-OAGBKGQKSA-N 475.942 5.670 30 1 JKEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]32C)[C@@H]1Cc1c(O)cc(C)oc1=O 39559885 QZWJQNIIRYNONX-RDRNNIGESA-N 456.623 5.953 30 1 JKEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)c(NCCc2ccccc2)n2c(Cl)cccc12 40763140 DLFBUXNJVJBPFC-UHFFFAOYSA-N 455.867 6.685 30 1 JKEF CCCc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)c2)cc1 45203071 MOIFZSSQANKHQN-UHFFFAOYSA-N 466.629 5.471 30 1 JKEF CCCCN(CCCC)[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C 71341902 ULPYFBYRBCEYOG-QGUTYXHZSA-N 473.657 7.264 30 1 JKEF CCCCc1[cH-]cc(CCc2ccc(O)c(OCC[C+]3C=C([C@H](C)CCCCO)C=N3)c2)[o+]1 85624458 BHXFXTUSSRHUCN-OAQYLSRUSA-O 452.615 6.223 30 1 JKEF biogenic,in-vitro N#CCC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1cc2ccccc2nc1Oc1ccccc1 101986990 JKJHNPINGXLMCY-XMMPIXPASA-N 473.488 5.742 30 1 JKEF C=C(C)C[C@@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)[C@@H]3CC[C@H]12 118919741 YKVISVFHMPCEOU-LTTQZZCMSA-N 470.826 9.297 30 1 JKEF CC1=C[C@@H]2[C@@H](C(C)C)C[C@@H]1[C@@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(C)cc3)C(=O)[C@@H]12 169303166 ZZZMQBJJRCSQIL-VZAMRMLWSA-N 451.636 5.196 30 1 JKEF C=C(C)[C@@H]1[C@H](O)C[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 200556356 BHXUQUVZAXCOSL-KHPROEMRSA-N 486.693 6.631 30 1 JKEF C/C=C(\C)Cc1cccc2c(C3=C(OC)C(=O)C(c4c[nH]c5ccccc45)=C(OC)C3=O)c[nH]c12 238780590 QNUCEMJYYCQXNO-FZSIALSZSA-N 466.537 5.725 30 1 JKEF C#C[C@@H](O)/C=C\CCCCCCCCC/C=C/CCCCCCCCCCC[C@H](O)C#CC#CCO 238786736 XZPARIIPCPBWHJ-ONMHJHCBSA-N 496.776 7.255 30 1 JKEF CC(C)c1ccc(/C=C/C(=O)c2ccc(N[C@@H]3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1 473136028 MZRQTEJEOVDTGI-ITAKWIRTSA-N 491.587 6.472 30 1 JKEF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)cs2)cc1 587013261 QOMZCJQUDODMBO-UHFFFAOYSA-N 466.954 5.544 30 1 JKEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587087388 PKAVERVFOBAIMR-UHFFFAOYSA-N 498.170 5.683 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)CCC3)([C@@H](C)n1c(C#N)nc3ccccc31)O2 587392056 VVIXPVQEOHKJEU-LDLUVENISA-N 462.553 5.409 30 1 JKEF CCCCCCCCCCCC[C@@H]1CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587818126 BZXBFBFPVGCRRB-DZRGJMJISA-N 452.496 8.039 30 1 JKEF O=C(O)/C=C\c1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587883214 BDOMBRFUCHPYKO-BENRWUELSA-N 454.309 5.062 30 1 JKEF C=C[C@]12CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OCC)[C@@H]1CC[C@](C)(CNC(=S)Nc1ccccc1)C2 653738118 NDZBNSYRILTUDC-DKGBQNOMSA-N 496.761 7.121 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cccc(-c2ccc(C#N)c(O)c2)c1 961786738 QDBIXZDQGSKJIF-NDEPHWFRSA-N 481.596 6.172 30 1 JKEF COc1ccc2c(c1OC)[C@@](CB1OC(C)(C)C(C)(C)O1)(c1ccc(F)c(Cl)c1)N(C)[C@H](C)C2 962575253 WAKNROVRSPICOB-AKJBCIBTSA-N 489.824 5.709 30 1 JKEF CCCCCOc1ccc([C@]2(c3ncco3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963197867 UHCKXAYRTHILSG-IGYGKHONSA-N 477.608 6.658 30 1 JKEF CN(C)c1ccc([C@@]2(Cc3ccccc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963202059 HMIBDZYGYGWPRR-ZWXJPIIXSA-N 457.621 6.362 30 1 JKEF O=C(/C=C/c1cc(Cl)cc(Cl)c1)c1ccc(NCc2cn(Cc3ccccc3)nn2)cc1 1857535549 JZJOHQCRMASYKH-IZZDOVSWSA-N 463.368 6.141 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](OC(C)=O)C[C@H]5O)[C@@H]12 1857551593 AZUBGNNPHSURAW-SHIDNETRSA-N 484.765 7.566 30 1 JKEF Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1C#Cc1cc(-c2cnn(C)c2)c[nH]c1=N 1857567134 FQXQXOYNTXHBKK-UHFFFAOYSA-N 476.367 5.162 30 1 JKEF COc1ccc(C(=O)/C=C/c2c(OCc3cn(-c4ccc(F)cc4)nn3)ccc3ccccc23)cc1 1857749259 CCAHQZMFFUGDLW-FOCLMDBBSA-N 479.511 6.043 30 1 JKEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)[C@H](C)CC)=C2O)C1 2356336596 LVXMXPFAKOESBU-BCSOFFBWSA-N 498.704 7.251 30 1 JKEF C=C1CC[C@@H]2C(C)(C)[C@H](OC(=O)C(C)=CC)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 2356349100 RXCOPEUPNGTASP-UQCYUJMQSA-N 464.602 6.459 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@@H]2C[C@H](O)C=CO2)C1 2356357942 MMDICGMSGOWUDD-WDKWVYQHSA-N 467.694 5.398 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CCC2=C3CC[C@@H]4C(=C)[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 2356407424 YFFCQYDFDFHPDU-KQQHPOJASA-N 452.723 8.436 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@]12C)[C@](C)(CCC(=O)O)[C@@H](C(=C)C)C=C3)C(C)C 2356462157 HYCQUZBUDTVVSJ-ABLUQINDSA-N 498.704 6.797 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 2356471805 ZNENPUJXYJMWKZ-XQKJVFBHSA-N 468.678 6.931 30 1 JKEF C=C[C@@](C)(CCC=C(C)CCC[C@@H](C)C(=O)CC=C(C)C)Oc1ccc(O)cc1CC(=O)OC 2356490151 YMFSSKIJSZRDHG-BTYSJIOQSA-N 470.650 6.890 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356554464 XNZIMRUZBOZIBC-IAOCBPLDSA-N 470.738 7.178 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCCC#CCCCCCCCCCC[C@H](O)C#CC#CCO 2356566103 AXDIEMWOTOXSHP-LQJZCPKCSA-N 494.760 6.702 30 1 JKEF C[C@H](C=CC(=O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356631622 IRWJLKDHZDRKNH-WITDPFMCSA-N 454.695 6.693 30 1 JKEF CCCCCCCCCCCCCC[C@H](OC(C)=O)[C@]1(OC(C)=O)C(=O)C=C[C@@H]1OC(C)=O 2356669234 SLRHSNRHCRDZAO-KKUQBAQOSA-N 466.615 5.382 30 1 JKEF CC[C@H](C=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)CCC(C)C)c1)CCO 2356778312 RGXTXNKVNOYKMU-NOZRDPDXSA-N 488.709 6.736 30 1 JKEF COc1ccc([C@@](C#N)(CCCNC2CCN(C/C=C/c3ccccc3)CC2)C(C)C)cc1OC 28463927 NOBFVYBDBLIHPP-XENSOHIFSA-N 475.677 5.669 30 1 JKEF COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC(C)=C3C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]32C)C[C@@H]1O 38803070 AKILTDMBUDIAST-KILMDDQQSA-N 478.629 5.677 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)Oc2ccccc2)cc1 43920174 VHTMYAPZWOFJCS-BYYHNAKLSA-N 478.717 9.556 30 1 JKEF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F 101167364 XRRFWTVWZPSRQE-SWHJIRTISA-N 456.508 5.659 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2cccc(C#N)c2)[C@@]13C(=O)O 101320535 PXIBGEWGFHVBFI-MONFNSAOSA-N 475.585 5.030 30 1 JKEF CCOC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1 118356437 ZTPQCUYMXWDBLV-UHFFFAOYSA-N 488.628 5.543 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCC[C@H](C)CCC 136833620 NIPDQYCBQMWKIJ-ZWXJPIIXSA-N 450.880 12.441 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccc(Cl)cc2c2cc(OC)ccc12 169339541 XKKOXMDLQLVVTN-HKBQPEDESA-N 498.151 8.931 30 1 JKEF C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(=O)O 238776780 VEQOUQWWEZDGIO-XTLUHILBSA-N 456.711 7.566 30 1 JKEF COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1/N=C/c1cccc(OC)c1O 473106910 ZFFUJHLMKWQBBF-OHCMSVGISA-N 466.331 5.819 30 1 JKEF COc1cc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c2cc1F 587111193 KRILFBBXPSOBQF-UHFFFAOYSA-N 454.345 7.082 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](C)CSc3ccc(F)cc3)[nH]c2cc1Br 587170880 VFBUNUIKWNATOF-KRWDZBQOSA-N 493.486 8.100 30 1 JKEF CCCCCCCCCCCCCCCCc1c(CC(=O)c2ccccc2)nc2cccc3c2c1CC3 587213338 IJPGFTOVMCFNSC-UHFFFAOYSA-N 497.767 9.783 30 1 JKEF CCCCCCCCOc1cc2nc(Cn3c([N+](=O)[O-])cnc3C)[nH]c2cc1Br 587274685 RWYPYKUUMUHROC-UHFFFAOYSA-N 464.364 5.526 30 1 JKEF N/N=C(\c1ccccc1)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333908 JAJDSQLTWLSDCJ-CSGUXIPLSA-N 452.485 5.149 30 1 JKEF CCOC(=O)[C@]1([C@H](C#N)c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336090 YCJADFTUYIYXIX-VIICAESSSA-N 479.891 5.153 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2c[nH]c3ccc(Br)cc23)N1 587688135 WJCHJSSSHSPCLE-YBTHPKLGSA-N 477.175 5.523 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1 587884889 RRQGFJXKJZFSPK-AUWJEWJLSA-N 482.794 6.253 30 1 JKEF C#CCOc1c(Cl)cc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1Cl 962643093 OZXFCAOACCNZDG-NVQXNPDNSA-N 463.408 5.842 30 1 JKEF C=C(C)COCCNc1ccc([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962950932 FJARVAJRSCFBBJ-RUZDIDTESA-N 474.567 5.625 30 1 JKEF Cc1cc([C@@]2(c3ccc(Cl)cc3Cl)c3ccccc3CCN2[C@H](C#N)c2ccccc2)ccn1 963198445 VKLXOCFGFBUJIQ-WDYNHAJCSA-N 484.430 7.112 30 1 JKEF FC(F)(F)C(F)(F)[C@]1(C(F)(F)F)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963818198 SMJMOFCVOJMLKE-GOSISDBHSA-N 464.356 5.848 30 1 JKEF COc1cc(Br)c(/C=C2\C[C@H](C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC 1772609383 IZHPQHLLMBTVPM-KLQJKKFBSA-N 471.395 5.648 30 1 JKEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1 1857654729 QZHHFBPCLZIHLM-ISLYRVAYSA-N 492.542 5.675 30 1 JKEF O=C(Nc1ccc(O)cc1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 1857768755 ZDVMOPHQOMQGJZ-LICLKQGHSA-N 473.484 5.316 30 1 JKEF COc1ccc(C(=O)/C=C/c2cc(-c3ccc(OC)c(OC)c3)n3nc(-c4ccccc4)cc3n2)cc1 1857769675 CCIHQEYUCDJNHR-NTCAYCPXSA-N 491.547 5.985 30 1 JKEF CCCCCCCCC[C@H](C)CCCCCCC=CCCCCCC[C@@H]1OC[C@H](N)[C@H]1O 2356342164 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6.114 30 1 JKEF C#C[C@H](O)C=CCCCCCCCC#CC=CCCCCCCCCCCCCC=CC#CC(=O)O 2356337512 ZMWNVWAZCHBCGO-YTTGMZPUSA-N 492.744 8.152 30 1 JKEF CC1(C)[C@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](c4ccccc4)[C@@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@H]21 2356398798 CPQSEDJLJOKDJD-TVLMZSRVSA-N 490.596 5.626 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]23C(=C)CC[C@]3(C)[C@H](C)CC(=O)C=C(C)C(=O)O)[C@]1(C)CCC(=O)OC 2356412207 KSQYNNHMMGGPFN-RKWQZXIGSA-N 496.688 6.847 30 1 JKEF CCCCCCCCCCCCCC[C@H](O)CC[C@H](O)C[C@H](O)CCCCCCCCC 2356432643 HVAOVMWZLUWPAC-NHKHRBQYSA-N 456.796 8.471 30 1 JKEF C=C1[C@H](O[C@@H]2O[C@@H]3C=C(C)CCC=C(C)CC[C@@H]3C2=C)O[C@@H]2C=C(C)CCC=C(C)CC[C@H]12 2356553123 OQSJKSVZJJTGQR-PUNYWJAESA-N 450.663 7.731 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O 2356584288 ZTKZZRIVAYGFSF-IBVLTRQVSA-N 468.678 6.931 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)CO 2356590202 GUKOXUOJFUSHJH-GSYWZJIOSA-N 470.694 5.810 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 2356742382 OYIAJMJBKJAEIE-UNJXCADVSA-N 468.678 6.931 30 1 JKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CC[C@@H](CC2=CCN=C2)C1 2356868159 WYUWKZRVZDARSM-ZTPIVRPASA-N 493.729 5.822 30 1 JKEF CCn1c2ccccc2c2cc(N=C3S[C@@H](CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21 263592182 OUEYMVMJDVMZAW-DEOSSOPVSA-N 486.597 5.413 30 3 JKEF aggregator CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C(N)=O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 13760842 DOXZXXRQINNMHC-QONYKRFQSA-N 461.646 5.116 30 1 JKEF CCCCCCCCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O 14252797 BEMBIACANGICCA-UHFFFAOYSA-N 468.546 6.181 30 1 JKEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 19727471 WHUZVCMYSQZNPC-QZSLBMNHSA-N 479.495 5.500 30 1 JKEF C=CC(C)(C)c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)C=CC(C)(C)O3)c(O)cc1O 40859945 WDJNJKJPBQVUPY-UHFFFAOYSA-N 462.630 7.135 30 1 JKEF biogenic CCCCCCCCc1ccc(OC[C@@H](O)COc2ccc3c(c2)cc(C(=O)O)n3C)cc1 43617590 LNLNNJGFOLBZAI-JOCHJYFZSA-N 453.579 5.598 30 1 JKEF N#Cc1ccc(C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1 64516698 AQLZFJQXHHGOEE-WSDLNYQXSA-N 495.354 6.092 30 1 JKEF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F 64539909 QEMUNPYCULMNPI-CTMVVQSOSA-N 494.491 7.062 30 1 JKEF COc1ccc(/C=C/O[C@H](CC=C(C)C)C2=CC(=O)c3c(OC)ccc(OC)c3C2=O)cc1OC 66259832 ABVNEXLAUJRBPV-QZMUEMGWSA-N 478.541 5.439 30 1 JKEF CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN2CCCC2=O)c1 84732337 LGQQXFDAGXCCMS-UHFFFAOYSA-N 492.663 5.155 30 1 JKEF COc1cc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@@H]2c2ccccc2OC)ccc1-c1ccsc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endogenous,in-man CCCCCCCCOc1cc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2cc1Br 586906338 LFHHTEFZHLYWQY-QNGOZBTKSA-N 469.379 6.733 30 1 JKEF N#Cc1cc(Br)c2[nH]c(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)nc2c1 587069771 OWMZBKMTMSFMLH-XMHGGMMESA-N 462.778 7.024 30 1 JKEF CCCCN(Cc1nc2cccc(C#N)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193251 WFNMBAOLRZKJBI-UHFFFAOYSA-N 450.542 5.986 30 1 JKEF CCCCCCCCCCCCC[C@@H]1C(=O)C(OC)=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O 587404400 XPNUZZDYNLWCGX-ONOMSOESSA-N 483.649 6.281 30 1 JKEF CCCc1c(-c2ccc(Br)cc2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626384 TZZGCGUYNBISFA-UHFFFAOYSA-N 468.210 7.727 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1c([N+](=O)[O-])cccc12 587705361 NGHHVSUZNKZBMV-WPCRTTGESA-N 486.124 5.160 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)N1 587717120 WSCNFOWAXHLXLY-MGZSFGTLSA-N 484.291 5.135 30 1 JKEF CCCCCCCCCc1ccsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897883 YYCBKRBKLIBJBZ-UHFFFAOYSA-N 450.475 7.058 30 1 JKEF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cccc(C(F)(F)F)c2Br)N1 962700409 JIPQHDYWMDHQET-HIFRSBDPSA-N 486.181 5.314 30 1 JKEF N#CC1(c2ccc(F)cc2)CCC2(CC1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963190789 XZZXYILHAKGYGD-KPQWGBOZSA-N 466.862 5.328 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(CO)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1857656120 SWQYXPPPCKKALI-DTBGAVPGSA-N 488.709 5.033 30 1 JKEF 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30 1 JKEF COc1ccc(/C=C/C(=O)c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1 587882581 GWTZDFKHAGBDPV-NTEUORMPSA-N 478.375 5.609 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(Cl)c(Cl)s2)cc1 587897804 VQIXMBOZCVQGAO-UHFFFAOYSA-N 470.208 6.134 30 1 JKEF CC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962926641 YGODRYBOWJEETO-CUBQBAPOSA-N 489.930 5.107 30 1 JKEF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(F)cc1)c1ccc([C@H](C#N)c2ccccc2)cc1 963259963 VHNYEKVVLCJOGJ-VIZCGCQYSA-N 482.986 6.581 30 1 JKEF CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccoc1 1857745437 RBGLFHSKAZJIFH-UHFFFAOYSA-N 495.545 5.260 30 1 JKEF CC(=CCC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 2356427511 CTZUXTNMDDRMNB-DHYYIYGGSA-N 468.678 6.931 30 1 JKEF CC(C)=CCC[C@@]1(C)Oc2c(C(=O)C=Cc3ccccc3)c(O)cc3c2[C@H]2C[C@@](C)(CC[C@H]21)O3 2356484144 KBIUSJRYMLTVOW-XIRCTMDDSA-N 458.598 7.221 30 1 JKEF CCCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(CCC)O1 2356560736 CONVFBAOBJVKPP-UKPGIYTDSA-N 458.576 7.476 30 1 JKEF CCCCCCCCC=CCCCCCCCC(=O)OCCC=Cc1ccc(OC)c(OC)c1 2356663452 HFUOLENQOHODBX-UHFFFAOYSA-N 472.710 8.688 30 1 JKEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356695530 KWAQHRNDGOWNGW-BWYFLFFXSA-N 488.672 5.045 30 1 JKEF CC(C)[C@@]12O[C@@]13[C@@H]1CC[C@@H]4[C@](C)(CC[C@@H]5C(C)(C)C(=O)CC[C@@]54C)[C@@]1(C)CC[C@]3(C)C[C@@H]2O 2356742576 IUENDWCZCSMERJ-WLTLHFORSA-N 456.711 6.559 30 1 JKEF CC(C=C[C@@H]1C(C)=CC[C@H](C)C1(C)C)=CCC[C@@]12CO[C@@]([C@H](C)C=O)(CC[C@@]1(C)O)[C@H]2CCCO 2356773227 UENBQPOCUNCOEH-OIVDIBBESA-N 486.737 6.422 30 1 JKEF CC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3N2CCC1=O 13580675 GZZGVGWKGYSXEJ-UHFFFAOYSA-N 455.398 6.303 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCS(=O)(=O)c2ccccc2)C[C@@H](O)C[C@@H]1O 13586746 FWJLSQNOVVHPLP-BWCFFMPASA-N 484.702 5.628 30 1 JKEF C=C(C)CC[C@H](Cc1c(O)c(C(=O)c2cccc(O)c2)c2c(c1OC)C[C@H](C(C)(C)O)O2)C(=C)C 14768723 KHCZTQXZRBKGKK-WZONZLPQSA-N 480.601 5.503 30 1 JKEF biogenic C/C(=N\OCc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)C(F)(F)F 28977168 VQCOSKDHZMRJMM-KIBLKLHPSA-N 474.810 5.561 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 38151418 XUFKJBCNDZKPJY-RKYSZQOTSA-N 452.679 7.218 30 1 JKEF C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccc(F)cc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O 40404713 PLJQMFWEYRJVJH-SNDYAOOFSA-N 484.608 5.464 30 1 JKEF CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CCCN2CCCCC2)c(OC)c1 43443394 HWXRIBQQGHNFJG-XMMPIXPASA-N 462.675 5.068 30 1 JKEF CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cc(OC)c(OC)c(OC)c2)N1 43574725 VMXKZYRCIOJXOK-NBGIEHNGSA-N 466.688 5.453 30 1 JKEF Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNC4CCCCC4)ccc3o2)ccc2[nH]ccc12 45259615 QZIHHXYMIRLTTO-UHFFFAOYSA-N 475.596 7.322 30 1 JKEF Cc1cc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)no1 45337074 XXWLQWYWNHMXLF-UHFFFAOYSA-N 466.328 5.139 30 1 JKEF CCCCCCCCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O 49881720 WXTMTBMFQMEBSH-WQXPEFPKSA-N 461.775 6.850 30 1 JKEF CCOc1ccc(/C=C(/SCc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1OC 64553090 GQNVGNRCUIBQLA-PCLIKHOPSA-N 453.003 7.213 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@@H]3CC[C@]21C 70454143 FACSHOVTXPPTBM-FYKKWQBMSA-N 456.711 7.090 30 1 JKEF Oc1ccc2c(c1O)Cc1cccc3c1[C@H]2CN[C@@H]3C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 89464688 RCJRFPWQKVARQW-LRDDRELGSA-N 471.319 5.246 30 1 JKEF N#Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1 96272165 LMHNOSNZKIDUKX-AWEZNQCLSA-N 469.385 5.087 30 1 JKEF CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC 100167025 XEYHWVLKUHJXGL-BENRWUELSA-N 478.846 11.268 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccc(OC)cc1)=C1\C(=O)O[C@@H](CO)C1=O 101515188 GCVAIVIHGPRFBK-CZNAVJSXSA-N 487.681 6.007 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 101933757 ZVETWKWAXVKMIM-WGBWUQNOSA-N 476.529 5.759 30 1 JKEF CC(C)Sc1sc(C(=O)Nc2cccc3ccccc23)c(-c2ccc(Cl)cc2)c1C#N 103301064 KYRJZXNCQJIJNR-UHFFFAOYSA-N 463.027 7.846 30 1 JKEF CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccc3c(c2)OCO3)/C1=C(\O)OCC(C)C 104075357 BUMCGFGVVDZOAE-OXVSKYSHSA-N 459.542 5.816 30 1 JKEF C=C(C(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@]3(O)CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(C)C 137516228 QCBCGVWZWOBQEI-MDVDLNALSA-N 460.699 5.145 30 1 JKEF CCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC 169622317 GTCWHKMMUCANJX-OANVVFKNSA-N 476.830 11.044 30 1 JKEF C=C(CO)[C@H]1CC[C@@H]2[C@@]3(C)CC[C@@H]([C@@H](C)CCC=C(C)C)[C@]3(C)CC[C@@]23C[C@@]13CCC(=O)O 238779969 JFCYFLMAPFEZKC-SAFMPGTKSA-N 456.711 7.401 30 1 JKEF C=C(C)[C@H](CC)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255206316 DKQVQUXYUJYSOV-SDABCIQCSA-N 454.783 8.971 30 1 JKEF C=C(CO)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257449669 IWHXWHSHOQNMNL-HHUFISPXSA-N 460.743 6.358 30 1 JKEF endogenous,in-man CCCCCCCCOc1cc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2cc1Br 587150749 OUTRXRCVQQSDHP-HNNXBMFYSA-N 481.381 7.483 30 1 JKEF CCCC[C@@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199461 IEPKCUBUBGUWNX-DEOSSOPVSA-N 491.555 5.208 30 1 JKEF C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(c4cc5c6c(cccc6n4)CC5)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 587216225 WONSSKKKUSXIHR-GRGSBHRDSA-N 455.642 6.299 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(OC)=CC(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587404041 UDXSYPLLPLYNKN-CCLHPLFOSA-N 455.595 5.500 30 1 JKEF CC(C)c1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1 587626556 XDPVDFOWCSFOSG-UHFFFAOYSA-N 467.331 7.579 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cccc3c2oc2ccccc23)cc1 587883255 CPXBRGWNQUMVSQ-UHFFFAOYSA-N 484.382 7.270 30 1 JKEF CCOC(=O)c1sc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nc1C 587897725 QTZNOBRMHMXXNV-UHFFFAOYSA-N 487.408 5.312 30 1 JKEF N#Cc1cc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)ccc1N1CCN(Cc2ccccc2)CC1 963092316 ANNMGKIOYDHIQG-OFSOJUDTSA-N 466.604 5.129 30 1 JKEF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccccc2)(C(F)(F)C(F)(F)F)N1 963178891 OQFHKKKFJFQEAC-GDBMZVCRSA-N 473.747 5.399 30 1 JKEF COc1ccc(C2=C(N)c3ccccc3[C@]23c2ccccc2CCN3[C@H](C#N)c2ccccc2)cc1OC 963194519 NHQJGXCRFKGAEZ-LHXZUMEBSA-N 499.614 5.911 30 1 JKEF CSc1ccccc1[C@@]1(c2ccc(Cl)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195952 PQGPSEZNVGVEKT-PQHLKRTFSA-N 481.064 7.477 30 1 JKEF CC1=C(CC(=O)c2ccc([N+](=O)[O-])cc2)[C@]2(c3ccccc3C1=O)c1nc(Cl)cc3c1CCN2C3 963470701 LXSSYRBXGOIMJK-HHHXNRCGSA-N 485.927 5.044 30 1 JKEF CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)cc2C#N)cc1 1772626839 PGDFOVAXOCVDPL-UHFFFAOYSA-N 457.511 5.263 30 1 JKEF CCCCCCCCCC(=O)N1CCN(Cn2nc(-c3ccc([N+](=O)[O-])cc3)oc2=S)CC1 1857609494 YEABHMNDKPNLJO-UHFFFAOYSA-N 475.615 5.023 30 1 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C=C(C)[C@@H]1[C@@H](O)C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(=C)C)CC[C@@]43C)[C@H]12 2356610929 CMBZCUVUDFRKAG-KDLDLLDZSA-N 456.711 7.256 30 1 JKEF C=C(C)[C@H](O)[C@H](O)C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 2356632802 SWQUQBOEMZQZKH-PRVNWAOMSA-N 472.710 5.456 30 1 JKEF CC[C@H](CC[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C 2356857732 SMCDSJHCNPBLKI-KBXGLBOWSA-N 462.715 5.537 30 1 JKEF O=C1/C(=C/c2cccnc2)[C@H](n2cccc2)c2c(Br)sc(Br)c21 1864359 IERTUMHWBBOQKJ-ZHZWZMEUSA-N 450.155 5.339 30 1 JKEF O/C(=N\Cc1ccc2c(c1)OCO2)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 3629750 MVNZNYCDPSDUPB-UHFFFAOYSA-N 474.826 5.302 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)nc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 13489614 IXSAIGOWYFZUSH-VWLOTQADSA-N 489.457 5.430 30 1 JKEF C=C1CC[C@@H]2C(C)(C)[C@H](OC(=O)CC(C)C)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 14449652 WYBYHUBLVHFBON-XRLCUDTISA-N 466.618 6.538 30 1 JKEF biogenic CCCCCCCCCCCCn1nnc([C@H](NC(=O)c2c(C)cccc2C)c2ccccc2)n1 36331364 IBUUHJHUWCNKGA-HHHXNRCGSA-N 475.681 6.730 30 1 JKEF C=C[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC=C(C)C(=O)O5)CC[C@@]24C)C[C@]13CCC(=O)O 71329337 ZEQDQOTYIDNORL-GICZAVFUSA-N 454.651 6.554 30 1 JKEF N#Cc1ccc(-c2csc(NCC(=O)NCCC(c3ccccc3)c3ccccc3)n2)cc1 82193624 USSKIZBNJICHME-UHFFFAOYSA-N 452.583 5.432 30 1 JKEF NCCC1=C[C@@H]([C@@H](C=O)CCCCC[C@H](C/C=C/CCC(=O)O)Cc2ccc(O)cc2)CC1 85489158 RYZYHUVSKHTHDN-KJZFHLPUSA-N 455.639 5.813 30 1 JKEF biogenic,in-vitro CO[C@H]1O[C@@H]([C@@H]2OC2(C)C)C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C 96922402 HJVGTFSNOJVDMN-RRHJXXRXSA-N 498.704 5.463 30 1 JKEF COc1ccc([C@@H]2CC(=NOC(=O)c3cccc(O)c3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 96931420 NFSCLTIHORFHGG-UIOOFZCWSA-N 460.530 5.130 30 1 JKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 104072383 QXSBUTQRUGXUAM-KWLPWJRRSA-N 461.986 6.232 30 1 JKEF CCCCCCCCN(C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1)C(=O)C1CC1 118920120 QGAUHTVOUGYPHL-HZUBYSARSA-N 499.780 6.928 30 1 JKEF COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nc(C#N)cs3)ccc12 225115367 SYHVOZJLIJWRDL-UHFFFAOYSA-N 490.488 5.058 30 1 JKEF O=C(O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1 473121240 GLICEFKSRXBJDE-LLVKDONJSA-N 457.762 6.282 30 1 JKEF N#CC[C@@]1(c2c[nH]c3ccc(Br)cc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321270 CUBSXNDHQJERME-NOZRDPDXSA-N 491.316 5.943 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1ccc(CC#N)s1)(c1ccc(Cl)cc1Cl)CC2=O 587495499 RKWCJCDQQWHILT-DEOSSOPVSA-N 472.393 6.688 30 1 JKEF C=CCOc1c(Br)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587680655 UUYXABDHONATCA-YUNKPMOVSA-N 499.218 5.938 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(Cl)cc(C)c2[nH]1 587957808 VRWSRZMKXJXUNS-ZHACJKMWSA-N 459.162 10.275 30 1 JKEF Cc1cc(OCc2c(Cl)nc(S[C@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CCO 621478552 YTBRSUMEHUBSQD-QFIPXVFZSA-N 466.006 5.353 30 1 JKEF C#CCCOC(=O)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)C(C)(C)C)c(C)c2)n1CC 653793675 OKHZJVFNZDYQND-AREMUKBSSA-N 467.650 5.888 30 1 JKEF C[C@](O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 653822840 QORKNANSATYWDC-INIZCTEOSA-N 491.375 6.225 30 1 JKEF O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCC2)c1 914431390 HXCJZIBJTFITNI-UHFFFAOYSA-N 479.502 5.979 30 1 JKEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)C(=O)C(Cl)=C(Cl)C(Cl)=C2Cl 963178200 JAQHMZCAAPZZJB-VXJOIVPMSA-N 495.495 5.114 30 1 JKEF COc1ccc(N/N=C(\C)c2ccc(-c3ccc(/C(C)=N/Nc4ccc(OC)cc4)cc3)cc2)cc1 1857544207 QHBAPAKZEAHFIT-RWRHWQIFSA-N 478.596 7.043 30 1 JKEF CC(C)=CCCC(C)=CC[C@@H]1C(=O)C(O)=Cc2oc3cc(O)c(CC=C(C)CO)c(O)c3c(=O)c21 2356403891 WXTFAECHIRSANJ-IBGZPJMESA-N 480.557 5.333 30 1 JKEF C=C1CC[C@]2(C)C(=C[C@H](O)[C@H]3[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]23C)[C@@H]1[C@@H](C)[C@H](C)CC(=O)O 2356423891 FMGSEVAYFBXTAT-PPBKMCQSSA-N 472.710 6.226 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C(=O)O)[C@@H]12 2356428405 KJMHTEHAOONPNU-STPJDWMDSA-N 454.695 7.010 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@@]32C)[C@]1(C)CCC#N 2356480205 SXPZSMMJUUHTBE-TVXBCPSXSA-N 451.695 7.788 30 1 JKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C(=O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 2356594287 OKNCFNQLAFCTOO-LQNJVAOJSA-N 454.651 5.943 30 1 JKEF COc1c([C@H](CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2C=CC(C)=O)c1C(=O)O 2356622812 MTYBVLBBQPTSAU-QFIPXVFZSA-N 470.518 5.452 30 1 JKEF CC(C=CC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@@]12C)=CC=CC(C)(C)O 2356703953 BTJFRFDIAUJHFQ-NNRQUQECSA-N 468.678 5.894 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@H]3CC[C@@H]4C[C@@H]5C[C@@H]6C[C@H](O)[C@H](O)C[C@@H]6[C@H]5[C@]4(C)N3)=CC(C)=C2C1 2356735067 ULGWAPXLTKGRPW-FSVGQKGDSA-N 465.722 5.930 30 1 JKEF CCCCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 14263371 HQFKXAQDLAZGMR-UHFFFAOYSA-N 489.741 9.640 30 1 JKEF CC(C)=CCC[C@]1(C)C=Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1 14585792 SEHURCMYIALHJN-SZNWCZRISA-N 490.596 6.825 30 1 JKEF biogenic,in-vitro CC(C)=CCc1cc(/C=C/C(=O)c2ccc3c(c2O)CCC(C)(C)O3)cc2c1OC(C)(C)C=C2 14768164 HVIDBSFBKXOQKK-DHZHZOJOSA-N 458.598 7.085 30 1 JKEF biogenic,in-vitro CC(C)[C@@H]1CN(C2=CC[C@@]3(C)[C@H](CC[C@H]4[C@@H]5CC[C@H]([C@H](C)N(C)C)[C@@]5(C)CC[C@@H]43)C2=O)C1=O 39145240 IVYPSBIZZDNZBC-JAYKOCSJSA-N 454.699 5.383 30 1 JKEF CCCCC#Cc1ccc(-c2c(C)c(C(=O)NCCCC)nn2-c2ccc(Cl)cc2Cl)s1 40392979 RYCHPZDRERWDKZ-UHFFFAOYSA-N 488.484 7.288 30 1 JKEF CCCCCCCCCCCCCC(=O)O[C@H](c1ccccc1)c1nc([C@@H](O)CCC)co1 44404778 KAZPNUKIWIFBGX-AHKZPQOWSA-N 457.655 7.842 30 1 JKEF CCOCOc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176895 WXOJZVOJKVHMLN-XMMPIXPASA-N 477.582 5.913 30 1 JKEF Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3cccnc3OCCCO)cc2)cs1 96176921 IHQPOJGTSTUABP-QHCPKHFHSA-N 492.597 5.005 30 1 JKEF CCCCCc1ccc(-c2cn([C@H]3COC4=C(Br)C(=O)C(=O)c5cccc3c54)nn2)cc1 96934559 NJWDAAZYCKYHNQ-FQEVSTJZSA-N 492.373 5.126 30 1 JKEF Cc1ccc(Oc2nc3ccc(C)cc3cc2-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 98082667 ALCZDZMSGXWQCE-UHFFFAOYSA-N 480.531 6.437 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](CCCCC)[C@@H]1O 102194479 PJTPKEYAAXZCOT-LXLGZUHVSA-N 486.781 7.511 30 1 JKEF CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccc(Br)cc12 103267276 ARSQLZZMTFSCJW-UHFFFAOYSA-N 467.407 5.904 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O 103541400 NSNJQLCHKUDJLZ-KTYWCPAASA-N 499.563 5.957 30 1 JKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 104019683 VUCZJUZKZPTCHE-RUMVVQCMSA-N 466.559 6.118 30 1 JKEF C=C(C)[C@H]1CC[C@H]([C@H]2CC/C(=C/CC/C=C3/CC[C@H]([C@H]4CC[C@H](C(=C)C)[C@@H]4O)OC3)CO2)[C@H]1O 136597449 NNOHVKGJYYECPT-CUYUBAARSA-N 470.694 5.904 30 1 JKEF CC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 146825934 JNRFHJQRIUJTNO-XOBOJZCMSA-N 472.713 8.639 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](OC(C)=O)C[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255208209 DVPJWLZOUQMMLR-FDBWGOEASA-N 484.765 7.566 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@H](O)[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 255213515 GQSQYZKHWNJEHX-HONYHSNKSA-N 456.711 6.197 30 1 JKEF CO[C@]1([C@H]2OC2(C)C)C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46CC[C@]23C)O1 255219603 IIYJHDKFBYBPJV-BMQNUAOHSA-N 484.721 6.550 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@]43C)[C@@H]12 255272359 UXNSCTWZRCYTPA-QWSUYGEFSA-N 488.709 6.400 30 1 JKEF CCCCCCCCCCC[C@@]1(CC(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348264 GUWQRKKWRSNJDZ-PXJZQJOASA-N 484.608 7.113 30 1 JKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604219 RPTUBLHRDNYROZ-ROYADGCVSA-N 496.603 6.401 30 1 JKEF COCCSC1=C(C)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O 587845593 NSICPUVTDSLRSF-NPMABZOXSA-N 476.411 5.216 30 1 JKEF CC(C)(C)c1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883031 SOXINWGQXAQPRU-UHFFFAOYSA-N 453.207 5.764 30 1 JKEF CCCCCCCCC[C@@]1(CC2OCCO2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188979 BNMZUSNCHSDPLG-MFMCTBQISA-N 460.662 6.909 30 1 JKEF COc1cccc(CC[C@]2(c3ccccc3C#N)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963192144 QGTFNODGRRYZCW-CZNDPXEESA-N 483.615 6.566 30 1 JKEF COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193120 KPLPFVUIQXQMJG-IXCJQBJRSA-N 480.417 5.207 30 1 JKEF COC(=O)CCCC[C@@]1(c2ccc(F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197827 ZZWRUJMGZZYUHE-XRKRLSELSA-N 456.561 5.926 30 1 JKEF CC[C@H](C(=O)Nc1ccc2[nH]nc(Cl)c2c1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O 1772573082 QOBMALJHRNFVFL-HXUWFJFHSA-N 496.354 5.168 30 1 JKEF CCCCCCCCCCn1c(-c2ccc(OCc3ccccc3)cc2)nc2ccccc2c1=O 1857643144 UUJIQSPBNFKVHH-UHFFFAOYSA-N 468.641 7.783 30 1 JKEF CCCCCCC=CCCC[C@H](CNC)[C@@H](CCN)[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1 2356297268 QVQBAQMAAKEMJL-MUPNOLHXSA-N 498.796 7.477 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)Cc2ccccc2)c1 2356370740 CZFVHPGUKIBIRV-RUZDIDTESA-N 464.646 6.934 30 1 JKEF C[C@@H]1CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5[C@@H]5O[C@@H]5[C@@]4(OC2=O)[C@H]3[C@@H]1C 2356393895 WUUCZIQANDYQFO-SHGNGWLUSA-N 468.678 5.960 30 1 JKEF CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@H](CCCCCCCCC)OC(C)=O 2356493999 OFLAYDFSIORKCC-WUFINQPMSA-N 468.763 8.939 30 1 JKEF C=C(C)CC[C@H](O)C(=C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@@]45C[C@]35CC[C@]12C 2356554747 XAVSSAREDQONOR-TXYXTXMVSA-N 456.711 6.031 30 1 JKEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C=O)CC[C@]2(C)[C@@H]3CC(C)(C)C(=O)C[C@@]3(C)CC[C@]12C 2356569645 OURJFMCNEZNKDU-OVBFRVMPSA-N 454.695 6.815 30 1 JKEF CC1(C)CC[C@]2(C=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 2356638004 OPCOVBGQEMYWLI-FKJHMQGASA-N 454.695 6.527 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@]23C)[C@]1(C)CCC(=O)O 2356667907 VPTZOSBKEDUOFE-KSLFSMRWSA-N 486.693 6.775 30 1 JKEF CCCCCCCC[C@H](CCC(C)C)CC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356669757 MBHLCWHJMAWVOF-GGAORHGYSA-N 460.687 5.080 30 1 JKEF C=C(C)[C@]12CC[C@@]3(CC[C@@]4(C(=O)OC)[C@@H](CC[C@H]5[C@@]6(C)C=CC(C)(C)[C@H]6CC[C@@]54C)[C@H]13)C(=O)O2 2356678437 GHHVGSDTWPLRAU-JHMJTYTESA-N 466.662 6.253 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCCC(=O)OC 2356682362 KFTJCRJGDZSOGA-MUUNZHRXSA-N 454.780 9.293 30 1 JKEF C=C(C)[C@@H]1CC[C@H](C)[C@]2(C[C@]3(C)C(=C(C)C(=O)[C@H](C(=O)OC)[C@H]3C)O2)[C@@]1(C)CCC(=O)OC 2356760347 CQNDORIWDISGFS-ADWNLRIKSA-N 460.611 5.016 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O 2356839145 DTDUNRQFNQNYEJ-LBQSYJFASA-N 468.554 5.595 30 1 JKEF C=CCN(C(C)=O)c1cc(OCc2ccccc2)c2c(c1)c(C)cn2S(=O)(=O)c1ccccc1 1655806 VDMDHQCHZWBPMT-UHFFFAOYSA-N 474.582 5.305 30 1 JKEF CC(C)(C)C(=O)OCN1c2ccc(-c3csc(C#N)c3)cc2C(C)(C)O[C@@H]1C(F)(F)F 13439673 TZSPNXHHNKONFA-GOSISDBHSA-N 452.498 5.794 30 1 JKEF O=C(O)c1cc(Br)c(Cl)cc1/N=C/c1nc(-c2ccc(C(F)(F)F)cc2)oc1O 13588216 PECHMJMEGDLELB-HCBMXOAHSA-N 489.631 5.931 30 1 JKEF O=C(/C=C/c1cccc(/C=C/c2ccc3ccccc3n2)c1)c1cc(OCc2nn[nH]n2)ccc1O 26023392 HWJRCRHRKQMNQM-GBMJPCLJSA-N 475.508 5.099 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@]5(C)C(C)=C(O)C(=O)C[C@H]5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 34256341 KRXIXSNMNCFURK-VZKFDGFISA-N 484.721 7.416 30 1 JKEF Sc1nnc(COc2ccc(Cl)cc2)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 38970429 UYTNZVYSLRLLLE-YSURURNPSA-N 479.776 6.248 30 1 JKEF C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 39932686 SPAFDBFMKFHNFF-SUQVFJBCSA-N 489.015 6.091 30 1 JKEF COc1ccc(CCN(C)C#CCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1OC 40394281 RCNRASPSOGPPBH-UHFFFAOYSA-N 498.570 6.461 30 1 JKEF N#Cc1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)cc1-c1ccccc1 40974305 ZKNBRYFDYUEQNO-UHFFFAOYSA-N 455.565 6.331 30 1 JKEF CCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C1CC1 43064630 AMTYCXJMXRTRRJ-UHFFFAOYSA-O 462.676 7.620 30 1 JKEF CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)Cc1ccccc1 43328003 CLKPHAQAUVERIL-UIOOFZCWSA-N 457.703 5.365 30 1 JKEF CCCCCCCCCCCCCCCCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O 43439689 NZIWPHUUCYWGLO-UHFFFAOYSA-N 499.692 8.054 30 1 JKEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)Nc3cnc4ccccc4c3)CC1)C2 45211450 ZAOOGXCOZKRILO-UHFFFAOYSA-N 453.590 5.235 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](NCCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 64373464 HCDMYGHVGDBONW-QATLPOCJSA-N 485.797 6.587 30 1 JKEF CN(c1cc2ncc(=O)[nH]c2cc1Nc1nc(-c2ccc(C#N)cc2)cs1)C1CCCCC1 72106526 HWPLFDARSCYRNM-UHFFFAOYSA-N 456.575 5.431 30 1 JKEF CCOc1ccccc1/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C 73310018 PSBMTQUIRRRVQE-MJTRJSCFSA-N 464.646 5.819 30 1 JKEF C=C1COC(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]2(C)[C@@H]4CC[C@@H]13 95591723 NLURVCXOWHUMQW-ZWURIJHMSA-N 452.679 7.060 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12 95619556 CMDOQXSBVNWCEM-CMSCKXQCSA-N 454.651 6.569 30 1 JKEF endogenous,in-man CCCCCCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 96933912 CXZRBWVJBXMSMS-UHFFFAOYSA-N 480.096 7.297 30 1 JKEF C=C(C)[C@H](Cc1cc(OC)cc(C)c1O)C(=O)[C@H]1[C@]2(C)CCC[C@]2(C)[C@@]12C[C@H](O)C(C)(C)O2 136189477 WQCXZBSIYMMXSJ-AQTYULCCSA-N 456.623 5.138 30 1 JKEF COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(C)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 143922369 FNMSFZOWOJNUNG-AREMUKBSSA-N 494.547 5.084 30 1 JKEF N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4coc5ccccc45)CC3)CC2)cc1 169711182 MOBMWPPSJIZIKV-IVHGUIJPSA-N 455.602 5.863 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H](C)CO 257407900 DORYBRJUQRCUAR-IOELCWGOSA-N 456.755 7.842 30 1 JKEF endogenous,in-man CCCCCCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 299810266 PBTJBDRMOYSPLI-HNRKFLNASA-N 453.667 5.792 30 1 JKEF C=CCc1cccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586978928 LUNCSDJYIKJPBG-UHFFFAOYSA-N 465.782 6.820 30 1 JKEF Cc1ccc2c3c(cc(-c4cc5c(o4)C(=O)C(Br)=CC5=O)nc13)-c1ccccc1C2=O 586992568 DLGYAXUHAWYYTJ-UHFFFAOYSA-N 470.278 5.672 30 1 JKEF C[C@]1([C@@H](C#N)c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542433 XUEGSIAHXILVKT-XTQVGHSUSA-N 450.288 5.182 30 1 JKEF CCCCCCCCCCCc1[nH]c2ccc(F)c(Cl)c2c1C(=O)N[C@H]1CCOC1=O 587631810 VOLHXOKPWRVQLS-IBGZPJMESA-N 450.982 6.079 30 1 JKEF CCCCCCCCCCCCCCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821924 YTUMFTXHMTYJBM-XUZZJYLKSA-N 468.539 9.035 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1 587882778 MBMCPUVHCBNWJD-UHFFFAOYSA-N 470.399 7.038 30 1 JKEF COc1cccc2cc3c(nc12)[C@](c1ccc(CN2CCCCC2)cc1)(c1cccc(C#N)c1)NCC3 963057138 LNYWNZDQNVZEHI-YTTGMZPUSA-N 488.635 5.539 30 1 JKEF CSC[C@@]1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193231 RYJOWDNMKKFURY-JWQCQUIFSA-N 452.545 6.435 30 1 JKEF CCN(CC)c1ccc2cc([C@]3(C)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c(=O)oc2c1 963194628 NSSLKDZEIYQRGI-IZEXYCQBSA-N 477.608 6.026 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 963199747 CYWPSQIBHVYHHA-WKNQFTJWSA-N 479.624 6.290 30 1 JKEF CCCCCCCCCCC[C@]1(c2ccnc(Cl)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963239527 XBVYSLUSMRMHPQ-LITSAYRRSA-N 494.079 7.047 30 1 JKEF C[C@@H](c1cccc(NC(=O)c2cccc(C#N)c2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772640090 SQPKYQMIDXBRBH-FQEVSTJZSA-N 458.606 5.032 30 1 JKEF O=C1CCCC2=C1[C@]1(C(=O)N2c2ccc(Cl)cc2)C2=C(Nc3ccccc31)c1ccccc1C2=O 1911585687 ZWQWMGQWYIRZDL-LJAQVGFWSA-N 478.935 5.665 30 1 JKEF CC(=O)O[C@@H]1C[C@@]2(C)C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@@]43[C@]12C 2356306805 SDOKJPNJFNNPHR-WNGOFWLFSA-N 466.618 5.840 30 1 JKEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CCOC(=O)C=Cc1ccc(O)c(O)c1 2356416414 SLUZPAKLAPWHGG-AALJSTGQSA-N 484.633 6.324 30 1 JKEF CC(=O)O[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@H]([C@H](C)[C@@H](O)C[C@]4(C)OC4(C)C)CC[C@H]3[C@@H]21 2356501439 AJRGNJQJDOBFRE-NUUFBXTISA-N 484.677 5.407 30 1 JKEF CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCC 2356715155 DHZWALZKPWZSMA-UHFFFAOYSA-N 478.846 11.268 30 1 JKEF CCCCCC/C=C/c1ccc(OC)c([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1 17545962 FZMDQOANFAKWNL-MGIBHPDQSA-N 457.658 7.591 30 3 JKEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3ccc4ccc(C5(O)CCOCC5)cc4n3)cc2c1 13606260 GKYXNCDXXFTVAC-UHFFFAOYSA-N 476.532 6.097 30 1 JKEF CCCCCCCC[C@@H](O)c1ccc2ccc(C[S@@](=O)c3cccc(C(=O)O)c3)cc2c1 14262640 RQBONLARAWKKIT-DICHSLLOSA-N 452.616 6.630 30 1 JKEF CC(=O)Oc1ccc2c(OC(C)=O)c(C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]3OC3(C)C)c(=O)oc2c1 28102060 AIOZJPKGPZIFDO-SEQNMAEWSA-N 498.572 5.028 30 1 JKEF N#Cc1cnc2cc(OC(F)(F)F)c(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1 28604195 MNDBELVMDYVKLG-UHFFFAOYSA-N 476.821 5.876 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]([C@@H]2[C@@H](O)C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1 40881156 YCJCYIJUVKYWES-VTKOJSHVSA-N 468.678 6.029 30 1 JKEF CCCCCCCCCC(=O)Oc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 58581296 SQBQXPSVPDBCKN-UHFFFAOYSA-N 476.593 6.134 30 1 JKEF COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 95574839 YCCMXTKMPWETBU-RQJBKSHJSA-N 483.737 6.467 30 1 JKEF CCC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 98208368 NPTBAEOEUMZYQL-CTKPXJAYSA-N 457.680 5.333 30 1 JKEF in-vitro CCCCCCCCCCCCCCC/C(NCc1ccccc1C)=C1\C(=O)O[C@H](CO)C1=O 101515265 MXDGGQCDRJPWFE-CJJGVWJISA-N 471.682 6.307 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O 102180561 YDTQWDHOFAHJMF-IDZRBWSNSA-N 466.835 10.972 30 1 JKEF CC1=C[C@@H]2[C@@H](C(C)C)C[C@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc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c1onc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 299819016 AYPRMJRBDPUOEQ-UHFFFAOYSA-N 458.942 6.381 30 1 JKEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529111 JHSAZWDPEYIAEJ-DYGXGYDISA-N 458.642 6.801 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)c1 587905007 GQTWAHJALKDDPY-NTCAYCPXSA-N 454.913 5.699 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(I)ccc1OC(F)(F)F 587917346 HPSFZHHQRLEXHV-UHFFFAOYSA-N 452.597 5.252 30 1 JKEF CCCCCCCCCCc1cc(C#Cc2cc(Cl)ccc2OC)sc1Br 587918741 HDSUCJGVARRDFH-UHFFFAOYSA-N 467.900 8.256 30 1 JKEF Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1 653688011 PMHKAOWSPFYZOS-UVHMKAGCSA-N 456.760 7.050 30 1 JKEF COc1ccc2c(c1OC)[C@]1(/C(=C\Nc3ccc(C(C)=O)cc3)C(=O)c3ccccc31)N(C)[C@H](C)C2 962622333 BRFAGMATEQJSEW-AZKOHDHASA-N 482.580 5.219 30 1 JKEF Nc1ccc(C(F)(F)F)cc1[C@@]1(C(F)(F)F)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959990 RJPZXPDYMPPYRB-IBGZPJMESA-N 498.389 5.764 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCc1c2cc2ccc3cccc4ccc1c2c34 963199830 ZJKNGUOWPHWDIC-JUKUECOXSA-N 488.634 8.287 30 1 JKEF CC1=C[C@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2cccc(F)c2N1CC(=O)O 963209887 YTZBILAPGSILCI-NAKRPHOHSA-N 453.517 5.001 30 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470.694 6.428 30 1 JKEF CCCCCCCCCCCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356552734 AGWFXWWNJHQGIB-XZWHSSHBSA-N 478.846 10.836 30 1 JKEF CCCCCCCC[C@@H](CCC(C)C)CC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N 2356554368 OCQOMESCERXIBM-JTHBVZDNSA-N 461.695 5.872 30 1 JKEF C#CC=CCCCCCCCCCCC=CCCCCCCCCC[C@H](C=CC#C)OC(C)=O 2356787888 BSPBUCIUNKEWAA-YTTGMZPUSA-N 466.750 9.265 30 1 JKEF Cc1cc(SC2=C(O)O[C@](CCc3ccncc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 26389632 ROXCBTZDQCFRLP-MHZLTWQESA-N 469.647 6.016 30 1 JKEF CC1=C(CC[C@@H]2[C@H](C)CC[C@@H]3OC(C)(C)C(=O)CC[C@]32C)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC1=O 31494909 LKIOGCBOOOKUTG-CCBATZBESA-N 472.710 6.438 30 1 JKEF CCCCCCCCCCCCCCCCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NO 34801762 ICZVHRMXNBNXEY-RUZDIDTESA-N 480.715 5.730 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(OC)cc(OC)cc1OC 36349638 JMQRVOBMDFOZFG-SEYXRHQNSA-N 476.702 7.871 30 1 JKEF Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(OCCN3CCCC3)cc2)ccc2[nH]ccc12 45303277 PEDXJGLVPJEZIK-QPJJXVBHSA-N 463.585 6.132 30 1 JKEF Cc1cc2c(c(=O)n1Cc1ccccc1)[C@@H]1O[C@@](c3ccsc3)(Cc3cc(C#N)ccc31)O2 66136676 OTDLXARYRIIUDB-XNMGPUDCSA-N 452.535 5.046 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 86860226 QGJZLNKBHJESQX-UGHUBGSYSA-N 456.711 7.090 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@H](O)C2(COC2)[C@H]1O 96911085 LCHVWSUKWYYMBB-GHMPOGNXSA-N 458.683 5.331 30 1 JKEF O=C(C[n+]1ccn([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c1)c1ccc2ccccc2c1 96915791 BIUUVACFYXPLBO-UMSFTDKQSA-N 493.586 7.349 30 1 JKEF CN(C)CCCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)cc1 100088447 CWBLXJCKFLHZEE-WGPBWIAQSA-N 467.573 5.261 30 1 JKEF Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)[C@H]2c2cccc(F)c2)cc1Br 100455465 QTMIXBAPCCHBIA-SADKCHQCSA-N 466.306 5.523 30 1 JKEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Br)cc2Br)C[C@H]1c1ccccc1 103245143 WNXNXCQQIDWFAS-KXBFYZLASA-N 479.168 5.053 30 1 JKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 104007749 IBNWBUDLHYFJTQ-SSXUBFHHSA-N 457.592 5.214 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)[C@@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 118937469 TWKNDDJHVQUEJF-ARIVHBQMSA-N 458.727 5.968 30 1 JKEF endogenous,in-man COC(=O)[C@@]1(C)C(=O)C(O)=C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C 299865394 NQFAVZLJJQCNRX-XWNJIUHMSA-N 496.688 6.227 30 1 JKEF C=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@H]4O[C@@]432)C1 299880906 NBLRISMPFJBPGB-RTGXRZPGSA-N 452.591 5.385 30 1 JKEF CCCCCCCCOc1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Br 587189316 AMRGDAHRJZKGQW-KRWDZBQOSA-N 470.411 7.076 30 1 JKEF CCCCCCCC(=O)NCCCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587228256 LKTLWJPBVSLGAI-UHFFFAOYSA-N 464.326 5.633 30 1 JKEF N#Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c[nH]c2cc1C(F)(F)F 587891558 KDDCJCDCHWATQT-UHFFFAOYSA-N 450.247 5.076 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(C#N)cc(Cl)c2[nH]1 587957901 ZXMBMKYNPMEZQY-KTKRTIGZSA-N 470.145 9.838 30 1 JKEF Cc1c(F)ccc2c1[C@@](CCCCCCC#N)(c1ccccc1I)NCC2 962149378 VSCXCWOLLNCZFS-HSZRJFAPSA-N 476.377 5.992 30 1 JKEF N#Cc1ccccc1[C@@]1(CCc2ccc(Cl)cc2)c2ccsc2CCN1Cc1ccco1 962702743 GPEGVHSOAUBNKX-MHZLTWQESA-N 459.014 6.801 30 1 JKEF O=C1C(NCc2cccnc2)=C(Cl)[C@@]2(c3ccccc31)c1ccsc1CCN2Cc1ccco1 962710306 LIHJHWDOGPKBCF-HHHXNRCGSA-N 488.012 5.475 30 1 JKEF COc1ccc(F)c(-c2ccc([C@H]3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2C#N)c1 1772638765 BYHQPDRYAMAQDJ-RPLLCQBOSA-N 471.528 6.408 30 1 JKEF N#Cc1ccc(N2C(=O)[C@@H]3Cc4ccc(OC5CCCCC5)cc4CN3C2=S)cc1C(F)(F)F 1857745069 HUXCFQFUCYGGTL-QFIPXVFZSA-N 485.531 5.347 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@H](C)[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 2356345789 AYCQAFSTPBCSLH-XMEBOKOXSA-N 458.683 5.836 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC(=O)[C@]3(C)[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]23C)[C@@]1(C)CCC(=O)OC 2356404930 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C#Cc1ccc(C#C[C@@](O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1 13488746 OAEIWTGUZXTPAT-JGCGQSQUSA-N 463.540 5.381 30 1 JKEF CC(=O)[C@@]12O[C@@](C)(c3ccc(N=[N+]=[N-])cc3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 13651540 SXGOWINNQWRHLP-YNRKOCOGSA-N 489.616 6.686 30 1 JKEF CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1 13672340 UUPFVAFMSHWOSC-UHFFFAOYSA-N 475.544 5.991 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]34C(=O)O[C@]12[C@H]3CC[C@H]1[C@@]2(C)C=C[C@](C)(CO)[C@H]2CC[C@]14C 14493574 LKYIFUJYGAXLRX-SMUGHFNBSA-N 482.661 5.225 30 1 JKEF C=C(CNO)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 26478829 MMGWLJFWIZYAIJ-FZFNOLFKSA-N 487.725 6.048 30 1 JKEF O=C1Nc2c(ncn2Cc2ccccc2)[C@@](C#CC2CC2)(C(F)(F)F)N1Cc1ccccc1 27638541 YTNTUHCFWIDPFG-DEOSSOPVSA-N 450.464 5.150 30 1 JKEF N#CC1(c2cccc(C(F)(F)F)c2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 28818995 DSIDQDOCDHEUBZ-UHFFFAOYSA-N 484.444 6.055 30 1 JKEF CC(C)(C)c1nc2cc(S(=O)(=O)C(F)(F)c3ccc(C#N)cc3)ccc2n1CC1CCCCC1 29046304 JLBYQIGQHQFKGO-UHFFFAOYSA-N 485.600 6.309 30 1 JKEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(F)(F)C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 40718831 OUCLWOMRWNRDCS-ZMNDETMUSA-N 480.680 6.730 30 1 JKEF C/C(=C\[C@@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 44387272 AYMSZJHDIUUULH-UIHGHPGRSA-N 472.710 5.696 30 1 JKEF Cc1ccc(/C=C(/SCc2ccc(Cl)cc2Cl)C(=O)c2ccc(Cl)cc2)s1 64552989 GUCCQVBMVCXDKP-RGVLZGJSSA-N 453.843 8.174 30 1 JKEF CCCCCCCC[n+]1c(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cn2cccnc21 66156650 JRXGYQYZFDEWQX-UHFFFAOYSA-N 460.645 7.983 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 104010766 AIADUCINHLMYSU-RUMVVQCMSA-N 453.560 5.235 30 1 JKEF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc(C#N)cc2)C1 105184936 JBYLTYGTBSEWJO-AKVMQOMBSA-N 471.649 5.616 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 118937401 QGJZLNKBHJESQX-JSXGZDSGSA-N 456.711 7.090 30 1 JKEF endogenous,in-man Cc1cc(C)c(-c2nc3c([nH]2)CN(C(C)C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 149345804 HCVKHWBVKUWVKR-UHFFFAOYSA-N 481.644 5.352 30 1 JKEF COc1nc(C/C=C(\C)C/C(C)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C(C)C)c(C)c(O)c1OC 238789639 RFTFEALLKIDHER-UIKJYZEISA-N 473.654 5.695 30 1 JKEF C=C(C)[C@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 255276806 WLFYAHQFDJKVSZ-ZOUCRMHASA-N 458.727 6.709 30 1 JKEF C=C(C)[C@@H](C)CCC[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C 255284870 YORCEGGORMWHRC-JMVKEEDESA-N 468.766 8.740 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3nc4ccc(OC)cc4s3)nc2cc1Br 587034478 GNRKMGGBWLYCCI-UHFFFAOYSA-N 488.451 7.350 30 1 JKEF CCCCCCCCCCc1c(-c2ccc(O)cc2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587102311 VLZQCCOFNDYYRU-UHFFFAOYSA-N 477.648 8.810 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc(S)ccc3F)[nH]c2cc1Br 587141558 SYNKHBPHSDEXPR-UHFFFAOYSA-N 451.405 7.160 30 1 JKEF CCCCCCCCc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1 587366551 VNCFRVYQLJPYMG-UHFFFAOYSA-N 463.621 9.227 30 1 JKEF CCOC(=O)c1c(-c2cc(F)c(F)c(OC)c2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625986 OZFWDUYGMMPGQE-UHFFFAOYSA-N 485.302 6.475 30 1 JKEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncccc2c1Br 587888358 GVNAMJQSIXCMCX-UHFFFAOYSA-N 478.173 5.023 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1 587906573 LSPLVNAHROMMAG-UHFFFAOYSA-N 455.728 6.772 30 1 JKEF COC(=O)[C@@]1(C)C[C@@H]2[C@@]3(C)CC[C@@]4(C)C5=CC(=O)C(O)=C(C)C5=CC=C4[C@@]3(C)CC[C@@]2(C)[C@](C)(O)C1 685935859 MHNISCKQPOFKLG-YQFVUQBQSA-N 494.672 6.147 30 1 JKEF biogenic,in-vitro Cc1cccc([C@@]2([C@H]3CCC[C@H]3C(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963195712 VOCRIABWWJQWHH-DSSYMDFGSA-N 450.582 5.863 30 1 JKEF C[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2F)NC1=N 1772628649 ZAMLOFZOUSOLCR-QZTJIDSGSA-N 462.369 5.041 30 1 JKEF CCCCCCCCCCCC(=O)NCC[C@@H](NC(=O)CCCCCCCCCCC)C(=O)O 1857602621 UQURCGHBYXUQCS-RUZDIDTESA-N 482.750 6.904 30 1 JKEF CO[C@H](O)[C@]1(C)CC[C@]2(C)CC(C)=C3C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1 2356436632 UJZHMRGXIURWIN-BFWWGKAKSA-N 464.646 6.498 30 1 JKEF CC=C(C)[C@@H]1O[C@]1(C)[C@H](O)[C@@H](C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(O)c1C 2356487766 LRGJSNFJKBTWRV-FLDONVTPSA-N 471.638 5.615 30 1 JKEF C=C1CC[C@@H](OC(C)=O)C(C)(C)[C@H]1CCC(C)=CCOc1c(OC)cc2ccc(=O)oc2c1OC 2356492701 AKTDQXVHGDYJRE-JTHBVZDNSA-N 484.589 5.840 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OCc1ccc2c(c1)C=CC(=CCl)CO2 2356525383 YPTVDLJCTDDJNW-UHFFFAOYSA-N 461.086 8.739 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)[C@]4(C)CO)[C@@]3(C)CC[C@@]12C 2356665841 OXQKEJMRPYQVRC-PHVCLIKDSA-N 470.694 5.665 30 1 JKEF CC(=C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C 2356696474 AYMSZJHDIUUULH-QQMDGQBTSA-N 472.710 5.696 30 1 JKEF CC[C@H](CC[C@H](C)[C@@H]1C[C@H](O)C2=C3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C)C(C)C 2356732955 LRZBZOYEXVMHPC-KEMOVFNUSA-N 460.699 5.434 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)C3=CC=C4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 2356737923 KYMRBBLOALEVRA-MLZCUUGTSA-N 480.689 6.665 30 1 JKEF C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccc(OC)cc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O 44418204 NFUOKTXAJBGRMQ-AXAMDPHSSA-N 496.644 5.334 30 1 JKEF Fc1cccc(Cn2ncc3cc(Nc4ncnc5sc(C#Cc6ncc[nH]6)cc45)ccc32)c1 45188687 OCYASOYYEVXECZ-UHFFFAOYSA-N 465.517 5.095 30 1 JKEF CCCCCCC[C@H]1C[C@H](CC(=O)Nc2ccnc3ccc(OC)cc23)CN1C(=O)OC(C)(C)C 49605299 NSHRPVHEJZVSHR-RTWAWAEBSA-N 483.653 6.558 30 1 JKEF N#Cc1cccc(NC(=O)N2CCC3(CC2)C(=O)N(c2cccc(Cl)c2)[C@@H]3c2ccccn2)c1 58603298 ZRVLZGPNZDVGMX-HSZRJFAPSA-N 471.948 5.009 30 1 JKEF O=C(Nc1cccc(F)c1)O/N=C(\C1CCCCC1)[C@@H](Cc1cccs1)C1CCCCC1 62224335 AGZVOJFYAHTCLL-HFNVWCFFSA-N 456.627 7.811 30 1 JKEF CN(C)CCOc1ccc(-c2cc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)o2)cc1 62232951 FQSRDXYNDIXXKB-URGPHPNLSA-N 453.542 5.741 30 1 JKEF CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1C[C@H](C)[C@H](C)C(=O)O1 71280624 CJVKACGPAQCXAA-RXQWXACOSA-N 482.661 5.678 30 1 JKEF in-vitro CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]34C[C@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@]6(C)[C@H]5CC[C@@]23O4)C1(C)C 95911336 ASUNVHRUJYSWCX-HBRDWDCSSA-N 470.738 7.357 30 1 JKEF biogenic,in-vitro Cc1cccnc1N(c1ccccc1)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1 118355118 PVRIDAWURRDMRZ-UHFFFAOYSA-N 460.578 5.388 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 118937402 QGJZLNKBHJESQX-WEDRWPACSA-N 456.711 7.090 30 1 JKEF endogenous,in-man CCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCCCCCCCC 140424501 PRUDYAYWRZSWDG-DHWXLLNHSA-N 478.934 13.077 30 1 JKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccc(C#N)c2)[C@@]13C(=O)O 169372568 PXIBGEWGFHVBFI-WEQJYZGQSA-N 475.585 5.030 30 1 JKEF C=C1CC[C@H]2[C@@H]([C@@H]3[C@H]1CC[C@@]3(C)[C@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 238736911 IEWHEHWXBLPFER-OBMLAQMNSA-N 454.607 6.213 30 1 JKEF C=C(C)[C@](C)(O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 255248303 NRRWCVYKSYEFCO-OGPOPAMMSA-N 456.755 7.840 30 1 JKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 255260193 PXRUTJAFHBYALW-OCBIZMEBSA-N 454.695 6.837 30 1 JKEF C=C(C)[C@@H](C)CC[C@](C)(O)[C@H]1CC[C@@]2(CO)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C 255262872 ROXPLIJGUFBJJC-WOXLNTHISA-N 474.770 6.748 30 1 JKEF CCCCCCN1C[C@@H]2[C@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 261109296 HUYMZYOBXNGSJR-DMOAHHJKSA-N 456.715 6.063 30 1 JKEF N#C[C@H](c1nc2ccccc2s1)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619753 UXNCSMCKNROPDJ-ONPZBIKISA-N 490.540 6.166 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(C#Cc4ccccc4)ccc32)N1 587780291 ZWHQVJMIXZFFRO-MRDQGFSESA-N 461.378 5.497 30 1 JKEF COc1ccc([C@]2(c3ccc(CC#N)s3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587847513 LBPTYRJBWLECKW-QKFKETGDSA-N 471.395 5.550 30 1 JKEF CCCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F 587891433 DROHQBPGFNZIGL-UHFFFAOYSA-N 474.306 5.781 30 1 JKEF CC1(C)O[C@H]1[C@H]1C[C@@H]([C@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](O)O1 1857562686 ZWXPNDUTGNVQEU-LIBAYYKVSA-N 470.694 6.062 30 1 JKEF N#Cc1cccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)c1 1857650272 GIKWRUQGUQLUEY-AFARHQOCSA-N 485.531 5.836 30 1 JKEF CC(=CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@H]4CC[C@@]12C 2356449189 DNEQSUWGQYPGFV-XXABLHSGSA-N 486.693 5.034 30 1 JKEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)C=C[C@@H](C)C(C)C)CC[C@H]32)C1=O 2356470473 BHRGMJXIMHHORP-BLJCEMIGSA-N 484.677 5.312 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356583847 JWDDEDFQFOCWRN-MSQQXPAGSA-N 486.693 6.154 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@H](C(C)(C)C(=O)O)[C@]3(C)CC(=O)O)[C@@]1(C)C[C@H]2O 2356624307 UXNSCTWZRCYTPA-IZWHKDDPSA-N 488.709 6.400 30 1 JKEF C#C[C@@H](O)C=C[C@@H](O)CCCCCCCCCCC=CCC=CCCCCC[C@@H](O)C=C[C@@H](O)C#C 2356800854 QIMDTNCUTFNUGE-BVEPWEIPSA-N 498.748 6.163 30 1 JKEF CC(=Nc1ccc(N=Nc2ccccc2)c(C)c1C)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356871503 YBOSTYSCXYEACF-UHFFFAOYSA-N 486.575 7.869 30 1 JKEF CC1=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H](c2ccc(F)cc2)/C1=C(\O)OC(C)C 708163 BFASJJYSYMAMMB-QLHLOZDPSA-N 453.941 6.633 30 1 JKEF Cn1cncc1CN(Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13489060 RVXPVQXGMBCWPD-UHFFFAOYSA-N 453.549 6.190 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC/C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 16051422 DRYSPLCGYOPFPU-CQTNNHDRSA-N 456.711 6.651 30 1 JKEF endogenous,in-man C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O 29324214 FZEXGDDBXLBRTD-DFQAWJTQSA-N 490.725 5.082 30 1 JKEF N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(F)c(F)cc4[nH]3)cc2)c1 35821468 OLQPNYSBJMMQBI-UHFFFAOYSA-N 480.562 6.687 30 1 JKEF N#Cc1cccc([C@]23CC[C@@H](N(CN4CCCCC4)c4nc5cc(Cl)c(Cl)cc5[nH]4)C[C@H]2C3)c1 36351802 DJQOHJHLBOWFPY-FYQCMVGJSA-N 494.470 6.502 30 1 JKEF N#Cc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccc1F 45388801 AQQWBHSNYSMRRV-UHFFFAOYSA-N 464.468 5.906 30 1 JKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CC(F)(F)C(F)(F)C(F)(F)F 64538996 QXQSOKYJCXQSQX-FAAAOKLOSA-N 480.464 6.759 30 1 JKEF Cc1c([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N 66166995 OZRJTNXVIRAQAD-FQEVSTJZSA-N 464.598 5.924 30 1 JKEF in-vitro CN(C)CCCO/N=C1\c2cc(O)ccc2-c2c(-c3ccc(O)cc3)nc3ccc(F)cc3c21 73199066 BDRRXUOTIYOEMW-KDJFERLWSA-N 457.505 5.153 30 1 JKEF C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccc1C(F)(F)F 73313691 MJYNNMFYBBFKNV-JNPXKACRSA-N 488.590 6.439 30 1 JKEF CCN(CC)c1ccc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c2[nH]cnc(=O)c12 96932872 XJPHWLAARFXRDY-UHFFFAOYSA-N 461.740 5.216 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCCC 138703664 YABDGBBPSIKJMX-YTTGMZPUSA-N 450.880 12.585 30 1 JKEF C=C[C@@](C)(CC/C=C(\C)CC/C=C(/C)[C@H](O)[C@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 238789430 OXEKXGDCBFXSKR-QCUDNTSBSA-N 486.649 5.572 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(CO)C/C(=C/CC(C)C)C(=O)O1 299869243 UIZGGLNYSWRCAR-LBAFKOQDSA-N 480.730 7.442 30 1 JKEF Cc1cc(Cl)ccc1C#Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587067368 WKAVJDWRAMILOJ-UHFFFAOYSA-N 471.841 6.335 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ncccc3C(F)(F)F)[nH]c2cc1Br 587109547 XZILABKOYIGTMA-UHFFFAOYSA-N 470.333 7.146 30 1 JKEF 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CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)N/C1=N\Cc1cccc(C(F)(F)F)c1 66139087 VPRSBODJLAJEFF-HXUWFJFHSA-N 499.455 5.694 30 1 JKEF CCCCCCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCC[N+](C)(C)C)o1 73240855 AVWKCJNQKKTENE-UHFFFAOYSA-N 471.728 5.612 30 1 JKEF CCS/C(=N\C1CC(C)(C)NC(C)(C)C1)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1 82052386 CABGZCOSAWEYBR-WCTVFOPTSA-N 483.722 6.124 30 1 JKEF C=C1CCC(=C(C)C)[C@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@@H](CC(C)C)[C@@]3(C)CC[C@@]12O 96085428 LLCSUGKJCVVJBS-LQEBHLGXSA-N 468.590 5.447 30 1 JKEF in-vitro COc1ccc(F)cc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176381 ZSWFXEJRJWMUOR-NRFANRHFSA-N 450.466 5.005 30 1 JKEF C[C@H](c1ccc2oc3ccccc3c2c1)n1cc[n+](CC(=O)c2ccc(Br)cc2)c1 96915313 ZDSWXVWZFKPKCG-QGZVFWFLSA-N 460.351 5.930 30 1 JKEF CC[C@@H](C1=C(O)O[C@H]2CCCCCC[C@@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 100781629 NEYMAXZOVOFCAA-SGNDLWITSA-N 494.613 5.561 30 1 JKEF CCCCCCCCCCCC[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505037 UDMKFFNSBAZNJY-NYFCLFRPSA-N 499.807 9.195 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@H]1C(=O)c3ccccc3C(=O)[C@@H]12 102058656 CCWSHCYGUGOZRF-JHRPCAKXSA-N 456.582 5.539 30 1 JKEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1F 103212642 PDHXCUDDLRLBAT-UHFFFAOYSA-N 462.243 5.355 30 1 JKEF CC1=C(O)C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C 103558089 GAECCODNECFMOD-MSRONOKSSA-N 470.694 7.328 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCCCCCCCCCC 111345090 WRXZZORBTUGCDV-JHOUSYSJSA-N 464.907 12.831 30 1 JKEF CCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCCCC(C)C)OC(=O)[C@H](C)NC=O 137978620 LRDWQJMXGXVRRG-ZJZGAYNASA-N 453.664 5.712 30 1 JKEF CCC/C=C/CCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC 215510273 LFEYRTZGCKOXLQ-RQOFJCAHSA-N 460.875 12.671 30 1 JKEF CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(=O)CCCC 238731428 FJTRXLCXEVTOSC-UHFFFAOYSA-N 478.802 9.876 30 1 JKEF CC1(C)CC[C@@]23CC[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)CC[C@H](O)[C@@](C)(C=O)[C@H]6CC[C@]54C)(OC2=O)[C@@H]3C1 238781337 WOLZRHITEDKFBJ-XYOGQMIGSA-N 470.694 6.087 30 1 JKEF CC(=O)O[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@@H]1CC[C@H](C)C(=O)O1 261517200 DIXPXGJACWFTMI-KXCQKKGUSA-N 456.623 5.408 30 1 JKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(OC)c(OC)c1 299821753 GLCZZYKAGAOLRE-NYDPIBSWSA-N 459.671 7.312 30 1 JKEF Fc1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c1F 586976230 MROHIVHSLDJGKR-UHFFFAOYSA-N 461.697 6.370 30 1 JKEF C[C@@H](c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130517 SXXZXBAAYFBIHV-BYPYZUCNSA-N 493.608 6.679 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)c1cc(Br)ccc1-2 587884084 CLVQTAFGAGWZFN-UHFFFAOYSA-N 499.191 5.678 30 1 JKEF CCCCCCCCCCCCC[C@]1(c2ccccc2)NCCc2cccc(-c3ccccc3)c21 962667042 UXVKKQXCQSFRFA-UUWRZZSWSA-N 467.741 9.444 30 1 JKEF CCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O 1772614487 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C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)C[C@@](C)(C(=O)O)C[C@@H]1CC3)C(C)C 2356787249 UGPZTQMEPPUALH-BPRDVUISSA-N 456.711 7.400 30 1 JKEF CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]24C)[C@@H]3C1 263591883 WBMXMSJTGDKFQT-KBVKUZRLSA-N 470.694 5.896 30 3 JKEF O=C1/C(=C/c2cccnc2)[C@@H](n2cccc2)c2c(Br)sc(Br)c21 1864354 IERTUMHWBBOQKJ-BMGYJQCNSA-N 450.155 5.339 30 1 JKEF C=C(C)[C@@H]1[C@H](c2cc(CCNC)ccc2OC)C=C(C)C[C@H]1c1cc(CCNC)ccc1OC 13412126 WNNFFTZIDCFIRU-FEVNIDIWSA-N 462.678 5.637 30 1 JKEF biogenic COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1 13559850 ZPKGDYKWVKCDJQ-UHFFFAOYSA-N 466.969 5.241 30 1 JKEF O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(-c2ccncc2)c1)C(F)(F)F 28862751 YFFIVCWTZADPKX-FQEVSTJZSA-N 488.403 5.915 30 1 JKEF CN(C)c1ccc(C(/C=C2/C=C(c3ccccc3)C=C(c3ccccc3)O2)=C2C=CC(=[N+](C)C)C=C2)cc1 33907169 IQCWBJTXDDGDME-IVQJCJPDSA-N 497.662 7.384 30 1 JKEF 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30 1 JKEF C=CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587681889 YFGNLOOLBJUBKG-WYRIXSBYSA-N 455.165 5.539 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cc(-c3ccccc3O)n[nH]2)c1 587882321 UTHLOUVFPCPXMU-UHFFFAOYSA-N 476.363 5.467 30 1 JKEF Cc1oc2cc(O)ccc2c(=O)c1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883653 RCZLNKCTBPAPFW-UHFFFAOYSA-N 492.358 5.491 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587960590 PZWOTRFZRYLSIP-MDZDMXLPSA-N 496.677 10.471 30 1 JKEF COc1cc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@H]4C(C)(C)CCC[C@@]43C)[nH]c2cc1Cl 587963351 TUAAAKAOFHNBFC-FEQLVLNUSA-N 457.058 7.162 30 1 JKEF CCCCCCCOc1ccc([C@]2(CCCC(=O)OCC)NCCc3c(C)ccnc32)cc1 963070991 IMJYMOVZNBHXNK-NDEPHWFRSA-N 452.639 5.862 30 1 JKEF CCOc1ccc2c(c1)Oc1cc(O)ccc1[C@]21c2ccccc2C(=O)N1/N=C/c1ccc(O)cc1 1772583659 BKRSBMUIVOZNPW-JPVVPILDSA-N 478.504 5.384 30 1 JKEF CC1=C[C@@]2(C[C@H]([C@H]3CC[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)C(=O)C=C[C@@]67C[C@@]57CC[C@]34C)CO2)OC1=O 1857633590 QITDXYKBXVUNJM-YCVAMAINSA-N 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COc1ccccc1[C@]1(c2ccc(C)cc2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199790 YXUWYEXKMVKMEA-CDZUIXILSA-N 458.605 6.727 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 963206314 OSAKDMYLSJHMIT-LOYHVIPDSA-N 459.549 6.204 30 1 JKEF COc1c2occc2c(OC)c2c(=O)c(-c3cc(-c4ccc(F)cc4)c(C#N)c(N)n3)c(C)oc12 1772583448 NLHYRLRQFAKAFM-UHFFFAOYSA-N 471.444 5.187 30 1 JKEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cc(C#N)cc(C#N)c2)[C@H]1c1cccs1 1857587697 WTNSNPVQWJXQOB-BJKOFHAPSA-N 454.555 5.067 30 1 JKEF COc1cccc(C(=O)O[C@H]2[C@@H](C)C[C@]3(O)C(=O)C(C)=C[C@@H]4[C@H](CCC(C)=C[C@@H]23)C4(C)C)c1 1857763592 ATOSKBDYVISVPT-DZKVKJMASA-N 452.591 5.135 30 1 JKEF C[C@@H]1CC[C@@]23CC[C@]4(C)[C@]5(C)CC[C@@H]6[C@](C)(C=O)[C@H](O)CC[C@]6(C)[C@@H]5CC(=O)[C@@]4(OC2)[C@@H]3[C@@H]1C 2356386545 MOYDVGLXQLCTIR-RBYMWHBQSA-N 470.694 5.596 30 1 JKEF CCCCCCC=CCCCC[C@H](CCN)[C@H](CC1(c2ccccc2)CCCC1)[C@@H](C(=O)O)[C@H](C)O 2356411967 DBVWVYJTXUHIGU-OEKFVFTMSA-N 499.780 7.638 30 1 JKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]([C@@H]4O[C@@H]4[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@H]2C1 2356442221 SWWNLFSRGHADGZ-LEZUDQBFSA-N 456.711 6.415 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356446508 LMYPELNHMFOXLX-LUHYHIEVSA-N 468.766 8.762 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]34C)[C@H]12 2356463354 XQRXLYFCINEZCS-INXMJKJFSA-N 456.755 7.386 30 1 JKEF C=C(CC(=O)OC)C(=O)C[C@]1(C)[C@H](C)[C@H](O)[C@H](OC(=O)C=Cc2ccccc2)[C@]2(C)C(C)=CCC[C@H]12 2356496229 GNIIZEDYOFXUJV-FRWZFCLRSA-N 494.628 5.070 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356538674 MYNVTABAVQTEMV-XVCZCDOQSA-N 456.711 6.178 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 2356624985 WILYOMHWBQTVAP-IPZALZISSA-N 454.695 7.010 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@H](C(C)C)CC[C@@]4(C(=O)OC)CC[C@@]32C)[C@@]1(C)CCC#N 2356708536 SSMJLECJBRBDME-SSHRUUEGSA-N 467.738 7.957 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]([C@@H](C)COc4ccc(C(C)(C)O)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 26752799 SBQPQSBIPUQYGR-AFDYLVAWSA-N 480.689 6.070 30 1 JKEF C=CCN(CCC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F 28330482 VOENYQMXRKRHHL-UHFFFAOYSA-N 458.764 7.264 30 1 JKEF N#Cc1ncc(C2=CC[C@@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 28650291 JRLCWYOCLPIHDA-GOSISDBHSA-N 474.005 5.373 30 1 JKEF CCCCCCCCCCOc1ccc(OCC(=O)COCc2ccc(C(=O)O)cc2)cc1 36144251 PYQGDAJQRYOXQV-UHFFFAOYSA-N 456.579 6.069 30 1 JKEF CCCCCCCNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 43059805 PXFWCGNWAXZVFY-UHFFFAOYSA-N 460.110 5.258 30 1 JKEF COc1cc(CO/N=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc(OC)c1OC 58602714 IGSRQHRUTSWWGW-HPNDGRJYSA-N 472.324 5.533 30 1 JKEF CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1Br)N[C@@H]2c1ccccc1Br 71318927 YCFZBKCAONUMQO-OBMJPTGESA-N 478.228 6.016 30 1 JKEF COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 82155369 QFKMWXBKCXQYNT-SCCLZRITSA-N 490.552 5.805 30 1 JKEF CCOS(=O)(=O)/C=C/c1ccc(OCCCCNc2nc(-c3ccccc3)c(C)s2)cc1 84730708 UTBPNWMZDCJGDX-OBGWFSINSA-N 472.632 5.727 30 1 JKEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C\[C@@H]3[C@H](CC[C@]2(C)O1)C3(C)C 85800818 VJQQQMJLGGRJCG-YZAIECCNSA-N 462.718 7.983 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCCCC 85831314 DUCBDPSSCKLKQI-FIRIVFDPSA-N 468.851 10.281 30 1 JKEF endogenous,in-man CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@]21C 96286557 VOUDTVRGPAGHGA-ADJUOUOJSA-N 466.574 5.350 30 1 JKEF O=C(O)COc1ccc(/C=C2/S/C(=N\c3ccccc3Cl)N(c3ccccc3Cl)C2=O)cc1 98085416 KJBAPJRGUNTGOX-CIFGJUBISA-N 499.375 6.265 30 1 JKEF CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)CCC)c2)=C(O)O1 100887985 VWDQEADCVMXSAN-CUBQBAPOSA-N 499.673 6.263 30 1 JKEF COc1ccc(CO/C(O)=C2/C(C)=NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2Br)cc1 103634915 WUDFMKVCDZRQBU-KJHJVXMBSA-N 482.374 6.009 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 104077290 BJRBYFFOGODKQN-NLQXVLKDSA-N 479.960 6.224 30 1 JKEF CC(C)=CCC[C@](C)(O)[C@@H]1CC2=C(O1)[C@](C)(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C)C)C2=O 146765869 VYYRFVUZZLMBPA-QOTGBRPGSA-N 498.704 6.609 30 1 JKEF CC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)Nc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 169302561 MBSYVNQGFGCEGV-BDVCAQFBSA-N 465.565 6.010 30 1 JKEF COC1=C(C(=O)CC(C)C)[C@@H](c2ccccc2OC)N(c2ccc(-c3ccc(C)s3)cc2)C1=O 169695821 MTUCAQBDKAYILG-AREMUKBSSA-N 475.610 6.336 30 1 JKEF Cc1cc2c(nc1C)CCCCN2C[C@H](C)ON=C[C@@H](C)[C@@H](OCc1ccccc1)C(C)C 254046320 POMNSWMVFMKXAI-IWHLBADBSA-N 451.655 6.110 30 1 JKEF C=C(CO)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257449668 IWHXWHSHOQNMNL-AAINLPOESA-N 460.743 6.358 30 1 JKEF endogenous,in-man CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)C(F)(F)C1 587131782 CMKBYBXSXYCFLI-SNVBAGLBSA-N 459.337 5.570 30 1 JKEF O=Cc1ccc(-c2cc(F)ccc2-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)cc1 587157688 DILDSROZILLQHY-UHFFFAOYSA-N 452.329 6.886 30 1 JKEF N/N=C(\c1ccccc1)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333912 JAJDSQLTWLSDCJ-WEHJJRNYSA-N 452.485 5.149 30 1 JKEF N#CCc1ccc([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587613833 QSVQOMYTFPHOGD-JYFHCDHNSA-N 473.937 6.079 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccccc1C[C@@H](Cc1ccccc1Br)C(=O)O 587901393 APMXXJIWFCDWNN-NRFANRHFSA-N 483.789 5.997 30 1 JKEF Cc1ccc(/C=C2/SC(=Nc3nc4cc(-c5ccc(Cl)cc5)sc4s3)NC2=O)cc1 653812610 DNWPZCAOOMPEBE-VCHYOVAHSA-N 468.028 6.878 30 1 JKEF COc1ccc2c(c1OC)[C@](C[C@H](C#N)c1ccc(C(C)C)cc1)(c1ccc(F)cc1)N(C)[C@@H](C)C2 962640895 XDWJOXDBHKGZPF-ZQBNOCPASA-N 486.631 6.784 30 1 JKEF CC(C)c1ccc([C@H](C#N)C[C@@]2(c3ccc(F)cc3)NCCc3cccc(-c4ccccc4)c32)cc1 962661125 CBPBIMOMDHCWFE-UVMMSNCQSA-N 474.623 7.703 30 1 JKEF CCc1ccccc1[C@]1(c2cccc(Cl)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194517 NGEGKCVJBIYNDN-IOWSJCHKSA-N 463.024 7.317 30 1 JKEF COc1ccccc1CC[C@]1(c2cccc(Cl)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963195727 VTUOZQHLMNESIX-CDZUIXILSA-N 493.050 7.348 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1-c1cnn(C)c1 1772642830 VFLHZSJCYSBNHY-XMMPIXPASA-N 493.489 5.454 30 1 JKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccccc4OCC)nc3c2)cc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c2ccccc2C2=C1CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2 2356688440 AFQMSDLZCIJZND-OXYPMYLPSA-N 450.707 9.158 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)C[C@H](O)[C@]23C)[C@]1(C)CCC(=O)O 2356728375 HPGYGBFTSAORFN-XGBNMRBGSA-N 486.693 6.775 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]3(O)C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C 13338927 FCVHQYZUEPQNJU-DSDIRIMHSA-N 486.693 5.528 30 1 JKEF in-man COc1ccc([C@](C#N)(CC#CCNCc2c3ccccc3cc3ccccc23)C(C)C)cc1OC 13556968 CRYJVGGWOYROFU-YTTGMZPUSA-N 476.620 6.611 30 1 JKEF CCN(CC)COc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1 36185070 OQJHPFQMCCYJRI-BGABXYSRSA-N 467.491 6.183 30 1 JKEF Cc1ccc(CS(=O)(=O)/C(=C/c2ccc(Br)cc2)C(=O)c2ccc(Cl)cc2)cc1 64531786 HRPMJIRUXNRNKQ-HYARGMPZSA-N 489.818 6.250 30 1 JKEF CCC#CCOC(=O)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(C)C 82070377 HWELYLINKRDIHX-QGZVFWFLSA-N 490.400 5.090 30 1 JKEF N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CC[C@@H]3CC(=O)O)no2)c1 84653858 HHVPFOZVFPAJBT-CYBMUJFWSA-N 468.391 5.091 30 1 JKEF C=C[C@@](C)(/C=C/[C@@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC[C@H](C)C1=CC(C)(C)[C@@H](C)CC1 85595276 IBJRNORNAWSUOG-OQHUYRKKSA-N 466.838 11.135 30 1 JKEF CCCCCCCCCCCCC[C@@H](O)CC(=O)CCCCCCCCC(=O)CCCCCC 85857555 HSHLLVSTJKVUJS-SSEXGKCCSA-N 480.818 9.668 30 1 JKEF C/C(=N\OCc1ccc(C2CCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1 95592070 PFGNHNIYZIZTRN-OCSSWDANSA-N 462.512 5.868 30 1 JKEF COCc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 96176806 PJVPIVLODZGZQK-XMMPIXPASA-N 461.583 5.995 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@H]3[C@]4(C)CC[C@H]([C@H](C)CC/C=C(\C)CO)[C@@]4(C)CC[C@]34C[C@]4(CCC(=O)OC)[C@H]12 96903596 LSBCUXSKJRJJJU-PXERRMOCSA-N 498.704 6.005 30 1 JKEF O=C1Nc2ccc(F)cc2/C1=N/c1ccc(Cc2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1 103180338 IPZXZUNSIFVZME-UHFFFAOYSA-N 492.485 5.701 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 104007680 VEPFGAFCHJIORB-DUPNSYFUSA-N 451.906 5.444 30 1 JKEF C=CCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1NC(=O)C=C 137890607 DDQQLDVFRBXYBU-UHFFFAOYSA-N 457.303 5.354 30 1 JKEF C=C(C)[C@H](O)CC/C(=C\CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O)C(=O)O 144064028 ORYKFAZUHJGRGA-ZVDKNFEYSA-N 472.578 5.520 30 1 JKEF N#Cc1ccc(CNCc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)cn1 145483413 WAFIZHQKVZGLEL-DEOSSOPVSA-N 454.555 5.558 30 1 JKEF CC1=NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H](c2ccc(C)o2)[C@H]1C(=O)OC[C@@H]1CCCO1 169688118 BFMYSDAILMGSRT-IHJBEOSKSA-N 465.521 5.024 30 1 JKEF CC1=C[C@@H]2[C@H](C(C)C)C[C@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)[C@H]21 195366827 PDQHAJKBOILQIS-PBQDWGFISA-N 472.054 5.541 30 1 JKEF Clc1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2cn1 586976981 SKKMFQAZTMDFBF-UHFFFAOYSA-N 461.150 6.140 30 1 JKEF N#Cc1nc2nc(-c3c4c(nc5ccccc35)/C(=C/c3ccc(Cl)cc3)CC4)[nH]c2nc1C#N 587074571 BGBFVFAYSMZJKY-RVDMUPIBSA-N 459.900 5.452 30 1 JKEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587190653 MGKYJQXHGCYQFB-CQSZACIVSA-N 452.923 5.029 30 1 JKEF CCCCCCCCOc1cc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2cc1Br 587254261 QJLUGRYCOLZCAO-UHFFFAOYSA-N 450.377 5.070 30 1 JKEF N#CC1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587326008 JDSQPUOGXXYKEH-YXKBGSERSA-N 496.365 6.971 30 1 JKEF Cc1cc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1CC(F)(F)F 587330767 OZQLEIQIRAKMHU-VWNXMTODSA-N 472.438 5.680 30 1 JKEF CCCCCCCCCCCCC[C@@H]1C(=O)C(OC)=CC(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587404810 ZRJAXCRVDUYGNY-KPURRNSFSA-N 483.649 6.281 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(C(=O)O)cc2[nH]1 587959335 LPKWOCMOAJMOMG-KTKRTIGZSA-N 454.699 9.011 30 1 JKEF N#CCCCCCC[C@@]1(c2ccc(Cl)nc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948025 DADSNSMQYYTIPJ-VWLOTQADSA-N 491.985 6.513 30 1 JKEF CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)Cc2ccccc2)c1O 1772605087 FRHJGBXHZJYESM-QGZVFWFLSA-N 494.584 5.375 30 1 JKEF Cc1oc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)c(C#N)c1C 1772609144 OJAIRGWNDQGOLB-JLHYYAGUSA-N 491.576 6.613 30 1 JKEF CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2cccc(C#N)c2)cc1 1857613500 GUEPBKYONBVIJF-UHFFFAOYSA-N 493.390 7.801 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1cccc(OC)c1)=C1C(=O)O[C@H](CO)C1=O 1857624424 JJTRQPFRSASSFK-AREMUKBSSA-N 487.681 6.007 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 2356341574 RVIXKRWQTPLKTC-UHKCKZGUSA-N 450.619 6.396 30 1 JKEF C=C(C)[C@H](Cc1cc(OC)c(C)cc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c3ccccc3)CCCC2)[C@@H](CC(=O)O)[C@@H]1CCN 2356583051 HMGBZTQXAREMQW-OKCNIUFZSA-N 479.749 8.053 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCCCC#CCCCCCCCCCCC[C@H](O)C#CC#COC 2356618266 KVCCHAWNHTWQNF-SAIUNTKASA-N 494.760 7.314 30 1 JKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C 2356633168 ZZYMHGCHGDEWKR-LFRVNHRISA-N 456.711 6.319 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C)[C@@H]1CC3=O)[C@@H](C)C(=O)OC 2356636336 DVWMQGAGJCMGQF-PRGPUVEOSA-N 484.677 5.456 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@@H](CO)[C@@]34C)[C@H]12 2356666109 RKMUCNGZSACLLA-DMNRDPCCSA-N 472.710 5.918 30 1 JKEF C=C1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(C(=O)O)CC[C@]23C)C1(C)C 2356759216 SFPUEIBAFNRBBA-BHICWFEBSA-N 452.723 8.429 30 1 JKEF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC(c2ccccc2C(F)(F)F)=NO1 38146676 XEHAYWHIWSWCKS-MRXNPFEDSA-N 484.318 5.552 30 3 JKEF COc1cc(CCCN(CCc2ccc(F)cc2)/C(S)=N/CCc2ccccc2)ccc1O 13487703 AJBARFZYBCMZJF-UHFFFAOYSA-N 466.622 5.546 30 1 JKEF CCCCCCCCCC[C@@H](CCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO)c1ccccc1 34799949 OCHMPNZTCHTERN-OIKPOIBNSA-N 474.682 6.861 30 1 JKEF CCCCCCCCCCCCCC[C@H]1CO[C@H](COC(=O)CCCCC[n+]2ccsc2)C1 43366040 ANXWNDVKXKVIJB-SXOMAYOGSA-N 480.779 7.636 30 1 JKEF CCCCCCCCC(=O)OC(CC1CC[N+]2(CCCC2)CC1)CC1CC[N+]2(CCCC2)CC1 43574650 VUHKNHCAUCEHQR-UHFFFAOYSA-N 476.790 6.470 30 1 JKEF CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2cccc(C(F)(F)F)c2)c1 66074983 IHVBDSVTYYENPB-UHFFFAOYSA-N 450.504 6.225 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)[C@H]4C[C@]3(C)[C@@H](C[C@]21C)O4 85511322 NGWKGSCSHDHHAJ-MELPGGPQSA-N 484.677 5.400 30 1 JKEF endogenous,in-man N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccccc1Oc1ccncc1 95585011 BULXBWXTNGRDPR-UHFFFAOYSA-N 484.946 5.449 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)NCC(C)(C)C[N+](C)(C)Cc1ccccc1 96906266 XSNZFRAJGAROMM-UHFFFAOYSA-O 487.837 8.667 30 1 JKEF CC1=C2[C@H]3OC(=O)[C@@]4(C[C@H](c5cc(F)cc(F)c5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906676 GZFRNJCKIINSGZ-GIVBBRGKSA-N 477.507 5.384 30 1 JKEF C=CCn1c(=O)c([C@H]2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(Cl)ccc21 98082726 BISTXFPOPQLRTC-QHCPKHFHSA-N 497.934 5.295 30 1 JKEF CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](/C=C/c2ccccc2)c2ccccc2)=C(O)O1 100785383 NJTVKFJBIWUCJX-RRMDJAFDSA-N 452.594 7.414 30 1 JKEF C=C(C(=O)OCC)[C@@H](C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] 103218153 IJLPFYAWLBQCEY-GFCCVEGCSA-N 487.814 5.724 30 1 JKEF O=C(/C=C/c1ccc(/C=N/c2cccc(Cl)c2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O 103224745 BBNQEOCANUEIQA-YUVCGMHUSA-N 475.931 6.762 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1coc2ccccc2c1=O 103541397 NSNJQLCHKUDJLZ-JKWHIMETSA-N 499.563 5.957 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 104096985 JFYUUHHMGUVFHE-DJWDZYEMSA-N 497.613 5.929 30 1 JKEF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccc(C#N)cc2)cc1 199713574 PZWYCDUMZFEBBK-AREMUKBSSA-N 478.552 5.516 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H](C)CO 257407903 DORYBRJUQRCUAR-YRDHQSCOSA-N 456.755 7.842 30 1 JKEF endogenous,in-man CCOC(=O)c1cc(Br)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586911841 MPSKBPDBFBSPFA-NRFANRHFSA-N 477.399 5.152 30 1 JKEF C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2nc(C#N)c(C#N)nc2[nH]1 587053056 ALDGBACZYNVRKH-NSHDSACASA-N 451.273 5.335 30 1 JKEF N#Cc1nc(Cl)cc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c12 587111025 IAEDKQDISMYVEZ-UHFFFAOYSA-N 466.772 6.855 30 1 JKEF N#Cc1cccc(C[C@@]2(c3ccc(Cl)nc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587551600 HKNXOCVZDRBVCM-SQHAQQRYSA-N 468.896 5.412 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604354 VPTCYKVGGIOCNG-XTEPFMGCSA-N 466.662 8.594 30 1 JKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OCCCC 587795065 QFOYFMWOBPTSSK-WNSKOXEYSA-N 462.403 6.128 30 1 JKEF CSC1=N/C(=C/c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)C(=O)S1 587898103 CEVBPRYMKNRRQJ-YBFXNURJSA-N 475.422 5.037 30 1 JKEF CCCCCCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O 1857536221 ARGQFVTUBUBLMT-KXZZPGAFSA-N 471.638 6.677 30 1 JKEF COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C/c1cc2ccccc2nc1Oc1ccccc1 1857759309 JTKKRNFETTYIKP-WXUKJITCSA-N 467.521 6.349 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C(C)C)cc4)cn3c2)cc1 1911574243 ZIYKWUQUNUTTOW-VWLOTQADSA-N 452.554 6.285 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356413835 BDDGVJIUYXJSOQ-XZCXEWCHSA-N 454.783 9.069 30 1 JKEF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@@]12C 2356449031 YEBUSFMLGJIWGK-WEDLWZLBSA-N 480.689 6.673 30 1 JKEF CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356555489 XGSHQWYQKZOXMY-RSXGOPAZSA-N 492.688 5.357 30 1 JKEF C=CC(=C)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(COC(=O)C=Cc3ccc(OC)cc3)CCC[C@]21C 2356577845 UMLDOSNQGZWGBQ-XPAXWWAUSA-N 466.662 6.748 30 1 JKEF C=C1CC[C@]2(C)C(C)(C)[C@H](OC(=O)C(C)=CC)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 2356629548 IOPRWFZXNNJKTN-IORAELEFSA-N 478.629 6.849 30 1 JKEF C=C[C@](C)(CCC=C(C)CCC[C@@H](C)C(=O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 2356677217 KXTOXZSIGCDGHF-NUJSINJASA-N 486.649 5.860 30 1 JKEF CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@](C)(O)C(C)(C)[C@H]1CC3=O 2356689067 XDZBZZZZFVEVDG-DSTNBTPYSA-N 456.755 8.128 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=NO)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)O 2356708251 HQRDPIWOOJDSNU-VCIUWHFDSA-N 469.710 7.869 30 1 JKEF C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@@H]2C(C)=CC[C@H](C(=C)C)[C@]2(C)CCC(=O)O)[C@@]1(C)CCC(=O)OCC 2356710934 ZLSDLEGKMGQSFU-SFNUNVDXSA-N 498.748 8.304 30 1 JKEF C=C(C)[C@@H]1CC[C@H](C)[C@]2(C[C@]3(C)C(=C(C)C(=O)[C@H](C(=O)OC)[C@@H]3C)O2)[C@]1(C)CCC(=O)OC 2356760348 CQNDORIWDISGFS-HSMISYEJSA-N 460.611 5.016 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5C[C@@H]6C[C@@H]7CC[C@H](O)C[C@@H]7[C@]6(CC3)[C@@]5(C)N4)=CC(C)=C2C1 2356776380 GYROTCDWCFOQMH-HSSAQRPASA-N 475.761 7.494 30 1 JKEF COc1ccc(/C=N/n2c(C)nc3c4ccccc4nc-3c2O)cc1CN1CCCC(C)(C)C1 13638863 YLNOVHWOLCXPEK-RWPZCVJISA-N 457.578 5.063 30 1 JKEF C=CC(C)(C)c1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O 15216701 ACPQNZRBESJWHB-UHFFFAOYSA-N 474.597 7.058 30 1 JKEF biogenic CCCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27096095 NUDVBDVEVKZRKI-QXPQEDMOSA-N 463.792 6.518 30 1 JKEF COc1ccc(CCN[C@H]2CCC[C@H]([C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC 27519632 DUNPNGZZOYBONZ-SSLSWHBASA-N 480.649 5.529 30 1 JKEF CO[C@]1(C#CC(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CN2CCC1CC2 28566698 LTTDHGFPRZVXKM-JOCHJYFZSA-N 483.452 5.074 30 1 JKEF CCCCCCCCCCCCCCCc1cccc(O)c1CSc1nc2cc(OC)ccc2[nH]1 36126968 UVLGLYJPLOSDFD-UHFFFAOYSA-N 496.761 9.203 30 1 JKEF CCCCCCCCCCCCc1ccccc1C(SCCCC(=O)O)SCCCC(=O)O 36189929 LRGJBPUUPFFZRB-UHFFFAOYSA-N 496.779 8.345 30 1 JKEF Cn1cncc1[C@](O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3F)c2o1 40409228 OQOGBHWUNRAOOD-AREMUKBSSA-N 468.444 5.036 30 1 JKEF CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@](O)(C(=O)OC)C[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 40877415 JMZDYHRDCBFTBL-NQHMRYOESA-N 470.694 6.133 30 1 JKEF C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2CCF)cc1)C(F)(F)F 64549657 CCRNRHWCUIODMV-HSZRJFAPSA-N 477.479 5.340 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OC[C@@H](NC(C)=O)C(=O)O 73372431 MJNWFXZXFFCRAO-HXUWFJFHSA-N 451.541 5.191 30 1 JKEF CC(C)Sc1sc(C(=O)NCc2cccc3ccccc23)c(-c2ccc(Cl)cc2)c1C#N 103301069 OXOCWLJFPVHCBU-UHFFFAOYSA-N 477.054 7.524 30 1 JKEF C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C\[C@@H](O)C1)N(CCc1c[nH]c4ccccc14)C3=O)C2(C)C 169363723 ABTDHHPHHKFQBT-BLKBONNMSA-N 458.646 6.091 30 1 JKEF N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)nc1 201224767 KXYNWEKMOVPIGP-UHFFFAOYSA-N 451.492 5.477 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC 238763019 XTHKXBHMEMIFBA-WJOKGBTCSA-N 496.861 10.727 30 1 JKEF C=C(C)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](OC)O1 255257197 OXVFHOLNIYZIRR-PNSVCQISSA-N 484.721 6.475 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344114 FRBMTKSKDGHHAT-PVTPYKNESA-N 487.571 6.667 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(OC)=CC(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587404045 UDXSYPLLPLYNKN-DCFHFQCYSA-N 455.595 5.500 30 1 JKEF C[C@]1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587503798 ZFLUFNBASNSGPM-INIZCTEOSA-N 462.352 6.538 30 1 JKEF Cc1c(-c2ccc(Br)cc2C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626636 YEENLEGDSBBNHH-UHFFFAOYSA-N 490.163 7.962 30 1 JKEF C=CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587675860 DHTAGFJIFQHNGI-WLRWDXFRSA-N 455.165 5.539 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)/C(=C1\Nc3ccccc3C1=O)Nc1ccccc12 587790121 FMKZYEINFCZMJX-JAORZGELSA-N 476.349 5.312 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Br)c(C)c2[nH]1 587963152 OWQXDNITZNUQRQ-HHZLVXLISA-N 485.510 7.570 30 1 JKEF COc1cccc([C@]2(c3ccc(C#N)cc3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1 962643012 OVXBGQIEHMYYBK-QLWXXVCSSA-N 471.604 5.606 30 1 JKEF CCCN1[C@H](C)Cc2ccccc2[C@]1(C[C@@H](C#N)c1c(F)cccc1Cl)c1ccc(Cl)cc1 963226268 HIGHNNSHMQXJFL-FXEKFNFISA-N 481.442 7.730 30 1 JKEF CCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4C3COC3)cc2C(F)(F)F)CC1 1772645533 NQFGXCSYVWGZII-UHFFFAOYSA-N 499.537 5.061 30 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C=C(CCC=C(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]1CC=C(C)CC1 2356430181 HYJZKCOWAKHVCB-OJMYRGQXSA-N 484.897 12.261 30 1 JKEF CC(=CC(=O)[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CCC(=O)C(C)(C)[C@@]1(O)CC3)C(C)(C)O 2356529602 MRQHSVZGPFMNOJ-NDPZZELRSA-N 470.694 5.952 30 1 JKEF CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)C3=CC[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C(C)(C)[C@H]12 2356659496 GENUPFGLSDVCSZ-CBFRQFGDSA-N 452.591 5.210 30 1 JKEF C=CC(C)(C)c1ccc2[nH]c3c(c2c1)C[C@@H]1CC[C@@H]2C4=CC(=O)[C@H]5O[C@@]4(CC[C@]2(C)[C@]31C)OC5(C)C 2356717073 GKYRSDPAEHYGMZ-IEARSOFKSA-N 485.668 6.671 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=NCCC(C)C)C=C(NCCC(C)C)C1=O 2356803785 XKSITPSJHORSIH-IBKATHDBSA-N 482.753 7.577 30 1 JKEF O=C(/C=C/c1ccc(O)cc1)c1ccc(/N=C2\C(=O)c3ccccc3C(O)=C2N2CCCCC2)cc1 13483059 NTPXEILLUVKSHB-IAOTVVQISA-N 478.548 5.970 30 1 JKEF N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(F)c(F)c(F)c(F)c1F 13802081 SFINWUNHLAYVIS-ZDUSSCGKSA-N 458.858 5.406 30 1 JKEF C=CCc1ccc(O[C@]2(C)CCC[C@]3(C)CC[C@@H](C(C)(C)O)C[C@H]32)c(-c2ccc(O)c(CC=C)c2)c1 15206192 NGAOCYWZXSGXOS-GMWCSNPESA-N 488.712 8.031 30 1 JKEF biogenic C/C(=N\OCCF)[C@@H](Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O 28702652 JOEZILCXUGREHZ-IIPRTONHSA-N 472.488 5.016 30 1 JKEF Cc1cc(F)ccc1[C@@H]1CNCCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 33972839 MINXROHIKJGKPW-IBGZPJMESA-N 477.424 5.370 30 1 JKEF Cc1c2ccccc2c(-c2cc(-c3cccc(C#N)n3)nc(-c3cccc(C#N)n3)c2)c2ccccc12 35654137 FSRTYJWLKJVVHV-UHFFFAOYSA-N 473.539 7.231 30 1 JKEF C#Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Br)cc2)n2ncnc2N3C)cc1 45303326 DHPJTVAVWJRWKL-AOYPEHQESA-N 495.380 5.606 30 1 JKEF O=S(=O)(/N=C(O)/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)c1cccs1 45334582 UQEWWXSQAINMCT-VQHVLOKHSA-N 491.421 6.417 30 1 JKEF CCCCCCC[C@@H]1C[C@H](CC(=O)Nc2ccnc3ccc(OC)cc23)CN1C(=O)OC(C)(C)C 49605298 NSHRPVHEJZVSHR-NHCUHLMSSA-N 483.653 6.558 30 1 JKEF O=c1cc(/C=N\c2ccc(O)cc2)c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2o1 73140527 FIYTTXUIFCPSER-MNBJERMJSA-N 477.516 6.407 30 1 JKEF N#Cc1cncc(Oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2Cl)c1 95592374 HYZYVEZIXMCICK-UHFFFAOYSA-N 489.167 6.160 30 1 JKEF CC(C)(C)c1n[nH]c2c1[C@H](c1ccccc1OCC#N)N(c1ccc(-c3ccsc3)cc1)C2=O 96177181 YBJLWRFYSBDGMC-DEOSSOPVSA-N 468.582 6.088 30 1 JKEF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H](C#N)c3ccc(Br)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23O4 101506299 PYZUEJMPLJDROW-BFJFTBSMSA-N 462.384 5.307 30 1 JKEF Cc1ccc(/N=C/c2ccc(/C=C/C(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1 103237444 IFMDTMCSRBOYMW-ZDTFZVEHSA-N 455.513 6.417 30 1 JKEF CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H](c2cc3c(cc2Cl)OCO3)/C1=C(\O)OCC(C)C 103895267 OMBVIYMTHVVLSZ-KIOXCCFBSA-N 493.987 6.470 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 103993575 UAGIWVSZQMVYQX-HXTJDARSSA-N 478.383 5.561 30 1 JKEF Cc1c[nH]c2cc(/C=C\C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)ccc12 206864789 AOBUWKZFUUZSHA-WDZFZDKYSA-N 480.656 5.527 30 1 JKEF C=CC[C@H]1c2ccc(F)cc2CC[C@@H]1NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 299847927 ZIYDLWAHMHYRTG-YDNHHRFVSA-N 470.654 5.175 30 1 JKEF CCCCCCCCOc1cc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2cc1Br 587151018 OKHDRVUGTBQXQZ-UHFFFAOYSA-N 494.361 6.691 30 1 JKEF CCCCCCCCOc1cc2nc(CCc3ccc(C)c(N)c3)[nH]c2cc1Br 587250977 VMZXNEHBYVCWOO-UHFFFAOYSA-N 458.444 6.741 30 1 JKEF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc4[nH]c(-c5ccc(C#N)cc5)nc4c1)[C@@H](C2)C3=O 587437508 GFFMDTHCBKMBRD-QXNWPYRLSA-N 483.527 5.801 30 1 JKEF Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(Cl)cc1 587551817 KGSCWENQNYSDDL-LBNVMWSVSA-N 484.939 6.224 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](/C(Cl)=N/Nc2ccc(Br)cc2)N1 587680545 OTXXHUZWDLQQSX-CTAGPYKFSA-N 475.587 5.590 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2cccc(C#N)c2)(c2ccc(Cl)nc2)N1 587703874 HRVTYGMALHIYRJ-FATZIPQQSA-N 470.773 5.529 30 1 JKEF CCCCCCCCCCCCCCCC(=O)n1nc(-c2cc(Cl)ccc2Cl)cc1OCC 587859149 RVGSPJXBFNHEHP-UHFFFAOYSA-N 495.535 9.377 30 1 JKEF CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(C#Cc2cc(Cl)ccc2OC)c1C=O 587911804 RZZCPNMGQQLLCF-UHFFFAOYSA-N 477.731 5.230 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(F)(F)F)c1Br 587913692 CJDZOAMQDXVMDU-UHFFFAOYSA-N 468.494 6.292 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(Br)c2[nH]1 587962342 DXYFBSKCVWALEX-WKKYHVCESA-N 471.483 7.262 30 1 JKEF C=CCOc1ccc([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1CC=C 962629475 OMQNFDCDXXGKJN-AZGAKELHSA-N 491.584 5.518 30 1 JKEF CC(C)(C)C[C@@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963182917 RZDMQJPGWDPLRD-JTSKRJEESA-N 450.888 5.509 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc2c(c1)CCN2Cc1ccccc1 963195689 VBWDQOLZLLHYNF-ZWXJPIIXSA-N 455.605 6.462 30 1 JKEF N#Cc1nc(-c2ccc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(C3CCOCC3)c2n1 1772632762 HHCFTRLXJXPYIA-UHFFFAOYSA-N 499.537 5.109 30 1 JKEF CC[C@H]1S/C(=N\N=C\c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N(c2ccc(O)cc2)C1=O 1857585802 KNPBSPLFCIODOC-PXYAKCQQSA-N 489.000 6.442 30 1 JKEF CCCCCCCCn1cc(CN2CCC3(CC2)OCCCO3)c2ccc(OC(C)C)cc21 1857745111 VBEMAQQKYFNJKZ-UHFFFAOYSA-N 456.671 6.518 30 1 JKEF CCCCCCC=CCCC[C@@H]1CC[C@H](C2(c3ccccc3)CCCC2)[C@H](CC(=O)O)[C@@H]1CCN 2356317207 XLMRDMYDIQIEOT-KLFPRNLRSA-N 481.765 8.277 30 1 JKEF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC[C@]12O 2356424925 ZCIRJYYPULPRMB-ZMKXRRKYSA-N 488.709 5.326 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)CC(=O)C(C)(C)C[C@]4(C)C3=CC[C@@H]2[C@@]1(C)CCC(=O)O 2356481137 FRSJVEXCOMVSMA-KMTBWDCASA-N 454.695 7.608 30 1 JKEF CC1=C(C)[C@]2(C[C@H](C)[C@@H]3[C@H](C[C@]4(C)C5=C(CC[C@]34C)[C@]3(C)CC[C@H](O)[C@](C)(C=O)[C@@H]3CC5)O2)OC1=O 2356568393 AIIFPMZCMGTNMA-UFSDQXAKSA-N 496.688 5.900 30 1 JKEF CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@@H]2COC(=O)C2=C(CC(C)C)O1 2356715952 YCFBNOVXGOIKRF-BGOLNKOXSA-N 458.576 7.332 30 1 JKEF CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@H](CCC[C@@]2(C)C[C@@H](CC=C(C)C)OC(C)=O)[C@]2(C)C=CC(=O)[C@H](C)[C@H]12 2356717093 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1 JKEF CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC 86000373 MLZRWTUVYZCXQG-UHFFFAOYSA-N 450.792 10.307 30 1 JKEF endogenous,in-man C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1 95589975 JEELLCNUPDNAEM-RUZDIDTESA-N 483.700 6.661 30 1 JKEF N#C[C@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1c1nc(-c2ccccc2)cs1 95663913 VVQLGYWMKNKHCO-GMQQYTKMSA-N 465.553 5.206 30 1 JKEF COc1ccc([C@@H]2CC(=NOC(=O)c3ccc(Cl)cc3)C[C@@H](c3ccc(OC)cc3)N2C)cc1 96931389 ZZEGKKJMSNZNSA-UIOOFZCWSA-N 478.976 6.078 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1 101931023 FPFQPHPOJZNFKN-RLFUDAJBSA-N 491.584 5.868 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)o1 103543046 PXVPWOOFEROUTC-WVAYUJLMSA-N 455.938 5.633 30 1 JKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(C)cc1 103544754 BFGNZTWQKVWDFR-JZGCXZOLSA-N 461.558 5.395 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C=O)CC[C@]3(C)CC[C@]21C(=O)O 138701547 UXQYYALBQFQJNJ-FUQFICMISA-N 468.678 6.621 30 1 JKEF CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC 147396188 ZXXHEYQNCDMMSZ-BIXSNLIQSA-N 462.803 10.654 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2cc(Cl)ccc2c2ccccc12 169339521 NSYVJXFJMQBPQK-SSEXGKCCSA-N 468.125 8.923 30 1 JKEF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OCC#N 169695310 MMXNRVMVJKJILL-PKTZIBPZSA-N 472.566 5.206 30 1 JKEF C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1cc(C)c2ccccc2n1)c1ccnc2ccc(OC)cc12 205911642 UWWSECCUANQQPO-YVFWCQEHSA-N 465.597 6.117 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 254153364 YUVRHNHDLXYOHO-HHOBFWKRSA-N 453.711 6.698 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1C[C@H]3O)[C@@H](C)C(=O)O 255214140 GVRZLCAYCZTYBS-UXCCZDGHSA-N 472.666 5.159 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 255274278 VXHAOJSMBYBPDB-RQEMVYSMSA-N 482.793 9.152 30 1 JKEF C=C(CC[C@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 255280639 XKWUSRDPCNKMFH-XRYWHACNSA-N 484.765 8.117 30 1 JKEF CSc1sc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919880 IWMHQMMUXWELEK-UHFFFAOYSA-N 479.958 5.739 30 1 JKEF C=C(C)CNC(=S)n1nc(-c2ccc(N(CCCC)CCCC)cc2O)c2ccccc2c1=O 587664507 AVUKFVYLKUTMNK-UHFFFAOYSA-N 478.662 5.474 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(C#Cc4ccccc4)ccc32)N1 587780293 ZWHQVJMIXZFFRO-QUGAMOGWSA-N 461.378 5.497 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cn3cc(Cl)ccc3n2)cc1 587883703 UAYBGHNWQXJSMT-UHFFFAOYSA-N 468.771 5.672 30 1 JKEF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2cc(Cl)nc(C#N)c2[nH]1 587959132 JGQWTBOWZITQCR-WWMAXSSBSA-N 463.069 8.337 30 1 JKEF COc1cc2c(cc1OC)[C@@](c1ccco1)([C@H](F)C#N)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 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CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C(=NO)C[C@@]34C)[C@@H]12 2356347401 HBQJTIRACWIIGL-KBLWONHASA-N 455.727 7.753 30 1 JKEF C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]56CC[C@@](O)(OC5)C(C)(C)[C@@H]6CC[C@@]43C)[C@@H]12 2356392945 UWFTUXFLGQBKBJ-UVRHJYJTSA-N 484.677 5.607 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H]5CC[C@H](C(C)C)[C@]5(C)CC[C@@]4(C)C3=CC(=O)[C@@H]2C1(C)C 2356405549 WUHNYXBCMKFDKV-CSDVNZMKSA-N 482.749 7.775 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H](C(C)=CC(=O)CC(C)C)CC[C@@H]4[C@@H]3C[C@@H](OC(C)=O)[C@H]2C1 2356446247 CFJNUDQPQZQJNE-WFFDEMSRSA-N 498.704 6.600 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C([C@H](O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O 2356507171 QBAAQLPBKJNUHF-HJMMGYLBSA-N 486.693 5.694 30 1 JKEF CCCCCCCCCCCCCCC[C@@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O 2356537041 WYYNBKNXTZIOIR-ZEQRLZLVSA-N 458.636 5.257 30 1 JKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@](C)(C(=O)O)[C@@H]1CC3)C(C)C 2356565548 ZZFKHLIWGPVHIE-AMNORQJRSA-N 456.711 7.400 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H](C(=C)CCC=C(C)C(=O)O)CC[C@]32C)[C@]1(C)CCC(=O)OC 2356587973 FCJMSYBZNPUJID-MGCLLUPBSA-N 484.721 7.748 30 1 JKEF C=C(C)[C@]12CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]1[C@H]1C[C@@H]2OC1=O 2356597259 AXHNQUHNMPYLPR-DJYFJJGVSA-N 452.679 6.748 30 1 JKEF CO[C@]12CCC(=O)C(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@H](C(C)=C[C@H](O)[C@@H]3OC3(C)C)CC[C@]21C 2356782377 DXNHCFXQVQAQGU-NIMZUFMCSA-N 488.709 5.075 30 1 JKEF CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356821961 FLQLPGKGGIZMCO-KMIMZQJSSA-N 496.608 6.231 30 1 JKEF C[C@@H]1CCCCN1CCC/N=C(\O)c1cc(-c2ccc(Br)s2)nc2ccccc12 9598055 BBSHGNBBZYQYHI-MRXNPFEDSA-N 472.452 6.295 30 1 JKEF N#CN/C(=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1(c2cccc(Cl)c2)CCC1 13580106 BJVCFGVYAVBPJR-UHFFFAOYSA-N 460.809 6.105 30 1 JKEF C[C@H]1CC[C@H]2C(=CC(=O)CC2(C)C)[C@@]1(C)CC[C@@H](CCCc1ccoc1)COS(=O)(=O)O 15266774 HXZXVJCOLAWFQO-AJDBGRLRSA-N 466.640 5.796 30 1 JKEF C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c(=O)cc(-c3ccc(O)cc3OC)oc12 33832980 ZAIBANKMNGFRNX-INIZCTEOSA-N 468.546 5.174 30 1 JKEF biogenic COC(=O)[C@]1(C)CC[C@]2(C)C[C@H](O)[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1 38749089 ILMLHSVOUAEQID-DEFKJDHYSA-N 480.645 5.757 30 1 JKEF biogenic C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(O)(C2CC2)C2CC2)C[C@@H](O)C[C@@H]1O 38791852 XLOOAPQXGQUZDQ-FLOOHNOFSA-N 468.722 6.485 30 1 JKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)C[C@@H](O)CCCCCC 70455582 YJPSPAUZXUUWRY-NHKHRBQYSA-N 456.796 8.471 30 1 JKEF biogenic,in-vitro Fc1cccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)c1 84703944 GZATWFXSLUADDR-RWPZCVJISA-N 486.576 5.116 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC 95574004 LREDRRZRDNXREO-SLGOVJDISA-N 458.620 8.181 30 1 JKEF Cc1cn(C(F)F)nc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1 95582510 FRFCJRSVRGYWBL-UHFFFAOYSA-N 487.513 5.175 30 1 JKEF CCCCCCCCCC[C@@H](CCCC)CCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CO 100891752 ZBGKAWRFKHLFFO-SDHSZQHLSA-N 454.692 6.884 30 1 JKEF NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)c(C(F)(F)F)o2)c1F 103234477 NKKWKBFXSXUMBM-UHFFFAOYSA-N 482.283 5.215 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c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c2ccoc2)[C@]2(C)[C@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C=C[C@@]3(C)[C@@H]12 255278528 WXRBQEJURWIRRB-GNBTVDANSA-N 494.628 5.781 30 1 JKEF CCCCCCCCCCCCCC(=O)N1CCC[N@@+](C)(Cc2cccc([N+](=O)[O-])c2)CC1 299844815 LEBAWIFNMBANRK-SSEXGKCCSA-N 460.683 6.475 30 1 JKEF C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 299848215 IQGRZYOJFCNENG-RGGRAWHHSA-N 481.452 7.483 30 1 JKEF O=C(/C=C/c1ccc[n+](Cc2ccc(Br)cc2)c1)c1cc2cc(Br)ccc2o1 473148632 GMMRFRYZJDSCRB-WEVVVXLNSA-N 498.194 6.190 30 1 JKEF C=CCc1cccc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c12 586995619 FXSZGDGRXFUSKM-LJQANCHMSA-N 470.411 5.732 30 1 JKEF CCOC(=O)c1c(-c2cc(F)c(Cl)nc2Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625382 HAQPYTUDTIPJRL-UHFFFAOYSA-N 489.174 6.890 30 1 JKEF O=C(c1cccc(OC(F)F)c1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625899 MASIKQVILYSVMD-UHFFFAOYSA-N 491.256 7.057 30 1 JKEF CC(=O)C[C@@]1(C(F)(F)C(F)(F)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587711691 XYCXSMZVCCHIIP-WPPNPWJKSA-N 468.182 5.130 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2C(F)(F)F)(C(F)(F)F)N1 587713724 UMIZAUOZNITMEG-JDNHERCYSA-N 456.199 5.947 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccc(C(F)(F)F)cc2)N1 587713921 OKPPOHQWKPGCRF-XTZNXHDOSA-N 498.236 5.906 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1O[C@@H](C(=O)O)c1ccccc1 587899908 HBTQRHJWHKIMCT-JOCHJYFZSA-N 471.734 5.716 30 1 JKEF CCOc1cccc(-c2cc(C(=O)O)c3cc(C#Cc4cc(Cl)ccc4OC)ccc3n2)c1 587908870 KHCHUOZXWDVIFQ-UHFFFAOYSA-N 457.913 6.061 30 1 JKEF CCCCCCCOc1ccc([C@@]2(c3ccnc(C)c3)c3cc(OC)ccc3CCN2C(C)C)cc1 962095533 UXQLXPYMPBBYLV-JGCGQSQUSA-N 486.700 7.306 30 1 JKEF CC(C)(C)c1cc(/C=C2/C(=O)c3ccccc3[C@@]23NCCc2ccc(O)cc23)cc(C(C)(C)C)c1O 963353292 QCNBDVYXPMHVQB-RYFHWYPZSA-N 481.636 6.362 30 1 JKEF C[C@@H]1C(=O)[C@H](C=O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C 1772599611 SOHMQXNBIIYRCW-XWIJDCRCSA-N 452.679 6.447 30 1 JKEF CCCCCCCCCCCOC(=O)Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1 1857543317 LWBKEDYYEUAAEE-UHFFFAOYSA-N 476.658 6.088 30 1 JKEF CC(=O)O[C@@H](CC=C(C)C)C[C@@]1(C)CCC[C@@H]2[C@]1(C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@H](C)C(=O)C=C[C@@]12C 1857560290 GSGLWPRVSBCOJV-WVSCBCNJSA-N 486.649 5.389 30 1 JKEF C#Cc1ccc([C@H](C)NC(=O)N(C)C2CCN([C@@H]3CCc4cc(C)ccc43)CC2)c(Cl)c1Cl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c1ccc(-c2nc3ccccc3[nH]2)cc1/N=C(\O)c1oc(=O)c2ccccc2c1-c1ccccc1 21146774 IXPCDCONGPZOGD-UHFFFAOYSA-N 471.516 6.948 30 1 JKEF O=S(=O)(c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccccc2)[nH]1)C(F)(F)C(F)F 28220244 QZGZHZBSWXSFEW-UHFFFAOYSA-N 452.351 5.394 30 1 JKEF C[C@H](NS(=O)(=O)Cc1ccccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28705024 VDIFXKSLLJIXPW-GAJHUEQPSA-N 473.425 5.699 30 1 JKEF C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 31165753 CRWQCIAHDTXLKB-ZRXRODBWSA-N 468.766 8.906 30 1 JKEF N#Cc1ccc(Nc2nccc(Nc3c(Br)cc(F)cc3Br)n2)cc1 40430248 PQUWCFYCJXOVHW-UHFFFAOYSA-N 463.108 5.500 30 1 JKEF CCN(CC)CCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O 45392090 KOYSVHXYWHCRDJ-TURZUDJPSA-N 468.641 5.862 30 1 JKEF CCOc1nc(-c2ccc(Cl)cc2)c(Sc2ccccc2)c(-c2ccc(N(C)C)cc2)c1C#N 49046936 GEZGFBVWBYADOH-UHFFFAOYSA-N 486.040 7.557 30 1 JKEF COc1ccccc1/C=C(\C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccc(Cl)cc1 64503575 SAQUCEWMRMGWTE-HYARGMPZSA-N 471.918 5.096 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C[C@@H](C)OC=C2C1=O 85933000 KMXVDEFOJFQJAD-RNWIMVQKSA-N 474.682 7.321 30 1 JKEF COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 95573980 HBPBDXCRQNUJKK-HSZRJFAPSA-N 469.503 6.149 30 1 JKEF N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Br)c2F)c1 95578156 JCYMSTMVTXEXED-UHFFFAOYSA-N 484.112 5.212 30 1 JKEF CCCCCCCCCCCCOc1ccc(OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OCO[C@H]32)cc1 95591483 IJTBHMOFBAYQSS-LXSUACKSSA-N 492.653 5.983 30 1 JKEF O=C1C(O)=C([C@H](Sc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 95598129 FKTDDJNHXCYHTK-HSZRJFAPSA-N 451.887 5.973 30 1 JKEF CC[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O 96903002 UQSMZCYYNIALNN-VVCKPHLQSA-N 474.682 5.248 30 1 JKEF C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@](C)(COC(=O)/C=C\c3ccc(O)c(OC)c3)[C@@H]2CC[C@@]1(C)O 96927022 WTJDZDHSLHRPOC-LODGTALCSA-N 482.661 6.453 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@](=O)(O)OCCNC)O1 100035325 SDLUBDVZVRRBGS-FCHUYYIVSA-N 451.585 5.562 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCC 103540558 ZSXTVSWBWNJNFN-SHHVBRIYSA-N 475.585 5.867 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F 103544641 ALIYPAKPNDPHBW-MATQAOQPSA-N 469.940 5.871 30 1 JKEF Cn1c(=O)n(-c2ccc(C3(C#N)CC3)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21 114859132 MPZUHFMONDTNMH-UHFFFAOYSA-N 467.532 5.648 30 1 JKEF C=C(C)[C@H](O)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 255218190 HPSNYACQJUVHEL-BLKIGZGFSA-N 458.727 6.421 30 1 JKEF C=C(CO)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255245260 NILZYBMKKVCAHD-WNUOFAEGSA-N 472.710 6.062 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@@](C)(CO)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 255280506 XIKFTDGQZBGUJZ-DQNWFVIESA-N 454.695 6.695 30 1 JKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\C=C\c1ccc(N(C)C)cc1 299825825 NOVZXYHIVHRSAM-ZQLVNROFSA-N 468.726 8.026 30 1 JKEF COc1ccc([C@H](C#N)[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(Cl)c1 587328544 VALFJWAEPIXXCB-GRYUFTJMSA-N 451.881 5.618 30 1 JKEF CCC[C@H](CC1(c2nc3cc(C#N)cc(Br)c3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782886 ZMUSBDTUFDQYAR-HXUWFJFHSA-N 494.433 6.559 30 1 JKEF CCCCCCCCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587818564 IPHQPPDXGCXSPU-CUNXSJBXSA-N 482.566 9.425 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1O[C@@H](C(=O)O)c1ccccc1 587894102 SVEZAIBGPKMRHS-XMMPIXPASA-N 486.326 5.048 30 1 JKEF CCOC(=O)c1csc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)n1 587897407 BQSGZQMBDRSVFA-UHFFFAOYSA-N 473.381 5.004 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nnc(-c3cccs3)o2)c1 587897418 CCMRNJALMPGPIX-UHFFFAOYSA-N 468.365 5.482 30 1 JKEF COc1ccc(Cl)cc1C#CCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 587898944 UTNRVOUOCRAKMH-UHFFFAOYSA-N 468.980 7.101 30 1 JKEF CCOC(=O)Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C#Cc1cc(Cl)ccc1OC 587915010 QDQOVHMDRUZDBM-UHFFFAOYSA-N 495.906 5.876 30 1 JKEF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4cc(Cl)nc(C#N)c4[nH]3)CCCC(C)(C)[C@@H]1CC2 587930750 GGASGQJYIGTMEE-UZTOHYMASA-N 479.024 6.379 30 1 JKEF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2cc(C#N)cc(Cl)c2[nH]1 587958205 BZBVEQYEDVPGLS-UUQHCRCUSA-N 462.081 8.942 30 1 JKEF CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC/C(=N/O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 685935284 JXAQIRMTFVLMTK-DUPPELTESA-N 469.710 7.703 30 1 JKEF biogenic,in-vitro COc1cc2c(cc1OC)[C@]1(/C(=C/Nc3ccc(CC#N)cc3)C(=O)c3ccccc31)N(C)[C@H](C)C2 962619882 HMADTLSZMWNBEZ-VPGGTFIJSA-N 479.580 5.082 30 1 JKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CCC[C@@H](c2ccc(C#N)cc2)C1 963842017 USIUBHVYCLFDGA-AAEPNQCFSA-N 474.601 6.056 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(C#N)cc1-c1ccco1 1772603849 WULXEYAOXXAEPC-VWLOTQADSA-N 491.469 6.457 30 1 JKEF N#Cc1cccc(NC(=O)Nc2cccc3c2CC[C@H]3N2C[C@@H]3CC[C@H](C2)N3C(=O)C2CCCC2)c1 1857563684 XOYZWXCZRSTFJR-QSEAXJEQSA-N 483.616 5.055 30 1 JKEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(CCCCC)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857762012 UDZHXMCXXIOLAG-UHUHYIRBSA-N 480.601 5.495 30 1 JKEF C=C(CCC=C(C)C(=O)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@](C)(CCC(=O)O)[C@@H](C(=C)C)CC[C@]12C 2356404140 DQYLYINTYRNUAK-MMUHGDNKSA-N 470.694 7.660 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]34C)[C@H]12 2356423477 AZUBGNNPHSURAW-HAKNIHAXSA-N 484.765 7.566 30 1 JKEF CC(=O)O[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]4(C=O)CC[C@@]5(C)CCC(C)(C)C[C@H]5[C@@]4(C)CC[C@]23C)[C@@H]1C 2356445703 KXGJRMJZWJRTOF-UUGFBSFHSA-N 484.765 7.999 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@@H]4OC(=O)C[C@H](O)[C@]5(C)[C@@H](C(=C)C)CC[C@@]3(C)[C@@H]45)[C@H]12 2356469829 BYCBJBLIOKGBPB-VMMZSDRBSA-N 484.677 5.771 30 1 JKEF CCCCCCC=CCCC[C@H](CNC)C[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1 2356508101 BYXPLKZWPXBOOC-RRPNLBNLSA-N 455.727 7.902 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC[C@H]([C@H](C)CC[C@@]5(C(C)C)O[C@H]5C)[C@]4(C)CC[C@@H]32)C1 2356573376 LJKQQTBKGZVWLN-UBIZURFESA-N 470.738 7.727 30 1 JKEF CCCCCCC=CCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)O 2356616484 YMVMCKYMVINFCX-FIRIVFDPSA-N 494.845 10.397 30 1 JKEF C=C(C)[C@]1(CCC(C)=CCCC(=CC[C@@H]2OC(=O)C=C2COC(C)=O)COC(C)=O)CCC[C@H]1C 2356801529 ROPJPFJCRZGQPV-KBKXWFDOSA-N 486.649 6.170 30 1 JKEF CCCCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1 3190538 ACHVJVBYMBPWSD-AYQSDIEASA-N 465.549 5.005 30 1 JKEF biogenic CCOC(=O)C[C@@H](C)[C@](C#N)(O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 31905427 LUMRFKALJSYCDH-WYWUWPFUSA-N 456.479 5.211 30 1 JKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCP(=O)(OC)OC 38791607 RIPZEXCMHPWQRJ-OBGOKZPCSA-N 450.600 7.059 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C4(COCC(O)(CC)CC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791807 LFYYNWIVRBNDME-WRRMDWLZSA-N 458.683 5.475 30 1 JKEF CC(C)c1cc(/C=C2\CC/C(=C\c3cc(C(C)C)c(O)c(C(C)C)c3)C2=O)cc(C(C)C)c1O 39145439 YKVPDUWONPUOHW-ASIDMNOUSA-N 460.658 8.421 30 1 JKEF N#Cc1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)cc1 40893814 YKYKCAWDGUWLCY-JAIQZWGSSA-N 479.970 5.312 30 1 JKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O)[C@]4(C)CO)[C@]3(C)CC[C@]12C 64415801 OXQKEJMRPYQVRC-UGYWPJPOSA-N 470.694 5.665 30 1 JKEF biogenic,in-vitro O=C(O)c1ccc(C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SCc2ccc(F)cc2)cc1 64553267 GTKTZLGCJMSNKB-CIAFOILYSA-N 453.447 5.295 30 1 JKEF CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@]3(C)CC[C@@]3(C)CC[C@](C)(C(=O)O)C[C@@]43O)[C@]2(C)CC[C@H]1O 100783672 FCVHQYZUEPQNJU-RFHUNSNCSA-N 486.693 5.528 30 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N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cccc(NC(=O)c2ccccc2Cl)c1 963193160 LAQLBOUCTWNLOJ-VMPREFPWSA-N 477.995 6.805 30 1 JKEF C[C@]1(c2c(Cl)c(Cl)cc3c2OCCO3)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194901 UPYXHNPDLPWEBZ-QFQXNSOFSA-N 465.380 6.151 30 1 JKEF N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1 1772619074 DJDKMQCYTRHYFU-UHFFFAOYSA-N 496.850 5.522 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1-c1ncc(C)o1 1772645364 WBNKQPDWHYKGMG-HSZRJFAPSA-N 494.473 6.017 30 1 JKEF N#Cc1ccc(Nc2nc(Oc3ccc(-c4ccc(C#N)c(F)c4)cc3)c3sccc3n2)cc1 1857576423 JNRWXJAGRKJPKR-UHFFFAOYSA-N 463.497 6.777 30 1 JKEF CCCCCOc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2 1857629117 URPTXVDWUUSFTM-NRFANRHFSA-N 473.520 5.204 30 1 JKEF CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3c[nH]c4ccccc34)C[C@H]1[C@H]2C(=O)OC 1857645536 UWRJMOYYTGWXFY-XCXWEMJCSA-N 495.627 5.164 30 1 JKEF O=C1NC(=Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1cccc(Cl)c1 1857651887 PZSQOYNNKRORFR-CAOOACKPSA-N 457.024 5.551 30 1 JKEF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 1857754914 CKIBFNNRGLOKHA-OCBIZMEBSA-N 458.727 6.853 30 1 JKEF C[C@@H]1CC(=O)C(CC(=O)O)=C2C[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]21 2356465786 HCGKXQGWNHIMHE-KBXORUHKSA-N 452.635 6.151 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 2356471804 ZNENPUJXYJMWKZ-PTUPXZRWSA-N 468.678 6.931 30 1 JKEF C=C(C)[C@H](C)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C 2356537670 AYMRRJKCYKKHIV-AWYUPWFVSA-N 456.755 7.984 30 1 JKEF C=C1C[C@@H]2C(=CC[C@@H]3C(C)(C)[C@H](O)CC[C@]23C)[C@]2(C)CC[C@H]([C@@H](C)CCC=C(C)C(=O)O)[C@H]12 2356700310 HNJHULRGYVGURR-BOVQRPESSA-N 454.695 7.176 30 1 JKEF C=C(C)[C@H](CC=C(C)C)CCc1c(O)cc2c(c1O)C(=O)C(O)=C(c1ccc(O)cc1O)[C@H]2OCC 2356778548 XRWGUIBZYRFJOX-JWRCQZCYSA-N 494.584 6.233 30 1 JKEF COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(Br)ccc3n2C)c1 36388943 VUAFPARAGRQXIX-UHFFFAOYSA-N 452.373 6.086 30 3 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 13547340 MPDGHEJMBKOTSU-FZBZDSEXSA-N 470.694 6.413 30 1 JKEF biogenic,in-vitro CCN(CC)CC/N=C1\C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 27087880 OOMZUFARHFKYFY-WXJTWXPQSA-N 490.862 6.349 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/CC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 38791853 OCFFVCHLAKVDBQ-ABOYNMQOSA-N 468.722 6.817 30 1 JKEF CC(=O)Oc1ccc2c(OC(C)=O)c(C/C=C(\C)CC[C@@H]3O[C@]3(C)CC[C@H]3OC3(C)C)c(=O)oc2c1 40526280 AIOZJPKGPZIFDO-HZIIYIOKSA-N 498.572 5.028 30 1 JKEF Cn1cncc1[C@@](O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccc(F)cc3)c2o1 40873431 QLRFEPWQAANFLT-SANMLTNESA-N 468.444 5.036 30 1 JKEF CCOC(=O)[C@@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCCc2ccccc2)[C@@H]1C#Cc1ccccc1 53254864 QCSFTULKPNKTKB-VSGBNLITSA-N 491.587 5.505 30 1 JKEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(OS(=O)(=O)c3ccccc3)c2c1 73164098 WRWYWUZIJGVFJA-UHFFFAOYSA-N 450.519 5.913 30 1 JKEF COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OCc3cccc4ccccc34)c1C2=O 73312246 UKPDAYCCUAALGA-RXAIFQJESA-N 478.928 5.534 30 1 JKEF C[C@@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 96905843 UMTABACRBSGXGK-JGZQCJCKSA-N 458.727 6.517 30 1 JKEF CC1(C)CC(=O)C2=C(C1)O[C@@]1(CCCCN3C(=O)c4ccccc4C3=O)Cc3ccccc3[C@H]2O1 102887397 KINIBRJVBWIWMY-VAVYLYDRSA-N 471.553 5.137 30 1 JKEF O=C1CCCCCCCCCC[C@@]2(CCCN1)N=N/C(=N/c1ccccc1Br)S2 103202283 PEYQMRWMCSCAAO-CKVBZJJFSA-N 479.488 7.143 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(C)cc2c1=O 104004818 LTQNXLPFCZLMFJ-FNBPXTNNSA-N 453.560 5.206 30 1 JKEF CCc1nnc(-c2cc(C(=O)N3CCC(F)(c4ccc(C#N)cc4)CC3)ccc2C2CCC2)[nH]1 150208254 GKNZGUINXBJHOA-UHFFFAOYSA-N 457.553 5.274 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)[C@@](C)(COC)[C@@H]5CC[C@]43C)[C@@H]12 255278353 WWXQCKKCZSHROI-BHJVJBQGSA-N 484.721 6.492 30 1 JKEF COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO 473154451 HQVSMMXKDYANJJ-UHFFFAOYSA-N 465.337 5.133 30 1 JKEF Cc1ccc(C)n1-c1ccsc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587372068 DUFNMISBHWAOCZ-SQHAQQRYSA-N 472.541 6.168 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc3nc(-c4cccc(C#N)c4)[nH]c3c1)CC2=O 587488054 XOCQHPILWDGWCX-JGCGQSQUSA-N 499.570 6.669 30 1 JKEF CCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587520755 AOEDLULMAQVPPM-RNWIMVQKSA-N 466.618 5.918 30 1 JKEF C[C@@]1([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC(=O)c2ccc3c(c2O1)CCCC3 587523382 IFAZRXCDOCLEHY-ZZVGUCFHSA-N 486.696 7.437 30 1 JKEF O=C(c1ccc(F)cc1)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626574 XINBMZYEEUKXCV-UHFFFAOYSA-N 493.247 7.230 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(C(C)=O)cc2[nH]1 587960174 OLTYISUWVCDRTH-KHPPLWFESA-N 452.727 9.516 30 1 JKEF Cc1cccc2c1[C@@H](c1c(Cl)cc(C#N)cc1Cl)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963855581 SIDHXUZZWQUJNG-ZHRRBRCNSA-N 475.372 5.899 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@H]1c1ccc(C#N)cc1-c1ncc(C)o1 1772645365 WBNKQPDWHYKGMG-QHCPKHFHSA-N 494.473 6.017 30 1 JKEF C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@@H]2OC)[C@]1(C)C1CCCC1 2356369996 KTFQDCUKNOMFKL-NKALVDGLSA-N 474.641 5.957 30 1 JKEF C=C(C)O[C@@H]1C[C@]2(C)C(=CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@]23O)[C@]2(C)CC[C@@H](C)C[C@@]12C 2356372538 HEYGSPFARKRFQL-BZBPFQRTSA-N 484.809 9.088 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356390966 HBGPNLPABVUVKZ-CWTAEJKASA-N 456.711 6.175 30 1 JKEF CC(C)=C[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C 2356439793 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6135786 IQCWBJTXDDGDME-INKHBPHZSA-N 497.662 7.384 30 1 JKEF Clc1cc(Nc2ncnc3sc(C#Cc4ncc[nH]4)cc23)ccc1OCc1ccccn1 6718370 HNOZAQDXKCDBCV-UHFFFAOYSA-N 458.934 5.185 30 1 JKEF C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(c3ccccc3)C3CC3)c2)C[C@H]1C 22928117 QJIRJFCKPGNFTF-ULPIOCOXSA-N 495.667 5.871 30 1 JKEF C=CCNCC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27099466 LZLCZRTVPUGUNT-JJYGLQDCSA-N 489.925 5.206 30 1 JKEF COc1ccc(CCNC2CCN(CCC[C@@](C#N)(c3ccccc3)C(C)C)CC2)cc1OC 28465415 GIGOQRZCGJNGEO-LJAQVGFWSA-N 463.666 5.198 30 1 JKEF C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1 38323742 SXMPFVUTKBRPST-UHFFFAOYSA-N 489.616 5.514 30 1 JKEF CCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 43574659 QAFXUZCLUJDRBE-AHKZPQOWSA-N 475.743 6.556 30 1 JKEF CCCCCCCCCCCCOC[C@@H]1CCC[C@H]1O[P@@](=O)(O)OCC[N+](C)(C)C 73197904 AJQPARHPGHWTEY-XZOQPEGZSA-O 450.621 5.932 30 1 JKEF COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 96176564 YZLZJCJAZZCTSH-QHCPKHFHSA-N 461.583 6.247 30 1 JKEF Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccccc4C(=O)O)NC3=O)o2)c([N+](=O)[O-])cc1C 96928283 ZWPIIIHBBSLIAZ-JAIQZWGSSA-N 463.471 5.061 30 1 JKEF CC(C)(C)N/C(=N/C1=NC(=O)CN1c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 102003700 VBVVZKDMVWRWGK-UHFFFAOYSA-N 487.218 5.859 30 1 JKEF CC1=CC(/C=C/C(=O)c2ccc(O)cc2)=C/C(=C\NCCCNc2ccnc3cc(Cl)ccc23)C1=O 102973468 JQBZMHAPNDBKGX-BSUGEMKNSA-N 499.998 5.764 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 103540454 KTYVRLGEHBJBLY-VXFDCLNWSA-N 477.557 5.477 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 104076729 GKOOEZMKXZHYPF-GJUPPTHPSA-N 495.959 5.460 30 1 JKEF COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2ccc(C)o2)cc1 104096715 JSDGOODFNOWIEN-MQZOOGPVSA-N 489.593 6.603 30 1 JKEF N#CCCN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(N)=O)n1 114591683 QPQTTZWPKKKEQN-UHFFFAOYSA-N 452.489 5.831 30 1 JKEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 200070087 XWVXIHGMEYLOBZ-DEOSSOPVSA-N 491.609 5.956 30 1 JKEF N#Cc1cc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)ccc1Cl 219597812 PMKCDYBKEUWORJ-UHFFFAOYSA-N 485.779 7.674 30 1 JKEF CCOC(=O)Cc1csc(N/N=C2\C[C@H](c3ccc(F)cc3)N[C@H](c3ccc(F)cc3)[C@H]2C)n1 253677961 OWWLUJSBBXPFQJ-XEYRWUPVSA-N 484.572 5.407 30 1 JKEF CC1(C)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)[C@H](O)O1 255205094 DABHSVCBZNIZDT-NXDAMIHTSA-N 472.710 5.853 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 255264806 SLFMBUBDOYEWDU-KUYUIBDTSA-N 452.767 9.013 30 1 JKEF biogenic CN1C[C@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)NC45CC6CC(CC(C6)C4)C5)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12 261173054 UEWWFTNEVGRLNC-SPPLFXDPSA-N 464.694 5.329 30 1 JKEF N#CC[C@@]1(c2cccc(I)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341899 ZQMCAADAHVIFIZ-GMAHTHKFSA-N 499.279 5.304 30 1 JKEF CCCCCCCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587349058 PAFSMZLVWUTDNU-YTMVLYRLSA-N 462.561 7.155 30 1 JKEF CCCCCCCCc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587358497 YSEWVSOKUSFLBJ-JDXGNMNLSA-N 460.589 7.709 30 1 JKEF CCCCCCCCC[C@]1(CC(=O)N[C@@H]2CCCCC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587513833 USDLWVTWYMFCFL-FYBSXPHGSA-N 481.677 6.428 30 1 JKEF C=CCOc1c(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587541631 GGAHAHJNLUTYLT-QPPBQGQZSA-N 452.890 5.712 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)c1ccccc1n2Cc1ccccc1 587884054 BYIGODMKTICMOM-UHFFFAOYSA-N 497.425 6.860 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(Cl)nc(Cl)c2[nH]1 587958350 FKAGIKJUVQJHEP-MDZDMXLPSA-N 480.568 10.015 30 1 JKEF Cc1cc([C@]2(C(F)(F)F)c3cccc(F)c3CCN2[C@@H]2CCSC2)ccc1C(F)(F)F 962691696 AVNHSTHGOVAKPG-FOIQADDNSA-N 463.462 6.322 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1cccc(F)c1)c1cccc(CN2CCC2)c1 963194893 UOUBNYXXBIMBGK-JHOUSYSJSA-N 487.622 6.446 30 1 JKEF CCN(Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O)Cc1ccccc1OC 1772584344 HHSXWPACPVXXFV-WKIKZPBSSA-N 475.541 5.056 30 1 JKEF N#Cc1ccc(COc2ccc3c(c2)c2c(n3C(=O)c3ccc(Cl)cc3)CC[C@H](C(=O)O)C2)cc1 1857754917 DPLGPUZAUXAFAR-FQEVSTJZSA-N 484.939 5.623 30 1 JKEF C=C(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356490828 XANCISIMFMVUPX-QDPKYDHJSA-N 482.793 8.986 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356578735 CQYNGKPLHGNVHC-YYNCQTERSA-N 472.710 6.060 30 1 JKEF CC(=O)ON=C(C)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]12C 2356729738 FVBBCEGWZXAGFB-FBDVCFHRSA-N 491.628 5.861 30 1 JKEF CCCCCCCCCCCCCCCCC=CO[C@H](CO)CO[P@](=O)(O)OCCN 2356853372 RGAPGIRIYHJSJY-HSZRJFAPSA-N 465.612 5.841 30 1 JKEF COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C(N)=O)cc4)ccc3n2C)cc1 61949528 PHIBWBXSTIGLIN-UHFFFAOYSA-N 462.574 6.081 30 3 JKEF CCN(CC)CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1 1913779 JPSPDRWZQAKCTR-UHFFFAOYSA-N 453.673 5.720 30 1 JKEF Cc1ccccc1-c1cc([C@H](OCc2cccc(C(F)(F)F)c2)c2cncn2C)ccc1C#N 28348984 MLJYSPZUWPQJRS-SANMLTNESA-N 461.487 6.592 30 1 JKEF COc1ccc(CSc2nc(O)c(C(C)C)c([C@@H](C#N)c3c(Cl)cccc3Cl)n2)cc1 28604296 KLSMSVFFZJZESG-INIZCTEOSA-N 474.413 6.569 30 1 JKEF COC(=O)c1c(Cl)ccc(OCC(=O)Nc2ccc(-c3nc4cc(C#N)ccc4o3)cc2)c1C 29050141 FHLMKUUQTBPQQY-UHFFFAOYSA-N 475.888 5.132 30 1 JKEF C=C[C@@](C)(CC/C=C(\C)CC/C=C(\C)[C@@H](O)[C@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 39166856 OXEKXGDCBFXSKR-GYTXQQLRSA-N 486.649 5.572 30 1 JKEF CCCCCCCCCCCCOc1ccccc1C(=O)c1c(C(=O)O)n(C)c2ccccc12 43284996 NUMRNIZEBCSUAQ-UHFFFAOYSA-N 463.618 7.407 30 1 JKEF CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)C[C@@H](F)P(=O)(O)O 44018205 YRZFDGAGYVFBGZ-KSDPHVGKSA-N 452.544 5.791 30 1 JKEF Cc1ccc2ccc(C(=O)NCC3=C[C@@H]4Oc5ccccc5C(=O)C4=CN3c3ncccc3C)cc2c1 45286373 YABGCQAEVOINEP-NDEPHWFRSA-N 487.559 5.513 30 1 JKEF CCOc1ccccc1CN/C(=N\O)c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1 72182720 PYADTQCMZZEVDV-UHFFFAOYSA-N 453.498 6.098 30 1 JKEF COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)c(N(C)C)c1 96176596 RPLHPFQMNVHRMM-DEOSSOPVSA-N 476.598 5.615 30 1 JKEF CCC(CC)/N=C1\C=C(C2=C/C(=N/C(CC)CC)[C@H]3C=CC=C[C@H]3C2=O)C(=O)c2ccccc21 101303275 ZKDYDXNAJYRTIH-VPGHJUPOSA-N 454.614 6.284 30 1 JKEF CCN(CC)c1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2/C(O)=N/c2ccc(F)cc2F)cc1 103634497 YXFWGPWTPNYDDO-AREMUKBSSA-N 493.598 7.544 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 104010774 AIADUCINHLMYSU-LKRXEQRLSA-N 453.560 5.235 30 1 JKEF C=C(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937271 FAQBQOGZHZJYRV-WLPCYBPISA-N 458.727 6.112 30 1 JKEF endogenous,in-man CCCCCCCCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CCCCCCC)OC(=O)CNC=O 136435460 HOPVINBCAGNBQT-SDHOMARFSA-N 467.691 6.247 30 1 JKEF CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)c1ccc(C#N)cc1)c1ccc(C(C)(C)C)cc1 139053183 IWBFPKJONZGQJR-XMMPIXPASA-N 473.642 6.220 30 1 JKEF CCc1nnc(-c2cc(C(=O)N3CC[C@@H](c4ccc(C#N)cc4)C[C@H]3C)c(CC)cc2C2CCC2)[nH]1 149351422 HHBAUYFBMYWEDP-NTKDMRAZSA-N 481.644 6.144 30 1 JKEF Cc1c2c(cc[n+]1CC(=O)c1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1 221027366 SUMHNFQVBUDRIP-UHFFFAOYSA-N 497.618 6.901 30 1 JKEF CO[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(=CC[C@H]5[C@](C)(C=O)[C@@H](O)CC[C@]45C)C[C@]3(C)CC[C@H]2C1(C)C 238745051 IMRSGHHKTLWPAN-XDOUXAGKSA-N 470.738 6.973 30 1 JKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccccc1Br)N[C@H]2c1ccccc1Br 253810668 WBWVWKIAQATFOI-SRHSPFPCSA-N 478.228 6.234 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)O 257496870 NTFLZJIEKFOVHF-YAQKSONWSA-N 470.694 7.494 30 1 JKEF endogenous,in-man C[C@H]1CSC[C@H](C)N1c1nc(SCCc2ccccc2)c(C#N)c2c1COC(C)(C)C2 299860058 GKQNJHUZBZYAPL-ROUUACIJSA-N 453.677 5.470 30 1 JKEF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)cc2)nc1C(F)(F)F 587119471 WOTWVIKQMRIPEK-UHFFFAOYSA-N 473.308 5.560 30 1 JKEF CCCCCCCCOc1cc2nc(C(C)(C)Nc3ccc(OC)cc3)[nH]c2cc1Br 587200879 AZBWEZFKMIHWCU-UHFFFAOYSA-N 488.470 7.421 30 1 JKEF N#CC[C@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587319778 CYJRAYQZDDRKHF-JTHBVZDNSA-N 452.279 5.462 30 1 JKEF CCCCCCCCCCCCCC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598165 AVIPOVDLWMGDAM-UHSQPCAPSA-N 452.635 8.204 30 1 JKEF CCOc1ccc(/C=C\c2cc(C(=O)O)c3cc(C#Cc4cc(Cl)ccc4OC)ccc3n2)cc1 587909081 PPGAOGMDNLDHAH-WZUFQYTHSA-N 483.951 6.564 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587965746 WGTFHCDWBMKKAO-LGAWYINWSA-N 461.650 6.384 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)NOC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 653790964 PRDRBMWXSUZQGH-DSBZJMBESA-N 483.737 6.891 30 1 JKEF CCCCCCCCCC(=O)Nc1ccccc1[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21 962925511 VOECPLQRTZUCNP-HOFKKMOUSA-N 454.586 5.767 30 1 JKEF CCCCCCCCCCC[C@@]1(c2ccnc(Cl)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc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c1cc2c(c3c1[C@H](C)CC[C@@H]3C(C)C)O[C@@H]1C(=O)C3=C(C(=O)[C@]1(C)C2)[C@H](C(C)C)CC[C@H]3C 2356813497 CHKSKVSOKKNTCK-CJEDUUONSA-N 478.673 6.792 30 1 JKEF CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]24C)[C@@H]3C1 169313997 WBMXMSJTGDKFQT-DOWGYSSESA-N 470.694 5.896 30 3 JKEF C=CC(C)(C)Oc1c(OC)cc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1OC 14683370 KUMFNGIFCQBBKW-UHFFFAOYSA-N 464.514 5.710 30 1 JKEF biogenic CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1 19727361 OIBDWVGGRILUIR-NKZODRPWSA-N 490.394 5.244 30 1 JKEF CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1 28383465 UDIURFLMOKWDOM-UHFFFAOYSA-N 457.961 6.239 30 1 JKEF CC1(C)/C(=N/O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 28863327 NJKJHCFIFADRMH-UIEUPPJQSA-N 483.693 6.882 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC/C(=N\OC)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O 29417451 YAZYERQLAOHZEI-JESUPRLSSA-N 469.710 6.902 30 1 JKEF O=[S@](c1ccc2ccccc2c1)c1ccccc1/C=C/C(O)=N/S(=O)(=O)c1cccs1 34311668 YIGSMQRXKLAAOJ-RYHDWCGISA-N 467.593 5.427 30 1 JKEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)C(Cl)(Cl)Cl)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40492416 ATVLUEYBLPJFMD-XNXCBWKESA-N 483.863 6.154 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CCCC)C[C@H](O)C(C)C)C[C@@H](O)C[C@@H]1O 44360127 CJFXAKUNOBKWSJ-FUHWVULBSA-N 472.754 6.977 30 1 JKEF C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(Cl)c1Cl 49553021 MBKUBBPGSVNSGE-UHFFFAOYSA-N 460.313 5.575 30 1 JKEF Cc1ccc(C)c(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)c1 64504029 DTBXFNNASNVJOV-OEAKJJBVSA-N 455.392 7.362 30 1 JKEF CCCCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692396 QQZLHBYIEUHFBH-UHFFFAOYSA-N 475.549 5.355 30 1 JKEF 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490.725 5.733 30 1 JKEF biogenic,in-vitro CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2ccc4[nH]cnc4c2)[C@@]13C(=O)O 101477739 RAQQIFMHMBVVQW-CCIFMKSASA-N 490.600 5.034 30 1 JKEF COc1cc(/C=C2\C(=O)c3ccccc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 103216350 ZRLNPLZDRIRCHD-ZYTCDCBCSA-N 492.524 5.138 30 1 JKEF O=C1C2=C(Nc3cc([N+](=O)[O-])ccc3N2)O[C@H]1c1c[nH]c2ccc(COc3ccccc3)cc12 103940219 KECPYETZFMNBAJ-DEOSSOPVSA-N 454.442 5.002 30 1 JKEF C=Cc1ccc(C(=O)OCC[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)cc1 169372885 REMMRMMQUKNHTE-DHAIOGNHSA-N 476.613 5.801 30 1 JKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc(F)cc2)[C@@]13C(=O)O 169372952 WJFYVXGOFCYYJH-GFGLBCHFSA-N 468.565 5.297 30 1 JKEF C=C(C)[C@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 255195969 AOXTVVMIAYODJX-LQGCQMDJSA-N 460.743 6.501 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 255256173 OSACBIMFKXGCAD-HOSBDSGNSA-N 482.705 6.745 30 1 JKEF CC1(C)O[C@@H]1[C@@H]1C[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)C=C[C@]5(C)[C@@H]4CC[C@@]23C)[C@H](O)O1 257450124 IXMBCIFWOAKVNY-KXURFDLTSA-N 470.694 5.629 30 1 JKEF endogenous,in-man C[C@@H]1CC[C@]2(C(=O)O)CC[C@@H]3C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]2[C@]1(C)O 261496893 LEDUTIHVUWXGHW-FBEQHBMQSA-N 470.650 5.202 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443452 QKQYVHNDOGVWIV-NSJVFKKDSA-N 476.701 8.819 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)nc2-c2ccc(F)c(F)c2)N1 587724617 KIMKWKRSYDBVFH-IPQOISQHSA-N 475.312 5.267 30 1 JKEF Cc1c(C(=O)O)oc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Cl)cc12 587888019 AVVCGJQTHNZVKE-UHFFFAOYSA-N 450.705 5.110 30 1 JKEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc2n1C(=O)OC(C)(C)C 587888360 LNGWMWJDSFCLHR-UHFFFAOYSA-N 471.384 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CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]23C(=O)O[C@@]4(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]1O[C@@]143 2356534062 VXESUSXUCFXNMR-ZKDQKRFRSA-N 470.694 6.206 30 1 JKEF C=C1[C@@H](C)[C@@H]2[C@H]3CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@]2(C)C[C@H]1O 2356603092 XSIUZEYTOYRGHK-YCXXDNLISA-N 456.755 7.386 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356646652 KLJFTUNIPQRKKH-FGDLTZEXSA-N 484.677 6.362 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCCCCC#CC=CCCCCCCCC[C@@H](O)C#CC#CCO 2356788615 CEOMAULPBYBLNQ-CZNDPXEESA-N 492.744 6.478 30 1 JKEF COCCOc1cc2ncc(C#N)c(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OCCOC 13554012 VXEOIAFZWQMOEP-UHFFFAOYSA-N 492.359 5.216 30 1 JKEF O=C(O)[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 13862424 NDCGWDYXJPEWRR-MUUNZHRXSA-N 481.573 5.194 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(O)(CCC)CCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791847 GACBCCSWCXCPKD-ITTRCMFSSA-N 474.726 6.254 30 1 JKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)[C@@H]4O[C@]45[C@@H](CCC(=O)C5(C)C)[C@]3(C=O)CC[C@]12C 59205213 QWTHMZHAIKJOPN-UCFXTKRGSA-N 482.661 5.291 30 1 JKEF Cc1ccc(S(=O)(=O)O[C@H](CN(Cc2ccccc2)C(=O)OC(C)(C)C)c2ccccc2)cc1 73196556 ZEYYHKDHFZDSEB-RUZDIDTESA-N 481.614 5.879 30 1 JKEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2ccc(C#N)cc2)C1 82154835 ALKXXWPLTVOIAT-UXHICEINSA-N 471.580 5.460 30 1 JKEF C=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3[C@@H](C)[C@H](C)CC[C@]3(C(=O)O)CC[C@]21C 95912313 RDOIACMZJPLQIZ-WOPQNJKHSA-N 456.667 5.590 30 1 JKEF biogenic,in-vitro CCCCN/C=C1/C=C(/C=C/C(=O)c2ccc(C)cc2)c2c(ccc3c(C)cc(=O)oc23)C1=O 102432523 QQFPKUIFWMVGNX-JKZRZBHDSA-N 453.538 5.702 30 1 JKEF COc1cc(NC2=C(Cl)C(=O)c3cc4c(cc3C2=O)C(C)(C)CCC4)cc(OC)c1OC 103137978 VYSDUEXKBZEHHE-UHFFFAOYSA-N 455.938 5.268 30 1 JKEF COc1ccc(OC)c([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2/C(O)=N/c2cccc(C)n2)c1 103941475 FCHWZXGZZQZGKK-DEOSSOPVSA-N 461.562 6.140 30 1 JKEF CCCCCCOc1ccc(-n2c(O)cc(SC(=N)N/N=C(\C)c3cccs3)c2O)cc1 169691990 IPINQMRIPIIEFY-PCLIKHOPSA-N 472.636 5.950 30 1 JKEF CC(C)=CCC/C(C)=C/[C@H](c1cc(O)cc(C)c1O)c1oc2c(c1C)C[C@@]1(C)[C@@H](C=CC(=O)[C@@H]1C)C2 198963262 AJFNQWIABGIIHT-BUWKUGRPSA-N 488.668 7.628 30 1 JKEF N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F 201217440 RERNQPGOCICOTR-UHFFFAOYSA-N 468.494 6.221 30 1 JKEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CCC[C@]1(C)O[C@@H](C(C)(C)O)CC1=O 238783733 OLSVQUVPVVOGCZ-VRACMSQJSA-N 472.622 5.161 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[N@+]2(C)C=CN=C2)C1 253639401 FKGFORWRMLUHHT-ILJQZKEFSA-N 463.771 8.019 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]12 255278203 WWEMFYLPFNYWQB-NQCWCOLWSA-N 484.765 7.566 30 1 JKEF N=C(N)c1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c1 586975566 FUVKLNJVJTVXLY-UHFFFAOYSA-N 467.758 5.376 30 1 JKEF COC(=O)c1ccc(Oc2ccc3nc(-c4cccc(CNc5ncccc5C#N)c4)[nH]c3c2)cc1 587230154 IEZUCQHUIUUTAS-UHFFFAOYSA-N 475.508 5.688 30 1 JKEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCN(Cc4ccccc4)CC3)c(C#N)c1)CC2=O 587473985 DOBJHKJMMVYBMS-GDLZYMKVSA-N 481.596 5.245 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529118 JHSAZWDPEYIAEJ-WELLSZROSA-N 458.642 6.801 30 1 JKEF C#CCOc1c(CC=C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587599555 XVVPUZHCURJXOP-RBJSKKJNSA-N 456.494 5.234 30 1 JKEF Cc1cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CC(F)(F)F 587710061 QGPHBODTLMRWNL-WLRWDXFRSA-N 458.297 5.260 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)N1 587710374 RYCSPTAHENGRRQ-UHLUBPPHSA-N 468.182 5.130 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C(=NN)c1ccccc1)c1ccccc1 961777898 OTHMSGXLDOBSQG-PMERELPUSA-N 482.628 5.445 30 1 JKEF CCCN1[C@H](C)Cc2ccccc2[C@@]12/C(=C\NCc1ccc(C(=O)O)cc1)C(=O)c1ccccc12 963239571 XHEYXJJYUQCIBR-DYOXUXBVSA-N 466.581 5.155 30 1 JKEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 963613182 UJIUBVRHNXQTIU-AMIZOPFISA-N 489.325 5.557 30 1 JKEF COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)c1 1772635219 YAOCSLKSDQWXLX-UTLPMFLDSA-N 491.509 7.021 30 1 JKEF N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)C1CCCCC1 1857632702 ZYDIWOIEODZYSS-UHFFFAOYSA-N 459.593 7.261 30 1 JKEF C=CCOc1ccc(/C=C/C(=O)c2ccc(/C=C/C(=O)c3ccc(OCC=C)cc3)cc2)cc1 1857771210 DIYVTXHZDSTKIM-LQGKIZFRSA-N 450.534 6.608 30 1 JKEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(N2C=C3C(Cc4ccccc4)=CN=C3C2)c1 2356829126 IVDCCGZUEHAHGX-UHFFFAOYSA-N 484.596 5.808 30 1 JKEF COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccccc4OC)ccc3n2C)c1 61949519 DNYMMATZSRHHIP-UHFFFAOYSA-N 479.601 6.999 30 3 JKEF CCn1c2ccccc2c2cc(N=C3S[C@H](CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21 263592183 OUEYMVMJDVMZAW-XMMPIXPASA-N 486.597 5.413 30 3 JKEF aggregator CCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OCC 13538441 GVWXQEVWTJEGNA-UHFFFAOYSA-N 479.993 6.186 30 1 JKEF O=C1C(Sc2cccc3ccccc23)=C(Sc2cccc3ccccc23)C(=O)c2ccccc21 26733256 VSDMLEXSHGVFRR-UHFFFAOYSA-N 474.606 8.168 30 1 JKEF N#Cc1cc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1 28339250 SGNSBIINTHBCRE-UHFFFAOYSA-N 485.292 7.590 30 1 JKEF Cc1ccccc1-c1cc([C@@H](OCc2ccc(-c3ccccc3)cc2)c2cncn2C)ccc1C#N 28349004 JLQFXAIOFXEXRU-JGCGQSQUSA-N 469.588 7.240 30 1 JKEF C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28705103 RLDIECPQAYAUKV-NPMXOYFQSA-N 457.788 6.663 30 1 JKEF CCN(CC)CC#CCCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1 29328183 LJRVAQPGSKBHBP-UHFFFAOYSA-N 453.717 6.004 30 1 JKEF CC(=O)O[C@H](/C=C(\C)CCC[C@H](C)C(=O)/C=C/C(C)(C)O)C/C(C)=C/Cc1cc(O)cc(C)c1O 34310450 OPIYXSQJCDQUME-XFUFOPAYSA-N 486.649 5.866 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccccc1 49067836 FACHCVCZWGGDDC-YNHSGCSHSA-N 470.631 5.109 30 1 JKEF CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 64526736 IAWTZBKMCNEEKL-BDANYOJNSA-N 499.736 6.176 30 1 JKEF CC(C)CN(CC(C)C)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(C#N)cc1 82158946 VTMNCYQVRRFEMB-UHFFFAOYSA-N 476.024 6.035 30 1 JKEF O=C1S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C(=O)N1CC(CC(F)(F)F)CC(F)(F)F 84691039 PGNASGVBCNLHMR-QCDXTXTGSA-N 481.336 5.968 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 85529870 SOWPPACPMKVOEL-XKHWUHGNSA-N 470.694 7.804 30 1 JKEF biogenic,in-vitro COCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 96176734 CQCQHNPWEPUGRQ-SANMLTNESA-N 475.541 5.753 30 1 JKEF CCCCCCCCCCC[N+](C)(C)CCN(C)CC[N+](C)(C)CCCCCCCCCCC 111432623 YVEOMHQIXMDNNU-UHFFFAOYSA-N 483.914 8.133 30 1 JKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc(Cl)cc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endogenous,in-man C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1 473089604 SDRAGSOFYIVJQO-APHAHKARSA-N 465.956 5.049 30 1 JKEF CCOc1ccc(C=Nc2ccc(-c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)cc2)cc1 586996607 OPEYGMNAEWQTHC-UHFFFAOYSA-N 468.556 7.571 30 1 JKEF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCc3ccccc3C#N)c(Br)c1)CC2=O 587456118 KWBSMCREWRCZNF-VWLOTQADSA-N 492.369 6.264 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(OC(F)(F)F)c1 587891766 NYYGEWHNDHNBJB-UHFFFAOYSA-N 481.095 5.365 30 1 JKEF CCCCCCCCCCCCCCC[C@@]1(c2ccccc2)NCCc2c(C(=O)O)cccc21 963124035 PHXCLKRFYMHYOE-HKBQPEDESA-N 463.706 8.255 30 1 JKEF O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)c1ccccc1 1857756634 IRLIOFUSGMSAKM-CAOOACKPSA-N 462.520 7.169 30 1 JKEF O=C(C[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccc(-c2ccccc2)cc1 1911577553 UISVRPQNMXXZPI-JGCGQSQUSA-N 497.574 6.070 30 1 JKEF C=C(C)[C@H](O)[C@@H](O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356400158 ROAPXPDQRHKLCM-CUOODVNZSA-N 472.710 5.290 30 1 JKEF C=C(CC(=O)OC)C(=O)C[C@]1(C)[C@H](C)[C@H](OC(=O)C=Cc2ccccc2)[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12 2356500787 BQVDTHYZGFCERA-SGTQAVPCSA-N 494.628 5.070 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C 2356539883 DXVRFEYOLWHNIF-QURRSGETSA-N 472.710 6.069 30 1 JKEF CC1(C)O[C@@H]1[C@@H]1C[C@@H]([C@@H]2CC[C@@]3(C)[C@]45O[C@@H]4C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]5CC[C@]23C)[C@H](O)O1 2356617736 OSXXGDRBFUKYOI-KYHRSZTASA-N 486.693 5.273 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@H](C)C(=O)C[C@H](O)C(C)(C)O 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587443447 QKQYVHNDOGVWIV-AKGWNBJDSA-N 476.701 8.819 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NC2CCCCC2)c(Cl)c1 587887144 BLMQLSPROWKVSO-UHFFFAOYSA-N 450.797 5.497 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(Cl)cc1I 587895924 XYWYDBHZZRVUSK-UHFFFAOYSA-N 496.534 5.101 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc(Br)cc1)c1cccnc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c1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2ccccc2)c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c4ccoc4)OC(=O)C[C@@]13C[C@H]1C[C@@]2(C)[C@@H](CC(=O)OC)C(C)(C)C1=O 2356773684 GIYOCRCZXRGSAB-GMNZMWMTSA-N 468.590 5.431 30 1 JKEF C=C[C@@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356803091 WSIZSLSBXWNXAY-MOBVLEOWSA-N 462.715 5.081 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 2356821719 GEAOVZUTHMXBFG-QXZYRTLYSA-N 498.704 5.716 30 1 JKEF CC(=CCn1cnc2c1C(=O)N(C)[CH]N2C)CCC=C(C)CCCC(C)=CC(=O)CC(C)C 2356840885 CZNXEFOOODCPMR-UHFFFAOYSA-N 453.651 5.929 30 1 JKEF COC(=O)C[C@H]1c2ccccc2N/C(=N\CCCCCN)N1c1ccc(-c2ccccc2)cc1 13978184 IAVHQTHZEBUNLX-SANMLTNESA-N 456.590 5.375 30 1 JKEF CCOC(=O)C1=C(c2ccccc2F)NC(C)=C(C(=O)SCCc2ccccc2)[C@H]1CC 40914026 MRQFVBCHHKWHAV-LJQANCHMSA-N 453.579 5.506 30 1 JKEF N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CC[C@@H]5CC(=O)O)no2)c1 43206581 ODAGRTXRMUHDND-GFCCVEGCSA-N 468.391 5.160 30 1 JKEF in-vivo CCCCCCCCCCCCCCCCOC[C@H](O)CO[P@](=O)(O)CCC[N+](C)(C)C 44406693 NRORNUUDTYFBNG-VWLOTQADSA-O 480.691 6.144 30 1 JKEF CC(C)CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 45390786 DPXITRVBJLQXDO-FQEVSTJZSA-N 499.986 5.297 30 1 JKEF COc1ccc(-c2noc(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)n2)cc1 72109690 JDPBFYPOTBVWBU-UHFFFAOYSA-N 468.296 6.295 30 1 JKEF Clc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 84671389 UOCURHMBWLKHGX-UQQQWYQISA-N 473.787 5.334 30 1 JKEF O=C(/C=C\c1ccc(O)c(-c2cc(CCC(=O)c3ccccc3O)ccc2O)c1)c1ccccc1O 95912875 LXFWAEYIKKRNJT-LCYFTJDESA-N 480.516 5.888 30 1 JKEF biogenic,in-vitro CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cc4ccccc4o2)[C@@]13C(=O)O 100940040 AXUUFLBOIUVZJC-YGWYIJQTSA-N 490.596 5.904 30 1 JKEF C[C@@H]1[C@@H](NC(=O)c2cnc(NCc3ccccc3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C 105181054 CHDSTBUHSMGLHD-XHPZSVGJSA-N 465.601 5.428 30 1 JKEF C=CCN1[C@H]2CCC[C@H]1CN([C@@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)CC2 117715223 WLYRPZMYTPWHMM-YCVJPRETSA-N 475.677 5.381 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](C=O)[C@]43C)[C@H]12 118937482 SLWJVQQNDGLXTK-HEPWTLDQSA-N 470.694 6.124 30 1 JKEF endogenous,in-man CCN(CC)[C@@H](C#N)c1ccc(/C=C/C(=O)/C=C/c2ccc([C@H](C#N)N(CC)CC)cc2C)c(C)c1 169699857 TVCXRBAIBUBMNN-QDZUELJUSA-N 482.672 6.412 30 1 JKEF CC(C)C1=C2C3=C(C(=O)[C@]24CC[C@]2(C(C)C)C[C@H]42)[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)C3=C(O)C1=O 238766772 CDBDDJJFIHXISK-GRNDGOIUSA-N 464.646 5.863 30 1 JKEF C=C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]12C)C(C)C 238773777 MOWVPMLDWHFFFT-FHFGISFWSA-N 472.754 8.036 30 1 JKEF CC[C@H](C1=C(O)O[C@H]2CCCCC[C@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 253791597 STAQXBCHGVFYGC-ZRBLBEILSA-N 480.586 5.170 30 1 JKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(Cl)cc1Cl 299825462 MGSHNLSWWBDWAE-OERKLMEASA-N 468.509 8.601 30 1 JKEF COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4cccc(Cl)c4)n3)c2C#N)cc1 473137684 ZKFQUSYCGRBKLO-UHFFFAOYSA-N 490.013 6.152 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(Cl)c(F)cc1Cl 473194431 FBAFUKNBIVMHBG-UHFFFAOYSA-N 456.257 5.131 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(C(F)(F)C(F)(F)C(F)(F)F)N1 587710240 QVBZHOZQFLHFFM-HWPZZCPQSA-N 488.216 6.199 30 1 JKEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)c1ccccc1C 587883122 XKHPVAJCZOUOOK-UHFFFAOYSA-N 466.364 5.252 30 1 JKEF O=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886180 FPTFGSBACOSEFR-UHFFFAOYSA-N 495.793 6.318 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(Br)c1OCc1ccc(C(=O)O)cc1 587899781 HDEDXOFWSZAAPF-UHFFFAOYSA-N 485.761 6.097 30 1 JKEF CCCCCCCCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC 653787288 CMELQANRLLLAHK-UHFFFAOYSA-N 460.590 6.197 30 1 JKEF O=C(O)CCCC[C@]1(CC[C@H]2C=CC(=O)[C@@H]2CCC(=O)O)NCCc2cccc(-c3ccccc3)c21 962664729 HNARUFPRPVSCOR-WPJFONKGSA-N 489.612 5.356 30 1 JKEF CN1CCN(Cc2ccc([C@]3(C4CC4)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2)CC1 963191770 HYEDZAGKWVNZTN-ACHIHNKUSA-N 476.668 5.211 30 1 JKEF Cc1ccc(O)c(C(=O)C[C@@]2(c3ccccc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963202083 HMYHHVGMAKHQOS-QLWXXVCSSA-N 472.588 6.340 30 1 JKEF Cc1cccnc1[C@@]1(c2ccc(C#N)cc2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862698 DUSFICGUCRRCJH-AYWVHJORSA-N 497.595 5.499 30 1 JKEF CCOc1ccc2c(c1)Oc1cc(O)ccc1[C@@]21c2ccccc2C(=O)N1/N=C/c1ccc(OC)cc1 1772597944 IGSARUQGWUFZGI-HQUMBPMSSA-N 492.531 5.687 30 1 JKEF COc1ccc(C(=O)/C=C/c2ccc(OCCCN3CCCc4ccccc43)c(OC)c2)cc1 1772613396 QVODHRCONKKYLI-MHWRWJLKSA-N 457.570 5.822 30 1 JKEF CCN(CC)CCNC(=O)[C@@H]1CC(C(CC)(CC)c2ccc(C#C[C@@](C)(O)CC)c(C)c2)=CN1CC 1857578214 RNYPYXHYDLIBPE-JDXGNMNLSA-N 495.752 5.001 30 1 JKEF Cc1ccccc1/C=C1\CN(C(=S)NCCc2ccccc2)C/C(=C\c2ccccc2C)C1=O 1857611577 YGHIJDKMAARDOA-UKOHILRMSA-N 466.650 5.772 30 1 JKEF CCCCCCC=CCCCC[C@H](CCN)[C@H](CC(=O)O)CC1(c2ccccc2)CCCCC1 2356313792 BBHNJONISUGPBS-VSGBNLITSA-N 469.754 8.422 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@H](CNC(=N)NC)C[C@]34CC[C@H](CCO)C4)s2)s1 2356352932 DZNNEKSXCIOOSH-ISRZLLHTSA-N 497.730 5.360 30 1 JKEF CCCCCCCCCCCCCCCCCCC=CCCCCCCCCOC(=O)CC 2356395636 VGOCQBQEJLONFQ-UHFFFAOYSA-N 464.819 10.878 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@@H]([C@H](C)[C@H](O)CCC(C)C)[C@]21C 2356409624 NRRMFNHBHDWZNM-YTHBMIPHSA-N 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C=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@]23C)[C@@]1(C)CCC(=O)OC 169309819 UGJXEHKMCJXGAZ-VLLJQWDGSA-N 488.665 5.184 30 1 JKEF COC(=O)[C@@H]1C(C)=NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 169728305 RYAAZIWNSRZHNY-WKNQFTJWSA-N 492.619 6.168 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 238747272 QMHCWDVPABYZMC-ZBXZNUPFSA-N 470.694 6.413 30 1 JKEF CC1(C)CC[C@@]2(CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C2=O)C1 238747700 DVSAEWSTSCPHTG-CWCRSPDGSA-N 458.683 5.044 30 1 JKEF FC(F)(F)c1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1Br 587090308 QPFVFOBSUKWLHP-UHFFFAOYSA-N 483.050 6.269 30 1 JKEF Fc1c(F)c(F)c2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc2c1F 587109959 LCICUNDIUDCQKS-UHFFFAOYSA-N 494.288 7.616 30 1 JKEF Nc1c(F)c(F)cc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1F 587137254 WDRCIZMMVZCHME-UHFFFAOYSA-N 468.332 5.640 30 1 JKEF CCCCCCCCNC(=S)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587670666 PXUUDPSDIFQQGY-UHFFFAOYSA-N 480.678 5.698 30 1 JKEF C=CCc1ccc(O[C@H](C)C(=O)n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)c(OC)c1 587864448 JYBVNWOTPFDOIM-MRXNPFEDSA-N 474.479 5.812 30 1 JKEF CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)[C@H]1O[C@@]1(c1ccc(Br)cc1)C3=O 1857559066 FCPHBMPSRIUCCY-RPBOFIJWSA-N 460.327 5.811 30 1 JKEF COc1ccc(F)c(F)c1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857578833 BPNCWGAIPBSFMQ-UHFFFAOYSA-N 499.464 5.423 30 1 JKEF CCN1C(=O)N(CC)[C@@H]2[C@@H]1N=C(SCc1ccc(Cl)cc1)N2/N=C/C=C/c1ccccc1OC 1857643125 PMSSSWJWLASYKK-HKGRVAPBSA-N 498.052 5.382 30 1 JKEF COc1nc(CC=C(C)CC(C)=CC(C)=C[C@H](C)[C@H](O)[C@@]2(C)O[C@H]2C(C)C)c(C)c(O)c1OC 2356408871 RFTFEALLKIDHER-RSGKYCQNSA-N 473.654 5.695 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 2356471806 ZNENPUJXYJMWKZ-ZYGKIPCSSA-N 468.678 6.931 30 1 JKEF C[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)C(=C(O)C(=O)[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@H]2[C@@H]1C 2356520789 YZJCDGFQDGSYCC-BYGUPKMMSA-N 472.710 6.060 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C[C@H](O)[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C)[C@@H]1CC3=O)[C@H](C)C(=O)OC 2356571471 RYROPCNVGGONIU-WAGBQMPJSA-N 486.693 5.248 30 1 JKEF C=C1CC[C@@H]2[C@](C)(COC(=O)C=Cc3ccc(O)c(O)c3)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 2356649500 OGSUKCAEIRKSMH-UYABMCOOSA-N 484.633 6.324 30 1 JKEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)C=CCC(C)C)C1=O 2356650849 TWCNAOPINFLZPU-SLRBLVADSA-N 456.667 5.887 30 1 JKEF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@@H]3CC(=NO)[C@@]2(O)C1 2356756070 QGVHVXRQEBXHEC-HKNSTTOVSA-N 475.714 6.594 30 1 JKEF O=C(C[C@@H]1S/C(=N/CCc2ccccc2)N(/N=C/c2cccs2)C1=O)Nc1ccc(Cl)cc1 13138624 JIMHUICIZFHDAF-GSAMVJOTSA-N 497.045 5.307 30 3 JKEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@H](C(C)(C)C=C)[C@@H](c1ccc(O)c(OC)c1)O3 13370122 IVPNQUAZPQHETD-BVAGGSTKSA-N 492.568 6.073 30 1 JKEF biogenic Cc1cc(Br)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(Br)c1 26376246 FLASTNKOHXAOAT-UHFFFAOYSA-N 460.133 5.064 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 28637687 MNTXXDIFDSUEQG-XPWPCRGASA-N 476.749 7.140 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3cc(Cl)ccc3c(N[C@H](C)C(=O)O)c2C#N)cc1 28897679 GKPCZGZPLOGYCG-MRXNPFEDSA-N 471.944 6.378 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 29240955 DFOWDEBIOXYKFC-QDZDASSFSA-N 458.727 6.875 30 1 JKEF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cccc(C(F)(F)F)c2[nH]1)C(F)(F)F 34325547 WPABLAUGQPSKHQ-OAQYLSRUSA-N 477.420 6.538 30 1 JKEF CCCCCCCCCCCCCCCCOC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C 36350054 SSXWGFNAOISPQY-UHFFFAOYSA-N 487.769 9.287 30 1 JKEF CC[C@H](C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)C=C3)[C@](C)(C[C@@H](CC=C(C)C)[C@]1(C)CCC=C(C)C)C2=O 40393128 RGSVQMYTCISWQL-JCCIXPGGSA-N 494.716 7.494 30 1 JKEF CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC(C)=O 44361090 VSAGFURGDFIYMO-HJOGWXRNSA-N 453.664 5.857 30 1 JKEF N#Cc1ccc(-c2nc(Nc3cccc4c3C[C@H](O)CC4)oc2-c2ccc(C(F)(F)F)cc2)cc1 53242973 KVUKMCYRADIGGS-OAQYLSRUSA-N 475.470 6.492 30 1 JKEF O=S(=O)(/N=C(\O)[C@@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1)c1ccccc1 72175686 HQBQTZGFLQRGDX-IBGZPJMESA-N 475.016 6.129 30 1 JKEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 96176614 WHISATPVVSSQIO-VWLOTQADSA-N 491.609 5.874 30 1 JKEF Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)o1 96176713 DCRBSOBENPSCSJ-DEOSSOPVSA-N 481.495 6.372 30 1 JKEF COCCOc1ncccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 96176823 UAIWOCBDPJLEKS-HSZRJFAPSA-N 492.597 5.269 30 1 JKEF COc1cc(/C=C/C(=O)/C=C/c2ccc(O[C@@H]3CCCCO3)c(OC)c2)ccc1O[C@@H]1CCCCO1 96273103 SXUDATWRYUURAA-DAHQZROYSA-N 494.584 5.810 30 1 JKEF C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)/C=C4/C=C(C)C(=O)O4)[C@]3(C)CC[C@@H]2[C@@]1(C)CCC(=O)O 136200780 SEDSTERUSLKVFG-LFPJXKQESA-N 464.646 7.156 30 1 JKEF Cc1ccc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc1NC(=O)c1cnoc1C 473247181 APKLWPOQVMHJFD-UHFFFAOYSA-N 468.538 5.819 30 1 JKEF COc1cncc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586979286 VUTDLAQAQAAECD-UHFFFAOYSA-N 456.731 5.495 30 1 JKEF CCCCCCCCOc1cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2cc1Br 587016289 JFGCNSKKGCZBQP-IBGZPJMESA-N 478.456 7.040 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC(=O)c1coc2cc(C#N)ccc12 587279645 YWOTYNXATUREHD-UHFFFAOYSA-N 465.722 10.309 30 1 JKEF Cc1ccc(C)n1-c1ccsc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610848 FAHZVDCPXGAJFW-ATIYNZHBSA-N 456.523 5.632 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nnc(S)n2C2CCCCC2)cc1 587896848 QNJPDVXUKHPHTH-UHFFFAOYSA-N 499.467 5.756 30 1 JKEF COc1cc2c(cc1OC)[C@](C[C@H](C#N)c1ccc(Cl)cc1)(c1ccccc1)N(C)[C@H](C)C2 962625389 MDADYIFGCZHXAR-VVDSWQSDSA-N 461.005 6.175 30 1 JKEF CCOC(=O)CCCCCC[C@]1(c2cccc(C#N)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962630942 ITYLUWZSHJFLPE-LGGPFLRQSA-N 478.633 5.599 30 1 JKEF N#C[C@@H](c1ccc2ccccc2n1)[C@@]1(c2cc3ccccc3o2)c2ccsc2CCN1C(N)=O 962712048 NJKHSPBDEMNBPI-CCLHPLFOSA-N 464.550 5.530 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCc2ccccc2SC)(c2ccc(C#N)cc2)N1 962946198 KOVZPVGSWQJNIW-RNWIMVQKSA-N 451.639 6.562 30 1 JKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(CN3CCN(C)CC3)cc2)(c2cccc(C#N)c2)N1 962948042 DAFSDXRYBYFOOP-QVWWMRLHSA-N 489.667 5.003 30 1 JKEF CCCCCCCCCCCCCC[C@H]1c2cc(OC)ccc2CCN1Cc1ccc(F)cc1 963304776 VNOBQJYLCRLPKB-HKBQPEDESA-N 467.713 9.025 30 1 JKEF CC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3[C@@]23NCCc2cc(Cl)ccc23)cc1 963390112 FSEQBESZDOSKHZ-AREMUKBSSA-N 463.364 5.691 30 1 JKEF C/C(=N\Nc1nc(SCc2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1O 1772586813 KQVCEDXBRDLPGQ-RDRPBHBLSA-N 481.585 5.104 30 1 JKEF C=C1[C@@H]2C[C@@H]3C(=CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@]2(C)CC[C@@H]1[C@H](C)C[C@@H]1C=C(C)C(=O)O1 1772601626 MYJZULRZDSHOPG-YPQAZMQZSA-N 452.679 6.626 30 1 JKEF O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Br)cc3)c(-c3ccccc3)n2)cc1 1772616101 TUEGGSJXUSAMOY-AFUMVMLFSA-N 461.319 5.446 30 1 JKEF CCCCCCC=CCCC[C@H](CNC)[C@H](CCN)[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1 2356297270 QVQBAQMAAKEMJL-QVKOCQLISA-N 498.796 7.477 30 1 JKEF C[C@@H]1CN=C([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)[C@]2(C1)O[C@@H]2C 2356614404 SRGGAOPAJJPYRZ-XNWGKXDQSA-N 455.683 5.460 30 1 JKEF CC1(C)[C@@H](O)CC(=O)[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C=O)CC[C@]3(C(=O)O)CC[C@]21C 2356630795 DSEIMSKTKHPAMY-WCWJILLASA-N 484.677 5.592 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@]3(C)[C@H](O)C[C@@]23C[C@]13CCC(=O)O 2356662614 YPWXGVGDDGKKHI-NVKGNGADSA-N 456.711 7.400 30 1 JKEF CC(C)[C@H](C)[C@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O 2356721550 ILNLAZZDTZFCBE-ZOOYELQUSA-N 472.710 5.001 30 1 JKEF CC(Nc1ccc(Oc2ccc(NC(C)=C3C(=O)C[C@@H]4[C@@H]3C4(C)C)cc2)cc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356764715 GSPOOWCSWCUDEK-PEMRLZPOSA-N 496.651 7.341 30 1 JKEF CCCC[C@@H]1Cc2cc(OC)ccc2-c2c(/C=N/Cc3ccccc3)c3ccc(OC)cc3n21 13606389 OOZBGNAEKJAEMB-LPCYTTORSA-N 452.598 7.232 30 1 JKEF COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 31872725 OLRVJGHTEQBRGJ-VWLOTQADSA-N 473.532 5.281 30 1 JKEF C#Cc1c(C(=O)NN2C[C@H]3CCC[C@H]3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 36294667 ULRUFKHACATFKA-IYBDPMFKSA-N 499.829 5.858 30 1 JKEF CCCCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 36349831 LPQVAVPSPDUKLD-UHFFFAOYSA-N 450.711 9.651 30 1 JKEF CCCCCCCCCCCC[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)(C)C 43361998 XZWQPSTVLGAYJW-BJKOFHAPSA-N 477.690 5.511 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc(C)cc1)C2=O 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456.405 7.166 30 1 JKEF C[N+]1(CCCOCc2ccccc2)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505095 BWVYXPYWNXXIEZ-NUJIJUOJSA-N 479.688 6.881 30 1 JKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 104070758 LVVOCVVADIHPPN-DVSFFSCISA-N 490.394 5.965 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 118915246 RLRGKMMFFVWPHT-YDYKVNRCSA-N 470.738 7.480 30 1 JKEF in-vitro C=C1C[C@]2(CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]5[C@@H](C)CCCC(C)C)[C@@H]4CC[C@@H]3C2)OC1=O 118919992 AERHKQHYAJAIQJ-CJKRDWOSSA-N 454.739 8.350 30 1 JKEF CC(=O)O[C@H]1[C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12OC(=O)[C@@H](C)[C@H]2C 255212016 GHGAUOFSOCIDAM-ZHLMLIHLSA-N 496.644 5.012 30 1 JKEF C=C(C)[C@H](/C=C/[C@H](C)[C@@H]1CC[C@H]2C3=CC[C@H]4C[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)CC 255284898 YOXXESRXSQRNHU-JAUUYMGGSA-N 452.723 8.292 30 1 JKEF N#Cc1cc(Cl)c2nc(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)[nH]c2c1 587108842 AJGSLDOWARZOFN-UHFFFAOYSA-N 481.783 7.585 30 1 JKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(C)n(-c3ccc(OC(F)F)cc3)c1C)CC2=O 587464967 DAGUTUKSRDJEEL-MHZLTWQESA-N 480.511 6.128 30 1 JKEF COc1cc(-c2nn(CCC#N)cc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(F)F 587505637 MGEHGMVTHXVGAP-HSZRJFAPSA-N 493.510 5.659 30 1 JKEF C=CCCOc1cc(Br)ccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587679119 LZYVFYNIAHCGPC-YUNKPMOVSA-N 469.192 5.929 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(Br)cc2F)N1 587714887 GHUBKLPLULYXGG-MGNBDDOMSA-N 456.128 5.181 30 1 JKEF CC(C)=CCC/C(C)=C\COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587881394 WVFAAZIXIWCSLP-BKUYFWCQSA-N 498.450 6.588 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc([C@H](N)N=O)cc2[nH]1 587960188 OTXBZUSFVSJISS-MQGJRLHQSA-N 468.730 9.037 30 1 JKEF COc1cc2c(cc1OC)[C@](C)(c1c(C)oc(N)c1C#N)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682008 YEDYYGQLZYWBNO-RUZDIDTESA-N 499.489 5.040 30 1 JKEF CC1(C)OB(c2c[nH]c([C@@]3(C(Cl)(Cl)Cl)c4ccc(F)cc4C[C@H]4CCCN43)c2)OC1(C)C 963093637 ANCGWXIAIXLJAG-VGOFRKELSA-N 499.650 5.087 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccsc1)c1c(Cl)cccc1Cl 963192006 PQPYLZZQGKWIKM-VPUSJEBWSA-N 475.444 7.470 30 1 JKEF CCCCCCC(=O)Oc1ccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963195595 PCYWKBIUWNIURD-DGPALRBDSA-N 452.598 6.775 30 1 JKEF O=C(/C=C/c1c(OCc2cn(Cc3ccccc3)nn2)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 1857630572 MHMHAPFOYCUMDD-FOCLMDBBSA-N 490.519 5.863 30 1 JKEF COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(OC)c(OC)c3)c2)c(F)c1 1857754874 QHVUCCZUTSCHRQ-YKXBDCQTSA-N 464.489 5.388 30 1 JKEF COc1cc2c(cc1O)[C@@H](c1ccccc1)C#CC[C@H](CCC1CCCCC1)C(=O)CC(=O)CC2 2356356585 MGXRNCQLNSQOER-SHQCIBLASA-N 472.625 6.377 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(=O)O 2356453473 ZLKQLOYEUXWDJK-SEBZOJKWSA-N 470.694 6.413 30 1 JKEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)C=C[C@H](C)C(C)C)C1=O 2356603467 HVBGVUIALRKBTG-DOEAHOOZSA-N 470.694 6.133 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356666090 JHLFBTHILYSMRW-NYMRCPJMSA-N 458.727 5.968 30 1 JKEF C=C1[C@H]2CC[C@H]3[C@@](C2)([C@@H](OC(=O)C(C)=CC)C[C@H]2[C@@](C)(C(=O)O)CCC[C@]23C)[C@H]1OC(C)=O 2356707350 SFZBVMQDIRVKBD-DKAJAJGVSA-N 458.595 5.070 30 1 JKEF N#Cc1cccc(-c2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1 13648101 XEZTZOZLTARYHV-UHFFFAOYSA-N 496.508 6.517 30 1 JKEF C=CCNc1nc(NCC=C)nc(N2CCC(NC[C@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 13650736 XBYPJJQIYFPUCD-VWLOTQADSA-N 493.675 5.129 30 1 JKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC[C@](C)(O)C(F)(F)F 38791662 WBWNQJTXNKZCBN-BTRMKULASA-N 454.617 7.276 30 1 JKEF C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 39932687 SPAFDBFMKFHNFF-YJKZYKOJSA-N 489.015 6.091 30 1 JKEF CCCCCCCCCCCCCCCCOC[C@H](COCCCC[n+]1ccccc1)OCC 42784633 AOSUQYQPEFGRPR-SSEXGKCCSA-N 478.782 7.674 30 1 JKEF Cc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(c6ccc(C#N)cn6)CC5)c4)s3)nc12 45202328 XHLRFAYUDHSUCN-UHFFFAOYSA-N 490.636 5.856 30 1 JKEF O=C(/C(=C\c1ccc(Cl)cc1)SCc1ccc(Br)cc1)c1ccccc1Cl 64516468 FGEKPRHIMWSTMV-FYJGNVAPSA-N 478.238 7.913 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 82230894 LYGTZVDJDBSHNK-QRVIPAJUSA-N 471.981 5.669 30 1 JKEF CCCCc1[o+]c(CCc2ccc(O)c(OCC[C+]3C=C([C@H](C)CCNC)C=N3)c2)c[c-]1CO 85624416 ZOEMLWXMKKLOPR-HXUWFJFHSA-O 467.630 5.163 30 1 JKEF biogenic,in-vitro COc1cc(F)ccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176677 ZYZTUDJALHAEDP-QFIPXVFZSA-N 451.519 5.688 30 1 JKEF O=C(/C=C/c1ccc(/C=N/c2cccc(F)c2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O 103237448 ZBWSBZSFGWKPHF-YUVCGMHUSA-N 459.476 6.248 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCC[C@@H](C)CCC 136833521 NIPDQYCBQMWKIJ-ACHIHNKUSA-N 450.880 12.441 30 1 JKEF C=C(C)[C@@H]1CC[C@H]2[C@]3(C)C[C@H](O)/C(=C4\CCC=C(C)C(=O)OC4)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 238766191 WGHZZYYUPHHROZ-ABSGMZOTSA-N 482.661 5.981 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@]45C[C@]35CC[C@]12C 255264807 SLFMBUBDOYEWDU-MROMSMHUSA-N 452.767 9.013 30 1 JKEF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(C#N)cc(Br)c3[nH]1)C(=O)OC2 586915817 RVGQVIWNPPWFQA-QCDXTXTGSA-N 496.361 5.012 30 1 JKEF CC(C)Cn1c(SCc2nc3cc(Cl)nc(C#N)c3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965578 SDHFNBJODXCZLJ-UHFFFAOYSA-N 492.823 5.997 30 1 JKEF O=C(CSCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587114783 ZFLXYLRLWPEGGZ-UHFFFAOYSA-N 484.372 5.503 30 1 JKEF C#CCN(Cc1nc2ccc(Oc3ccccc3)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193064 ABCUUXIWEQKJFP-UHFFFAOYSA-N 499.570 6.740 30 1 JKEF CCCCCCC[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587489717 PNTWGQVKIJZWOB-HKBQPEDESA-N 456.626 8.233 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(C(F)(F)C(F)(F)C(F)(F)F)N1 587710242 QVBZHOZQFLHFFM-QFYYESIMSA-N 488.216 6.199 30 1 JKEF CCCCCCCCCC[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587812669 KGNFCBRQGDKMDQ-FQRUVTKNSA-N 460.475 7.897 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)/C(=C\c1ccccc1)C(=O)c1ccc(C(=O)O)cc12 587829956 ZDLQKVVQNKEMJS-KKEMUKMDSA-N 492.344 5.344 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c(Br)c1 587893141 UQCYEZQGBQVOPA-UHFFFAOYSA-N 465.096 5.485 30 1 JKEF C=CCOc1ccc(OCC=C)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587936862 YGDDAVISCUKBKZ-UHFFFAOYSA-N 472.564 5.657 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2nc(C#N)c(C#N)nc2[nH]1 587958772 HVWKPVOYHRLLNP-KTKRTIGZSA-N 462.686 7.847 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(F)cc(C(=O)O)c2[nH]1 587959430 LZENCDKIEHDAAR-KTKRTIGZSA-N 472.689 9.151 30 1 JKEF CC(=O)C1=C(CNc2ccc(C(=O)/C=C/c3ccccc3)cc2)N(C)C(=O)N[C@H]1c1ccccc1 653737351 AQUDOTUBCSUMSI-LLVWBFNDSA-N 465.553 5.234 30 1 JKEF C=CCN(C[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)C(=O)OCc1ccccc1 962634162 HHBHRVCVJMZSQR-PXJZQJOASA-N 467.613 5.299 30 1 JKEF CN1CCN(Cc2cccc([C@@]3(C4CCC4)c4ccccc4CCN3[C@H](C#N)c3ccccc3)c2)CC1 963193855 LZHHLZYFXHTIJN-SAIUNTKASA-N 490.695 5.601 30 1 JKEF CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2/C(=N/O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 1911582783 WZWKZEPWZRNCHC-VDCJBXGPSA-N 489.741 6.181 30 1 JKEF CCCCCCC=CCCC[C@H](CNC)[C@H](CCN)[C@@H](CC(=O)O)CC1(c2ccccc2)CCCC1 2356297271 QVQBAQMAAKEMJL-UNRZKBSHSA-N 498.796 7.477 30 1 JKEF C[C@@]12CCC[C@H]3C[C@@]4(O1)[C@H]1C[C@@H](Cc5ccc(O)cc5CC#C[C@H]4[C@@H](N)[C@H]32)CC2(CCCC2)C1 2356364338 VWJXZVBZSUAZPR-RDMJVQQBSA-N 459.674 5.762 30 1 JKEF CC(=CC(=O)CC(C)C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 2356430911 VYQCXVOCHCSVIL-RTPHBITRSA-N 482.661 5.195 30 1 JKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](C)C(=O)[C@](C)(O)[C@@]3(C)CC[C@]12C 2356483039 WGRBTQZKYUWWOL-HWZJCKEPSA-N 450.619 5.783 30 1 JKEF C=C1CC[C@@H](C[C@@H]2C(=C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)[C@](C)(C(=O)O)[C@H]1CCC(C)=CCO 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CC1=C[C@]2(C[C@H](C)[C@@H]3[C@H](C[C@]4(C)C5=C6[C@H](C[C@]34C)OC3=CC(=O)C(C)(C)[C@H](CC5)[C@@]36C)O2)OC1=O 2356865725 WLZQKXJQTOONOM-AMFKGWGNSA-N 478.629 5.652 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 2775841 RMQFSVTYXJBZAY-LNZCFHGRSA-N 481.976 6.209 30 1 JKEF Cc1cc(SC2=C(O)O[C@@](CCc3csc(N)n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 38146812 ICBLZUSJMSRPAG-RUZDIDTESA-N 490.691 5.660 30 1 JKEF Fc1cccc([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1F 43335183 ZORXDXJSPINJEQ-SFHVURJKSA-N 468.388 5.166 30 1 JKEF CC[C@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 44221209 DDTYBJFSDYIZRF-RHTXAHTFSA-N 462.715 5.178 30 1 JKEF CCc1ccccc1/N=C1\S/C(=C\c2cccc(OCC(=O)O)c2)C(=O)N1c1ccccc1CC 49113921 KTTRQVZRWTZTFM-HZPABMAHSA-N 486.593 6.083 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 58655424 WOJPQMHAJQJQJK-KVTXLEOFSA-N 482.668 5.807 30 1 JKEF Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCCN5)cc34)cc2Cl)c1 59114934 TWIUFSQIKGYUBP-GOSISDBHSA-N 478.980 5.910 30 1 JKEF CC(C)N(CCN(C(=O)Nc1cccc(F)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C 64437732 DANZSPBLGVMJBV-JPZGVGIDSA-N 476.640 6.160 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCC 85974334 KEXVEKKEEPRUMX-JHOUSYSJSA-N 496.905 11.061 30 1 JKEF endogenous,in-man CC/C(=N\CCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)C1=C(O)C[C@H](c2ccccc2)CC1=O 96299564 QOOSVIVIJUCMBG-YMZTYVNRSA-N 484.518 6.727 30 1 JKEF CC/C=N/c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 98082638 ZFFBMDNTMRTFOC-STBIYBPSSA-N 463.589 6.387 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1cccc(C)c1)=C1/C(=O)O[C@H](CO)C1=O 101515459 OEECGLYZTWBFHW-ORDRXGECSA-N 471.682 6.307 30 1 JKEF CO/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1 103276203 GHTAITHOPJKAOI-COEJQBHMSA-N 454.370 6.097 30 1 JKEF CC(C)c1ccoc1C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@@]21C 135642575 NNQATDLHEVXZGQ-HSIUUWGFSA-N 468.634 6.536 30 1 JKEF Cc1cc(C2CCC2)c(-c2nc3c([nH]2)COCC3)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 150333676 KFUHWMREETWYEE-UHFFFAOYSA-N 498.602 5.698 30 1 JKEF N/C(=N\N=C\c1ccc(SC(F)(F)F)cc1)N/N=C/c1ccc(SC(F)(F)F)cc1 219151087 ACPPTNRLMLATOX-ZZULHHKVSA-N 465.448 5.183 30 1 JKEF CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2O[C@@H](C(C)(C)O)C3)C1(C)C 238767253 MESHGQQXCNDCKR-QZCUNMBESA-N 484.677 5.909 30 1 JKEF CC(C)=CCOC1=CC(O)=C(C(=O)CO)C(=O)[C@@]1(CC=C(C)C)C/C=C(\C)CC/C=C(\C)CO 238786252 NLOGFUUOBHKOGN-FTLXIVKFSA-N 472.622 5.207 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C(C)C)CC[C@]4(C)CC[C@]23C)C1(C)C 255240013 MXLUEJHRMUXZTF-ZSBVPRQWSA-N 482.749 7.775 30 1 JKEF CCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCC)c2)c1 299823870 BSRBRJWRPXZRBO-UHFFFAOYSA-N 466.798 8.990 30 1 JKEF CCCCCCCCCCCCCCCC(=O)C1=C(O)C[C@H](COCc2ccccc2)OC1=O 299851029 DSAJWAYFCOKGCV-RUZDIDTESA-N 472.666 7.381 30 1 JKEF CC[C@H](C)O/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1 299872695 NSKZWFQEBGQCDI-ZWSXQHPCSA-N 461.558 5.944 30 1 JKEF COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(F)cc4)n3)c2C#N)cc1 473136029 NALQNFVYDOUPSN-UHFFFAOYSA-N 457.490 5.169 30 1 JKEF CCOc1cc(/C=C\c2nc3cc(C#N)cc(Br)c3[nH]2)cc(Br)c1OC 586978517 VEHUVNPOBPSFSW-PLNGDYQASA-N 477.156 5.537 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)nc2c1 587012893 UNJPTGWSPHODBE-UHFFFAOYSA-N 461.377 7.123 30 1 JKEF CCCCCCCCOc1cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2cc1Br 587016295 JFGCNSKKGCZBQP-LJQANCHMSA-N 478.456 7.040 30 1 JKEF Cc1cc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587144341 IUDPOFBDGKMBGG-UHFFFAOYSA-N 482.355 7.080 30 1 JKEF CCCCCCCCOc1cc2nc(CCOc3ccc(C=O)cc3)[nH]c2cc1Br 587566596 VENKDBUNFXPLLU-UHFFFAOYSA-N 473.411 6.499 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(F)c3)c([C@@H](C)C#N)c2c1 587620213 SDALXSUFGKDZQZ-AWEZNQCLSA-N 494.504 5.319 30 1 JKEF 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N#CCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 225086388 HZKPWICPJWRVGF-UHFFFAOYSA-N 490.488 5.080 30 1 JKEF CC1(C)C=C[C@H]2/C(=C3/C(=O)c4ccc(O)cc4C4=C3C(=O)CC(C)(C)O4)C(=O)c3ccccc3[C@H]2O1 238772162 NKVBRCLBHLUJBL-QFOOYFJJSA-N 482.532 5.283 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@H]2C(=O)/C(C(C)C)=C/C(=O)[C@@H](C)CC[C@]23C)C1(C)C 238781463 LCHUSNRBTMBIFF-QUWILLHCSA-N 498.748 7.344 30 1 JKEF C=C[C@@](C)(/C=C/[C@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)/C(=C\C)CC)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C 238783460 BBRZPONXDFTDBR-FDUSEYOISA-N 494.892 12.081 30 1 JKEF C=C(C)[C@]12O[C@H]1C[C@]1(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255261830 QXTSDIBZYYVXIT-FIRZDNIBSA-N 482.749 7.727 30 1 JKEF O=C(/C=C/c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccccc1 299860286 IYWGXMYBTQXXQQ-OVCLIPMQSA-N 474.314 6.106 30 1 JKEF COCCN1C(=O)CC[C@H](c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@H]1c1ccccc1Cl 587061050 IBNBWZBASBRSCU-YCRPNKLZSA-N 476.886 5.200 30 1 JKEF C[C@]1([C@H](C#N)c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322558 HNYYAKHGUYEOGO-JCTONOIOSA-N 466.306 5.719 30 1 JKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(C)n(Cc3ccccc3Cl)c1C)CC2=O 587463501 XRXSXAVXEFMDCD-MHZLTWQESA-N 462.977 6.239 30 1 JKEF C=CCN(CC=C)Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587574994 ZRZUPKAQMDNYNF-LBNVMWSVSA-N 457.526 5.278 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2C(C)=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587840568 ZJWJEEKPPZKOMD-ASWGCYDNSA-N 458.371 5.102 30 1 JKEF CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(OC)cc12 653816445 QQSBGVPDKMNMLX-ZRDIBKRKSA-N 484.577 6.253 30 1 JKEF Cc1ccc([C@]2([C@H]3CCC[C@@H](C(=O)O)C3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)c1 963190547 FXHSRFSLZFPKEB-ZANBNESNSA-N 478.636 6.561 30 1 JKEF CCCCCCCCCc1ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963197403 OBCUSQUWNCLXKN-AOYPEHQESA-N 496.013 7.514 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 1772491032 QGFZRJUQPWGMGR-PGIVZCBASA-N 454.783 8.971 30 1 JKEF Cc1cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)ccc1N(C)C 1857635963 PWLQZIZXAQFNOL-ODIWJFPJSA-N 485.712 6.741 30 1 JKEF CO[C@@H]1OC(C)(C)c2cc3c(c(C)c21)C(=O)C(c1cc(C)c2cc(C(C)C)ccc(C)c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c1nc(NCC=C)nc(N2CCC(SC(c3ccccc3)c3ccccc3)CC2)n1 13650767 CXRVJSGYMALKNJ-UHFFFAOYSA-N 472.662 5.559 30 1 JKEF CC(C)[C@H]1CC[C@H]2[C@]3(C)C[C@@H](O)C4=C(C(=O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@@]3(C)CC[C@]12C 26721773 QZYBLSBBEUUBNS-GHHLIGPASA-N 456.711 6.319 30 1 JKEF O=C(O)C[C@H]1CCCc2c1n(Cc1cccc(OCCCC#Cc3cccnc3)c1)c1ccc(F)cc21 28113720 VWNGGSJYQAOKAV-XMMPIXPASA-N 496.582 6.329 30 1 JKEF CCCCCCCCCCOc1ccc2c(=O)c3cccc(C(=O)O)c3oc2c1CCC(=O)O 36189755 VAMCGJRKCWNQJX-UHFFFAOYSA-N 468.546 6.181 30 1 JKEF CCCCCCCCCCOc1cc(C)c(C(=O)Nc2c(OC)ccc3c2OCCC3=O)c(C)c1 43335331 HPBFHVBGRWKDPC-UHFFFAOYSA-N 481.633 7.049 30 1 JKEF CCCCCCCCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 84668566 AOUIRRLQRISZDI-DARPEHSRSA-N 480.689 8.854 30 1 JKEF Cc1ccc(OCCN(Cc2ccc(-c3ccccc3)cc2)Cc2ccc(/C=C/C(=O)NO)o2)cc1 96915097 HBOMAKTUMCGYJX-ISLYRVAYSA-N 482.580 5.855 30 1 JKEF COC(=O)[C@]1(CO)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 138979557 NAZWWCHBYOVCPI-IAPQBRSKSA-N 480.645 5.759 30 1 JKEF CC(C)[C@@H](C#CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)O/C=C/C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C 169335794 GLDKDHGCXFKPPE-PWUBITLPSA-N 488.709 6.553 30 1 JKEF C=C1CCC[C@@H]2Nc3c(Cl)cc(Cl)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc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endogenous,in-man Nc1ccccc1NC(=O)c1ccc(C/N=C2/N[C@@H](c3ccccc3)[C@H](c3ccccc3)O2)cc1 474605173 FYAWEPJUGYZQDE-SVBPBHIXSA-N 462.553 5.480 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2cc3c(cc2[nH]1)OCCO3 586979011 NYWLXGCXBGHYFY-UHFFFAOYSA-N 483.753 5.863 30 1 JKEF C#CCN(Cc1nc2cc(Cl)c(Cl)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191376 UCXSKCOGNQPCGP-UHFFFAOYSA-N 476.363 6.254 30 1 JKEF CCCCCCCCOc1cc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2cc1Br 587251200 BQTVUDHKSQXGRQ-UHFFFAOYSA-N 472.427 6.462 30 1 JKEF CC(=O)c1sc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1C 587897743 RSIACARBXGEOPO-UHFFFAOYSA-N 457.382 5.338 30 1 JKEF CCOc1ccc(NS(=O)(=O)c2cc(N)ccc2Cl)cc1C#Cc1cc(Cl)ccc1OC 587919148 HLKKNDGLRFCEMB-UHFFFAOYSA-N 491.396 5.184 30 1 JKEF C=CCc1cc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc(OCC)c1OCCC 962646633 UWJNOHVVKOTQCS-QCENPCRXSA-N 482.668 6.439 30 1 JKEF CCCCCCCCCCC[C@@]1(c2ccc(O)cc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963218347 RQIYQEWIDUATHV-IALVYGIMSA-N 492.664 5.038 30 1 JKEF Sc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)n1/N=C/c1ccc(Cl)cc1 1772610809 XQUWWQDADIPFPE-BKHCZYBLSA-N 452.370 6.173 30 1 JKEF CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(C(=O)N2CCCC2)=C\C1 1772654855 AMCMBORMCTYCPI-NALGNXMQSA-N 483.649 5.002 30 1 JKEF COc1ccc(C(=NO)NCCCCCCCCCCCCNC(=NO)c2ccc(OC)cc2)cc1 1857613532 KZRMLZFQBIREOE-UHFFFAOYSA-N 498.668 5.756 30 1 JKEF CCCCCCCC[C@H](C=Cc1cccc(CC=O)c1)CC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356296105 KJDSKDWUKKVZLP-SQHAQQRYSA-N 463.642 6.246 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O)[C@@H](O)C[C@@]34C)[C@H]12 2356378852 BHOYLWIIJSSSSI-PUSWTLBBSA-N 488.709 5.033 30 1 JKEF C[C@@H](C=O)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356431661 YYWGLIWZIFEQRK-WCNQOFBJSA-N 472.710 6.348 30 1 JKEF C[C@]1(C2CCCCC2)O[C@@]23CC[C@H]1[C@@](N)(CCO)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356605890 UYLJHAKWGSNVDP-DHLKAWFASA-N 491.716 5.515 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]23C(C)=CC[C@]3(C)[C@@H](C)C=C2C=C(C)C(=O)O2)[C@]1(C)CCC(=O)OC 2356664908 NFGNXLJLYMMNSL-TUGJQUFFSA-N 478.673 7.244 30 1 JKEF C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 2356670990 KHYYLWRVRFJTNS-PLIAANOESA-N 482.793 9.296 30 1 JKEF COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1 3965698 FAEFIIZFJAYFEW-ZHACJKMWSA-N 490.577 6.507 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 4862540 SUVJNIYOIZZPKY-VJJGHVCOSA-N 472.754 7.265 30 1 JKEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@@H](C(C)(C)C=C)[C@@H](c1ccc(O)c(OC)c1)O3 13370124 IVPNQUAZPQHETD-ZEQKJWHPSA-N 492.568 6.073 30 1 JKEF biogenic CCCCOc1cc(C(C)(C)C)ccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)c(F)c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c1cccc(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1 58487795 FSGSGLZRHVDYRT-GESPGMLMSA-N 467.291 6.617 30 1 JKEF C=CC(C)(C)c1cc2c(cc1O)O[C@H](c1cc(O)c3c(c1CC=C(C)C)C=CC(C)(C)O3)CC2 59727847 QRZIJQZCIHKOHL-SANMLTNESA-N 460.614 7.321 30 1 JKEF biogenic CN(CCC#N)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1 63540280 KUGISNGUKOTYLF-UHFFFAOYSA-N 494.599 5.953 30 1 JKEF COc1ccc(/C=C/C(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)/C=C/c2ccc(OC)cc2)cc1 72107594 CEPBLNMLIJSMQB-CZCYGEDCSA-N 484.548 5.669 30 1 JKEF CC(=O)c1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C#N)cc4C)ccc3[N+](=O)[O-])CC2)cc1 103230443 MZTWJYSARMXFBG-UHFFFAOYSA-N 498.583 6.155 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F 104084775 FTBMOYYGLUNLKX-JAABVPQISA-N 471.619 6.385 30 1 JKEF COc1ccc(C(=O)/C=C/c2cccc(/C=C/C(=O)c3ccc(OC)cc3OC)c2)c(OC)c1 108897802 UFBHJDKYSAJELP-VOMDNODZSA-N 458.510 5.513 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@@H](C(=O)O)[C@]43C)[C@H]12 118937485 WLCHQSHZHFLMJH-ZPDSDUICSA-N 486.693 6.010 30 1 JKEF endogenous,in-man CCCCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@H](C)CCCCCC 138513863 LKKYOHFTNIQLDQ-SAIUNTKASA-N 464.907 12.831 30 1 JKEF CC(C)[C@H](C#CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)O/C=C/C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C 195391760 GLDKDHGCXFKPPE-ZSCCSVJNSA-N 488.709 6.553 30 1 JKEF N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2 253635714 AOMCGXSEEARDEI-FXBOJIBUSA-N 451.614 5.491 30 1 JKEF C[N@+]1(CCOCc2ccccc2)[C@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299816811 SLBVQHAXBVZJFE-PKAZXPJPSA-N 465.661 6.491 30 1 JKEF N#CC[C@@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587319772 CYJRAYQZDDRKHF-GGAORHGYSA-N 452.279 5.462 30 1 JKEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1c(-c3ccccc3)n(CC)c3ccccc13)CC2=O 587471205 OVZWOSRPBOOTME-PMERELPUSA-N 464.565 6.761 30 1 JKEF COc1cccc(C(=O)c2c(C(F)(F)Cl)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)c1 587626376 TVAFKBYDAOWYCY-UHFFFAOYSA-N 471.731 6.733 30 1 JKEF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F 587658116 GSXIUIWCYCDMDG-UHFFFAOYSA-N 456.292 5.767 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822436 KJBFORJDLRSUPT-WHCXKFMVSA-N 480.550 8.819 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(OCc3ccccc3)ccc2c1 587886665 VBZNXSJOKDDCNP-UHFFFAOYSA-N 474.387 6.436 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2c(Br)csc12 587898935 PYJSSCGEJXEROG-UHFFFAOYSA-N 459.217 5.743 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c([C@H](CCO)c2ccccc2)c1 587902103 JWEYEBWDASPQPJ-MUUNZHRXSA-N 483.007 6.842 30 1 JKEF CCOc1ccc(-n2c(S)nnc2-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1 587918631 BIDRGFSRYITYNP-UHFFFAOYSA-N 461.974 5.684 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(OCc3ccccc3)cc2[nH]1 587965159 OQUFAIMELQPOHH-IFMCOSRBSA-N 498.711 8.079 30 1 JKEF COc1cc(/C=C/C(=O)/C=C/c2ccccc2C(F)(F)F)ccc1OCCCN1CCOCC1 653760133 SMDVDNQTFVJTOX-PPZOTWNKSA-N 475.507 5.111 30 1 JKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(CN3CCN(C)CC3)cc2)(c2cccc(C#N)c2)N1 962948045 DAFSDXRYBYFOOP-UCGGBYDDSA-N 489.667 5.003 30 1 JKEF CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCCCC(=O)NO)cc3)n2)cc1 1857536953 VMRFSRPIDVAIGW-UHFFFAOYSA-N 477.565 5.070 30 1 JKEF O=C1C=C(OCCCCCCCCCCCCCC[n+]2cccc3ccccc32)C=CC1=CO 1857537080 DKEWLOIBQWPNNN-UHFFFAOYSA-O 462.654 7.290 30 1 JKEF CCCCCCCCCCCCCCCCNC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857637027 OPDRIBLNCAXVNT-HHHXNRCGSA-N 478.672 6.515 30 1 JKEF N#Cc1c(N)nc(SCc2nc3ccccc3[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1 1857644888 IVTCGHGGKRYICI-UHFFFAOYSA-N 452.543 5.032 30 1 JKEF COc1cc2c(cc1O)[C@H](c1ccccc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c4ccoc4)=C(O)C(=O)[C@@H]3[C@]12C 2356432917 PZGKVFBYHBRVQU-WZHMXLHOSA-N 466.574 5.293 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]56C[C@]35[C@H](C[C@]12C)O[C@H]6C[C@H](O)[C@]4(C)C(=O)OC)C(C)C 2356504634 ZACJGBOXIXVNST-HTKWBZKBSA-N 498.748 6.555 30 1 JKEF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@]1(C)O 2356510384 XFWLEUHKAOOGAF-OIPKGBGWSA-N 468.678 6.189 30 1 JKEF C=C[C@@H]1CC=C2C(=CC[C@]3(C)[C@H]([C@H](CCC(=C)C(C)C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O 2356541273 IDLSIHOLGUQNMM-NUQDOALNSA-N 468.678 7.436 30 1 JKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@H]([C@@H](C)CC[C@H](C)C(C)C)CC[C@]13OC 2356627359 GKHFGEBUACPMBJ-NHMFATPGSA-N 458.727 6.781 30 1 JKEF CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(c(O)c(OC)c2)Cc2cc(c3ccccc3c2)CC1 2356774180 SHQGFCGUSBQHLW-FQEVSTJZSA-N 456.582 6.439 30 1 JKEF C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]13O[C@]14[C@@H](O)C[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@@H]1O[C@@]123 2356807462 XTWHHLLDFQALAM-BPKFQFRGSA-N 458.683 5.258 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)CC3(CCCC3)[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356816405 DAVKKCLDMKBKEM-MESKAPCTSA-N 461.734 7.547 30 1 JKEF Fc1ccc(-n2nc(/C=N/c3ccccc3)c3c2[C@H](Cc2cccc4ccccc24)CCC3)cc1 26574312 DSVWTNKJEBTDRR-FGBYCOAUSA-N 459.568 7.578 30 1 JKEF C=CCN(C(=O)Nc1ccccc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 28352575 GQOOTJLFAHNWHQ-UHFFFAOYSA-N 453.630 6.393 30 1 JKEF CC(/C=C/C=C(\C)c1ccc(C)c(=O)o1)=C1/C(=O)C[C@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]12C 31356572 CXOJYPVZDPNKAI-OUZMRYAHSA-N 462.630 6.625 30 1 JKEF CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]34C[C@]5(C)CC[C@@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5CC[C@@]23O4)C1(C)C 34075022 ASUNVHRUJYSWCX-AXDYEKDHSA-N 470.738 7.357 30 1 JKEF CCCCCCCCCCCCNC(=O)CS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C 36349869 WDOYAYVDFTWPFE-UHFFFAOYSA-N 467.716 6.679 30 1 JKEF CCCCCCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 44247233 PPAUSHCRCRZLQV-RUZDIDTESA-N 453.579 5.627 30 1 JKEF OC(/C=C/c1cccc(F)c1)=N\C1CCC(CCN2CCc3ccc(-c4cnccn4)cc3CC2)CC1 45335867 NJXOFKJHZVVRGP-IZZDOVSWSA-N 498.646 6.302 30 1 JKEF C[C@@H]1CC/C(=N/OC(=O)COc2ccc(Cl)cc2Cl)CCCCCCCCCCC(=O)O1 59062407 RXUXVDBJRMZOBN-UZYOLMOSSA-N 486.436 6.898 30 1 JKEF CCCCCCCCCOc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 73257955 YBODLAVUGPGTLU-RZIGYZOXSA-N 455.639 5.442 30 1 JKEF C=C1C=C2[C@@](C)([C@@H](C)C3(CCCC3)C[C@]23CC[C@@H](C[C@H](CO)Cc2ccccc2)C3)[C@H]2[C@@H]1C2(C)C 85545166 BKUKTRNSBQAYFV-VRBDXZPCSA-N 472.757 8.389 30 1 JKEF biogenic,in-vitro CCCC[C@H](CC1=C[CH+]N=C1)[C@H](CC(=O)C[C@H](CC(C)C)c1ccc(O)c(OC)c1)OC(C)=O 85624732 NCISULLVVMXARE-DXBVXKBHSA-O 470.630 6.181 30 1 JKEF biogenic,in-vitro Cn1c(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)nc(-c2ccc(Cl)cc2)c(C#N)c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c2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 169290738 ZWMGAOFPDWVLLV-MYYUYJHLSA-N 496.651 5.650 30 1 JKEF CCc1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1 204758168 ZLODPJRHCQWJSX-DEOSSOPVSA-N 452.558 6.446 30 1 JKEF Cc1cc(C)c(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 205767616 DGXRDMFJIJRIKT-UHFFFAOYSA-N 478.552 5.436 30 1 JKEF CC(=O)O[C@@]12C(=O)C(=O)C(=C(O)C1=O)C/C=C(\C)CC/C=C(\C)CC/C=C(/C)C[C@@H]2C=C(C)C 238783609 BFLVHVWVDWTKSG-AUCPLGMDSA-N 468.590 5.597 30 1 JKEF C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C 255196909 ASMOUVFUKZIYNJ-FNDNDOMKSA-N 460.743 6.501 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCNc1cc(C)nc2c(Br)cnn12 256431735 PZJJWOWNIQQSLD-KHPPLWFESA-N 477.535 8.250 30 1 JKEF O=C1C[C@H](c2c(Cl)cc(N3CCOCC3)cc2Cl)CC(O)=C1Sc1ccccc1Cl 473123038 KEFUAUUPHHJDIM-CYBMUJFWSA-N 484.832 6.492 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]([C@@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)CC[C@]23C)[C@@]1(C)CCC(=O)O 473134372 HQIMCFMUKZYBFK-INCCKGSLSA-N 490.725 5.731 30 1 JKEF N#Cc1cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2cc1C(F)(F)F 587002175 UTZOMTAPKWWASU-UPHRSURJSA-N 450.214 5.157 30 1 JKEF FC(F)(F)Oc1cc(Br)cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c12 587120399 HLBGTXLLWUJGBH-UHFFFAOYSA-N 483.088 5.652 30 1 JKEF C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530911 WSBXYFDEYSMXDW-QVVKPTEQSA-N 470.609 5.756 30 1 JKEF 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C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(C1CCCCC1)C1CCCCC1 26399005 VDVNFOPJZDPHSZ-KYMQUBMSSA-N 494.764 6.547 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 28654660 DVXFDXIVWQWLIU-ZNEOFQOHSA-N 466.706 7.774 30 1 JKEF C=CCSC1=N[C@@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H](c2ccccc2Cl)[C@@H]1C#N 35546319 BUCXZTZHAFAMEK-FDRFZEDHSA-N 484.952 5.706 30 1 JKEF CCC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccc(C(F)(F)F)cc1 40873125 JDSAQWFXKXGTAI-RKHKPYNOSA-N 472.294 6.450 30 1 JKEF CCCCCCCCCCCCCCCCCCOC[C@@H](COCCCN(C)C)OC(C)=O 42967303 LZBADXCRNOYFDG-NDEPHWFRSA-N 471.767 7.165 30 1 JKEF C=CCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCCCCCCCCCC 85646771 QJUBWUZGEIQQCQ-OIDHKYIRSA-N 490.945 13.387 30 1 JKEF CCCCCCCC[N+](C)(C)CCCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O 95560846 MIYPMLQTNNTBLW-UHFFFAOYSA-O 482.641 5.778 30 1 JKEF C[N+]1(CCCOc2ccccc2)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 102965907 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471.789 6.371 30 1 JKEF CCOc1ccc(/C=C/c2cc(-c3nc4ccc(C#N)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587002087 JHDVKMSQHNNMQE-FPYGCLRLSA-N 495.380 6.981 30 1 JKEF C=CCc1cccc2nc([C@@H]3C[C@H](Oc4ccc(F)c(Cl)c4)CN3C(=O)OC(C)(C)C)[nH]c12 587142290 RTFYQTGKDHODNJ-UWJYYQICSA-N 471.960 6.213 30 1 JKEF CCCCCCCCC[C@]1(CC(=O)N[C@@H]2CCCCC2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431841 ICZCACYZGMZPHT-DQCZWYHMSA-N 469.622 5.340 30 1 JKEF Cc1cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CCc1ccccc1 587751683 NSLCAGCLDPZJOJ-QLXKLKPCSA-N 480.425 5.941 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587818489 DUWDWRBIJDYCMI-VBANMALSSA-N 480.550 8.819 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1 587884870 TYJYNQRIRFZSRA-UHFFFAOYSA-N 483.398 6.801 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C2CC2)c(C(F)(F)F)c1 587892325 GFOVGPWRLTWWPS-UHFFFAOYSA-N 454.275 5.315 30 1 JKEF CCOC(=O)c1oc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1NC(=O)OC(C)(C)C 587908044 ZVVVALPHJHMATI-UHFFFAOYSA-N 469.921 6.018 30 1 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5.368 30 1 JKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H](c2ccc(Cl)cc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c1ccc(OC)cc1)[C@@H](OC(=O)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F 299868243 ZKMNICOPRBAHSR-HSZRJFAPSA-N 462.370 5.728 30 1 JKEF COc1cc2c3c(c1)O[C@](CO)([C@H]1CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587448252 BOEDSXUYBZZKQB-SDGNPNSUSA-N 490.640 5.322 30 1 JKEF CCC#CCOc1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540855 RHUXVINNCOTKCS-RDGATRHJSA-N 479.326 5.650 30 1 JKEF CCCCCCCCCCCCc1cc(Br)sc1C#Cc1cc(Cl)ccc1OC 587918715 GGSVEJBJCLAAPT-UHFFFAOYSA-N 495.954 9.036 30 1 JKEF Cc1cc(Oc2ccc(C(F)(F)F)cn2)ccc1C(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1 1772656664 OXUMLBDODONKDO-UHFFFAOYSA-N 498.310 5.753 30 1 JKEF CCOc1cc(O)ncc1-c1ccc(CC(=O)Nc2ccc([C@@H](C)C#N)c(C(F)(F)F)c2)c(F)c1 1857759185 UNQRFBPIZOYNKG-AWEZNQCLSA-N 487.453 5.819 30 1 JKEF O=C(C[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccc2ccccc2c1 1911577268 TUNNFJHCQPBXOA-PMERELPUSA-N 471.536 5.556 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)[C@]3(C)CC[C@]23C[C@]13CCC(=O)OCC 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XPHYAOVCSFEMLP-QHCPKHFHSA-N 463.582 5.648 30 1 JKEF C=C1CC[C@@H]2[C@](C)(CC[C@H]3OC(C(C)(C)O)=CC[C@@]32C)[C@H]1Cc1c(OC)oc(C)c(C)c1=O 40394186 MFJVRDCMRMOVCI-PVAYAEGDSA-N 456.623 5.640 30 1 JKEF CCCCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)NC(C)=O 43676626 JFBHDKLIELCAQH-XMMPIXPASA-N 467.657 7.348 30 1 JKEF CCCCCCCCCCCCCC(=O)O[C@@H](c1ccccc1)c1nc([C@H](O)CCC)co1 44404766 KAZPNUKIWIFBGX-VPUSJEBWSA-N 457.655 7.842 30 1 JKEF Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1 63298205 HKZKELVPGXJIMW-UHFFFAOYSA-N 497.624 5.182 30 1 JKEF COc1ccccc1/C=C(/SCc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)cc1 64479754 XKKCUEDVAWETTF-LPYMAVHISA-N 463.813 7.813 30 1 JKEF COc1ccc2c(Nc3ccc(/C(C)=N/OCCCN(C)C)cc3)c3c(Cl)coc3nc2c1 72109987 NKYUUYRGUVAQAE-MUFRIFMGSA-N 466.969 6.079 30 1 JKEF Cc1ccc(/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)c(Oc2ccc3ccccc3c2)n1 72183267 GVSINBGHDXBWFR-BXVZCJGGSA-N 456.521 5.433 30 1 JKEF Oc1ccc(-c2nc3ccc(F)cc3c3c2-c2ccc(O)cc2/C3=N\OCCN2CCCC2)cc1 82152778 MHKJCAQMVSVHIS-CCFHIKDMSA-N 469.516 5.297 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2([C@H]1CC[C@@H]2C=C[C@H]3[C@@H](OC=C[C@@H]3O)[C@@H]2C1)[C@@H](N)C=O 85544821 GGWOUEMDZZJXHS-MOXAWPCSSA-N 491.716 5.420 30 1 JKEF biogenic,in-vitro N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)c1 100098113 WFMFTHDMQQGIKN-BKHFGAQXSA-N 491.616 5.021 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CC 169622690 FVYJAIJIAUBPDV-AFEGWXKPSA-N 478.934 13.077 30 1 JKEF Oc1cc(S/C(=N/c2ccccc2)Nc2ccccc2)c(O)n1-c1cccc2ccccc12 169690614 HTJRHVJWSWJXAT-UHFFFAOYSA-N 451.551 6.934 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)CC[C@](C)(C(=O)O)C[C@@]21O 257413301 FCVHQYZUEPQNJU-YKDHEEKSSA-N 486.693 5.528 30 1 JKEF endogenous,in-man C=C(C(=O)c1ccc(OC)cc1)[C@H](OC(=O)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F 299868244 ZKMNICOPRBAHSR-QHCPKHFHSA-N 462.370 5.728 30 1 JKEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1Cc1c2nc2cccc3c2c1-c1ccccc1C3=O 587208394 VIHSVXPVYPPQHN-FKEGGDLNSA-N 457.573 6.666 30 1 JKEF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(C#N)c2[nH]1 587226977 WDSMTXPHEKOAQV-MHZLTWQESA-N 478.596 6.841 30 1 JKEF COc1cc2c3c(c1)O[C@](C)([C@@]14O[C@@H]1C[C@H]1[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]14C)[C@@H](C2)C3=O 587450944 GXOSNKJAIANLDQ-SCWFVYGXSA-N 488.624 5.481 30 1 JKEF N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccc(F)c(F)c2)n1 587554668 MPUYMCUOUCANNK-GJZUVCINSA-N 473.435 5.150 30 1 JKEF Cc1ccc(S(=O)(=O)OCC2CCC3(CC2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587841148 QBAWTSDLQZXYDR-LNCJBJJNSA-N 496.442 5.222 30 1 JKEF CCOC(=O)c1csc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587897432 CSISTKNYQGNSDB-UHFFFAOYSA-N 473.381 5.004 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CC(=O)c2ccc(Br)cc2)cc1 587905486 WVHYYEXRNYJKSF-UHFFFAOYSA-N 467.746 5.967 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(C(F)(F)F)c2[nH]1 587963339 SSMNWZMHENBEIA-WKKYHVCESA-N 460.584 7.518 30 1 JKEF C=CCn1c(-c2ccc(Br)cc2)csc1=Nc1cc(C)nn1-c1ccccc1 957871433 UXKFQFXQVWJNAE-UHFFFAOYSA-N 451.393 5.892 30 1 JKEF Cc1ccc2oc(=O)cc([C@H]3C4=C(CCCC4=O)O[C@H]3c3cc(=O)oc4ccc(C)cc34)c2c1 1857620813 LMYVGXUTGCDGOX-XCZPVHLTSA-N 454.478 5.378 30 1 JKEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)N2CCCCC2)C[C@@H](O)C[C@H]1O 2356331085 DXWZPQRKPXFQGC-RXCQQQLVSA-N 455.683 5.556 30 1 JKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C([C@@H](O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@@]45C)[C@@]3(C)CC[C@]12C 2356431538 VGKDKBUHLQYHBS-KSIBFACMSA-N 456.711 6.319 30 1 JKEF CCCCCCCCCCCCC[C@H](CC=CCCC(=O)N[C@H](COC)COC(C)=O)OC 2356446033 WFKUSCKQTNNIKL-CLJLJLNGSA-N 469.707 6.123 30 1 JKEF CO[C@@H]1OCC[C@@H]1[C@@H]1CC=C2[C@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C 2356580810 AVHQACOEJHCDEU-PGWDPNCJSA-N 470.650 5.487 30 1 JKEF CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356820971 FQEHQOCILCKYGZ-YJYQCFSWSA-N 470.694 5.498 30 1 JKEF COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(C#CC4(O)CCCCC4)c3c2)cc1 12477068 XYNQVTXYHGMQJP-UHFFFAOYSA-N 452.550 6.831 30 3 JKEF CC(C)N(CCCOc1ccc(N/C(=N/c2ccc(Cl)cc2)c2ccccc2)cc1)C(C)C 1853236 LUQFRTBYORLDID-UHFFFAOYSA-N 464.053 7.418 30 1 JKEF Fc1ccc(CN(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)cc1 13437288 BYKVRDYRZVKOEH-UHFFFAOYSA-N 462.453 6.050 30 1 JKEF CCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(CC)O1 14140994 NESUOKQUVWDIJP-ROTAYESASA-N 458.576 7.476 30 1 JKEF biogenic CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@@]21C 27332464 LHACJOIJKHHJCD-NCVFKZBWSA-N 452.591 5.450 30 1 JKEF N#CCSc1nc2cc(/C(O)=N/Cc3cccc(Cl)c3)ccc2c(=O)n1-c1ccccc1 34860863 FPRLCDYYJVRGNO-UHFFFAOYSA-N 460.946 5.160 30 1 JKEF CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC)O2)O1 36177390 AUCMVFPGZUARCL-VHNXJUCRSA-N 482.790 7.865 30 1 JKEF CC1=CC[C@@H](/C(C)=C/C=C/C(C)=C2\C(=O)C[C@@H]3[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C@]32C)OC1=O 40413472 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CC1CCN(c2nc(-c3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc3)cs2)CC1 587897396 BCKCRZGIBJURKT-UHFFFAOYSA-N 498.479 6.064 30 1 JKEF COc1ccc(Cl)cc1C#CCc1ccc(C(F)(F)F)cc1I 587917172 CRIIHCQGIIBKPF-UHFFFAOYSA-N 450.625 5.566 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(Br)nc2[nH]1 587957712 QTERAFWTIJFILD-MDZDMXLPSA-N 490.574 9.471 30 1 JKEF N#Cc1ccc(C[C@@]2(c3cccc(C(F)(F)F)c3)c3ccsc3CCN2Cc2ccco2)cc1 962701770 DRKYMOFLXMBBID-AREMUKBSSA-N 478.539 6.776 30 1 JKEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(C#N)cc2)(c2ccc(CN3CCN(C)CC3)cc2)N1 962961141 SSJQFIGFQXYWAP-QVWWMRLHSA-N 489.667 5.003 30 1 JKEF Cc1nc(Sc2ccc(Cl)cc2)c(C#N)cc1[C@]1(C)c2ccc(F)cc2C[C@H]2CCCN21 963109560 VCHHZTKRFGSMSO-RLWLMLJZSA-N 464.009 6.489 30 1 JKEF COc1cc(/C=C2/C(=O)c3ccccc3[C@@]23NCCc2c(Cl)cc(Cl)cc23)cc(OC)c1O 963112348 OZKMWICUXQIWKK-FMKXQDAKSA-N 482.363 5.385 30 1 JKEF CCOC(=O)CCC[C@]1(c2ccc(OC(C)=O)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963202066 HMONIQSGHPOVSA-SMCANUKXSA-N 496.607 5.712 30 1 JKEF 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JKEF C=C1CCC[C@]2(C)CC[C@@H](C(=C)C(=O)OC3=C(C)[C@@H]4C(=C(C)CC[C@@H]5C(=C)C(=O)O[C@@H]54)C3=O)C[C@H]12 2356617010 NKGPIZLRWFGXLH-BJRURMLASA-N 476.613 5.930 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356841800 MHYRRZYXXGBKFA-PEGKALSQSA-N 454.695 6.527 30 1 JKEF COc1ccc(-c2oc3ccc(-c4cc(OC)c(OC)c(OC)c4)cc3c2C#Cc2ccsc2)cc1 15934074 MCGULAYFUFPZTQ-UHFFFAOYSA-N 496.584 7.263 30 3 JKEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 3943762 WOJPQMHAJQJQJK-JPFNMMHYSA-N 482.668 5.807 30 1 JKEF COc1ccc(/C(=N/Nc2ccccc2)[C@H](c2ccc(OC)cc2)[C@@H]2OC(=O)c3ccccc32)cc1 5824055 GHICATZYFRPCNE-VSMRWRPPSA-N 478.548 6.216 30 1 JKEF CC(C)NC(=O)O/N=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)NC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 5887410 YXEKBLFIQYTWRW-HZYTXVBPSA-N 473.658 5.943 30 1 JKEF O=C(O)c1cc(Br)c(Cl)cc1/N=C/c1nc(-c2ccc(Cl)cc2)oc1O 13588215 KCWCZJMIWLELJW-QPSGOUHRSA-N 456.079 5.565 30 1 JKEF 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64553059 DKCFMUJPEFCCAP-PXLXIMEGSA-N 455.442 7.496 30 1 JKEF N#Cc1c(C(F)(F)F)ccc2c1oc1cccc(OS(=O)(=O)CCCC(F)(F)F)c12 72125047 APHPCCFKNLGWNG-UHFFFAOYSA-N 451.344 5.528 30 1 JKEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(-c2ccccc2)cc1 95573312 AMJXMOUZCJYKBR-RNAHPLFWSA-N 492.619 5.954 30 1 JKEF CCCCCCCCOc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1 95581623 ZDZHQHXKLNDKIW-UHFFFAOYSA-N 458.562 5.979 30 1 JKEF O=C(O)CCC/C=C/C[C@H]1[C@H](/C=N/Oc2ccc(F)cc2)[C@H]2C[C@@]1(c1cccc(F)c1)CO2 100756802 XWNSXAAQPAHJEF-MZNOIVBXSA-N 455.501 5.504 30 1 JKEF Clc1ccccc1[C@H]1N[C@@H](c2ccccc2Cl)[C@H]2CCC[C@H]1C2=NOCc1ccccc1 102023020 BFUNSXGOUWZMCV-QMWXCIFZSA-N 465.424 7.368 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCCCCC 136870291 LWHLOZMGRGBXOI-OIDHKYIRSA-N 492.961 13.611 30 1 JKEF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccc(C#N)cc1)c1ccc(C(C)(C)C)cc1 139044521 TYDFBINFYNJFJJ-RUZDIDTESA-N 468.601 5.554 30 1 JKEF 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NUCRMPNQHMKSGJ-MDZDMXLPSA-N 483.493 7.237 30 1 JKEF COc1ccc(-c2cc(C(=O)/C=C/c3ccccc3)nc3cc(-c4ccccc4)nn23)cc1OC 1857773068 YPZUTDVWGSIWIJ-FYWRMAATSA-N 461.521 5.977 30 1 JKEF O=[N+]([O-])c1cccc([C@H](O)[C@@H]2CCCC/C2=N/Nc2nc(-c3ccc(Cl)cc3)cs2)c1 2178320175 MLYRQFXMWKHUPB-OQVFDVBXSA-N 456.955 6.063 30 1 JKEF Nc1ccccc1N=C(C=C1SC(c2ccc(Cl)cc2)=NN1c1ccccc1)c1ccccc1 2356426487 BACXIEMAQXIIIA-UHFFFAOYSA-N 481.024 7.500 30 1 JKEF CC1=C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]32C(=O)C=CC[C@@H]1O 2356597519 KJNZESBAHPOZTI-VUAHVRHRSA-N 498.667 5.442 30 1 JKEF C=C(C(=O)O)[C@H](C)C(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 2356784622 PJQQTIRKSWDDGV-QOXHANDDSA-N 482.705 7.177 30 1 JKEF CCCCCCCCCCCOc1ccc(O)cc1C(SCCC(=O)O)SCCC(=O)O 36189941 CEZOAWAOXBVCPM-UHFFFAOYSA-N 486.696 6.716 30 1 JKEF COc1ccc(Br)cc1/C=C/C(=O)c1c(O)cc(/C=C/c2ccc(N(C)C)cc2)oc1=O 40421409 AHGYLHPHMRGXIH-GNXRPPCSSA-N 496.357 5.249 30 1 JKEF CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCC 43260176 INLBUXPDDIEZAY-HHHXNRCGSA-N 484.786 7.599 30 1 JKEF CCCCCCCCCCCCCCCCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 43439821 AUDIENIRPYIMLU-UQRQXUALSA-N 497.676 8.192 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1CC(=O)NCCCN(C)CCCCNCCCN1C 44387657 XPYNPQFOGVYWFK-GDLZYMKVSA-N 494.853 6.370 30 1 JKEF biogenic C=C(C)[C@@](O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C(=O)O 58582077 KTOLWQCZNYCQTO-SHAFGOBASA-N 456.667 6.189 30 1 JKEF CC1(C)C[C@@H](O)[C@@]2(C=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 86028178 QBWHAELJLKYXDB-IKOFKKDSSA-N 472.710 5.290 30 1 JKEF in-man COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(-c2ccccc2)cc1 104112456 IYXVUTMKDKMTTE-JOAVUBPUSA-N 473.569 5.759 30 1 JKEF Cc1cccc(C2=C[C@@H](c3cc4cc(Cl)ccc4nc3Cl)NC(SCCC#N)=N2)c1 169327810 DRYSNHUAXRIORW-NRFANRHFSA-N 453.398 6.538 30 1 JKEF CC(C)(C)[C@H]1CC[C@H]2c3c([nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3[C@@H]2C1 195458367 QCCODWRKWVXPTA-KFXGQFCLSA-N 451.570 5.872 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)OC 238766076 LCXMNWRVOPYUAP-VHPBUTPNSA-N 488.753 6.849 30 1 JKEF CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](O)CCCCCC 238778362 KEASXSDBZPTTGA-NHKHRBQYSA-N 456.796 8.471 30 1 JKEF CO[C@H]1OC(C)(C)c2cc3c(c(C)c21)C(=O)C(c1cc(C)c2cc(C(C)C)ccc(C)c1-2)=C3C 238786363 GXYMZVHGNUJHQW-PMERELPUSA-N 454.610 7.877 30 1 JKEF C=C(C)[C@@H](C)[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255260297 PZGARTFFDJGSKH-OEPFNXPMSA-N 482.837 9.297 30 1 JKEF COc1ccc(C=Nc2ccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)cc1 587743776 XWZMSAZEWXPYCD-CPJLOUKISA-N 467.382 6.145 30 1 JKEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 587862408 MYRDREFKBWVOLM-UHFFFAOYSA-N 477.442 5.835 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c2nc(-c3ccccc3)sc12 587921248 UIDOWHMGJWEOJJ-UHFFFAOYSA-N 454.776 6.788 30 1 JKEF CCCCCCCCC(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1ccccc1C(F)(F)F 653840676 GMTPEBIVIFVFPR-HSZRJFAPSA-N 460.540 6.743 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12C(C(C)(C)C=O)=CC(=O)c1ccccc12 961786732 PZOUZHYHQKQNQC-SSEXGKCCSA-N 486.612 5.429 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634453 JYVOMVPLBDUZJF-QHWMMSMNSA-N 494.513 5.628 30 1 JKEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 963636076 OQAYWEITOFAZEE-ZUZCIYMTSA-N 467.372 5.702 30 1 JKEF CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc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c1c[nH]c2ccc(O)cc12 2356783490 LMFYQBKLVUTGDP-UHFFFAOYSA-N 468.726 8.350 30 1 JKEF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(=C(O)c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C 2356845614 OGQSCKVJUCZPJK-XXAHHFFGSA-N 490.772 9.256 30 1 JKEF C=C[C@H](CC(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](C=C)CC(C)C 36383037 XWZNQSCZUUWKDO-HNRBIFIRSA-N 468.707 6.437 30 3 JKEF Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1cc(Cl)ccc1Cl)c1ccc(N(C)C)cc1 17188718 NVIXSZFROZSILN-GQJMDGETSA-N 479.371 6.072 30 1 JKEF Cc1ccc(N/C(S)=N/CCCNCc2cc(Br)cc(Br)c2)cc1 28395432 SVGWPOCXPPVIMW-UHFFFAOYSA-N 471.262 5.398 30 1 JKEF C(#Cc1cc(-c2n[nH]c3c2Cc2cc(CN4CCSC4)ccc2-3)cs1)COc1ccccc1 28641573 TZPYWYLKGBZDHJ-UHFFFAOYSA-N 469.635 5.646 30 1 JKEF N#Cc1cccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(CN4CCCCC4)cc2)C(=O)NC3=O)c1 29049195 ZPKYKSLYWITTCC-IMRQLAEWSA-N 477.568 5.011 30 1 JKEF N#C/N=C(\Nc1cccc2[nH]ccc12)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 40936028 NFQWPNWYKUIYEV-VWLOTQADSA-N 497.990 5.661 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC 43379731 KEQMXBBXYSYLKS-UHFFFAOYSA-N 468.831 9.228 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1 73404851 RAHIQNNNOTWFHR-DSBBEBOLSA-N 494.509 7.197 30 1 JKEF Cc1ccsc1[C@@H](C#N)NC(=O)[C@H](C[C@@H](C)CC(C)(C)C)NC(=O)OCc1ccccc1 82065074 BBDIYLIRGDRZFO-JRGCBEDISA-N 455.624 5.495 30 1 JKEF Cc1cccn2c(-c3cc(-c4ccc(Cl)cc4)[nH]c(=O)c3C#N)c(-c3ccc(F)cc3)nc12 95590864 ZNIANOCQJCZBLZ-UHFFFAOYSA-N 454.892 5.996 30 1 JKEF C[C@H]1[C@H](C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C=O)[C@H](O)[C@@H]1O 95910176 QWNKLERKRHRLQL-CPVLWHRASA-N 470.694 5.354 30 1 JKEF biogenic,in-vitro CCCCN/C=C1/C=C(/C=C/C(=O)c2ccc(C)cc2C)c2c(ccc3c(C)cc(=O)oc23)C1=O 102431677 KHRQCDDNHKPKCJ-DCHPVFEOSA-N 467.565 6.011 30 1 JKEF Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)CCC=O)sc2ccccc12 115231845 VLLWLVGLJXYSLD-UHFFFAOYSA-N 459.486 5.293 30 1 JKEF CN1CCc2ccc(NC(=O)c3cccc([C@@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)cc2C1 199994697 ZRHWOFZTNBHRBL-MHZLTWQESA-N 479.584 5.167 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]([C@@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC 238733991 TWFMQZXDUHCZFN-WSHPLNKZSA-N 488.753 7.089 30 1 JKEF COC(=O)[C@@]12CC=C3[C@@](C)(CC[C@@H]4[C@@]5(C)CC[C@H](C=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CC(C)(C)CC2 238742022 IYOWSLWBXGZNAB-OXIHSWCZSA-N 482.749 7.776 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@@]2(C(C)C)O[C@@H]2C)C1 255226429 LJKQQTBKGZVWLN-MJNUREODSA-N 470.738 7.727 30 1 JKEF C/C(=C/CC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(=O)O 257588815 VYZGQLBKGMFPIP-VRMFJHROSA-N 470.694 6.723 30 1 JKEF endogenous,in-man O=C(O)/C(Cc1cccc([N+](=O)[O-])c1)=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 299840055 VFNWSTJLNBIZMV-JCMHNJIXSA-N 451.291 5.120 30 1 JKEF C[C@@H]1CSC[C@@H](C)N1c1nc(SCCc2ccccc2)c(C#N)c2c1COC(C)(C)C2 299860057 GKQNJHUZBZYAPL-QZTJIDSGSA-N 453.677 5.470 30 1 JKEF C=C(C)CN(CC)c1nc(NC[C@H]2CC[C@H]3C[C@H]2C3(C)C)nc(Oc2ccc(OC)cc2)n1 299887437 YVFCFICPHGEXGZ-XQBPLPMBSA-N 451.615 5.559 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cccc(C)c3oc2=O)cc1 473146838 DNFLFTCBSYKFOU-IIXCLMFLSA-N 482.532 6.194 30 1 JKEF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)c1cccc(Cl)c1 587072036 SEIKAPWIUURASI-INIZCTEOSA-N 475.774 5.659 30 1 JKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(I)cnc(Cl)c2[nH]1 587090445 VCAHGQXMARAVQA-UHFFFAOYSA-N 497.486 5.141 30 1 JKEF CCCCCCCCOc1cc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2cc1Br 587159156 ZWYUUUPUNOHFNU-XDHUDOTRSA-N 474.418 6.545 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4Cc5c(nc6cccc7c6c5CC7)[C@@]4(C)CC[C@@H]32)C1 587214957 XPRBQOPDELVFSS-OPHZBMPCSA-N 455.598 5.421 30 1 JKEF COc1ccc([C@]2(c3ccc(C#N)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341037 WJHJEDQRAMAZDL-YTMVLYRLSA-N 465.480 5.714 30 1 JKEF N#Cc1ccccc1[C@]1(c2cccnc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551124 DKMCFSOBQMQXMF-ATIYNZHBSA-N 454.869 5.218 30 1 JKEF CCCCCCCCCCCC[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604513 URIJNPAAZYPAOG-DVTKYRPYSA-N 450.619 7.814 30 1 JKEF CCOC(=O)c1c(-c2cc(F)c(F)c(C)c2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626487 VHQXKVNXSXISSU-UHFFFAOYSA-N 469.303 6.775 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)N1 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C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/OCc5ccc(Br)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 169302492 VCOXKXYBUOSJOR-ZZZFZHJMSA-N 490.482 6.431 30 1 JKEF C=C[C@@](C)(/C=C/[C@H](C)CC[C@@H](C)C(=C)C/C=C(/C)C(C)C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C 238757779 ZYBDFTCDDVBEBH-DWGLLFKBSA-N 466.838 11.301 30 1 JKEF COc1ccc(C(=C2C=CC(=O)C=C2)c2c(C#Cc3ccc(O)cc3)cccc2-c2ccccc2)cc1 238769064 GAFZKNRYFQUHDI-UHFFFAOYSA-N 480.563 6.965 30 1 JKEF CCCCCCC[C@@H](C/C=C\CCC(=O)NC/C(=C\Cl)C1=CCC[C@@H](OC(C)=O)C1=O)OC 238785911 GNKNIPRNBZCJGO-BJZMAYNGSA-N 482.061 5.548 30 1 JKEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CC[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2C1 253637048 YMDBGDFMXCMDEJ-BZXSWSDWSA-N 474.641 6.750 30 1 JKEF ON=C1[C@@H]2[C@@H](c3ccccc3)N[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 253952893 ULQVDLVYENIOIZ-DVQUCECISA-N 459.593 6.221 30 1 JKEF CC(C)(C)c1cc(/C=N/Nc2nc3ccccc3s2)cc(/C=C/C(=O)c2ccccc2)c1O 473154714 KSABSZJBUKTMFX-AWCMJFRQSA-N 455.583 6.642 30 1 JKEF C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587053157 AZOMUUJSQZGOFK-LLVKDONJSA-N 459.720 6.722 30 1 JKEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1c(F)c(F)c(Br)c(F)c1F 587865380 XNGPWVBMTCXGTB-UHFFFAOYSA-N 483.181 6.276 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1 587879005 FUHGYYYFHLVAAU-UHFFFAOYSA-N 455.297 5.404 30 1 JKEF CC(C)(C)OC(=O)n1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587888125 IEXIAERSXITLJP-UHFFFAOYSA-N 457.357 5.442 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c2ccccc2cc2c1ccc1ccccc12 587888208 JOEDHXPHBATRMT-UHFFFAOYSA-N 468.383 7.163 30 1 JKEF Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)sc1[C@H](C)O 587897668 OIUUWVHRNUGHCN-HNNXBMFYSA-N 459.398 5.189 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587965745 WGTFHCDWBMKKAO-JHVYUPICSA-N 461.650 6.384 30 1 JKEF CN(C)C(=O)c1ccc2c(c1)[C@@](C[C@@H](C#N)c1cccc(F)c1)(c1ccc(Cl)cc1)NCC2 962926476 PCWQQOYHYGQNJZ-KDYSTLNUSA-N 461.968 5.268 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@H]1c1ccc(C#N)cc1C1=CCNCC1 1772608214 VYXTZDPUHHIJQD-VWLOTQADSA-N 494.517 5.430 30 1 JKEF CCCCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C 1772649004 JWRWPJROUOTULB-HIBPFCMCSA-N 486.656 5.394 30 1 JKEF CC(C)c1cc(C(=O)N(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)C(C)C)c(O)cc1O 1857561029 CQMMCKJMGHWYLN-UHFFFAOYSA-N 499.608 5.061 30 1 JKEF Cc1ccc(S(=O)(=O)N2[C@H](c3ccc(C#N)cc3)CC=C(C(=O)O)[C@@H]2c2cccc(C)c2)cc1 1857607405 ICKUOVFNFSKULE-UIOOFZCWSA-N 472.566 5.063 30 1 JKEF COc1ccc(-c2cc(/C=C/C(=O)c3ccccc3)nc3cc(-c4ccccc4)nn23)cc1OC 1857653766 LJXJZNRBSSOAJE-CCEZHUSRSA-N 461.521 5.977 30 1 JKEF C=C(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2nc(C)c(-c3ccc(C(F)(F)F)cc3)[nH]2)c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c1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4cc(F)cc(F)c4)ccc3n2C)c1 61949538 DYONMWRYEUQGEQ-UHFFFAOYSA-N 485.555 7.269 30 3 JKEF C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2)c(C(F)(F)F)c1 13761129 CUPDTZVKFIMRRN-DHUJRADRSA-N 495.526 5.057 30 1 JKEF CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@]45CC[C@H]6C(C)(C)[C@H](O)CC[C@]6(C)[C@@]4(CC[C@H]32)O5)C1(C)C 13973582 KXYFBHNGKKOKLF-ITWQNTPLSA-N 472.754 7.149 30 1 JKEF in-vivo CC(C)[C@H]1CC[C@H]2[C@]3(C)CC(=O)C4=C([C@@H](O)C[C@@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@@]3(C)CC[C@]12C 26672246 VGKDKBUHLQYHBS-ILVPRBKFSA-N 456.711 6.319 30 1 JKEF CCCCCCCCCCCCc1cccc(C)c1C(SCCC(=O)O)SCCC(=O)O 36189923 IIQACQBWOLATNJ-UHFFFAOYSA-N 482.752 7.873 30 1 JKEF CCCCCCCCCC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 36243033 PJPGFHPNQKOIFU-QOPAEFPVSA-N 474.682 6.290 30 1 JKEF CCCCCCCCCCCC[C@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc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c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2/C(=N/O)c2ccccc2)cc1 43120817 SHOGFIAUZHUZQY-MUGXBBEHSA-N 472.548 6.327 30 1 JKEF CCOc1nc(-c2ccc(C)cc2)c(SC2CCCCC2)c(-c2ccc(N(C)C)cc2)c1C#N 49047418 ABENQXGZDGEVCR-UHFFFAOYSA-N 471.670 7.485 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccccc1OC(C)C 82231096 ZVXHPFQSOTXLSC-QIPZMFFSSA-N 481.589 5.413 30 1 JKEF NC1=C(C(=O)c2c[nH]c3ccc(Br)cc23)[C@@H](c2cccnc2)c2c(ccc3ccccc23)O1 84688226 RATXGCOGTQTWNS-QHCPKHFHSA-N 496.364 6.056 30 1 JKEF Cc1cccc(-c2ccccc2F)c1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N 95582906 NCJFGLMBPGIRSS-UHFFFAOYSA-N 466.519 5.117 30 1 JKEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2cccs2)cc1 96176580 ZWJVXNWBSBYXMQ-DEOSSOPVSA-N 477.582 5.565 30 1 JKEF O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2N1Cc1ccc(F)cc1 103217537 DFSQWSGIMCNSDO-OOAXWGSJSA-N 473.360 5.370 30 1 JKEF COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(O)c(OC)c2)cc1 104075488 GNWXSPMWLLRFFC-XFDBEXRWSA-N 477.557 5.597 30 1 JKEF N#Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12 140280490 GFHFHPMSJFSCAG-UHFFFAOYSA-N 481.596 5.894 30 1 JKEF COc1ccc(C(=O)/C=C/c2ccc3c(ccn3CCN3CCCCC3)c2)c2c1C=CC(C)(C)O2 169311485 IQLJIPIGOJFKIM-DHZHZOJOSA-N 470.613 6.216 30 1 JKEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(F)(F)c1ccccc1 169704782 JCDIRIGIOVPXLM-UHFFFAOYSA-N 456.452 5.797 30 1 JKEF CCCCCCCC/C=C/c1c(C)nc(CCCOC)c(/C=C/CCCCCCCC)c1C 212447925 BLXDRSYLTIHVQR-GKXZNNNVSA-N 455.771 9.805 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3=O)[C@@H](C)C(=O)O 255208202 DVORYMAGXQGBQK-FWCFLYCRSA-N 468.634 5.576 30 1 JKEF CCCCCCCCOc1cc2nc(-c3c(C)oc4c3C(=O)CCC4)[nH]c2cc1Br 586903683 NDURNUUAEVEUBD-UHFFFAOYSA-N 473.411 7.152 30 1 JKEF CCCCCCCCOc1cc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2cc1Br 586924885 BVPNNERVVNNUMN-FYWRMAATSA-N 491.451 6.509 30 1 JKEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587049555 QZUUHSDIFGGVNE-SREVYHEPSA-N 475.858 5.497 30 1 JKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c12 587098028 OVOSMDJYJKCTIV-UHFFFAOYSA-N 485.334 6.798 30 1 JKEF C#CCN(Cc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190930 QDVDAJHADUSRIP-UHFFFAOYSA-N 476.458 5.361 30 1 JKEF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnn1-c1ccc(C#N)cc1 587344750 YGJYEFNELTVESJ-BDYUSTAISA-N 453.473 5.171 30 1 JKEF CCCCCCCCCCCCCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602122 WJIYTSYQSDSRAW-GRKNLSHJSA-N 480.689 8.984 30 1 JKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ccc(OC(F)(F)F)cc1[N+](=O)[O-] 587625612 HONAQHHDIWOCJW-UHFFFAOYSA-N 472.263 6.988 30 1 JKEF C=CCOc1cc(Br)ccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587675969 CKXCSMAPBFVLLM-WYRIXSBYSA-N 455.165 5.539 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)CC(=O)c2cccc(Br)c2)c1 587904157 DBLNMSUGRAHYPV-UHFFFAOYSA-N 467.746 5.967 30 1 JKEF CCCCCCCCCCN(CCCCCCCCCC)c1nc(C)cc(CCN(C)C)n1 1772620337 LDQRFPNIZULPCO-UHFFFAOYSA-N 460.795 7.977 30 1 JKEF CCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O 1772638947 MOYNBIDAXLIYCH-OAHLLOKOSA-N 474.594 5.712 30 1 JKEF N=c1[nH]c(-c2ccc(Cl)c(C(F)(F)F)c2)c(C(=O)c2c(F)cccc2C(F)(F)F)s1 1857642053 KFPSCRKXOLKZIC-UHFFFAOYSA-N 468.781 6.284 30 1 JKEF COc1cc2ccc(C#N)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2c1OCC2 1857757816 APQZCVWBMMBYFP-XLJNKUFUSA-N 492.619 5.626 30 1 JKEF CCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=N)NC)c(O)c(OC)c1 2356366619 MXDKUZVAOUWFPS-LJQANCHMSA-N 497.636 5.178 30 1 JKEF C=C(CC(=O)OC)C(=O)C[C@]1(C)[C@H](C)[C@H](O)[C@H](OC(=O)C=Cc2ccccc2)[C@@]2(C)C(C)=CCC[C@H]12 2356496231 GNIIZEDYOFXUJV-SGTQAVPCSA-N 494.628 5.070 30 1 JKEF C=C(C)[C@]1(O)CC[C@@]2(C)CC[C@@]3(C)[C@@H](C(=O)C[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356520984 GLJDNMFMXKXNHP-XZWBDCBASA-N 456.711 6.319 30 1 JKEF C[C@H](CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356790263 FJMDYVACPXWNJZ-OTGVPSHFSA-N 474.726 5.680 30 1 JKEF C=C(C)C=CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(C(=O)OC)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356807929 YHHXIPJQTCOGPB-ROLPQCNNSA-N 468.722 7.098 30 1 JKEF C=CCN(C(=O)NCc1ccc(OC)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 28356225 JNJVLJAMVUUPMQ-UHFFFAOYSA-N 497.683 6.079 30 1 JKEF CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCCC[n+]2ccsc2)C1 38157488 PRUVSTOYDUIQNL-IHLOFXLRSA-N 494.850 8.889 30 1 JKEF Cc1ccccc1N/C(=N/C(N)=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 40895391 RZWJRHSLQGOBCM-HSZRJFAPSA-N 490.995 5.086 30 1 JKEF CC(C)[C@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc3)C(=O)[C@@H]12 45302781 AQMUICJXCCWPKG-MEFULIRMSA-N 455.599 5.171 30 1 JKEF C#Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(Br)cc2)n2ncnc2N3C)cc1 45303327 DHPJTVAVWJRWKL-AZGAKELHSA-N 495.380 5.606 30 1 JKEF CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](Cc1ccc(F)cc1)[C@H]1CCCNC1 45322697 OPDMMKQMLPDIPW-LAUBAEHRSA-N 490.463 5.680 30 1 JKEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2cccc(Br)c2)cc1 73240105 VGBMOSRPZRGVFI-SDNWHVSQSA-N 499.386 5.368 30 1 JKEF CCOC(=O)C1=C(c2cccc(C)c2)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] 101118949 YWLHCBDNRJLZCC-SJCQXOIGSA-N 455.554 5.314 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F 104071204 PUIDHBQIKBNTAX-QWODIWHTSA-N 451.485 5.729 30 1 JKEF O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@H](c2ccc(Cl)cc2)N[C@H]3c2ccc(Cl)cc2)N1 195380459 ONAUVJTZHHTTRK-QIJZPMMNSA-N 473.429 5.370 30 1 JKEF C=C1[C@H]2C[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]([C@H](C)[C@@H](OC(=O)CC)C/C=C(\C)[C@H](OC(C)=O)C2)[C@@H]13 238760096 POHWRLXMDCYUBT-JRGKNNDFSA-N 460.611 5.156 30 1 JKEF CC(=O)O[C@H](C[C@]1(C)OC1(C)C)[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 255209628 FOOICJVUXQJOTQ-ZUOHFEOOSA-N 484.677 5.407 30 1 JKEF O=C1C[C@H](c2c(C(F)(F)F)cccc2C(F)(F)F)CC(O)=C1Sc1ccccc1Cl 299827587 LGARZUXXEONOTJ-SNVBAGLBSA-N 466.830 7.386 30 1 JKEF O=C1C(Cl)=C(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)C(=O)c2ccccc21 299839000 RQRGYKWAWXKBKX-UHFFFAOYSA-N 466.368 5.298 30 1 JKEF CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NC[C@@H]2Cc3ccc(C#N)cc3C2)CC1 299845178 OKRHAYBIIRGRNK-YSZBQJHXSA-N 463.025 5.277 30 1 JKEF O=C(/C=C/c1ccc[n+](Cc2cccc(Cl)c2Cl)c1)c1cc2cc(Br)ccc2o1 473147433 FAUMADNYCJBBEI-SOFGYWHQSA-N 488.188 6.734 30 1 JKEF CCCCCCCCCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357084 SLEBIHJONYKBIV-XDFJSJKPSA-N 496.707 9.520 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587729172 BUHMFXKGJTUIBP-HLULCQHTSA-N 477.421 6.566 30 1 JKEF Cc1ccc(S(=O)(=O)OCC2CCC3(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587840456 LHSNAUPVBCXUDE-RJNZEALMSA-N 496.442 5.222 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nnc(S)n1-c1cccc(C(F)(F)F)c1 587913970 QYEFYKKNVLVPTI-UHFFFAOYSA-N 485.918 6.304 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Br)ncc2[nH]1 587963181 PQWWZVHMJWNJBX-HDHGKTRGSA-N 472.471 6.657 30 1 JKEF COc1cc2c(cc1OC)[C@@](c1ccc(Br)cc1)(c1ccc(C#N)cc1)N(C)[C@@H](C)C2 962622125 JFYNUARJENGADZ-QLXKLKPCSA-N 477.402 5.506 30 1 JKEF COc1cc2c(cc1OC)[C@]1(/C(=C3\CC(=O)c4ccccc43)C(=O)c3ccccc31)N(C)[C@H](C)C2 962627056 KNHQVDWRMHLPCZ-LTKZKMEISA-N 465.549 5.060 30 1 JKEF N#Cc1ccccc1[C@@]1(c2ccc(C3OCCO3)cc2)c2ccsc2CCN1Cc1cccnc1 963014158 RLKBUMLBNIGFSN-LJAQVGFWSA-N 479.605 5.410 30 1 JKEF COc1ccc([C@]2(c3cccc(C#N)c3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963180394 LNWNAIRLRHFCNB-LADGPHEKSA-N 486.877 5.130 30 1 JKEF Cc1cccc([C@@]2(c3ccc(Br)cc3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)n1 963197782 ZZMFGWDVFRDOBA-XRKRLSELSA-N 494.436 6.567 30 1 JKEF Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3F)CC2)nc2ccsc12 1772600829 JJEHNCJOYRRBII-UHFFFAOYSA-N 487.604 6.188 30 1 JKEF O=C1/C(=C/c2ccccc2F)CN(C(=S)NC(=O)c2ccccc2)C/C1=C\c1ccccc1F 1857614901 PSGAUDWGZNOYCX-NNFYUIBOSA-N 474.532 5.031 30 1 JKEF CCCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C 1857765559 KFJOPAIMXRTWNK-GOSISDBHSA-N 498.660 7.012 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)[C@@H](O)C[C@@]34C)[C@H]12 2356599786 MEWOXIZAAMEXQJ-WCHXXFKISA-N 456.711 6.176 30 1 JKEF COc1nc(CC=C(C)CC=CC(C)=C[C@H](C)[C@H](OC)[C@@]2(C)O[C@H]2C(C)C)c(C)c(O)c1OC 2356738718 UUCVDKJZWUISKZ-LKBBJFEPSA-N 473.654 5.959 30 1 JKEF CN(C)CCN(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 13648092 DIYGGJYYKNHEOP-UHFFFAOYSA-N 453.373 6.132 30 1 JKEF C=C(COC(=O)CCC)[C@@H]1C/C=C(\C)Cc2cc(co2)CC/C=C(\COC(=O)CCC)CC1 15154233 HRDQGQBHRFWIQU-QKSPPNDISA-N 456.623 6.670 30 1 JKEF CC(C)(C)c1ccc(C/N=C(\S)N[C@@H](c2ccccc2)c2ccc(NS(C)(=O)=O)cc2)cc1 29473243 WVCHDSRVFYOVCZ-DEOSSOPVSA-N 481.687 5.521 30 1 JKEF CCCCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)CCCO)OC 34800296 QIPNRQJRDVLZBJ-HHHXNRCGSA-N 460.833 7.455 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)c1c(CC(=O)O)n(C)c2ccccc12 43860929 YCPWGVFOPXYDES-UHFFFAOYSA-N 455.683 8.250 30 1 JKEF CCCCCCCN(CCCCCCC)CCCC(=O)Nc1ccnc2ccc(OC)cc12 49745254 CQQCGQLEARGPIC-UHFFFAOYSA-N 455.687 7.205 30 1 JKEF COc1cc(OC)c(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 64573984 WSBGTHUNEVSXIZ-BUVRLJJBSA-N 486.973 5.372 30 1 JKEF CCCCCCCCc1ccc(OC[C@@H](Cn2ccc3cc(C(=O)O)ccc32)NC(C)=O)cc1 66080416 AUEGPABMHUFFQW-RUZDIDTESA-N 464.606 5.826 30 1 JKEF CCCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1ccc(O)c(OCCNC)c1 85597126 GIZUSHFBQRAMHF-NBILRRPASA-N 469.622 5.202 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1 85845920 FZVRGBDAWDBANQ-WJOKGBTCSA-N 478.846 11.245 30 1 JKEF C=C1CC[C@]2(C(=O)OC)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C 95913616 OFQVNFFJOVLEMM-BJDOEGDVSA-N 484.721 6.069 30 1 JKEF biogenic,in-vitro COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F 101935414 GSGMAWABTCTMEK-XVJJQLJFSA-N 495.547 5.234 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCC[C@H](O)C(O)(CC)CC)CC[C@@H]23)C[C@H](O)C[C@H]1CO 102194644 MJOYUOUJYWYDRU-BQLRKGCNSA-N 490.725 5.082 30 1 JKEF CC1=C(/C(O)=N/c2c(F)cccc2F)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(O)CCCC2=N1 103920650 QDLWEZAQMATLSY-SANMLTNESA-N 486.518 7.854 30 1 JKEF C=Cc1ccc(C(=O)OCC[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)cc1 169372886 REMMRMMQUKNHTE-IQYOCPBZSA-N 476.613 5.801 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C=O)[C@@H]1CC[C@]1(C)[C@H]2CC[C@@H]2C3=C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 238736102 OHPBKFQCQLAMJF-YLOAHOSJSA-N 470.694 6.413 30 1 JKEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(COC(=O)C[C@H]4OC(=O)[C@@H]5[C@@H](C)CC[C@@H]5[C@H]4C)CCC[C@@]32C)C1 238739213 ZAQWSCPZPSOHFT-IHDPXTPKSA-N 496.732 7.279 30 1 JKEF C=C1C(=O)O[C@H]2C[C@H]1[C@H](OC(=O)/C=C/c1ccccc1)CC(C)=CCCC(C)=CCC[C@]2(C)O 254224219 OIPLHPLXYLYNND-FJZZOZRTSA-N 464.602 5.707 30 1 JKEF C[C@H](C/C=C\C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C=O)CC[C@]12C 255214688 HDXSEJMHFIDKAU-CFNNBNHASA-N 468.678 5.872 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCNC[C@@H](O)COc1cc(=O)oc2ccccc12 299866261 VPBBSELCFCVNNT-ZMXFDXOUSA-N 485.709 7.160 30 1 JKEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352719 NOSPHNRNUDLSIX-DZIRUNORSA-N 498.594 6.835 30 1 JKEF CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)[C@]12CC(=O)c1ccc(O)c(CCC)c1O2 587478893 KSFSVAVNUVTPHV-PMERELPUSA-N 498.660 6.983 30 1 JKEF CCCCCCCCCCCCC[C@@H]1C(=O)C(=O)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587526861 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C=C(C)[C@@H]1CC[C@@]2(C=NO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]12 2356683870 GCYZHONUJBNDJH-ZWPFISNSSA-N 455.727 7.465 30 1 JKEF CC(C(=O)[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2CCC[C@H](C)[C@@]21C)=C1C[C@]2(C)C(=CC1=O)CCC[C@@H]2C 2356688293 UVWVSOFBRYDOJR-DNZWKMOLSA-N 480.645 5.622 30 1 JKEF C=C[C@@H]1CN2Cc3c([nH]c4ccccc34)C[C@@H]2C[C@H]1C[C@@H]1c2[nH]c3ccccc3c2CCN1C 2356726965 CCEWQTAJXPYCKU-CCZRGCJDSA-N 450.630 5.817 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@H](C(C)C)CC[C@@]4(C)CC[C@]23C)C1(C)C 2356842709 MXLUEJHRMUXZTF-WQDUUGCGSA-N 482.749 7.775 30 1 JKEF N#Cc1ccc(C23CC4(C2)[C@@H](c2ccccc2)N(CC2CCCCC2)C[C@@H]4[C@@H]3c2ccccc2)cc1 8586120 BPKLOBRKWZLYLU-LUDMRRRHSA-N 472.676 7.627 30 3 JKEF CCNC(=O)O/N=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 5887385 PFRLVNVJKGKXOK-ILNKMJKMSA-N 458.643 5.963 30 1 JKEF 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C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 38150743 YUVRHNHDLXYOHO-SQFKTJGLSA-N 453.711 6.698 30 1 JKEF Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1ncc(-c2cccnc2)s1 40953173 UYFVVRGISWEBNS-YRNVUSSQSA-N 471.542 5.028 30 1 JKEF CCCCCCC/C=C\CCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 43285430 WAFPSZSUEDKFQP-KTKRTIGZSA-N 473.742 8.615 30 1 JKEF CCCCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCCCC)cc2)cc1 43706633 PHWZFRGPWJRUHR-UHFFFAOYSA-N 494.812 8.073 30 1 JKEF C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1cccc(C#N)c1 66078262 DIAWBONHWJRWKZ-QWXGXRTQSA-N 486.522 6.910 30 1 JKEF CC1(C)NC(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 66122914 ZNNXCKIOYGVFPC-LPXJIFNVSA-N 483.693 5.920 30 1 JKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CCC2(CCCC2)C1 85492980 UFLNXVJKZIUIOQ-WWQFTLRMSA-N 468.719 6.366 30 1 JKEF biogenic,in-vitro 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30 1 JKEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)cc(Br)c3[nH]1)[C@@H]1CC=C[C@H]21 587272485 UIYPYADZVNBROX-KSMMKXTCSA-N 450.296 5.240 30 1 JKEF CSc1sc(C#N)c2c1[C@]1(CC(C)(C)C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587374707 LEDVPZCDDINDFE-QFQXNSOFSA-N 479.598 6.413 30 1 JKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)c2cccc(F)c2)c(O)c1 587625539 JQYDOGSBMNJIEJ-UHFFFAOYSA-N 481.367 7.257 30 1 JKEF CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(F)(F)F)c1 587891809 GDOUKKBBVIPJFT-UHFFFAOYSA-N 460.279 5.391 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)c2cccnc12 587892750 YALVDCUWNKIRMA-UHFFFAOYSA-N 453.247 5.151 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(Oc2ccc(F)cc2)c1 587896642 VOSAMVAXTALYNG-UHFFFAOYSA-N 472.299 5.333 30 1 JKEF CO/N=C(\Cl)c1cc(/C(=C\CCCc2nnc(C)o2)c2ccc(C#N)cc2)cc(C)c1OC 653831309 JPUVJJBEZOEPIE-WTXWQOEVSA-N 464.953 5.568 30 1 JKEF Cc1c([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(Cl)n2c(nc3ccccc32)c1C#N 962660273 GIRWLUUSVKXIKI-NEKDWFFYSA-N 495.970 5.057 30 1 JKEF N#Cc1ccc([C@]2(CCC3OCCCO3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962959187 SGHJXYBHCZZKOH-SANMLTNESA-N 486.534 5.015 30 1 JKEF N#C[C@H](c1ccccc1)[C@]1(C2CCCC2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962963973 XRDOZFOVBPJKEL-BVAGGSTKSA-N 454.536 6.050 30 1 JKEF C=CCc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc(OCC)c1OCC 963180431 LSQZRWZKJYYAGA-PZJWPPBQSA-N 483.914 5.573 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12c1ccccc1C(=O)c1c(O)ccc([N+](=O)[O-])c12 963183193 AVRCBZOJYRAFTL-QCDSWUKFSA-N 487.515 5.260 30 1 JKEF COc1cc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc(Cl)c1OCC(=O)O 963201454 GPONZEBHDIFOTH-RDGATRHJSA-N 462.933 5.024 30 1 JKEF CCCCCCCCCCCC[N+](C)(C)CCNCC[N+](C)(C)CCCCCCCCCCCC 1857540459 NSDMZBCWNSMPMT-UHFFFAOYSA-N 497.941 8.571 30 1 JKEF O=C1CS/C(=N\N=C\c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1c1ccc(O)cc1 1857585431 QELZMRWNISTMDM-VGBJIXNSSA-N 460.946 5.664 30 1 JKEF COc1ccc(/C=C/C(C)=N/Nc2nc(-c3cc(Br)ccc3O)cs2)cc1OC 1857616655 BTFSSBUZDMYLMV-NIXQPKGPSA-N 474.380 5.797 30 1 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C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)(C)C 2356383966 HBVBENINMOWHEK-HITQTLEBSA-N 496.820 9.376 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@]35CC[C@]12C)C(C)(C)CC 2356443256 GEWNPPZQNRRKRJ-STDIRNKVSA-N 482.837 9.849 30 1 JKEF CC(=CCC[C@H](C=O)[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 2356515965 HDGYQZRDAQGSHW-XLPWRFMWSA-N 484.677 5.902 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C(=O)OC 2356516018 IYTVUJFSYKRMCZ-DZUOILHNSA-N 468.807 9.251 30 1 JKEF CCCCCCC=CC[C@H](CCCCC)CCC[C@@H](CC(=O)O)CC1(c2ccccc2)CCCC1 2356550528 WLRZDTSOJGFBJQ-KYJUHHDHSA-N 482.793 10.263 30 1 JKEF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 2356603923 PDXRTNBNKNCEHU-MXYFOBQVSA-N 470.694 5.808 30 1 JKEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@H]1C=C(C)CCC(=O)C(C)(C)CC=C(C)C2=O 2356643399 RQSAMKQWSWWJIK-VYTDAPGYSA-N 480.601 5.411 30 1 JKEF CC(=CC(C)=CC(C)=C[C@]1(C)O[C@H](C)[C@]2(C)O[C@H]12)C=C(C)C=C(C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@@H]1C 2356753194 DIOKHKFLKUKPKK-UUTQSLSHSA-N 482.661 6.210 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@@H]1C(=C)CC[C@H](C)C1(C)C)CC[C@@H](C)C(=C)CC[C@H](C)C(=C)C 2356789084 CWEGJYGMKDFUOG-JYMNUDFQSA-N 452.811 10.745 30 1 JKEF CC(C)c1cccc(C(C)C)c1OS(=O)(=O)/N=C(\O)OC1[C@H](C(C)C)CCC[C@@H]1C(C)C 13747550 JSNZZPRQHBHKNX-DETIRCLXSA-N 467.672 6.585 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](CCC)[C@@H]1O 27104996 GMZWKFJQHMQHAO-BVRSPPPJSA-N 458.727 6.731 30 1 JKEF CCN(CC)[C@H](C)/C(O)=N/c1nc2cc3nc(/N=C(\O)[C@@H](C)N(CC)CC)sc3cc2s1 27109665 UJEIWWDEUKJVOH-ZIAGYGMSSA-N 476.672 5.543 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 28525429 XUFKJBCNDZKPJY-ZQRWBPMYSA-N 452.679 7.218 30 1 JKEF CCCCCCCCCCCCCC[P@@](=O)(OCC)OCc1cccc(Oc2ccccc2)c1 43356681 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5.273 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(-n2c3ccccc3c3ccccc32)cc1 963184266 DABKKQMDMPLRCI-PXLJZGITSA-N 489.622 7.996 30 1 JKEF COc1c2occc2c(OC)c2c(=O)c(-c3cc(-c4ccc(F)cc4)c(C#N)c(O)n3)c(C)oc12 1772640852 DAXQYENIQUZTPY-UHFFFAOYSA-N 472.428 5.310 30 1 JKEF Cc1ccccc1/C=C1\CN(C(=S)NC(=O)c2ccccc2)C/C(=C\c2ccccc2C)C1=O 1857534289 UIQDYCQWCRTCHI-ZZZAPRPPSA-N 466.606 5.370 30 1 JKEF CCCCCCCCCCCC(=O)NC[C@@H](NC(=O)CCCCCCCCCCC)C(=O)O 1857572689 OPUSOFDGUXUWHE-XMMPIXPASA-N 468.723 6.514 30 1 JKEF CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@@H]2c1cn(-c2cccc(C(F)(F)F)c2)nn1 1857744586 HOIXWUXSRBHXSE-VWLOTQADSA-N 489.497 6.607 30 1 JKEF COc1ccc2c(c1)CC[C@@H](C[C@@H]1C=CN(Cc3cccc(C(F)(F)F)c3)C=C1C(C)=O)C2=O 1857745979 FIWOMRSDWULALA-SFTDATJTSA-N 469.503 5.968 30 1 JKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]([C@@H]4O[C@@H]4[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 2356442223 SWWNLFSRGHADGZ-WPEPABHKSA-N 456.711 6.415 30 1 JKEF 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493.695 8.276 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](C)Sc3ncccn3)[nH]c2cc1Br 586962978 VWKRPQOJMNQJLV-OAHLLOKOSA-N 463.445 6.708 30 1 JKEF CCCCCCOc1ccc(Br)cc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586981714 MGNWAYVOEYVPIY-UHFFFAOYSA-N 466.301 6.842 30 1 JKEF N#Cc1cc(Br)c2[nH]c(-c3cc(-c4ccccc4Cl)nc4ccccc34)nc2c1 587060519 GTXYEOPCEHILHD-UHFFFAOYSA-N 459.734 6.733 30 1 JKEF C=CCc1cccc2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c12 587222463 LCHODDHFSNYFCQ-SSEXGKCCSA-N 485.587 6.920 30 1 JKEF CCCCCCCCCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587596419 OMYFOIBHYURPCO-FIBWVYCGSA-N 474.597 7.615 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C\NC(=O)OCc2ccccc2)cc1 587883221 BFAAWNCCKLDDLN-PEZBUJJGSA-N 493.390 5.601 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(OCC(F)(F)F)c(C#N)c1OCC(F)(F)F 587912193 CLOCNQBYBKCOBX-UHFFFAOYSA-N 463.761 5.502 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1 587914447 AXLMYSQPFWSNQJ-UHFFFAOYSA-N 488.817 5.212 30 1 JKEF 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CC1=C[C@H](C[C@H](C)[C@@H]2CC[C@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC4=O)OC1=O 2356343491 PUNXNTSNSVCCKV-DXFXOLTNSA-N 466.662 6.382 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]23C(C)=CC[C@]3(C)[C@@H](C)C=C2C=C(C)C(=O)O2)[C@]1(C)CCC(=O)O 2356399935 KZXGQBBDMVLTOX-IKAGCGTISA-N 464.646 7.156 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C 2356539882 DXVRFEYOLWHNIF-LMSCALRKSA-N 472.710 6.069 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C)C(C)C 2356549022 OSACBIMFKXGCAD-KQFCUMFNSA-N 482.705 6.745 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(CC[C@H](C(C)(C)C(=O)O)[C@]3(C)CC(=O)O)[C@@]1(C)C[C@H]2O 2356624308 UXNSCTWZRCYTPA-KBJJCZFTSA-N 488.709 6.400 30 1 JKEF CC(=O)O[C@]12C[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H]1C=C(C)CCC(=O)C(C)(C)CC=C(C)C2=O 2356643398 RQSAMKQWSWWJIK-PFWKSQHPSA-N 480.601 5.411 30 1 JKEF 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6.471 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[N+]2(C)C=CN=C2)C1 38157423 FKGFORWRMLUHHT-SECPYKCTSA-N 463.771 8.019 30 1 JKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(C)=O 43100744 VAYFWIDRXGQNIU-FQNWZSDNSA-N 475.674 5.431 30 1 JKEF CCCCCCCC[C@H]1CCc2cc(/C(C)=C/c3ccc(C(=O)OCC)cc3)ccc2S1 43361940 AZQBNTMXFDQFCZ-MCKWJCLXSA-N 450.688 8.581 30 1 JKEF N#CCCNc1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1 45367201 MRYNYHPFUFCGKL-UHFFFAOYSA-N 475.499 5.779 30 1 JKEF CCCCCCCCn1cc(CC(=O)N2CCN(C)CC2)c2cc(-c3cccc(C)c3)ccc21 64549095 ICSNDHRNOPMWAM-UHFFFAOYSA-N 459.678 6.294 30 1 JKEF C=CCN(c1nc(N[C@@H]2CCc3ccccc32)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82067218 CSNFKKAATWFQBV-RUZDIDTESA-N 471.605 6.097 30 1 JKEF CCCCCC/C=C\CCCC[C@H](CCN)[C@H](CC(=O)O)CC1(c2ccccc2)CCCCC1 85505869 BBHNJONISUGPBS-PLDCJNJHSA-N 469.754 8.422 30 1 JKEF biogenic,in-vitro O=C1C(O)=C([C@@H](Sc2ccc3ccccc3c2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 95594294 OSULXWDGXPZFDD-MHZLTWQESA-N 467.502 6.473 30 1 JKEF C=C[C@@H]1C=C(C)C/C(=N\P(=O)(Oc2ccccc2)Oc2ccccc2)N1Cc1ccc(OC)cc1 95784902 SYWKFVRQEWSFPY-RVGLIBJPSA-N 488.524 7.066 30 1 JKEF N#Cc1c(Cl)c(Cl)c(Nc2ccc(Nc3ccc(F)cc3)c3c(=O)[nH]cnc23)c(C#N)c1Cl 96937281 FSQOTANGBBKRCZ-UHFFFAOYSA-N 499.720 6.253 30 1 JKEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1nnc(-c2cccnc2)o1 98185371 QXAMGMOOBVIOFY-UHFFFAOYSA-N 464.529 5.075 30 1 JKEF CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1 103172602 IULATCDAMMRODV-WLMJRQBISA-N 462.929 5.975 30 1 JKEF O=C1CCCC2=C1[C@@H](c1cn(-c3ccccc3)nc1-c1ccccc1)CC(=O)N2c1ccc(F)cc1 103214925 CRZMVWDQIALVOZ-XMMPIXPASA-N 477.539 6.206 30 1 JKEF CC(=O)/C=C/C(=O)/C(C)=C/C=C/C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C 138573703 CDPPOXOHMOXLAH-INRSCHNNSA-N 494.672 6.283 30 1 JKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cc4ccccc4o2)[C@@]13C(=O)O 169331003 AXUUFLBOIUVZJC-XBSSEIGQSA-N 490.596 5.904 30 1 JKEF CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(/C)CC/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 195102786 PAFRQNXHHHYHMF-HORSEXKBSA-N 482.668 6.471 30 1 JKEF C=CCCCCC(=O)OCC[C@@]12C[C@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@]23C(=O)O 195360753 UCNATDCEWGIXJB-OGABLGETSA-N 456.623 5.591 30 1 JKEF C/C(=C\C=C/C(C)=C1/C(=O)C[C@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]12C)c1ccc(C)c(=O)o1 238777044 CXOJYPVZDPNKAI-MGEDMVIGSA-N 462.630 6.625 30 1 JKEF O=C(OC1=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccccc1 253734128 KFIKSXXANRHTHP-KESTWPANSA-N 470.952 6.804 30 1 JKEF C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 255205748 DIAXRIQADLDGOJ-UDTRWQGASA-N 472.710 5.456 30 1 JKEF C[C@@H]([C@@H]1O[C@H]1[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255219111 IAGTZTQYAGDHBI-GTQVBVIJSA-N 474.726 5.488 30 1 JKEF CC1(C)O[C@@H]1[C@@H]1C[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)C=C[C@]5(C)[C@H]4CC[C@@]23C)[C@@H](O)O1 255220455 IXMBCIFWOAKVNY-GTQVBVIJSA-N 470.694 5.629 30 1 JKEF CC1(C)C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@H]2C1 257412315 FAIBWMGLHJMWQD-GXRJCDKZSA-N 456.711 6.319 30 1 JKEF endogenous,in-man CCN(CCCCO/N=C(\c1ccc(SC)cc1)c1cccc2ccccc12)Cc1ccccc1 299820620 IBGCMUZIXVDQCG-QNEJGDQOSA-N 482.693 7.633 30 1 JKEF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1OC 587056633 KAQATYZQVBPBRK-UHFFFAOYSA-N 468.300 5.073 30 1 JKEF C#CCN(Cc1nc2cccc(C(C)(C)C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193626 NPZBFVUUTYLIQD-UHFFFAOYSA-N 463.581 6.245 30 1 JKEF Cc1cc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1C(F)(F)F 587712086 NURMIZZLXMYVDG-DYZYQPBXSA-N 470.226 6.256 30 1 JKEF Cc1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br 587877606 CMYRNSBUFZNYFC-UHFFFAOYSA-N 490.022 5.537 30 1 JKEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCc1ccccc1 587880991 IUMMNEXQWLGPFV-UHFFFAOYSA-N 452.337 5.095 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 587883465 LYDXAVQACZRMFM-BQYQJAHWSA-N 465.336 5.782 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2CCCC2)c2ccccc12 587888168 IZFXABHKYQQHBA-UHFFFAOYSA-N 479.407 5.529 30 1 JKEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc2c1ncn2C1CCCCC1 587888549 NKTLOXJCQJNABA-UHFFFAOYSA-N 455.389 5.262 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(Br)c1I 587917744 PMBPXFHHRRTXIU-UHFFFAOYSA-N 461.524 5.424 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(C)c(Br)cnc2[nH]1 587963571 ZQAHRZDWLQFRIW-DLADTNAWSA-N 486.498 6.965 30 1 JKEF C#CCCOC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC 653799710 XOCGQGUVWDJAPB-UHFFFAOYSA-N 465.634 6.097 30 1 JKEF Cn1cccc1CN1CCc2sccc2[C@]12C(Cl)=C(Nc1ccccc1)C(=O)c1ccccc12 962396242 FQCYJHASFQCSCX-MUUNZHRXSA-N 486.040 6.147 30 1 JKEF CCCCCCCCCCOc1ccc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962760454 DWOAFLPKERIUTA-RPBOFIJWSA-N 461.568 6.941 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12C[C@H](c1ccccc1O)Oc1ccccc12 963194554 NNNWTOKZRJYPFA-UPHHSBJESA-N 458.561 6.283 30 1 JKEF N#Cc1cc(-n2cc(-c3cccc(Nc4ncnc5ccccc45)c3)nn2)ccc1C(F)(F)F 1857565376 OQZMZBYDOWPBOV-UHFFFAOYSA-N 457.419 5.512 30 1 JKEF CC(C)C[C@H](N[C@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1 1857619083 VCYHSLAYQYYGHC-GMQQYTKMSA-N 493.573 6.212 30 1 JKEF CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C(=C(O)OCC)C(=Nc2ccccc2)C[C@]1(C)O 1857622915 JCQJROOXIVOBGT-XTJBDQBJSA-N 457.954 5.336 30 1 JKEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5[nH]c6c(c(=N)c45)CCCCC6)CC3)c2c1 1857752388 YOZKDYTZTOXPRA-UHFFFAOYSA-N 492.671 5.414 30 1 JKEF N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1C(F)(F)F 1857774000 GSVFIBKISHZLQN-UHFFFAOYSA-N 498.404 5.681 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O)C(C)(C)O 2356487255 UVPFSDRHWXKUSF-PYVDHMTESA-N 470.738 7.019 30 1 JKEF O=C1C[C@H]2CC(=O)c3c(O)ccc4c3[C@H]2C(=C2C=CC(=O)c3c(O)ccc-4c32)c2cccc(O)c21 2356540899 CGAKGJOUWCSJFA-DAOPMYJZSA-N 462.457 5.020 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(COC(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356554033 PNDHMMQVMNVWPV-BGXFSLLBSA-N 484.765 7.568 30 1 JKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@](C)(C(=O)O)[C@H]1CC3)C(C)C 2356565549 ZZFKHLIWGPVHIE-MKLQUALISA-N 456.711 7.400 30 1 JKEF C=C(C)[C@H]1[C@H]2C[C@@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C)[C@H]13)C(=O)O2 2356582802 XRJXVZNUDDYRNJ-QOZGHTTNSA-N 454.695 6.540 30 1 JKEF CC(C)=CCCC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356597490 JQRJEXARQNOPHO-YOCBEZLFSA-N 454.695 6.717 30 1 JKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C 2356614456 VYCXQYVHRGJDEW-ANRCSEJSSA-N 470.694 5.982 30 1 JKEF C=CC=C(C)CC[C@@H]1CC=CC=C(C)[C@@H](O)CCCC=CC=CC=CC[C@H](C)C(=C)CC(=O)O1 2356619190 WNPCQRJFINGYBP-NSGJQZOKSA-N 464.690 7.889 30 1 JKEF CC(C)=CC(=O)C[C@]1([C@@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)CO1 2356687512 RYCOWSWEXICAJH-LVFMTCODSA-N 454.695 6.935 30 1 JKEF C=C(C)[C@@H]1C[C@H]2O[C@@]1(CCC(=O)OC)CC1=C2[C@]2(C)CC[C@H]([C@@H](C)CCC(=O)O)[C@@]2(C)CC1=O 2356745756 VGTTXXNWKFRCEF-ZSRDFMQLSA-N 472.622 5.256 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=NCCC(C)C)C=C(NC[C@H](C)CC)C1=O 2356855173 RAEUGRGHBWANBJ-VIIXGMGASA-N 482.753 7.577 30 1 JKEF CCOc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O 8437402 SOTHGNAUPWZEST-HXUWFJFHSA-N 488.422 6.367 30 1 JKEF Cc1cc(C)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1C 13194886 BCVUJQWONQBDJX-HSZRJFAPSA-N 461.539 5.083 30 1 JKEF in-vitro C=C(CN1CCOCC1)[C@@H]1CCC(C)=C[C@@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O 27865529 WVAPZSFITCWPPV-UIOOFZCWSA-N 483.649 5.598 30 1 JKEF CCCCCCCCOC[C@H](C[P@@](=O)(O)OCCN)[P@](=O)(O)CCCCCCC 36144435 HREMUBQDTCJGKQ-HXUWFJFHSA-N 457.529 5.134 30 1 JKEF C#C[C@@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCC[C@@H](O)C#CC#CCO 36446838 XZPARIIPCPBWHJ-NFCPCNLJSA-N 496.776 7.255 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1 44418288 QOARMTXWUDEDFX-UHFFFAOYSA-N 477.730 8.355 30 1 JKEF CN1[C@H](C[C@H](OS(=O)(=O)Cc2ccccc2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 45390946 PPMNSHBRYCRZHM-XQFUHLNNSA-N 491.653 5.790 30 1 JKEF COc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2)c1 72176540 OCTZVQLUXAHCAQ-OXWYTDJFSA-N 499.544 5.526 30 1 JKEF C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(Cl)c1Cl 73315248 POROTLANUBXWRP-UHFFFAOYSA-N 463.342 6.753 30 1 JKEF Cc1cccc(-c2nc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)ncc2C(=O)N(CCC#N)CCC#N)c1 82145381 KUIFEQRCHBKKNE-FPVCRCAZSA-N 470.621 5.204 30 1 JKEF CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCC[C@H](O)CCCC 85857533 BQZSEOUERJHFRS-GDLZYMKVSA-N 480.818 9.668 30 1 JKEF endogenous,in-man CC1=C(C(=O)OCCC(C)C)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 95576361 RMUSMQMTEOUMNI-MHZLTWQESA-N 457.614 6.547 30 1 JKEF C=CC[C@H](Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(-c2ccccc2Cl)o1 103167108 CBGQDDBJQOKAMC-DEOSSOPVSA-N 450.365 8.775 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 103869236 UQDLBRAFXLKUIL-QWODIWHTSA-N 480.424 5.562 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 103904552 YJGZLKCYWIZVGL-FHJRKMICSA-N 481.976 6.122 30 1 JKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 103904775 ABCXIZRYRMHUTA-HCBDVFLJSA-N 452.894 5.623 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCC 138491610 APTZUVKGEMGBII-UMSFTDKQSA-N 478.934 13.365 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)C[C@H](OC(C)=O)C[C@@](C)(C(=O)O)[C@@H]3CC[C@]21C 255259754 PQTVRBKMGZAFGP-DPINUNLPSA-N 498.748 7.660 30 1 JKEF N#Cc1cc(Cl)c2nc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)[nH]c2c1 586984910 WDBKPEFNFJBNNM-UHFFFAOYSA-N 451.711 5.770 30 1 JKEF COc1ccc(Cl)cc1NC(=O)C[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963203029 JHXFUULDGLARAD-SHQCIBLASA-N 459.977 5.716 30 1 JKEF COc1ccc2c(c1)[C@H](C(C)(C)C1=CC(=O)c3ccccc3C1=O)N(Cc1ccc(F)cc1)CC2 963304767 VMHPTPAPCUXKBM-GDLZYMKVSA-N 469.556 5.966 30 1 JKEF COC(C)(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@]12C 2356466300 AEUOCNAZOMRXEC-MWIXGFGXSA-N 486.737 6.110 30 1 JKEF C=C(CCC=C(C)C)[C@@H](C)CC[C@]1(C)O[C@H]1CCC=C(C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C 2356620949 JSPACWYLVPDIEH-VOULGRBJSA-N 468.810 10.554 30 1 JKEF C=C(CC[C@H](C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 2356678346 BFNNTYPTOMHXQS-CIBGUKKOSA-N 498.748 6.625 30 1 JKEF C=C(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356775221 JJCJUFBGQPOYDU-KEXXLFSPSA-N 468.766 8.596 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@]4(C)CC[C@H](O)C(C)(C)O4)CC[C@@]32C)[C@]1(C)CCC(=O)OC 2356778872 GCHBBBWUFBBCGA-DDSWNEEPSA-N 488.753 7.089 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2757938 CNCDZXGGNFDJMV-OFTFWOBKSA-N 476.529 5.759 30 1 JKEF C/C(=N\O[C@@H](c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1)C(=O)O 13557848 ZVUPSLXHYQIUND-SGYITJBJSA-N 490.984 6.766 30 1 JKEF Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3COCc3ccc(C#N)cc3)ccc21 14955813 WNSRXUXASWLVPX-UHFFFAOYSA-N 494.982 5.692 30 1 JKEF O=C(OCC#CCCCCC#CCS(=O)(=O)c1ccccc1)c1ccc2cc3ccccc3cc2c1 26667640 HUHXMQIXUUPWDV-UHFFFAOYSA-N 494.612 6.191 30 1 JKEF Cc1ccc(C(C)(C)C)c(SC2=C(O)O[C@](CCc3ccc(N)cc3)(c3ccccc3)CC2=O)c1 27195897 PUGDUVZBIJDZBY-PMERELPUSA-N 487.665 7.212 30 1 JKEF Cc1ccccc1-c1cc([C@@H](OCc2cnc(Cl)c(Cl)c2)c2cncn2C)ccc1C#N 28359037 JYVFPMKYOGSQMC-XMMPIXPASA-N 463.368 6.275 30 1 JKEF CCO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O 28702645 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c4cc(C)co4)[C@]3(C)CC[C@@]23C[C@]13CCC(=O)O 2356824728 GYDNSDHLEFITDV-USYQBJBNSA-N 484.677 5.770 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC(C)=C3C4=CC(=O)c5c(cc(O)c(O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 2356837958 LOTZFXULRMRODN-WMTMDUPMSA-N 478.629 6.293 30 1 JKEF CCOc1ccccc1C/N=C(\O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1c[nH]c2ccccc12 9559708 MZDSMERHMSQMOX-FTJBHMTQSA-N 453.542 5.634 30 1 JKEF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cccc(C(F)(F)F)c2[nH]1)C(F)(F)F 34325546 WPABLAUGQPSKHQ-NRFANRHFSA-N 477.420 6.538 30 1 JKEF N#Cc1ccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1 38432015 XVVYEVDQSYDKTC-UHFFFAOYSA-N 487.456 5.412 30 1 JKEF CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1sccc1OCc1ccccc1 40395137 OGNDAUXAYVQJGS-SANMLTNESA-N 488.609 6.196 30 1 JKEF N#Cc1cc(-c2cccs2)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21 40847571 IUBYARQITZJLPM-UHFFFAOYSA-N 452.568 5.685 30 1 JKEF C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1Cc1ccccc1 58592699 JLFSNBABVFVKGI-BVPKOIEBSA-N 471.597 5.897 30 1 JKEF CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccc(C(F)(F)F)cc2)c1 66074985 PNJXCOLTMPBWJC-UHFFFAOYSA-N 450.504 6.225 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C(=O)O)[C@@]1(C)CCC(=O)O 84724633 VUWARXIOXCJWQT-IMQJRXMUSA-N 470.694 7.494 30 1 JKEF CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1 98082161 BQOOJVNXGICSKR-UQRQXUALSA-N 450.667 8.087 30 1 JKEF Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccccc1Cl 103175021 OUFSQMTUEATALH-HCGXMYGOSA-N 451.257 5.545 30 1 JKEF 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494.716 9.374 30 1 JKEF CC(C)(C)OC(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl 587887583 STMFYNYAHWCJEJ-UHFFFAOYSA-N 468.768 5.099 30 1 JKEF CCCCCCCCOc1cc2nc(C3CCC(OC[C@@H](C)OC)CC3)[nH]c2cc1Br 587951585 HKWFRAJVHJBYLQ-XEVCZEQESA-N 495.502 7.142 30 1 JKEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccc3cc(C(F)(F)F)ccc3n2)N1 962698267 GMIRXHSLSIATIL-ZWKOTPCHSA-N 458.333 5.100 30 1 JKEF CCCCCCCCCCCCCCCCC[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962709915 OVGUWGONRYAOFK-JTSJOTPCSA-N 489.829 9.666 30 1 JKEF CCCCCCCOc1ccc([C@@]2(CCCC(=O)OCC)NCCc3c(C)ccnc32)cc1 963070988 IMJYMOVZNBHXNK-MUUNZHRXSA-N 452.639 5.862 30 1 JKEF CC[C@@]1(c2cc(B3OC(C)(C)C(C)(C)O3)c(C)s2)NCCc2c(Cl)cc(Cl)cc21 963116413 WVYJZJGPXUJKNI-JOCHJYFZSA-N 452.256 5.462 30 1 JKEF C[C@@H]1CC(=O)C(C(=O)c2cccc(OCc3ccc(Br)cc3F)c2[N+](=O)[O-])=C(O)C1 1857592374 YEZZWVHFOGNZSB-NSHDSACASA-N 478.270 5.069 30 1 JKEF COc1ccc(Oc2c(/C=N\OCc3c(Cl)c(-c4ccc(F)cc4)nn3C)c(C)nn2C)cc1 1857648934 CCEMWBJYYZWAET-WKIKZPBSSA-N 483.931 5.273 30 1 JKEF CCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1 1857770853 BBZBQWFAPYWGBB-UHFFFAOYSA-N 485.675 6.599 30 1 JKEF CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@]21C2=C(Nc3ccccc31)c1ccccc1C2=O 1911579167 MRBSRTUEXKNABJ-HKBQPEDESA-N 472.544 5.648 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(C=O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356284498 FAQRUJCAUFLERP-ROXWLHCPSA-N 454.739 7.594 30 1 JKEF CC(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C)C=C[C@@H](C)C(C)C)CC[C@H]2[C@@H]2C[C@@H]3O[C@@]34C[C@@H](O)CC(=O)[C@]4(C)[C@@H]12 2356306356 AJLIEUONUUTPLK-IWPYADJJSA-N 486.693 5.343 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C(=C)C)[C@]4(CCC(=O)O)C[C@]34CC[C@@]12C 2356619299 AAYWYJTVGMRGJT-MGXJDFEASA-N 456.711 7.400 30 1 JKEF CC(=O)OCC[C@@]1(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]1C1=C[C@H](O)[C@@H]2C[C@H](O)CC[C@]2(C)C1=O 2356645435 QGNCOSRZVDSGPP-OKBJWKRTSA-N 476.698 5.472 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(F)ccc1F 1065048 APONSXLGKUVIBF-KCEQVHSLSA-N 457.904 6.383 30 1 JKEF Cc1[nH]c2ccc(-c3nnc(SC/C(O)=N/Cc4ccco4)n3-c3ccccc3)cc2c1C 2911376 FYTGNQHZVFOPEW-UHFFFAOYSA-N 457.559 5.874 30 1 JKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc23)c1 13489571 XFFMOMTYXRNGLF-GDLZYMKVSA-N 455.521 5.685 30 1 JKEF CC(/C=C/C(=O)O)=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 13557747 DNOUICUEXMCSDS-PYNZEFJLSA-N 458.558 6.469 30 1 JKEF N[C@H](COc1cnc(C#Cc2ccccc2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12 14962534 IDORTMHUPPZYPT-NDEPHWFRSA-N 494.598 6.127 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27096080 ACSASUOBKIUETQ-YFMMNMFTSA-N 491.941 5.382 30 1 JKEF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)CCCCCCCCCCCC2=O)C(C)(C)CCC1 27903204 YSBFIXMHOGFRGF-WAEALBSKSA-N 490.772 9.887 30 1 JKEF C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 33831738 GSEPOEIKWTXTHS-WTMNEXLISA-N 486.693 5.385 30 1 JKEF biogenic,in-vitro C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2OC(=O)C(=C)[C@H]2C)C[C@@H](O)[C@H](CCCO)[C@@H]1O 37865474 BAXJCGVWCCLFEQ-VBXJDGKGSA-N 498.704 5.270 30 1 JKEF COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(Oc5ccccc5)cc4)c3)cnn2CC#N)c1 45286461 FBFWOYFROHDYNA-UHFFFAOYSA-N 472.548 6.912 30 1 JKEF COc1ccc2c(Nc3ccc(/C(C)=N/OCCN(C)C)cc3)c3c(Cl)coc3nc2c1 72108937 KSHPUISYQKTVTA-RWPZCVJISA-N 452.942 5.689 30 1 JKEF CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(Cc2ccc(C)cc2)c1C 73240302 LMKOECNHXOTMJE-UHFFFAOYSA-N 453.667 7.582 30 1 JKEF N#C[C@@H](c1cccc(C(F)(F)F)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73241056 JSJMMQTWBCMACN-FQEVSTJZSA-N 453.851 5.772 30 1 JKEF C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1cccc([N+](=O)[O-])c1 73280770 DNSRJZHOCPTWTM-GZCPMLPSSA-N 465.590 5.328 30 1 JKEF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(C#N)cc1 82158907 HVDGNNUFJJWNGH-VXKWHMMOSA-N 467.617 5.548 30 1 JKEF CCNCc1cc(CC/C=C/C(=O)C2(Cc3ccc(O)c(OC)c3)CCCC2)cc(OC)c1O 85597115 IZSOPYZDXQIISC-UXBLZVDNSA-N 467.606 5.086 30 1 JKEF biogenic,in-vitro CCCCCCCc1cc(-c2ccc(OCC(=O)OCC)c(CCCCCCC)c2)ccc1O 103256398 OTIKVDVKNVXGFY-UHFFFAOYSA-N 468.678 8.027 30 1 JKEF CC(C)[C@@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H]3O[C@@]34C[C@@H](O)CC[C@]4(C)C2=O)[C@]1(C)CCO 136222921 YAVBMUREITUUBC-PVACEKKZSA-N 474.726 5.633 30 1 JKEF C=C([C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)[Si](CCCC)(CCCC)CCCC 195477454 AUMCMAQISPDTAH-DSSMMGBBSA-N 496.852 8.924 30 1 JKEF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@@H](O)[C@]5(C)C(=O)O)CC3=CC(=O)[C@@H]12 238734366 PZUQEBIOBVCCSP-JSSDBFOGSA-N 486.693 5.383 30 1 JKEF C=C1CC[C@@H](O)[C@@]2(C)C[C@@H](O)CC(C)(C)C[C@@H]2/C(C)=C\C[C@H](O)[C@@]2(C)C[C@@H](O)CC(C)(C)C[C@H]12 238786848 OEWCWLOOKAMEIU-XAJNNJJVSA-N 476.742 5.782 30 1 JKEF CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(OC)cc1OC 299819911 CATTVLRQRHAGQL-LJTKIVAUSA-N 459.671 7.312 30 1 JKEF COc1cc([C@@H](C)n2cnc3cc(C#CCCO)ccc32)ccc1OCc1ccc(C(F)(F)F)nc1 473159119 IHVVNQIYQOLNQR-GOSISDBHSA-N 495.501 5.381 30 1 JKEF COc1cc2c3c(c1)O[C@@](C)([C@H]1CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@H]6[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587447269 OXOOOYPTAWHEAW-CKTDCIIJSA-N 460.614 5.959 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)nc2-c2ccc(F)c(F)c2)N1 587726154 VHNCFGGUGUBFDI-AMXDTQDGSA-N 475.312 5.267 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccc(C#N)cc23)N1 587760630 ZLWHLDPQQZOPHX-WHEQGISXSA-N 484.369 5.821 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)C(Cl)(Cl)Cl)[nH]c1Br 587912485 PRGFOMHKYDUOOT-UHFFFAOYSA-N 455.950 5.392 30 1 JKEF Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962648402 XQGSUCVTMXGNPA-WXGMZPBLSA-N 494.488 5.305 30 1 JKEF N#CC[C@@]1(c2cc(F)c(F)cc2Cl)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189965 WFRQKOWRVDJUQS-KDOFPFPSSA-N 465.205 5.047 30 1 JKEF Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2cc3cnccc3s2)n1 1857586931 LKUXFOGPQZASDQ-UHFFFAOYSA-N 450.527 5.041 30 1 JKEF CC[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O 2356333684 UQSMZCYYNIALNN-HWVVVWFOSA-N 474.682 5.248 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)[C@H]2C=CC[C@@H](C)C2)c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c1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1cccc(F)c1)C(F)(F)F 13490887 ITGPNZOEGLNTQZ-OAQYLSRUSA-N 473.388 6.567 30 1 JKEF C=C(C)CC[C@H](Cc1c(O)c(C(=O)c2cccc(O)c2)c2c(c1OC)C[C@@H](O)C(C)(C)O2)C(=C)C 14768719 SCLYNFTTXATYFJ-WZONZLPQSA-N 480.601 5.503 30 1 JKEF biogenic C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 28360094 ACWNTJJUZAIOLW-BZJISQHPSA-N 498.748 7.660 30 1 JKEF C/C(=N\Oc1ccc(Br)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977229 KOWAHOGJVDUORL-ZVBGSRNCSA-N 471.682 5.167 30 1 JKEF CCC(CC)C(=O)Nc1sc(-c2nc(Cc3ccc(Cl)cc3Cl)no2)c(C)c1C#N 36412653 KGZCDFKKMRYQMI-UHFFFAOYSA-N 463.390 6.251 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]2CCC)C[C@@H](O)[C@H](C)[C@@H]1O 37865438 VQVQNWPFJVCLCY-XBOFNZPOSA-N 482.705 6.298 30 1 JKEF CCCCCCCCCCCCOc1cccc(C(=O)c2c(C(=O)O)n(C)c3ccccc23)c1 38158700 PPGPJRPUPZGQLM-UHFFFAOYSA-N 463.618 7.407 30 1 JKEF O=C1C=C2C[C@@]3(O)COc4cc(OCc5ccccc5)ccc4C3=C2C=C1OCc1ccccc1 45358409 PMEJEBIIYQEJJD-SSEXGKCCSA-N 464.517 5.156 30 1 JKEF CO/N=C1\[C@@H]2CCC[C@@]1(C)[C@@H](c1ccccc1Br)N[C@@H]2c1ccccc1Br 58519440 NNKOSJBIXDZSQJ-KSHFTBPHSA-N 492.255 6.406 30 1 JKEF C=C1C(CCOC(=O)/C=C/c2ccc(O)c(O)c2)=CC(=O)[C@H]2[C@H]1CC[C@H]1C(C)(C)CCC[C@]21C 96907182 NUXCVQJWVRCNMX-CYELNHJYSA-N 464.602 5.968 30 1 JKEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 104075604 LRCDCHYOZWWGFE-UQNFDQQLSA-N 450.398 5.554 30 1 JKEF O=C(/C=C/c1nc2cc(F)c(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O 211193836 LSTVFBPDBBAOEC-BQYQJAHWSA-N 463.390 5.524 30 1 JKEF C=C1CC[C@@H](O)[C@@]2(C)C[C@@H](O)CC(C)(C)C[C@@H]2/C(C)=C/C[C@H](O)[C@@]2(C)C[C@@H](O)CC(C)(C)C[C@H]12 238786846 OEWCWLOOKAMEIU-NUGQEPDRSA-N 476.742 5.782 30 1 JKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1ccc(Br)cc1)N[C@H]2c1ccc(Br)cc1 253733702 HGKQCIHPZXQRKN-PAVXZKNWSA-N 478.228 6.234 30 1 JKEF CCCCOc1ccc(C=Nc2ccc([C@]3(C)CC(=O)c4ccc(O)c(CCC)c4O3)cc2)cc1 587468800 JWLONXZKZVMDIC-PMERELPUSA-N 471.597 7.155 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(Br)cc2F)N1 587714889 GHUBKLPLULYXGG-XTZNXHDOSA-N 456.128 5.181 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C#N)cc2)(c2c(N)sc3c2CCC3)N1 587854253 QWSAZZKHYGUXLS-YEBMWUKDSA-N 482.422 5.418 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(F)(F)F)cc2[nH]1 587963530 YVHUZBCZFDYYNH-WTTDYEJESA-N 460.584 7.518 30 1 JKEF COc1cc2c(cc1OC)[C@@](C)(c1ccc(Oc3cccc(Cl)c3C#N)cc1)N(C)[C@H](C)C2 962640152 YYJHZECBCGUBTN-XGCWNURASA-N 462.977 6.161 30 1 JKEF N#Cc1ccccc1[C@@]1(c2ccc(Br)cc2)NCCc2cccc(-c3ccccc3)c21 962665325 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CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]2c2ccoc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c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1 2356684173 MBZAICUWMVFMEG-RZEREWPRSA-N 486.652 6.623 30 1 JKEF CN/C(=N/S(=O)(=O)c1c(C)cc(C)cc1C)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 13559261 JTASXWYBHGSGFN-QHCPKHFHSA-N 495.048 5.033 30 1 JKEF Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccc(OCCN(C)C)cc3)c2)c1 28475490 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SAZNPNYLSKFIJG-UHFFFAOYSA-N 460.614 7.718 30 1 JKEF biogenic,in-vitro COc1ccc(CSc2nc([C@@H](C#N)c3ccccc3Br)c(C(C)C)c(=O)[nH]2)cc1 103299868 LNRSTRPZMHVLOK-SFHVURJKSA-N 484.419 5.612 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCCCC 111345104 TWDXTTZMADIJNW-UUWRZZSWSA-N 478.934 13.365 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](C=O)[C@]43C)[C@H]12 118937481 SLWJVQQNDGLXTK-VPYLIYAWSA-N 470.694 6.124 30 1 JKEF endogenous,in-man CC1=C[C@H]2[C@@H](C(C)C)C[C@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)[C@@H]12 169300014 PDQHAJKBOILQIS-YHOMIYOTSA-N 472.054 5.541 30 1 JKEF CC1(C)C(=O)CC[C@]2(C)C3=CC[C@@]4(C)[C@H]([C@@H]5C[C@H]([C@H]6OC6(C)C)O[C@@H]5O)CC[C@]4(C)[C@@]34O[C@H]4C[C@H]12 255209034 FEWYETCJGHUWCT-ZQDXTNQRSA-N 484.677 5.193 30 1 JKEF O=C1C(C2CCCCC2)=C(O)C[C@H]1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1 299824802 XHQGHWHPDAWUIA-OAQYLSRUSA-N 488.049 5.385 30 1 JKEF CCCCCCCCOc1cc2nc(CSc3nc(O)cc(CC)n3)[nH]c2cc1Br 586966985 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963121549 NEZJOBYBHQJTEU-CRCAMNAQSA-N 458.747 6.455 30 1 JKEF N#Cc1ccc([C@@]2(CCc3cc(F)cc(Cl)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963224401 BSDOTJHOMGZDMK-IXCJQBJRSA-N 485.946 5.374 30 1 JKEF FC(F)(F)[C@]1(C#CC2CC2)NC(Nc2ccccc2Br)=Nc2ccc(Cl)cc21 1857542254 REDZQXWKFVNPGL-LJQANCHMSA-N 468.704 5.976 30 1 JKEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1c(Cl)cccc1Cl 1857772557 YXZBOBWNPGPWNA-BQYQJAHWSA-N 450.362 5.422 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@@H]2C[C@H](O)C=CO2)C1 2356386362 GOVVAPGKZTZZHX-XAQMWUEPSA-N 481.721 5.788 30 1 JKEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H]3C[C@H](c4ccoc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endogenous,in-man CC(C)=CCc1c(C)c2c3c(c1O)C(=O)C1=C([C@@H]4C=CC(C)(C)O[C@@H]4C=C1O)[C@]31O[C@H](C2)C(C)(C)O1 28637957 XBJUOMGRRJXLNS-NCLPNAMWSA-N 490.596 5.410 30 1 JKEF CC[C@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44156906 BSFNEZGCJQLGLA-JPPSJPBFSA-N 460.699 5.145 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(/C=N/OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 44324167 CJKGFARYLZMSQO-QHSAEIRZSA-N 496.780 8.279 30 1 JKEF N#CCc1c(C(=O)N[C@@H]2CCc3ccccc32)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45337078 OZZVGHKEPQBHOZ-HSZRJFAPSA-N 487.390 6.329 30 1 JKEF CC(C)N(CCOc1ccc(/N=C(/Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)C(C)C 84597536 OTSBHVRDRGPDPG-UHFFFAOYSA-N 483.578 7.393 30 1 JKEF C=C[C@H](C)CCC[C@H](C)CCC[C@H](C)[C@@H](O)CC[C@H](C)CCCC(=O)OCCCCCCCC 85913362 IMZJTUKFYBFYLT-KTBGKDHWSA-N 480.818 9.273 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC[C@H]5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@H]2C1 95486134 BLOLDTDESWLKOE-IDEONJNCSA-N 468.678 6.946 30 1 JKEF biogenic,in-vitro CC(C)=CCC[C@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc4ccccc4nc3Cl)c2O)O1 95592508 RZWOFKLLROERDA-LKXQCNMVSA-N 459.973 7.401 30 1 JKEF C[C@H]1/C(=N\CCCN(C)C)c2c(nc3ccc(Cl)cc3c2O)C[C@H]1c1ccc(C(F)(F)F)cc1 101275543 BXCHDURRLUFMSO-NQGDQHGFSA-N 489.969 6.329 30 1 JKEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)[nH]c(=O)c2I)c(C)c1 103259643 YYTPWSHXJDKBLQ-UHFFFAOYSA-N 471.298 5.312 30 1 JKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 104088238 FUIHPXMFNPVPIS-WEOOFMTQSA-N 491.531 6.158 30 1 JKEF COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 254153236 WGGSGJZBTUTNEO-BCSURIDZSA-N 468.722 7.242 30 1 JKEF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)c(=O)oc2c1C 586917058 CNPGVXVULYLYLP-UHFFFAOYSA-N 481.474 6.112 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1O 587879966 MYDLIELFTYGGTM-UHFFFAOYSA-N 468.424 5.877 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccccc2)c(Cl)c1 587880802 CTPVQQZKYCQAJJ-UHFFFAOYSA-N 458.772 5.936 30 1 JKEF N#Cc1cccc(F)c1-c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587893120 MASQEMATIWHLFU-UHFFFAOYSA-N 455.291 5.521 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(C(=O)OC)nc2[nH]1 587958486 GBIYUIQHSONEMY-KHPPLWFESA-N 469.714 8.495 30 1 JKEF CN(C)C=NC(=O)c1cc([C@@]2(c3ccc(C(C)(C)C)cc3)NCCc3c(Cl)cc(Cl)cc32)c[nH]1 963103580 FXOPYRWBAUMZAJ-HHHXNRCGSA-N 497.470 5.787 30 1 JKEF 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C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 2356488835 AZWJSKVIQRXVAO-MFYVBQCFSA-N 468.766 8.762 30 1 JKEF CCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1cc(CCCN)c2ccc(O)cc2c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c1ccc(C[C@](C)(Oc2ccc(C(C)C)cc2)/C(O)=N/S(=O)(=O)C(F)(F)F)cc1 27548409 RPLPJAOUQLPEKR-NRFANRHFSA-N 457.514 5.559 30 1 JKEF CC#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36350301 IBNIUYALFUTTNB-WAKXTLQYSA-N 453.630 5.594 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]2CCC)C[C@@H](O)[C@H](C)[C@@H]1O 37865405 VQVQNWPFJVCLCY-AAJZEELKSA-N 482.705 6.298 30 1 JKEF CCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 43366014 JAXLMVAWFOXCLE-AOYPEHQESA-N 468.724 6.582 30 1 JKEF O=C(/C(=C\c1c(O)cc(O)cc1O)Sc1ccc(Br)cc1)c1ccc(Cl)cc1 64499076 ZEXFVKFLBVXYIG-RGVLZGJSSA-N 477.763 6.235 30 1 JKEF N#Cc1ccc(CN2C(=O)c3cccc(Cl)c3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 72125089 GAFHSCHWWVXONU-HHHXNRCGSA-N 493.390 5.511 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@]4(CNC(=N)NC)CC[C@@H]5CCC[C@]53C4)s2)s1 85592344 IXNWLACHTWOAPD-BZXCDOEESA-N 479.715 6.141 30 1 JKEF biogenic,in-vitro N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1C1COC1 95581204 QDVZHYQTVWGKTL-UHFFFAOYSA-N 482.370 5.028 30 1 JKEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1nc2ccc(NC(C)C)nc2[nH]1 98185356 YBLQCHMNFBXIFM-UHFFFAOYSA-N 493.615 5.722 30 1 JKEF CCC#CC[C@H](C)[C@H](O)C#C[C@@H]1[C@@H]2C[C@](c3ccc(F)cc3)(CO2)[C@H]1C/C=C/CCCC(=O)O 101168246 ISFYVTPFEUJCBH-AKANBULLSA-N 466.593 5.104 30 1 JKEF C=CCN1[C@H]2CC[C@H]3[C@H]1CC[C@H]2N3[C@@H](c1ccc(C(=O)N2CCCCC2)cc1)c1cccc(OC)c1 103149644 YPSVUEGLGCEKOJ-PCPRHZMTSA-N 485.672 5.276 30 1 JKEF CCc1cc(C2CCC2)c(-c2nnc(OC)[nH]2)cc1C(=O)N1CCC(F)(c2ccc(C#N)cc2)CC1 149984873 KDVXBZMKDGYBII-UHFFFAOYSA-N 487.579 5.283 30 1 JKEF CCCCCCCCCCCCO[C@H]1[C@H](COCCN2CCCCC2)O[C@@H]2OC(C)(C)O[C@H]12 195501405 MWWWIYIITXUMNM-QEGGNFSNSA-N 469.707 5.671 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 257496871 NTFLZJIEKFOVHF-ZHDCMNIYSA-N 470.694 7.494 30 1 JKEF endogenous,in-man COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3ccc(C)cc3oc2=O)cc1 473147832 GCJZTWGSGWVZNN-NOQWHZBDSA-N 482.532 6.194 30 1 JKEF N#CC[C@@]1(c2ccc(Br)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324268 PZXVSUSOXXJLLL-GMAHTHKFSA-N 452.279 5.462 30 1 JKEF CCCCCCN[C@@H](CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884974 SPIXHVIZBVPTIP-VWLOTQADSA-N 459.461 6.325 30 1 JKEF COC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587908619 CTTAZNVHBSFZON-UHFFFAOYSA-N 457.913 5.759 30 1 JKEF C=CCc1cc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc(OCC)c1OCCC 962646619 UWJNOHVVKOTQCS-GRKNLSHJSA-N 482.668 6.439 30 1 JKEF Cc1cccc2c1[C@@](c1ccccc1)(c1ccccc1C#N)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963904116 OXLOGOBMBFBWRK-AYWVHJORSA-N 482.580 5.795 30 1 JKEF C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OCCCCCCCCCCCC)c1ccnc2ccc(OC)cc12 1857746446 HUIKVAVVLXULEN-NWDGNEFISA-N 492.748 8.118 30 1 JKEF CCCCCCCCCC=CCCC=C[C@H](O)[C@@H](CO)NC(=O)[C@H](O)CCCCCCCCC 2356304791 BJOOZVRXQJKFLX-OZNIXHKMSA-N 481.762 6.359 30 1 JKEF CCCCC[C@H](C)CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1 2356354954 BFXMUBSKNBCBJB-QHCPKHFHSA-N 452.635 7.164 30 1 JKEF CC(C)=CCCC(C)=CC[C@H]1C(=O)C(O)=Cc2oc3cc(O)c(CC=C(C)CO)c(O)c3c(=O)c21 2356403892 WXTFAECHIRSANJ-LJQANCHMSA-N 480.557 5.333 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@@H]3[C@H]3COC(=O)C3)[C@]12C 2356434312 LXNMRBHGHQWYSQ-JDYULPKDSA-N 454.607 5.041 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@@H]1C(=C)CC[C@H](C)C1(C)C)CC[C@H](C)[C@@H](C)CC[C@H](C)C(C)C 2356463328 XGDXHLWLPRFMEC-UOSUKIPLSA-N 456.843 10.904 30 1 JKEF COCO[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@@](C)([C@@H]23)[C@H]2CC[C@]3(C)C(=CC[C@@H]3c3ccoc3)[C@]12C 2356647004 XGKQKUAPPQLBQG-JTRDFEMLSA-N 452.591 5.285 30 1 JKEF C=C1CC=C[C@]2(C)C[C@]3([C@]45C[C@]6(C)C=CCC(=C)[C@@H]6CC4=C(C)C(=O)O5)OC(=O)C(C)=C3C[C@@H]12 2356654059 VUBVTXXNWUPOHC-USHDLKHBSA-N 458.598 6.075 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]12C 2356730149 KNOGSODQMVSFAW-KTOFERIYSA-N 464.602 5.808 30 1 JKEF C=C(C)[C@H](CO)CC[C@H](C)[C@@H]1CC[C@]2(C(=O)O)[C@@H]1CC[C@]13C[C@]14CCC(=O)C(C)(C)[C@@H]4CC[C@@H]23 2356765411 PPANFBGFDLUGQJ-MATHLMSJSA-N 470.694 6.270 30 1 JKEF CC(C)(C)c1ccc(/C=N\OCc2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)cc1 28647290 RZBXNERXNMIWJK-FDVSRXAVSA-N 465.500 5.775 30 1 JKEF COC(=O)[C@]1(C)C[C@H]2[C@@](C)(CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@@]4(C)CC[C@@]23C)C[C@@H]1O 31749691 HDIIUCVOZICRAQ-BLEXPEGMSA-N 480.645 5.757 30 1 JKEF CCCCCCCCCC(=O)N[C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 36330974 SISBOEFAYNVPMR-MUUNZHRXSA-N 493.736 8.053 30 1 JKEF CCCCCCCCn1c2cc(C(F)(F)F)ccc2c2oc(C(=O)N3CCOCC3)cc21 43781153 BSDQNGHYDZMDPR-UHFFFAOYSA-N 450.501 6.239 30 1 JKEF CCCCCCCCCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C2CCCCC2)cc1 44138246 HIROYZIUVTXYSG-UHFFFAOYSA-N 452.727 8.901 30 1 JKEF C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(Cl)c1Cl 73295251 GEFXJWAKMFPWEA-UHFFFAOYSA-N 486.342 7.864 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@](C)(CCC=C(C)C)O3)cc(OC)c1OC 95592639 QCZWIQGMACHXIP-ATMJUNJVSA-N 464.558 6.225 30 1 JKEF O=C1Nc2ccccc2/C1=N/c1ccc(C(=O)c2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1 103181640 RZJDRERDQPOCKO-UHFFFAOYSA-N 470.488 5.063 30 1 JKEF C[C@]1(COC(=O)CCC(=O)O)CC[C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@H]2[C@@H]1CC#N 103288007 UZRCWDAXUKJRKD-NANFOGFDSA-N 475.585 5.650 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(OC)c1OC 103542880 VNNAALOHUZDLAD-QTKVJMHQSA-N 491.584 5.868 30 1 JKEF CCCCCCCCN(C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1)C(=O)C1CC1 118920121 QGAUHTVOUGYPHL-VMIUUUFISA-N 499.780 6.928 30 1 JKEF C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(Cl)[S@](=O)CCc1ccccc1 118930368 DCNDNLARTYMCPA-HYBQTTBESA-N 471.062 5.400 30 1 JKEF C=C1CCC[C@]2(C)C[C@]3([C@]45C[C@@]6(C)CCCC(=C)[C@@H]6CC4=C(C)C(=O)O5)OC(=O)C(C)=C3C[C@@H]12 169669790 RBJDJJGMGHKQMI-ZEZNTJNFSA-N 462.630 6.523 30 1 JKEF CCCC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc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c1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 299810268 PBTJBDRMOYSPLI-VWVPHKFBSA-N 453.667 5.792 30 1 JKEF CCOC(=O)c1csc(/N=C/c2cc(/C=C/C(=O)c3cccs3)cc(C(C)(C)C)c2O)n1 473087959 MWGINGRHKZCSKU-KFKOHWMFSA-N 468.600 6.031 30 1 JKEF C=CCNC(=S)Nc1cc2c(cc1Oc1cc(C)cc(C)c1)[C@H](Cc1ccccc1)C(=O)N2 473101629 KEYWPUBYVWQNCR-QFIPXVFZSA-N 457.599 5.847 30 1 JKEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587089137 KUDWPXZSXLJMHG-UHFFFAOYSA-N 468.300 5.224 30 1 JKEF C=CCc1cccc2nc([C@H](CCC)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587199666 NIPFXBPBCVXQHU-MHZLTWQESA-N 465.597 7.014 30 1 JKEF C=CC(=O)Nc1ccc(-c2nc3cc(Br)c(OCCCCCCCC)cc3[nH]2)cc1 587243344 BZWORDLJNTUSMJ-UHFFFAOYSA-N 470.411 6.856 30 1 JKEF N#CCc1ccc2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1C2=O 587334190 HQHAMCOZRLQUSN-FIBWVYCGSA-N 475.475 5.444 30 1 JKEF N#Cc1ccc([C@]2(c3cccc(F)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587336295 QAUKZNXTDMDGIF-IXCJQBJRSA-N 453.444 5.845 30 1 JKEF N#CCc1ccc([C@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587378759 WKIZYMBTHZTCNO-VPUSJEBWSA-N 489.955 6.615 30 1 JKEF COc1cc2c3c(c1)O[C@@](C)([C@H]1CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587447838 WBCCXLJESKEDBQ-RZFZZFAQSA-N 474.641 6.349 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1cccc([N+](=O)[O-])c12 587701426 BUNYRBHGTAOEGT-YLVJLNSGSA-N 486.124 5.160 30 1 JKEF CCC[C@@H](CC1(c2nc3cc(C#N)cc(Br)c3[nH]2)CCCC1)C(=O)OCc1ccccc1 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C=C1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)N(C)C)[C@@H]2CC[C@H]3C[C@H](N(C)C(=O)c4ccccc4)CC[C@]3(C)[C@@H]12 59171208 MIBNSJGPBDCICQ-NELQOVGMSA-N 476.749 6.902 30 1 JKEF CC1(C)CCC2=C(O1)c1c(c3c(c4c1OC(C)(C)CC4)OC(C)(C)CC3)O/C2=C1/C=CC(=O)C=C1O 59171624 QSELLQGMFWFVJL-QJOMJCCJSA-N 490.596 6.421 30 1 JKEF Cc1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)O[C@@H](c1ccccc1)CC2=O 59775885 OPEYJCQUCFYYHO-MOPGFXCFSA-N 488.580 5.997 30 1 JKEF biogenic O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccc(-n2cncn2)cc1 72181615 RKCFHDGXOYAENC-KGVSQERTSA-N 450.325 6.049 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@@]2([C@H]1CCC[C@H]([C@H]2C[C@@H](O)C=CO2)C1)[C@@H](N)C=O 85544854 GOVVAPGKZTZZHX-ASWNIFBLSA-N 481.721 5.788 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCO[P@@]1(=O)CCCC(C(=O)OC)=C(C)O1 95579750 GMUNDLVPWCDUPY-YTTGMZPUSA-N 472.647 8.715 30 1 JKEF CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@](=O)(O)OCCN(C)C)O1 100035317 IKNZYYSAMBBYRT-XZOQPEGZSA-N 465.612 5.904 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1cccc(OC)c1)=C1/C(=O)O[C@@H](CO)C1=O 101515566 JJTRQPFRSASSFK-PIJNJCDPSA-N 487.681 6.007 30 1 JKEF CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1 103172606 ZSOBLIWLVJTXPL-DUXZTLNWSA-N 497.374 6.629 30 1 JKEF CC(C)/N=C(\N)c1ccc2cc(-c3ccc(-c4cc5ccc(/C(N)=N/C(C)C)cc5[nH]4)cc3)[nH]c2c1 139891485 ZJFBURGLVZMNJE-UHFFFAOYSA-N 476.628 6.211 30 1 JKEF C=C1CC[C@]2(C)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 255262332 RGPHNLFLNZTGEY-IUXZRFHASA-N 484.765 7.566 30 1 JKEF CC(C)n1c(=O)oc2cc(NC(=O)[C@H]3CC[C@@H](Oc4cc(Cl)ccc4C#N)CC3)ccc21 261095477 FIBBZHWCWNWZOF-GLRZTSSQSA-N 453.926 5.277 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(C(C)(C)CC)cc3)nc2cc1Br 586881577 NNIMLIKXOVSEPN-UHFFFAOYSA-N 471.483 8.419 30 1 JKEF Fc1cc(C(F)(F)F)c2[nH]c(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2c1 587113124 YJFHGTZFYBNHHK-UHFFFAOYSA-N 492.316 8.092 30 1 JKEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@@H]3CC[C@@]21C)-c1ccccc1C7=O 587205756 DCBBURIHSFKBBZ-ZHYQBJNRSA-N 499.654 6.993 30 1 JKEF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(O)c1 587239894 AQSHLTRFNKCDGU-UHFFFAOYSA-N 450.420 5.316 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12 587273547 LTKUIXFCMUMUBR-UHFFFAOYSA-N 494.514 8.527 30 1 JKEF CCCCCCCCC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356361 QGRCEWATIUMEIB-DGPALRBDSA-N 460.589 7.926 30 1 JKEF CCCc1c(O)ccc2c1O[C@](C)([C@H]1CC[C@H]3[C@@H]4C=CC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)CC2=O 587478588 GNGSFMWJBAIZDY-JPSSZPTMSA-N 488.668 6.993 30 1 JKEF N#CC[C@@]1(c2ccc(Br)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557641 ODULURIVHMGVGK-KNQAVFIVSA-N 454.251 5.065 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(Cl)C(=O)c1c([N+](=O)[O-])cccc12 587704203 IPTFPUWTCJNNRC-LILOVNGRSA-N 486.124 5.160 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2[nH]c3ccccc3c2C(=O)O)c1 587882066 KGSYIUGHHPWUAF-UHFFFAOYSA-N 477.347 5.550 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn(Cc2ccccc2)c2ncnc(Cl)c12 587889220 WXWBRJZHIDRERA-UHFFFAOYSA-N 483.786 5.150 30 1 JKEF CC(C)c1ccc(I)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895560 SQNPFVHTMPVXTL-UHFFFAOYSA-N 486.180 5.432 30 1 JKEF N#Cc1cccc([C@]2(CCc3cc(F)c(F)c(F)c3)NCCc3cccc(-c4ccccc4)c32)c1 962666284 JNMDDACPLPZZOB-PMERELPUSA-N 468.522 6.665 30 1 JKEF Cc1[nH]c2ccccc2c1[C@]1(c2ccccc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963192929 QWEWYMPDPSBPQC-CDZUIXILSA-N 453.589 6.891 30 1 JKEF CO[C@@H]1O[C@@]2(C=C(C)C(=O)O2)C[C@@H]1[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C 1857636622 BITNKCGZAOAJNA-GTZLRHEVSA-N 494.672 5.979 30 1 JKEF CCCCCCC=CCCCC[C@H](CCN)[C@@H](CC(=O)O)CC1(c2ccccc2)CCCCC1 2356313790 BBHNJONISUGPBS-IZLXSDGUSA-N 469.754 8.422 30 1 JKEF CC(C)=CCCC(C)=CC[C@]1(CC=C(C)C)C(=O)C(=O)C=C2Oc3cc(O)cc(O)c3C(O)=C21 2356347770 MNZPJLARPAPYHS-NDEPHWFRSA-N 464.558 6.221 30 1 JKEF CC1=C2C[C@@]34[C@@H]5CC[C@@H]6CCC[C@@]63C[C@H](C)[C@@]2(CC1)[C@]4(C)CC#CC[C@@H]1[C@H](CCCO)CC[C@]12C[N@]52 2356358089 XFUMJOMRQDSXIN-SCLWQCTESA-N 487.772 7.119 30 1 JKEF C=C(C)[C@H](C)CCC(=C)[C@H](C)CCC(C)=CCCC=C(C)CCC=C(C)CC[C@@H](C)C(=C)C 2356489639 DWXPRZBZUFAOIQ-XWHIBYANSA-N 452.811 11.343 30 1 JKEF CC[C@@H]1C=Cc2cc(cc3ccccc23)[C@H](CC)c2cc(cc(OC)c2O)C=CC(=O)CC(=O)CC1 2356501657 JHBRRFCXCBAOFU-PIKZIKFNSA-N 482.620 7.471 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@@H]2C1(C)C)[C@]1(C)CC[C@]2(C)CC[C@H](C)[C@H](C)[C@@H]2[C@@]1(C)CC3=O 2356660269 CXRAKVYKVUJFLI-XVZSVJIZSA-N 498.748 6.890 30 1 JKEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 2356670992 KHYYLWRVRFJTNS-XJVHEYPNSA-N 482.793 9.296 30 1 JKEF CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C 6716420 ZPTIDFIDKRDHIP-UHFFFAOYSA-N 481.571 6.995 30 1 JKEF COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)N(C)CCc2cccc(Cl)c2Cl)c1 27725323 NQFBYTKOIYSFMD-HXUWFJFHSA-N 452.425 6.507 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 28654664 DVXFDXIVWQWLIU-DIQRFASRSA-N 466.706 7.774 30 1 JKEF CCOC(=O)C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 39108870 CFHHSFXQHGMVIW-VWLRUQNISA-N 470.738 7.776 30 1 JKEF Cc1cc(NC(=O)c2ccccc2Cl)c2cc(NC(=O)Nc3cccc(C#N)c3)ccc2n1 40876532 KPSHLWBBHBUXSC-UHFFFAOYSA-N 455.905 5.965 30 1 JKEF Cc1ccc(CCNc2ncc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c(-c3ccc(C#N)cc3)n2)cc1 82158863 OEQITAMXXYZNAG-OYRHEFFESA-N 453.590 5.096 30 1 JKEF C=C1C[C@@H]2[C@@]3(C)CC[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](CC[C@H](O)[C@@H]6C)[C@]5(C)CC[C@@]24C(=O)O[C@H]3[C@H]1O 84724352 WCRHKJYIDBGGKV-DVIAKVNHSA-N 456.667 5.265 30 1 JKEF N#CC1(C(=O)N[C@@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1 84739757 HXCBWOVPCXIWGK-GOSISDBHSA-N 467.356 5.480 30 1 JKEF CC(=O)C1=C(O)[C@@](C)(CC=C(C)C)C(O)=C(Cc2c(OCC=C(C)C)cc(O)c(C(C)=O)c2O)C1=O 100088706 LACABBHUBUCHAU-NDEPHWFRSA-N 498.572 5.346 30 1 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482.668 6.341 30 1 JKEF O=C1C[C@@H](c2c(Cl)ccc(-c3cncnc3)c2Cl)CC(O)=C1Sc1ccccc1Cl 473120485 DDNZZRVXNUQUOD-LBPRGKRZSA-N 477.800 7.112 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2cc3c(cc2[nH]1)OCO3 586979225 UDRURYRCVUYYTL-UHFFFAOYSA-N 469.726 5.821 30 1 JKEF N#Cc1cc(Br)c2[nH]c(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)nc2c1 587068268 OFOCOQDKUFWBHQ-UHFFFAOYSA-N 464.710 5.963 30 1 JKEF CCCCCCCC(=O)NCCCc1nc2cc(OCCCC)c(Br)cc2[nH]1 587228324 OAQOBIADGWZGPG-UHFFFAOYSA-N 452.437 5.914 30 1 JKEF CCCc1c(O)ccc2c1O[C@](C)([C@H]1CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]31C)CC2=O 587477590 DJRPJOLLKSTNSQ-XPLJVUNGSA-N 476.657 6.827 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(C(F)(F)F)ccc2C(F)(F)F)N1 587715249 XPPPMHIVFPURNH-HUTHGQBESA-N 470.226 6.424 30 1 JKEF CCCCCCCCCCC[C@@]1(CC(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587811764 XALSVQUXVOKNNF-KOSHJBKYSA-N 470.467 6.802 30 1 JKEF CCc1ccc(NCCC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587885181 XLENFEFOTFKIMP-UHFFFAOYSA-N 493.434 5.951 30 1 JKEF CCCCCCCCOc1cc2nc(CC3=CCCc4cc(OC)ccc43)[nH]c2cc1Br 587934246 GJDRYXHNVSKUIC-UHFFFAOYSA-N 497.477 7.646 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]21C 685935469 KWAMDQVQFVBEAU-ZCYGSQTMSA-N 450.575 5.418 30 1 JKEF biogenic,in-vitro C#CCOc1cc(Br)c([C@H]2c3ccsc3CCN2Cc2cccn2C)cc1OCC 962396897 HEESVMXTXXUPCR-XMMPIXPASA-N 485.447 5.408 30 1 JKEF CCCCCCCCCCCCCCC[C@@]1(CC)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962673733 VGSURWPEXWZPLF-ACHIHNKUSA-N 494.764 8.420 30 1 JKEF Cc1cc(C)cc([C@]2(CCc3ccc(C)c(C)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963196036 QBPQKIDUJXNUHC-VSJLXWSYSA-N 484.687 7.920 30 1 JKEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 963631321 CTVXTPBRQFAJTR-DYYKPRDSSA-N 482.624 5.944 30 1 JKEF CC(C)c1ccc(NC(=O)CO/N=C2\CC[C@H]3C4=CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 1772587743 SYTINQSCNUQWJH-GTXJRXAJSA-N 476.661 6.365 30 1 JKEF CCN(CC)CCNC(=O)[C@H]1CC(C(CC)(CC)c2ccc(C#C[C@](C)(O)CC)c(C)c2)=CN1CC 1857578216 RNYPYXHYDLIBPE-PQHLKRTFSA-N 495.752 5.001 30 1 JKEF COC1=CC(=O)C(O)=C(CCCCCCCC=CCCCCCCCc2cc(O)cc(O)c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c5cc(C)co5)[C@]4(C)CC[C@]34C[C@]4(CCC(=O)O)[C@H]12 2356658103 GHKXTBCFVSTLGB-PBGBGWMVSA-N 480.645 6.342 30 1 JKEF CC(C)=CC[C@@H]1C[C@@]2(C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2OC(C)(C)C=C3)[C@]1(C)CC=C(C)C 2356674359 FEPFSKRMJCHSSP-AWTNLOOOSA-N 466.662 6.714 30 1 JKEF COc1cc(CCCN(CCc2ccccc2)/C(S)=N/CCc2ccc(F)cc2)ccc1O 13487701 SHLZVEQNSZIWEH-UHFFFAOYSA-N 466.622 5.546 30 1 JKEF Cn1cncc1[C@H](OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13489573 ACXPVQQIYOUAGF-GDLZYMKVSA-N 455.521 5.685 30 1 JKEF C=C1CC[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 14449601 DZBRQMXDWRVJOD-NIJOCRIKSA-N 484.589 5.529 30 1 JKEF C=CCSC1=N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@@H](c2ccccc2Cl)[C@@H]1C#N 17528390 BUCXZTZHAFAMEK-FVINJOMDSA-N 484.952 5.706 30 1 JKEF C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C 22938820 HWJXNJUIVILBAP-UQARTHHBSA-N 475.677 5.381 30 1 JKEF C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1cccc(-c2ccccc2)c1 27208462 YNCLTBZLTCIELL-USMPFQSLSA-N 460.555 5.067 30 1 JKEF C=C(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 27620423 WMDCGNLQYPRTBP-YXPVSBKJSA-N 454.607 5.369 30 1 JKEF CCCO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O 28702559 LOLUDBQZBNIHFI-RCCHARBYSA-N 450.535 5.317 30 1 JKEF CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccsc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1 28818261 DSSSZHYCKLIZGW-ZDHFQYEKSA-N 499.676 5.485 30 1 JKEF CONC(=O)c1ccc(C(=O)/C=C/c2cc(-c3cc4ccccc4s3)c(OC)cc2OC)cc1 35274948 TZHCTDOWNOCAOK-OUKQBFOZSA-N 473.550 5.773 30 1 JKEF CCCCCCCCCCCCn1nnc([C@@H](C(=O)Nc2ncccc2C)c2ccccc2)n1 36331021 PZUKTMTYJWVKNR-DEOSSOPVSA-N 462.642 6.068 30 1 JKEF CCCCCCCCCCC(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1 43511406 WLIMDBASLHLPFL-AEXLCDENSA-N 472.666 6.953 30 1 JKEF COc1nc(-c2ccccc2)c(Sc2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1C#N 49112476 XKWHCFDYDJCOHC-UHFFFAOYSA-N 463.389 7.754 30 1 JKEF CSc1ccc(-c2n[nH]cc2/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 64559795 SEOVNJQTOIQENQ-YSURURNPSA-N 460.415 6.675 30 1 JKEF N#Cc1cc(Cl)cc(Oc2cc(OCc3nc(-c4ccc(Cl)cc4)no3)ccc2Cl)c1 72109929 VYOWQMFTCPKETE-UHFFFAOYSA-N 472.715 6.940 30 1 JKEF CCCCCCCCOC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC 73406834 RMXJSOADKNKNFK-RUZDIDTESA-N 456.708 7.540 30 1 JKEF Fc1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Cl)cc3)n2)cc1 84632294 PBNOKGPQTDGNOC-OOAXWGSJSA-N 462.941 5.864 30 1 JKEF CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1 95591226 MKYRPRDDRMSECU-UHFFFAOYSA-N 459.561 6.422 30 1 JKEF C=C1/C(=C\C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/C=C/C(O)(CC)CC)C[C@H](O)C[C@H]1O 100034068 LVLLALCJVJNGQQ-ZCPUWASBSA-N 454.695 6.427 30 1 JKEF in-vivo CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)cc1 104077165 GRCFKUBKKKQORE-XWRJMCRASA-N 481.976 5.827 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 138498465 KYVIMLZITXJGDJ-FKFSIEPDSA-N 454.695 7.774 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255276787 WLCHQSHZHFLMJH-OQYXBDBKSA-N 486.693 6.010 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@@H]3O)[C@@H](C)C(=O)O 255287555 ZPSJWLSADLCKBZ-MNGIRRGESA-N 468.634 5.288 30 1 JKEF N#Cc1cc2c(nc1N)Oc1ccc(Cl)cc1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335379 WIRLQUOGFOUDTH-YIXXDRMTSA-N 499.885 5.442 30 1 JKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587567917 FVHRQGBHTHRDSV-FHFHAPQWSA-N 477.516 5.955 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602626 IXJSYXGDFLCKQJ-UIDSPVJTSA-N 498.619 6.625 30 1 JKEF C=CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OCC)c1OC(C)C 587795020 QCCGUDMHEZZAHG-NPMXOYFQSA-N 462.403 6.126 30 1 JKEF COc1ccc([C@@]2(c3ccc(CC#N)s3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587848685 PMAZRKQWSGKPOG-QKFKETGDSA-N 471.395 5.550 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(-c2ccccc2)c1 587883187 ZUZLOYXJYLQLJG-UHFFFAOYSA-N 473.197 6.133 30 1 JKEF CC(C)c1cc(OC(C)(C)C)n(-c2c(Br)cc(Br)c(Cl)c2C#N)c1O 587935616 OKMDBUIRACXNCZ-UHFFFAOYSA-N 490.623 6.534 30 1 JKEF C=CCOc1ccc(Cl)cc1[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963139782 LEHSTPXRJQKXFG-SANMLTNESA-N 478.976 5.292 30 1 JKEF Cc1cc(O)c([C@@]2(c3ccccc3Cl)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1Cl 963210407 ZVXRZUIIDQYKGO-DGPALRBDSA-N 499.441 7.422 30 1 JKEF N#Cc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc6ccccc56)c(=O)c34)C2)cc1 1772654993 SXXYVLVTXMRXNV-QHCPKHFHSA-N 476.605 5.178 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1cccc(O)c1)=C1C(=O)O[C@H](CO)C1=O 1857624437 SJQLNZBCIVLZCU-RUZDIDTESA-N 473.654 5.704 30 1 JKEF C=C(C)[C@H](O)[C@@H]1C[C@H](C)C2=C3C[C@H](O)[C@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]54C)[C@]3(C)C[C@H]2O1 2356336760 MRBFVJVQQIVGMY-OAPCJENBSA-N 470.694 5.616 30 1 JKEF C=C(CC)[C@H]1[C@H]2C[C@@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(CC)CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45CC)[C@H]13)C(=O)O2 2356339995 DKYLCHVOWUFCQX-NMXMHZGOSA-N 496.776 7.711 30 1 JKEF CC(=CCC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3)C(=O)O 2356434561 VYZGQLBKGMFPIP-KEEXXOBTSA-N 470.694 6.723 30 1 JKEF CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(CCCC)O1 2356631559 GLJRDOZAPBZMTC-UKPGIYTDSA-N 458.576 7.476 30 1 JKEF CC(C)(O)C=CC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)C4=CC(=O)[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356672726 VQIWXHHPWAHGHX-CZOLGXNXSA-N 484.677 5.000 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4cc[nH]c4)C3)C[C@H]3[C@H](CCC[C@H]3CO)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356674694 RALKKXOYSVAWPF-DJKFVIMASA-N 477.733 6.546 30 1 JKEF CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1C#C[P@](=O)(O)C[C@H](O)CC(=O)O 26720984 RFQWSKWYPYLLJK-OAQYLSRUSA-N 481.460 5.093 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3cc(Cl)ccc3c(=O)c21 27086565 AAWFFIKIQUOWQS-APYYXTLJSA-N 476.835 5.959 30 1 JKEF COc1ccc(Nc2nc(N/N=C\c3cc(Cl)ccc3O)nc(Nc3ccccc3)n2)cc1 64245814 KPOUHQFJDIFEDM-QFEZKATASA-N 461.913 5.172 30 1 JKEF FC1(F)N(C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C(F)(F)C1(F)F 64624425 ZYYBBMCBAFICKK-UHFFFAOYSA-N 495.079 5.614 30 1 JKEF in-vitro CC(C)(C)OC(=O)N(Cc1ccccc1)C[C@H](OS(=O)(=O)c1ccc(F)cc1)c1ccccc1 73195971 JZHKTVPFYPGMAR-DEOSSOPVSA-N 485.577 5.710 30 1 JKEF Clc1ccc(COc2ccccc2/C=N/O[C@H]2CCN(Cc3ccccc3)C2)c(Cl)c1 95590125 OEJHEFCUZOWJRG-YJGSSNSBSA-N 455.385 6.197 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)CC[C@](C)(C(=O)O)C[C@@]21O 100783670 FCVHQYZUEPQNJU-OWZWDWAOSA-N 486.693 5.528 30 1 JKEF endogenous,in-man C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@](O)(C(C)C)C2CC2)C[C@@H](O)C[C@@H]1O 102194855 KRIFCSVCDLOHLI-RVZLRQPZSA-N 454.695 6.117 30 1 JKEF CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)Cc1ccc2c(c1)Cc1ccccc1-2 103244772 NPRAVFGRLGWYIO-XIFFEERXSA-N 488.606 6.955 30 1 JKEF CCC/C=C\C(Br)=C/[C@@H](O)CCCCCC/C=C/C#CC#CCCC(=O)OCC 169622013 PREFNHDXWDEDCP-UEDQJBFYSA-N 463.456 6.229 30 1 JKEF CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2ccc(Cl)cc2Cl)[nH]1 169721508 ZKRQJCGQVVUCPI-KTKRTIGZSA-N 465.509 8.662 30 1 JKEF C=C(C)[C@@H]1CC[C@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC=C(C)C(=O)O5)CC[C@@]24C)C[C@]13CCC(=O)OCC 238742740 LORJBNLTPQGANH-MMWXJGLUSA-N 496.732 7.423 30 1 JKEF COC(=O)C[C@@]1(C/C=C(/C)CC/C=C(\C)CC/C=C(\C)[C@H](O)[C@H](O)C=C(C)C)CC(=O)C=CC1=O 238787653 QPCQLFQZYQVLOI-FXSDTDOTSA-N 486.649 5.111 30 1 JKEF CC(C)c1ccoc1C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C(O)=C[C@]4(C)[C@@H]3CC[C@@]21C 255247190 NNQATDLHEVXZGQ-MPOXODBASA-N 468.634 6.536 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12 255248462 NSLGONDVJPFEEN-LMSCMDSGSA-N 486.693 6.154 30 1 JKEF C=C(C)[C@H]1CC[C@@](C)(O)[C@@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C2O)C1 473135257 NCFPHBHTPSXYFH-DKGMKSHISA-N 484.677 6.861 30 1 JKEF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587049113 OVMFCFSCFQXJSE-UHFFFAOYSA-N 477.874 5.417 30 1 JKEF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(C#N)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587057202 UPKCCWIZZKAGAE-FQEVSTJZSA-N 453.329 5.306 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ccc(F)c(OC)c3N)[nH]c2cc1Br 587134176 JZXNQNCPUYGSPF-UHFFFAOYSA-N 464.379 6.462 30 1 JKEF O=C(c1ccc2ccccc2c1)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626119 QRTPRCGPXFNVBJ-UHFFFAOYSA-N 475.310 7.609 30 1 JKEF CCCCCCCCCCC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)=C(C)C1=O 587819400 HQGZWPPELRCKHA-DNOBIOAJSA-N 490.501 7.694 30 1 JKEF CC(C)(C)c1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877480 MNDRJCYMMPFUCZ-UHFFFAOYSA-N 469.206 5.469 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c([C@H]3CCCCO3)c(O)ccc2c1 587886234 MGCBIJHODKWRGY-XMMPIXPASA-N 468.380 5.804 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])c(NCc2ccccc2)cc1F 587892695 CENLNEUVLPLKHH-UHFFFAOYSA-N 486.330 5.363 30 1 JKEF Cc1cc(C)cc([C@@]2(C=O)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963010794 HMQBDEAGZARARL-CUBQBAPOSA-N 486.955 5.032 30 1 JKEF COc1cccc([C@]2([C@H]3CC[C@@H](C(=O)O)CC3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963188087 AAGRTBBVSLMQAL-ZJSFRRNISA-N 480.608 5.953 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1c(F)cccc1Oc1ccc(Cl)cc1 963192142 QFEXCBAKFVDIDE-WNJJXGMVSA-N 468.959 7.484 30 1 JKEF Cn1nc(C(F)(F)F)c(/C=C/C=C/C(=O)/C=C/C=C/c2c(C(F)(F)F)nn(C)c2Cl)c1Cl 1857566026 KJBSZGAMIAEBEV-JMFUVXGRSA-N 499.242 5.906 30 1 JKEF C=C[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)[C@]3(C)CC[C@]23C[C@@]13CCC(=O)O 2356334000 ZEQDQOTYIDNORL-DKBOUEGISA-N 454.651 6.554 30 1 JKEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@@H](c1ccc(O)c(O)c1)[C@@H](C(C)(C)C=C)O3 2356340251 KNGONEALQQNFEE-DHLKQENFSA-N 478.541 5.770 30 1 JKEF C=C(C)[C@@H]1[C@H](O)C[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC=C(C)C(=O)OC)CC[C@]23C)[C@]1(C)CCC(=O)O 2356418464 KHDLMBQTYGGSPY-CNUNRFJVSA-N 486.693 6.329 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCC=CCCCCC=CCCCCCCCCCC=C[C@@H](O)C#C 2356645455 QTTDGOHJJYZQSI-SZAHLOSFSA-N 494.804 9.001 30 1 JKEF CC1=C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]32c2ccc([nH]2)C1=O 2356718470 XJNCIAFVQZHWHH-SPOVGELDSA-N 493.651 6.028 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)[C@H](OC(=O)C=Cc1ccccc1)C[C@]1(C)O[C@@]3(CC[C@]21C)COC(=O)C3 2356855830 RTQDZNDSWVKNCD-SAQJKEKHSA-N 464.602 5.639 30 1 JKEF Cc1cccc(C)c1NC(=O)[C@H](c1ccc(C#N)cc1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95568047 QUKDRYLNKMQKMH-LJAQVGFWSA-N 484.559 5.780 30 3 JKEF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1cccc(C#N)c1)CC2 1631530 SKBSXMPUTODDQR-QFIPXVFZSA-N 488.609 5.110 30 1 JKEF C[C@@]12CC[C@]3(C)CC[C@@](C)(C(=O)O)C[C@@H]3C1=CC(=O)[C@H]1[C@]2(C)CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 13338954 GSEPOEIKWTXTHS-KANPLUEOSA-N 486.693 5.385 30 1 JKEF in-man C=CCNc1cc(N2CCC(NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)n1 13650774 AMWQLNKXSZNAPR-UHFFFAOYSA-N 490.602 5.299 30 1 JKEF Cc1cc(SC2=C(O)O[C@](CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1O 27991645 HNYPMHGDHSKVDL-MHZLTWQESA-N 454.632 6.834 30 1 JKEF C[C@H]1CC[C@H]2C(=CC(=O)CC2(C)C)[C@@]1(C)CC[C@H](CCCc1ccoc1)COS(=O)(=O)O 40836229 HXZXVJCOLAWFQO-LSYVANFTSA-N 466.640 5.796 30 1 JKEF CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1 40951305 YWPTTYPLPQAACL-XCJLJZCSSA-N 498.483 5.252 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H]2O[C@@H]2C(C)(C)[C@@H]1CC3)C(C)C 44406048 PRGJYRHJMFJXSW-KUHDHTCPSA-N 496.732 6.784 30 1 JKEF C=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccc(N(C)C)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O 96924233 HGHTVQVBQFJHHM-NSWAOJHASA-N 463.618 5.595 30 1 JKEF N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N 103176949 FQZAXANSQJCDFM-UHFFFAOYSA-N 499.357 7.026 30 1 JKEF N#Cc1cc(C(F)(F)F)ccc1N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 103303285 FCJZZWNHWMKTJN-UHFFFAOYSA-N 490.451 6.798 30 1 JKEF CCc1nnc(-c2cc(C(=O)N3CC[C@@H](c4ccc(C#N)cc4)C[C@@H]3C)c(C)cc2C2CCC2)[nH]1 150332842 UQQCOLUQWOZIJT-WMZHIEFXSA-N 467.617 5.890 30 1 JKEF CCC(CC)/N=C1\C=C(c2cc(NC(CC)CC)c3ccccc3c2O)C(=O)c2ccccc21 169722488 PCAOKQXIIIDCTJ-VEWQFJOQSA-N 454.614 7.404 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255260632 QEBAXZCXAFWBDK-MCCXVPLXSA-N 468.766 8.596 30 1 JKEF O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO 299831843 ZXJHYOIIXXSNSW-UHFFFAOYSA-N 465.938 5.012 30 1 JKEF CCN(CC)CCC/N=C(/Nc1c2ccc(Cl)cc2nc2ccc(OC)nc12)c1ccccc1 299867789 YTTMMOCBCWLVJL-UHFFFAOYSA-N 476.024 6.036 30 1 JKEF COc1cc(OC)c(/C=C/C(=O)c2ccc(OC)c(/N=C/c3cccc(OC)c3O)c2)c(OC)c1 473103927 NFGRNJJNVDVMTK-YZLGGCLISA-N 477.513 5.082 30 1 JKEF COc1cccc(/C=C\c2cc(-c3nc4ccc(C#N)cc4[nH]3)c3cc(Br)ccc3n2)c1 587004483 WYXKHLOLKVAZCZ-YVMONPNESA-N 481.353 6.591 30 1 JKEF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cs2)cc1 587013499 YNIUEMQSVKQPPG-UHFFFAOYSA-N 499.518 6.515 30 1 JKEF COC(=O)C1=C(C)NC(C)=C(c2nc3cccc(C#N)c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587058329 YFIKAXKTRUXEDJ-IBGZPJMESA-N 453.329 5.306 30 1 JKEF FC1(F)Oc2cc3nc(-c4cccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)[nH]c3cc2O1 587111529 KXHUFCJHZDORAW-UHFFFAOYSA-N 486.318 7.256 30 1 JKEF Cn1c(C(F)(F)F)cc(C(F)(F)F)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335309 ZZLFMOLZBTZQJE-WIYYLYMNSA-N 487.371 6.182 30 1 JKEF CCCCCCCCCCCCC[C@H]1C(=O)C(=O)C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587447016 JYPUGRBFMSMPHM-DKGMKSHISA-N 482.617 5.610 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc(C(F)(F)F)cc2)N1 587713919 OKPPOHQWKPGCRF-MGNBDDOMSA-N 498.236 5.906 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 587895290 CENFGIHAIZKHKN-UHFFFAOYSA-N 471.365 5.763 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Cl)nc(C#N)c2[nH]1 587962201 AZVALEUCXRGDSP-NDIHOMSCSA-N 453.030 6.420 30 1 JKEF COc1cc2c(cc1OC)[C@@](c1ccccc1)(C(F)(F)C(F)(F)C(F)(F)F)N(C)[C@H](C)C2 962623374 KFYVHOXVUWTEJN-YJYMSZOUSA-N 465.409 5.657 30 1 JKEF O=C1/C(=C/c2ccc(Cl)cc2)[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21 962961816 HLAGPBIDGBBQNS-ZIBAQOEHSA-N 486.301 5.394 30 1 JKEF N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)c(-c2ccoc2)c1 1772613760 RGMVBXLMCQWEMO-HSZRJFAPSA-N 463.415 5.725 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cccc3ccccc23)cc1 1772615204 CRAXOMNYUPTTEF-UGRFGIJGSA-N 476.572 7.332 30 1 JKEF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OCc4cc(C)nn4C)[C@@](C)(CC[C@@H]21)C3 1857593237 LZAMNONMWYAUAL-DYAFNHGQSA-N 469.670 5.967 30 1 JKEF COc1cccc(C(=O)O[C@H]2[C@@H](C)C[C@]3(OC(C)=O)C(=O)C(C)=C[C@@H]4[C@H](CCC(C)=C[C@@H]23)C4(C)C)c1 1857763754 BBEMQQGCEIHGJG-POFDGAAOSA-N 494.628 5.706 30 1 JKEF O=C(Nc1ccccc1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 1857768762 WFSSTQHJHHIKKT-OBGWFSINSA-N 457.485 5.610 30 1 JKEF CC(=CC[C@]12O[C@]1(C)[C@H](O)c1ccccc1[C@@H]2O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356388985 CBCKYHVYINCXKR-RABLVESHSA-N 470.738 8.070 30 1 JKEF CCCCCCCCCCCCCCCCCCC=CC=CCCCCCC[C@@H](O)CCCC 2356469168 CIJPSHANCVXCAK-XIFFEERXSA-N 476.874 11.642 30 1 JKEF C=C(C)[C@H]1[C@@H](O)C[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(=C)C)CC[C@@]43C)[C@H]12 2356610930 CMBZCUVUDFRKAG-XXHMCPTOSA-N 456.711 7.256 30 1 JKEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1 13557838 CUIZIHXURJBOFC-ABBHQSEISA-N 458.967 6.237 30 1 JKEF N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1OCc1ccccc1 27526146 ADQMDQVZOSPWJP-DEOSSOPVSA-N 475.032 6.290 30 1 JKEF CC(C)/N=C(/N)c1ccc(NC(=O)c2sc3cc(/C(N)=N\C(C)C)ccc3c2Cl)cc1 28471637 MBHOKYKHQMJQOC-UHFFFAOYSA-N 456.015 5.034 30 1 JKEF COc1nc(-c2ccc(Cl)cc2)c(SC2CCCCC2)c(-c2ccc(N(C)C)cc2)c1C#N 49034659 DRBKNNHXGVYKCH-UHFFFAOYSA-N 478.061 7.440 30 1 JKEF CCCCCCCCCCCCCCCCCC[N+](C)(C)CCO[P@@](=O)(O)OCCCC 49709254 NOVHMWJNOBPEHE-UHFFFAOYSA-O 478.719 8.258 30 1 JKEF CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccncc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1F 71388870 LVTZWGBINSZLDM-UHFFFAOYSA-N 487.575 5.251 30 1 JKEF C=C(C)CN(CC)c1nc(NCc2ccc(F)c(C(F)(F)F)c2)nc(Oc2ccc(OC)cc2)n1 82066527 XNBGTFQRGYPCLK-UHFFFAOYSA-N 491.489 5.845 30 1 JKEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCCC2)nc1 95583726 ILBQNLXITFCWDX-UHFFFAOYSA-N 493.611 5.134 30 1 JKEF CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CCc2ccccc2)c2ccccc2)=C(O)O1 100785418 MEWDYCMIJBQYII-DHIFEGFHSA-N 454.610 7.334 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1cccc(Cl)c1)=C1\C(=O)O[C@H](CO)C1=O 101515489 ZEJLCQTUIKYPOY-NPJIAGGLSA-N 492.100 6.652 30 1 JKEF C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F 101630180 DDXYWMGFJXXYFK-QLBJFCOMSA-N 474.498 5.604 30 1 JKEF CCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCC 136833917 XAFPRWYKXXBKSF-PUPDPRJKSA-N 492.961 13.467 30 1 JKEF CCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)o1 150259581 NDORPPFZRBVLQC-UHFFFAOYSA-N 454.574 5.766 30 1 JKEF C[C@]12CCC[C@H](/C1=N\O)[C@@H](c1ccccc1Br)N[C@@H]2c1ccccc1Br 169321805 WBWVWKIAQATFOI-ZTGYMKNNSA-N 478.228 6.234 30 1 JKEF CCCCCCCCCCO[C@@H]1[C@H]([C@H](C)OCCCN(C)C)O[C@@H]2OC3(CCCCC3)O[C@@H]21 254201104 TWXQPKNAFFNJQA-FZPKUJNRSA-N 469.707 5.670 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)OC)[C@H](C(C)C)CC[C@]43C)[C@@H]12 255191817 ABZVOPDGFRXKOS-LWGGABALSA-N 456.755 8.453 30 1 JKEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 299882743 QFTOOBXZSGMXPM-PIHWLFTQSA-N 459.542 5.959 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc2c1 586965062 FCNWQMHNKVYEPG-UHFFFAOYSA-N 481.368 5.933 30 1 JKEF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587072885 ZEFXKXYNQHZBIX-YYCQKVSCSA-N 450.291 7.126 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Br 587187034 CMOYKTLZFZDNEA-QGZVFWFLSA-N 454.412 7.359 30 1 JKEF CCCCCCCCCCCCCCCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817811 DRNNNWIGLSCBTE-WIOPSUGQSA-N 482.566 9.425 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(ccc3cc(Br)cnc32)c1 587889358 YOWLOVVHEMXDIV-UHFFFAOYSA-N 499.195 5.563 30 1 JKEF Cc1cc(O)cc2c1[C@@]1(C=C(c3ccccc3)O2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963190310 FNCQAWKWQKWBML-GMCHKSTQSA-N 470.572 6.501 30 1 JKEF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2cc(F)cc(Cl)c2)(C(F)(F)F)N1 963196356 TVMPNHMVAVXTAN-ZBFHGGJFSA-N 476.175 5.556 30 1 JKEF CCOC1=C(C)C2=CC=C3[C@@]4(C)CC[C@@]5(C)CC[C@@](C)(C(=O)OC)C[C@H]5[C@]4(C)CC[C@@]3(C)C2=CC1=O 1857552039 RYJSBGHRHFLPHK-JSJVQHDDSA-N 492.700 7.265 30 1 JKEF CCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4C#N)cn23)CC1 1857654782 LXXFUPYBAZMVKW-UHFFFAOYSA-N 484.003 5.248 30 1 JKEF CCCCCCC[C@H](CC=CCCC(=O)N(C)CC(Cl)=C[C@@]12O[C@@H]1CC=C(C)C2=O)OC 2356463341 XJIJYQSUBSXMEX-JQYIIUTOSA-N 466.062 5.726 30 1 JKEF C=C1[C@H]2[C@H](O)C[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@@]5(C)CC[C@@]43C(=O)O)[C@]2(C)CC[C@H]1O 2356476602 LWKBRYTVAGKWHM-RZCDONHRSA-N 456.667 5.734 30 1 JKEF CC1(C)[C@@H](O)CC(=O)[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@@](C)(C=O)CC[C@]3(C(=O)O)CC[C@]21C 2356630793 DSEIMSKTKHPAMY-NCJZTAKNSA-N 484.677 5.592 30 1 JKEF Cc1cc(SC2=C(O)O[C@](CCc3ncsc3C)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 26397609 FZVSEIOEFSDZOA-SANMLTNESA-N 489.703 6.386 30 1 JKEF COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(-c3ccc(C(C)=O)s3)c2)cc(OC)c1OC 29312137 ZWTZDHXQJJDFIW-BQYQJAHWSA-N 482.554 5.557 30 1 JKEF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc21 29479653 LTUBIKPWZWDCIJ-UHFFFAOYSA-N 492.347 5.168 30 1 JKEF CCCCCCCCCCCCCC[P@@](=O)(OCC)OCc1ccccc1Oc1ccccc1 44070057 AFQBKIVZNQKUMU-UUWRZZSWSA-N 488.649 9.926 30 1 JKEF Cc1ccc(S(=O)(=O)OCCC[C@@H]2OC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1 45319774 YXBPEHPZLSDTFM-NDEPHWFRSA-N 491.653 5.743 30 1 JKEF C=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](OC)[C@@H]5OC5(C)C)ccc(O)c4c(=O)c3c2[C@@H]1OC(C)=O 49021817 SFYPAIOIHIQQBW-ZCRCEUOWSA-N 494.540 5.014 30 1 JKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1 49589279 XBCBLZCNMGYMJV-UHFFFAOYSA-N 480.693 8.530 30 1 JKEF CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cncc(C#Cc2ccccc2)c1 66077867 DLJMVQOEPKPLGP-UHFFFAOYSA-N 483.615 6.001 30 1 JKEF CC1(C)Oc2ccccc2C=C1CN1CCC(C#N)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1 72123480 HHWWDBKKJFTBGV-UHFFFAOYSA-N 484.427 5.584 30 1 JKEF C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1ccc2ccccc2c1 84654015 FISVCZFDWMBBMP-ZVHZXABRSA-N 469.351 6.404 30 1 JKEF COc1ccc(C(=O)/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2c1C=CC(C)(C)O2 84708148 NEIGFXIPFMKHGO-CAPFRKAQSA-N 487.599 8.245 30 1 JKEF C=C(C)[C@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)OC)[C@@]3(C)CC[C@@]23C[C@@]13CCC(=O)O 85851471 IVXMRCQSVUIHRC-MHQFEWAVSA-N 484.721 7.582 30 1 JKEF in-man C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCC#Cc4ccc(-c5ccno5)cc4)[C@H]3[C@@H]1CC[C@@H]2O 95584078 BTKBDYIATAATDW-SSRAHALTSA-N 495.663 7.102 30 1 JKEF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(C)CC[C@@]32C)C1 95912193 CYFAPZFVQGEVID-SFLKSZFZSA-N 452.635 5.561 30 1 JKEF biogenic,in-vitro CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 100783943 DFSIQVYXMRYQGI-FVPWHPQWSA-N 468.678 6.189 30 1 JKEF endogenous,in-man CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccc(C#N)c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c2ccccc2)C1 299851436 GHXFKGBCIJKORU-HHHXNRCGSA-N 472.666 7.427 30 1 JKEF CCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1 299865828 URENLINVWYHUHI-SANMLTNESA-N 488.738 7.210 30 1 JKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c12 587112091 GVLCMFCTBCOMAO-UHFFFAOYSA-N 467.344 6.659 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Oc3cccc(Cl)c3C#N)cc2)N1 587694163 OLUDYSOXGKGJGM-LFPIHBKWSA-N 485.784 6.703 30 1 JKEF C=CCc1ccccc1OCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587802070 PKPFRMKCVIWCOP-CRYYWNKWSA-N 496.420 6.528 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C\c1ccccc1)C(=O)c1ccc(C(=O)O)cc12 587825979 JAAWMZBXQIZHIO-DIZIVREZSA-N 492.344 5.344 30 1 JKEF O=C(/C=C/c1ccccc1)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886450 QRAOUONBFMHJAL-XNTDXEJSSA-N 463.364 5.356 30 1 JKEF CCCCCCCCOc1cc2nc(/C=C/c3cccc4ccccc34)[nH]c2cc1Br 587967660 IEJFEFFFHNCBJW-FOCLMDBBSA-N 477.446 8.388 30 1 JKEF COCCOCC#Cc1ccc(OCc2cnc(S[C@H]3C=CCCC3)n2-c2cccnc2)cc1C 621478298 NDSVNLVBPCGZPW-MHZLTWQESA-N 489.641 5.370 30 1 JKEF COc1cc2c(cc1OC)[C@](C)(c1ccc(Oc3cccc(Cl)c3C#N)cc1)N(C)[C@@H](C)C2 962640149 YYJHZECBCGUBTN-SOKVYYICSA-N 462.977 6.161 30 1 JKEF Cc1cc([C@@]2(CC#N)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(C)n1Cc1ccccc1Cl 963021472 GFMHCOIEYHALBU-DCFHFQCYSA-N 458.993 5.017 30 1 JKEF CCOC(=O)CC[C@]1(c2ccc(Cl)cc2F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188869 BEGKRQYGTGPMBC-IXCJQBJRSA-N 476.979 6.189 30 1 JKEF N#CC[C@@]1(c2cc(F)c(F)cc2Cl)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189968 WFRQKOWRVDJUQS-KSSFIOAISA-N 465.205 5.047 30 1 JKEF Cc1ccc2oc(=O)cc([C@@H]3OC4=C(C(=O)CCC4)[C@H]3c3cc(=O)oc4ccc(C)cc34)c2c1 1857620811 LMYVGXUTGCDGOX-IAPPQJPRSA-N 454.478 5.378 30 1 JKEF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O 2356343737 TUZHANAISKEZFG-IOWSJCHKSA-N 460.658 8.129 30 1 JKEF CC(=CC(=O)[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C(C)(C)[C@]1(O)CC3)C(C)(C)O 2356348706 BUHGQCWMNSHDMH-FDYKKQRHSA-N 472.710 5.744 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H]1CC[C@@H]3[C@](C)(C[C@H](O)[C@@H]4C(C)(C)C(=O)CC[C@@]43C)[C@@]1(C)C[C@H]2O 2356390968 HBGPNLPABVUVKZ-MUMLTNNOSA-N 456.711 6.175 30 1 JKEF C=C(C)[C@]12CC[C@@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(C)CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45C)[C@H]13)C(=O)O2 2356467883 IBPHOZYTFQMNIJ-CFLCMDADSA-N 454.695 6.684 30 1 JKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CC[C@H](CCCO)C1 2356681480 WAWCDOCTICSGHO-HDHXAKMKSA-N 472.707 5.194 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OC[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@H](C)[C@@H]2C1 2356713769 RKZYIKOFJUIEIF-HFJLVGPHSA-N 494.801 7.975 30 1 JKEF O=C(OCc1ccccc1)/C(C(=O)c1ccccc1Br)=C1/C=CC(c2ccccc2)=CN1 199401491 YCPOMUDMUCCMPF-IZHYLOQSSA-N 486.365 5.830 30 3 JKEF Cc1c(CC/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c2ccccc2n1C 5615998 SLLUMHGCNASMKN-XTCLZLMSSA-N 457.490 5.752 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)nc1 13489580 ZCOVCZOOFBWXSI-VWLOTQADSA-N 489.457 5.430 30 1 JKEF C=CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 13583036 AACDNRIQRJRWIQ-BHQPJMTKSA-N 484.681 5.201 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O 28654667 SQDBINMAYPNYDY-VNWHDWRSSA-N 498.704 5.860 30 1 JKEF N#Cc1cccc(-c2ccc([C@H](CCC(=O)Nc3ccc(F)c(F)c3)C3CCNCC3)cc2)c1 38157881 GIUBHWVMASIGPO-VWLOTQADSA-N 459.540 6.006 30 1 JKEF CC(C)(C[C@@H](NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)NCC#N)c1ccccc1 82065461 HNCFJLHBVSJFER-XMMPIXPASA-N 459.977 5.113 30 1 JKEF CC#Cc1ccc(-c2ccc(C(=O)C3CCC(CNC(=N)NC4CCCCC4)CC3)s2)s1 85592353 XQFLPDYPJPJFOV-UHFFFAOYSA-N 467.704 6.284 30 1 JKEF biogenic,in-vitro N#Cc1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cn2)ccc1Oc1ccccc1-c1ccccc1 95583786 LYJOSCNWUYZSIO-UHFFFAOYSA-N 495.482 6.232 30 1 JKEF CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(CO)CC[C@]43C)[C@@]2(C)CC[C@H]1O 100256173 CWCIIDUCIPKOCX-VBUWXTSOSA-N 486.693 5.385 30 1 JKEF endogenous,in-man CCCCCCCCCCNc1c2ccccc2nc2cc(C(=O)N3CCN(C)CC3)ccc12 169331377 BQPOTQRHDIKISY-UHFFFAOYSA-N 460.666 6.328 30 1 JKEF COC(=O)c1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2n1 586979459 ZYFIRADWPUXJKB-UHFFFAOYSA-N 484.741 5.273 30 1 JKEF N#Cc1cc(Br)c2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2c1 587120266 VEJGCINRSAFUFG-UHFFFAOYSA-N 483.251 5.593 30 1 JKEF N#CC[C@@]1(c2ccc(N3CCCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342363 DOMGVIXZIAXOJE-IAPPQJPRSA-N 456.517 5.690 30 1 JKEF O=C(c1ccc(F)cc1)c1c(-c2ccc(F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626755 WYAGSTHPCMPUEB-UHFFFAOYSA-N 469.331 7.382 30 1 JKEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@@H](OC(=O)C(=C)[C@@H]3CC[C@H](C)[C@@H]4CC(=O)C(C)=C4C3)C[C@@](C)(O)[C@@H]2C1 653726214 YIJCHTPCILOMMJ-QKMGCVLESA-N 498.660 5.404 30 1 JKEF CC1(C)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H](O)O1 685935511 ZWXPNDUTGNVQEU-JACLYPDKSA-N 470.694 6.062 30 1 JKEF biogenic,in-vitro COc1cc2c(cc1OC)[C@@](CC#N)(c1ccccc1F)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679728 OEPSBSOOZXIULA-AREMUKBSSA-N 498.476 5.717 30 1 JKEF Cc1ccccc1[C@@]1(c2ccc(Cl)c(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963190398 NMKLLCGZFREWGG-IHLOFXLRSA-N 483.442 7.717 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CCC5)CC[C@@]43C)[C@@H]1CC=C2C(=O)Cn1ccnc1 1772582247 XQWMIZNYEXDLCT-IRGTZXILSA-N 462.634 5.663 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@@]2(C)CC[C@H]2C(C)(C)C(=O)C=C[C@@]12C)C(=O)O 2356348669 ANMSZKXWXLXXHA-VMRROCIXSA-N 450.663 7.304 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356413869 BITCYKVOTUANQG-QLDCQYHCSA-N 488.753 5.327 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@@]3(C=O)CC[C@@]12C 2356467754 CBPWOYOGFQWLKF-WCBNNQKMSA-N 466.662 6.080 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C[C@H](O)[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C)[C@H]1CC3=O)[C@@H](C)C(=O)OC 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c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C 2356746037 PPCBNQNNGKVDBA-TZYRBOAVSA-N 477.649 5.238 30 1 JKEF 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C=C1[C@H](O)C[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccc2c(OC)ccc(OC)c2c1 28869930 VMDWODNGHZJIOY-RCUSWNFXSA-N 466.618 5.712 30 1 JKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cccc(F)c1 28902895 ANBYXDYPKJILHK-UHFFFAOYSA-N 469.730 8.179 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 38910872 ASOUKQDZWGOCBR-ICSARBIRSA-N 470.694 7.494 30 1 JKEF endogenous,in-man CCCCO/C(O)=N/S(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1 40934308 MYHRFHSHVSCQGV-UHFFFAOYSA-N 488.650 5.454 30 1 JKEF CCCCCCCCCC(=O)N(CCN(C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1 43490771 ARVFKACRAZKMRL-XMMPIXPASA-N 490.692 5.978 30 1 JKEF CCCCCCCCCCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 43649779 XMGKJYJEIDRJBJ-UHFFFAOYSA-N 472.025 8.262 30 1 JKEF CCCCCCCC/C=C/CCCCCCCC1=NC[C@H](c2ccc(Cl)cc2)CC(=O)O1 44307709 YFYOGZXSWQNZTG-YHZGQTRVSA-N 460.102 8.807 30 1 JKEF COc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 64553060 WKCDUDKEIMRHDL-KGENOOAVSA-N 491.790 5.809 30 1 JKEF O=C1S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C(=O)N1CC(F)(CC(F)(F)F)CC(F)(F)F 84691040 LPDMRLXYDCHDNI-WCIBSUBMSA-N 499.326 6.060 30 1 JKEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(Br)cc3)c2O)O1 95592439 JTFQZUKYWJWQJL-ZQDAFOGCSA-N 453.376 6.962 30 1 JKEF Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OCCO)cc2)cs1 96176726 JRQJYDBCDFLDLL-SANMLTNESA-N 491.609 5.610 30 1 JKEF CCCCCCCc1ccc(/C=C/C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692437 PQVKOJQBNZNLAV-FOCLMDBBSA-N 457.534 5.138 30 1 JKEF C#CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 103199942 PCDJMHIWEYNCPO-LVNUYWAMSA-N 494.760 7.325 30 1 JKEF C#CCN1CCC2=C(C1)c1c(O)cc([C@@H](C)[C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 148776309 FURLNLYBYOXKSY-RTWAWAEBSA-N 461.621 6.557 30 1 JKEF CC(C)(O)C#Cc1c(C(C)(C)C)sc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223693736 VTZNTDCHRUPJLN-NRFANRHFSA-N 499.684 5.155 30 1 JKEF CC(=O)O[C@@]12C(=O)C(=O)C(=C(O)C1=O)C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C[C@@H]2C=C(C)C 238779932 BFLVHVWVDWTKSG-SVAHBAFASA-N 468.590 5.597 30 1 JKEF O=C1C[C@H](c2c(Cl)ccc(N3CCNCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl 473124171 NKWXHEPWPSDKOW-CYBMUJFWSA-N 483.848 6.065 30 1 JKEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587189252 AIOCGLZZQWBBBC-CQSZACIVSA-N 452.923 5.029 30 1 JKEF N#Cc1c(-c2cc3cc(Br)ccc3o2)[nH]c2c1c(Br)cc1n[nH]cc12 587620197 AMGIZWQDHPILGQ-UHFFFAOYSA-N 456.097 5.854 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2cccc(C(F)(F)F)c2)N1 587710717 HRDXZXHYQKNMBV-YPMLDQLKSA-N 498.236 5.906 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2cccc(C(F)(F)F)c2)N1 587712675 QGIXOFGJWMOZEP-YPMLDQLKSA-N 498.236 5.906 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(CC#N)ccc12 587731597 IPTFDKXISMUWCN-DLUDVSRJSA-N 461.334 5.025 30 1 JKEF CCCCCCCCC1(CCCCCCCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814958 XDGWFDBXHHVBPV-NRFANRHFSA-N 468.539 8.819 30 1 JKEF C[C@]1(c2ccc(OCC#N)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963029455 YWVAMTZUOAKZLF-CUBQBAPOSA-N 499.954 5.139 30 1 JKEF Cc1ccc(CC[C@]2(c3ccc(F)c(F)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963189068 LHXGJWKCGSVSPF-ACHIHNKUSA-N 478.586 7.273 30 1 JKEF CC1=C[C@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2cc(F)ccc2N1CC(=O)O 963198522 WCLQHSBOSFIDEX-IAPPQJPRSA-N 453.517 5.001 30 1 JKEF COc1ccccc1[C@]1(c2ccc(C)cc2C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199789 YXUWYEXKMVKMEA-BHYZAODMSA-N 458.605 6.727 30 1 JKEF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc(F)cc1)c1ccc([C@@H](C#N)c2ccccc2)cc1 963259959 VHNYEKVVLCJOGJ-FREGXXQWSA-N 482.986 6.581 30 1 JKEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2cc(Cl)cc(C#N)c2)[C@H]1c1cccs1 1857597642 PZQXKAPIAFJTHY-XZOQPEGZSA-N 463.990 5.849 30 1 JKEF CCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCC)o1 1857633598 UKBICPOTMGODLY-UHFFFAOYSA-N 488.885 12.547 30 1 JKEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c(N)c6c(nc45)CCCC6)CC3)c2c1 1857752693 UWEDVKZCUZONLF-UHFFFAOYSA-N 478.644 5.194 30 1 JKEF CCCCCCCCCC=CCCC=C[C@H](O)[C@H](CO)NC(=O)[C@@H](O)CCCCCCCCCC 2356305162 POOOTUBYIGVPQB-AWCRTANDSA-N 495.789 6.749 30 1 JKEF CCCCCCC=CCCCCCCCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C 2356307221 PLXUAGBSVXUXNL-UHFFFAOYSA-N 458.771 10.206 30 1 JKEF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@@]3(C)CC[C@]12C 2356558896 PFROKAUESVZIJA-JICAUGBMSA-N 454.695 6.693 30 1 JKEF CC[C@]12O[C@@H]([C@@H](C)[C@@H]3CC[C@H]4[C@H]5[C@H](CC[C@@]43C)[C@@]3(C)C=CC(=O)C=C3C[C@H]5O)C[C@@](C)(O1)C(C)(C)O2 2356562533 VHCYZWIHUJLEIL-AOLAZCBOSA-N 498.704 5.954 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@@H]([C@]4(C)CO4)C[C@H](O)[C@@]3(C)CC[C@@]21C 2356588542 YCUILYGCCUZGPR-CEAIGVNLSA-N 456.711 6.417 30 1 JKEF CCNC(=O)O/N=C1\CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C 5887389 PFRLVNVJKGKXOK-WCHIFWOSSA-N 458.643 5.963 30 1 JKEF O=C(O)CCC/C=C/C[C@H]1[C@H](/C=N/Oc2ccc(F)cc2)[C@@H]2C[C@@]1(c1cccc(F)c1)CO2 26007337 XWNSXAAQPAHJEF-CNLMAMJJSA-N 455.501 5.504 30 1 JKEF C=CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C(=C(c2ccccc2)c2ccccc2)SC1=S 28714331 AMOBFOCXJTWNPG-QHCPKHFHSA-N 485.630 5.647 30 1 JKEF C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@@H](C)C[C@H](C)CCCC(O)(CC)CC)C2(C)C)C[C@@H](O)C[C@@H]1O 29390563 PNRMJLPIGUFXAQ-NHOUAYTKSA-N 474.770 7.367 30 1 JKEF CCCCCCCCc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 38142604 WZLAUXKXTLNMDW-OFYULWLWSA-N 461.566 5.267 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2OC)N1 49762781 QJFNICWYCVOMSE-RPLLCQBOSA-N 462.744 6.996 30 1 JKEF C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O)[C@@]1(C)CCC(=O)OCC 71295468 ZLSDLEGKMGQSFU-BFIHGEENSA-N 498.748 8.304 30 1 JKEF in-vitro CCCCCCCCCCCCCC/C=C/CC(=O)O[C@@H]1C=C(CO)[C@@H](OC)[C@H](OC)C1 86008830 DGILNSNPSRIPRX-RJCQQDPFSA-N 452.676 6.288 30 1 JKEF Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)cs1 96176729 RWWDLNNSPDITDA-DEOSSOPVSA-N 497.563 6.840 30 1 JKEF CC[C@H](C)[C@@H](NC)/C(O)=N/[C@H]1/C(O)=N\[C@H](CC(C)C)/C(O)=N\C=C/c2ccc(cc2)O[C@H]1C(C)C 100772950 ARFZEJYVBXGWDN-UGHYKDEGSA-N 486.657 5.361 30 1 JKEF endogenous,in-man Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(Br)cc1 103175655 NTBMSXQTFPRVPA-HCGXMYGOSA-N 495.708 5.654 30 1 JKEF COc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)n2C)cc1 103295808 FKNMDJBEQBYQBP-RUZDIDTESA-N 495.970 5.337 30 1 JKEF COc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc(OC)c1OC 118930157 JIYRBFMCLQNJBF-XQRDKMKDSA-N 468.634 5.678 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2c(Cl)cccc2c2ccccc12 169339636 ONCXGBAIOKZNFV-SSEXGKCCSA-N 468.125 8.923 30 1 JKEF CCCCCCCCCCC[C@@H](CCOc1ccc(C(=O)O)cc1)SCc1ccccc1 169340408 ISKAGODWUAGLBP-MHZLTWQESA-N 456.692 8.377 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C=O)CC[C@]23C)C1(C)C 222192632 RVSZZPCRCJYAEU-CXLGLOBLSA-N 482.749 7.775 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2cccc(C#N)c2)(c2ccc(Cl)nc2)N1 587707683 WFFLCMQFHWLZTB-PSLXWICFSA-N 470.773 5.529 30 1 JKEF CCc1c(C#N)c(S)nc2c1[C@]1(CC(C)(C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587842476 FNOSYXGHSUCTJO-SFDCACGMSA-N 474.443 5.456 30 1 JKEF COc1ccc(CCC(=O)C2=C(O)C(CC=C(C)C)=C3OC(C)(C)C=C[C@@]3(CC=C(C)C)C2=O)cc1 653773185 IKSIWVINNUSXPI-HKBQPEDESA-N 490.640 6.910 30 1 JKEF O=C([C@H]1Cc2ccccc2[C@@](c2cc(F)ccc2Br)(C(F)(F)F)N1)C(F)(F)F 962732361 ZVZVOBDWTSKOPO-GDBMZVCRSA-N 470.182 5.040 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](Cc2cccc(C#N)c2)(c2ccccc2C(F)(F)F)N1 962953207 QHOIEEFMMSSHCR-NFQMXDRXSA-N 459.515 6.469 30 1 JKEF O=C(/C=C/c1ccc(Cl)cc1Cl)c1cccc(NC(=O)c2cc(-c3ccncc3)[nH]n2)c1 1772629479 SKMHXCIMGXHYNJ-FNORWQNLSA-N 463.324 5.927 30 1 JKEF CCCCCCCCCCCCCCCCCCO[C@@H](c1cccc2ccccc12)P(=O)(O)O 1857562172 IIAOXWLLPSQBBO-GDLZYMKVSA-N 490.665 9.294 30 1 JKEF C#CCOc1ccc(-c2cc(OC)c(-c3ccc(OCC#C)cc3)c(OCC#C)c2OC)cc1 1857638981 SHQVALZKDGRMSE-UHFFFAOYSA-N 452.506 5.074 30 1 JKEF 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7.018 30 1 JKEF C=C(C)[C@H](O)CC[C@H](CO)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356549916 LYTMBHFKJPPILC-JNXXLIIHSA-N 456.711 6.320 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](CCC(=O)C4(C)C)[C@@]3(CC)CC[C@@]12C 2356588741 FGNWCYYZFNFGTP-LITRUKLNSA-N 454.783 9.259 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@@]43C)[C@H]1CC[C@H]2O 2356733972 ILBQPUONEWYHNJ-PWHFEESISA-N 456.652 5.061 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C)C(C)C 2356791065 GJCOHAWJVGDSHL-WHDPURGCSA-N 456.711 7.098 30 1 JKEF C=CCCCCCCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21 2356843453 NLSRTQYTOQERRF-VPUSJEBWSA-N 461.739 5.099 30 1 JKEF O=C1C(=C(I)I)c2ccccc2-c2ccccc21 6019846 XROGIZCTZXHJRQ-UHFFFAOYSA-N 458.036 5.089 30 3 JKEF C=C[C@](C)(CC/C=C(\C)CCC[C@@H](C)C(=O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 14612078 KXTOXZSIGCDGHF-QURKUVPESA-N 486.649 5.860 30 1 JKEF CCCCCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccc(-c3ccccc3)cc2)OC1=O 34800453 VCRMOJKRLFDSOZ-ZKEKZPBLSA-N 464.602 6.256 30 1 JKEF CCCCCCCCCCCCc1n[nH]c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 36349968 ORQSBLPWXQKLNL-UHFFFAOYSA-N 455.691 8.159 30 1 JKEF CCCCCCCCCCCCCCCCOC[C@H]1OC[C@@H](COCCCC[n+]2ccsc2)O1 38157421 DIMHYAQLAIEZKY-IZLXSDGUSA-N 498.794 7.072 30 1 JKEF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccc(C(F)(F)F)cc2[nH]1)C(F)(F)F 38390415 NIJXJFCGNYEYSG-NRFANRHFSA-N 477.420 6.538 30 1 JKEF C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)[C@@H](O)[C@@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 40431086 OXEKXGDCBFXSKR-WNNSNIJPSA-N 486.649 5.572 30 1 JKEF CCCCCCCC[C@@H](O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1 43422777 IMCVGCCUADWDOL-UITIFXSVSA-N 462.590 7.083 30 1 JKEF CCN1CCN(Cc2ccc3oc(-c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)cc3c2)CC1 45259249 GXRHJQDLOAPBIK-UHFFFAOYSA-N 490.611 6.037 30 1 JKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)NC(C)C)C[C@H]4[C@]3(C)CC[C@@]21C 59051299 JKZDPNSGTLVKFS-JSJVQHDDSA-N 491.716 7.138 30 1 JKEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2ccc(C#N)cc2)C1 82159480 OXUKQKXDWHMZAZ-UXHICEINSA-N 499.615 5.295 30 1 JKEF CCCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1cc(CNCC)c(O)c(OC)c1 85597112 CGFABFMSKMSXOE-QYFOZDBKSA-N 483.649 5.722 30 1 JKEF biogenic,in-vitro C=C1CC[C@]2(C(=O)OC)C[C@@H]3C[C@@]34C3=CC=C5C(C)=C(O)C(=O)C(C)=C5[C@]35C[C@@H]5C[C@@]43C[C@@]23C1 95485907 NPMIZMPSLFBYRK-RELRRTBHSA-N 456.582 5.680 30 1 JKEF biogenic,in-vitro O=C1C(O)=C([C@H](Sc2ccc3ccccc3c2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 95594295 OSULXWDGXPZFDD-HHHXNRCGSA-N 467.502 6.473 30 1 JKEF CC1(C)CC[C@](C)(/C=C/CN2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)N1[O] 101902724 KPMCRBJNMRQVJX-YCMKFJKLSA-N 477.575 5.851 30 1 JKEF C=C1CC[C@@H](OC/C2=C\C(=O)C[C@H](C)[C@H]3CC(C)(C)[C@@H]3CC2)C(=C)C(=O)C[C@@H]2[C@@H]1CC2(C)C 238782367 AYCJEMOLMCVZBY-NYTAWIJKSA-N 452.679 6.877 30 1 JKEF C[C@H](C/C=C\C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 255205750 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451.288 7.120 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)nc2-c2ccc(F)cc2)N1 587737003 VIHZWDJUKGJZSG-MCMMXHMISA-N 457.322 5.128 30 1 JKEF CCCCCCCCCCCCCCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821925 YTUMFTXHMTYJBM-ZJSXRUAMSA-N 468.539 9.035 30 1 JKEF CC(C)(C)OC(=O)n1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cn1 587883455 LRJBKJZIZNBLQD-UHFFFAOYSA-N 484.383 5.351 30 1 JKEF COc1ccc([C@]2(CC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1OC 961744915 BBOIEAVHBKVSJE-HHHXNRCGSA-N 463.578 5.012 30 1 JKEF CCOC(=O)C1CCN(c2ccc([C@H]3NCCc4cc(-c5ccccc5)ccc43)cc2C#N)CC1 962670372 RLVILUHEKHLQPH-GDLZYMKVSA-N 465.597 5.240 30 1 JKEF CC(C)C[C@@]1(c2cccc(Br)c2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199368 YGFWYBYOFICVJY-RRPNLBNLSA-N 459.431 6.862 30 1 JKEF CCOc1cc(=O)n(C)cc1-c1cc(NCc2ccccc2C#N)ccc1Oc1ccc(F)cc1F 1772580854 MWDGFENIMRIKAI-UHFFFAOYSA-N 487.506 6.005 30 1 JKEF O=C1/C(=C/c2ccccc2)CCC[C@]12[C@@H](c1ccccc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 1772646983 NBQPYIDMCJDCJJ-CMURDZIGSA-N 492.644 5.829 30 1 JKEF CCCC#Cc1ccc(Nc2nc3nonc3nc2Nc2ccc(C#CCCC)cc2F)c(F)c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c1nc(OC)c(OC)c(O)c1C 2356487769 LRGJSNFJKBTWRV-RSGKYCQNSA-N 471.638 5.615 30 1 JKEF C=C(C)[C@H](CO)CC[C@H](C)[C@@H]1CC[C@@]2(C(=O)O)[C@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@]45C[C@]35CC[C@H]12 2356765409 PPANFBGFDLUGQJ-AQBFIVPQSA-N 470.694 6.270 30 1 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCCCC2)C[C@@]2(C(=O)OC)CC(C)(C)CC=C12 95569982 BCWOSKTYVKJHCG-SKCUWOTOSA-N 474.686 5.461 30 3 JKEF CC(C)N(CCOc1ccc(N/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc2)cc1)C(C)C 1853232 YCHDAUGVHFGKKT-UHFFFAOYSA-N 484.471 7.681 30 1 JKEF COc1ccc(C#CCSc2nc([C@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1 28862998 KMSAOMOWMZRZQY-CQSZACIVSA-N 459.398 5.689 30 1 JKEF Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(C#N)c2)nc1 29055929 VAJRTZXSPHHGQS-YADARESESA-N 461.993 5.604 30 1 JKEF Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccc3ccccc3c2)[C@H](c2ccccc2)C1 29129108 RPWQHZJXBNJQBH-LJAQVGFWSA-N 487.607 5.525 30 1 JKEF C=CCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@@H](C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 31829703 QHRJGWIPFKIWOB-PFBPYPRUSA-N 496.776 8.300 30 1 JKEF CCCCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccc(-c3ccccc3)cc2)OC1=O 34800455 QTSXBXHUMJOMMU-SXYIDQFDSA-N 450.575 5.865 30 1 JKEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)cc1 49068680 MGTZHHAQQPFTTJ-PWHKKFIBSA-N 461.153 5.592 30 1 JKEF O=C(ON(C(=O)c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1)c1ccc(Cl)cc1 58468759 HGNNCZCXODPBKJ-UHFFFAOYSA-N 455.897 5.990 30 1 JKEF O=C(/C(=C\c1ccc(Br)cc1)SCc1ccc(F)cc1)c1ccc(Cl)cc1 64516294 SPBZUQIENWXGGA-FYJGNVAPSA-N 461.783 7.399 30 1 JKEF C=CCO[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4[C@@H](C)[C@@H](C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 96909289 QHRJGWIPFKIWOB-RTDYDNDWSA-N 496.776 8.300 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCc5ccccc5)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 96928437 DZGDNFQIBANUCE-QSQSUAOFSA-N 491.679 8.023 30 1 JKEF O=C1CCCC2=C1[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3c1ccc1ccccc31)O2 102804285 UIFUQHDMNXEWTJ-GRKNLSHJSA-N 493.559 5.654 30 1 JKEF CC1(C)[C@H](/C=C/Br)[C@H]1CC(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c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c1cc2nc(-c3cccc(-c4csc(N)n4)c3)[nH]c2cc1Br 587022093 UJOKOXBGVVZDDT-UHFFFAOYSA-N 499.478 7.437 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1Br 587202082 BRSLKXRTXRVDFO-LJQANCHMSA-N 495.462 5.144 30 1 JKEF CCc1c(C#N)c(S)nc2c1[C@]1(CC(C)(C)C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587377568 SBWLOFDXUQRORZ-NEKDWFFYSA-N 488.584 5.876 30 1 JKEF CCCCCCCCCCCCC[C@H]1C(=O)C(=O)C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587447018 JYPUGRBFMSMPHM-KERYWQKISA-N 482.617 5.610 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1OC[C@H]1CCCCO1 587878387 APWIBDYYVHHJCA-HXUWFJFHSA-N 466.792 5.305 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn2cc(-c3ccc(F)cc3)nc2c1 587896355 RBLRGXXKKKBZJT-UHFFFAOYSA-N 452.316 5.158 30 1 JKEF COc1ccc(Cl)cc1C#CCc1cccc(I)c1Br 587917749 PYEWVZHPOOGYQA-UHFFFAOYSA-N 461.524 5.310 30 1 JKEF N#Cc1ccc(-c2csc(-c3cccc(S(=O)(=O)NC4CCCCCCC4)c3)n2)cc1 587921608 KGNNYKGLODLYML-UHFFFAOYSA-N 451.617 5.740 30 1 JKEF CC1=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)Cc2ccc(C)cc2C)C(=O)c2ccccc2C1=O 1772588927 QCMVTGUFBFMTRT-VIUSCFKWSA-N 480.692 9.031 30 1 JKEF C=C1CC[C@H]2[C@@H](CC(C)C)C3=C(O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C)C(C)(C)C(=O)C(C)(C)C3=O 1772615454 CUSDTBOAPLTSNT-PYVIGQEVSA-N 454.695 7.305 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1-c1cncs1 1772618208 OTKVEFOMJKPZRM-HSZRJFAPSA-N 494.498 5.931 30 1 JKEF Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)ccc21 1857599324 ZPNWAFQXUMHUES-DHRITJCHSA-N 461.388 6.664 30 1 JKEF CCCCCCC[C@H](CC=CCCC(=O)N(C)CC(=CCl)CC(=O)CC(=O)OC)OC 2356455557 YLHIQMKJWXSOGP-JOCHJYFZSA-N 458.039 5.192 30 1 JKEF C[C@@H]1CC[C@]2(C(=O)O)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O 2356673960 WSSUUFWHIHLJEL-LQWXIHOUSA-N 484.677 5.159 30 1 JKEF C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OC(=O)c2ccccc2)c2ccc3c(c2)OCO3)c(OC)c1 13311384 RJWAIUBGAOQMRT-HFJWLAOPSA-N 476.525 5.527 30 1 JKEF endogenous,in-man CCN(CC)c1nc(-c2ccccc2O)cc(-c2cccc(NC(=O)CCN3CCCCC3)c2)c1C#N 13488197 HWZKQBMQYVBOQB-UHFFFAOYSA-N 497.643 5.654 30 1 JKEF O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O 13761579 RLCNRWRACMSPHG-KPKJPENVSA-N 459.885 5.767 30 1 JKEF Cc1cc(SC2=C(O)O[C@](CCc3cnc[nH]3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 26398783 FSUKZRKFYMKCBB-VWLOTQADSA-N 458.624 5.344 30 1 JKEF CC1=C2NC[C@H]3[C@@H]4CC[C@H](C(=O)NC(c5ccccc5)c5ccccc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 26399540 IAOYQLOKTBWIQA-HHUWYRNWSA-N 496.695 6.197 30 1 JKEF C=C1CC[C@@H]2[C@@](C)(COC(=O)/C=C/c3ccc(O)cc3)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CC(=O)O 35802036 YCHBREPSJXLSOJ-HAFCEMPDSA-N 468.634 6.619 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCn1nnnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1 36331269 MOINZZQENNMLQE-VWLOTQADSA-N 492.624 6.022 30 1 JKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](CCCC)CCC(C)(C)O)C[C@H]1O 58541548 RSXHMKSDJHHTDU-VWOHJUMJSA-N 472.754 7.121 30 1 JKEF in-vitro Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)F)cc2)on1 96176693 OAOKQDZIKKVOKF-QHCPKHFHSA-N 482.483 5.767 30 1 JKEF COCc1ccccc1[C@@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176708 RDWDWMRSQUCPEZ-RUZDIDTESA-N 461.583 6.077 30 1 JKEF CCCCCCCCCCCCCCCCOCCO[P@@](=O)(O)OCC[N+](C)(C)C 100035302 JEDOWFKCTFSDKX-UHFFFAOYSA-O 452.637 6.324 30 1 JKEF CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)COC(C)=O)C1=O 100971103 QUAPHAVXAJISTR-LADGPHEKSA-N 470.647 5.884 30 1 JKEF CCCCCCCCCCCCC/C=C1/CCC[C@H](OCc2ccccc2)[C@H]1N(CC)CC 101445305 RZBAREQYQIAWKV-KVHNBRJZSA-N 455.771 9.094 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1 101934428 NWYIKVSYUAKAOU-OULYICIYSA-N 481.976 6.209 30 1 JKEF CC(C)[C@@]12C=C[C@](C)(CC1)[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)[C@@H]12 102901655 UQBIIFRBSKXGKM-CFTCSGDASA-N 472.054 5.685 30 1 JKEF O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2N1Cc1ccc(Cl)cc1 103216575 OJTQMEQVFCOTPM-OOAXWGSJSA-N 489.815 5.884 30 1 JKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 104072801 FGXVZMVSBVLKHE-OMSIWZRRSA-N 458.511 5.154 30 1 JKEF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc(C#N)cc2)C1 105184930 JBYLTYGTBSEWJO-ZMWRIRMISA-N 471.649 5.616 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cccc2cc3cccc(Cl)c3cc12 169336974 LNLVXVVWQFPGCJ-PMERELPUSA-N 468.125 8.923 30 1 JKEF CCOC(=O)[C@@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCC[Si](C)(C)C)[C@@H]1C#Cc1ccccc1 169992441 JBTMXEDVAOACMK-JWQCQUIFSA-N 487.672 5.601 30 1 JKEF Clc1ccc(-c2nn3c(/C=N/C4CCCCC4)c(-c4ccc(Br)cc4)nc3s2)cc1 299861621 LRWPKNOHVFISJU-VULFUBBASA-N 499.865 7.292 30 1 JKEF CC(C)Oc1ccc(Cl)c([C@H]2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl 473121176 GAYOEAJVMXXBEM-CYBMUJFWSA-N 464.370 6.366 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2cc1Br 586927844 WVQPUJMDFBQQCE-UHFFFAOYSA-N 479.440 6.135 30 1 JKEF C=CCc1cccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc12 586947979 ASAXZYJBMAWQDH-UHFFFAOYSA-N 481.577 6.552 30 1 JKEF CCOC(=O)c1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c1 586977119 UYCQRVBJXVLHNI-UHFFFAOYSA-N 497.780 6.269 30 1 JKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12 587090383 POVLWYOJUMSWLM-HNNXBMFYSA-N 457.708 5.897 30 1 JKEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc12 587109865 OQFNWYVUMOCHOU-UHFFFAOYSA-N 482.771 6.980 30 1 JKEF O=C(O)c1ccc(-c2cc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)ccc2F)cc1F 587138959 XUISGJHXOGAEEC-UHFFFAOYSA-N 469.316 5.922 30 1 JKEF CCCCCCCCCCCCCCCC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587402931 JANCKTBUDIHACJ-JGCGQSQUSA-N 477.733 9.309 30 1 JKEF Cc1ccc(-n2c(C)cc([C@]3(CC#N)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1C 587580744 ZHOSLUPHOMTGPT-FIBWVYCGSA-N 478.548 6.187 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)N1 587710376 RYCSPTAHENGRRQ-WPPNPWJKSA-N 468.182 5.130 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(Br)nc2[nH]1 587957711 QTERAFWTIJFILD-KTKRTIGZSA-N 490.574 9.471 30 1 JKEF N#CCc1ccc([C@@]2(C(Cl)(Cl)Cl)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)[nH]1 962949172 BRIXOXJFDCOCCU-LJQANCHMSA-N 492.756 5.365 30 1 JKEF Cc1ccc(S(=O)(=O)N/N=C2/C[C@]34CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(=O)O)[C@@H]3CC[C@@]2(C)C4)cc1 1857616926 NLGKWLARXRKYNL-AHGYUKOXSA-N 486.678 5.517 30 1 JKEF C[C@H]1CCC=C2C(=O)C3=C(C[C@@]21C)[C@@H](CO)CC[C@@]3(CO)C1=CC(=O)C2=CCC[C@@H](C)[C@@]2(C)C1 2356339476 NEXXXJDVSHXFRB-OSQKXXSTSA-N 464.646 5.261 30 1 JKEF CNC[C@@H](CCCCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1)CCc1ccccc1 2356369339 QXHXYARGSKAOFK-DEOSSOPVSA-N 451.607 5.361 30 1 JKEF CCCCCCC=CCCCCCCCC(=O)OCc1ccc2c(c1)C=CC(=CCl)CO2 2356441050 CNHXBDOGHGXADW-UHFFFAOYSA-N 459.070 8.515 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1C(=O)C[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@@H]4[C@H](C[C@@]3(C)CC[C@@]21C)OC(=O)[C@@]41CO1 2356475580 IUHZXPYTKHFUND-QGFQLDOVSA-N 482.661 5.140 30 1 JKEF C#CCN1C[C@@H](COCCCC)Oc2cccc(Oc3ccc(C(C)(C)C)c(C)c3)c2S1(=O)=O 96021354 BGOIZRFAPVLLNA-QFIPXVFZSA-N 485.646 5.286 30 3 JKEF C[C@@H](COc1ccc(C#N)cc1F)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198905628 JIVMOZUASGQCNP-JOCHJYFZSA-N 458.577 5.360 30 3 JKEF CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1 255274805 WBMXMSJTGDKFQT-XSFUKJNMSA-N 470.694 5.896 30 3 JKEF Cc1ccc(/N=N/C(=N\c2ccc(Cl)cc2)c2ccc(N(CCC#N)CCC#N)cc2)cc1 5582784 QRCZJAIWEUGRLQ-FFMKPSFFSA-N 454.965 7.144 30 1 JKEF C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)C1CCCCC1)C(=O)O 13557891 LIOCFGXOSSASLZ-BUSZIJHZSA-N 466.965 6.566 30 1 JKEF C[C@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(C#N)cn21 13584240 VULGNLPSROSBRU-FQEVSTJZSA-N 476.161 5.460 30 1 JKEF CCCCCCCCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC 14087792 SNRXHHCLJULQQR-UHFFFAOYSA-N 477.730 8.549 30 1 JKEF CCSC1=N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H](c2ccccc2Cl)[C@@H]1C#N 17531822 FKSWTJGLQSNEBW-BMYCAMMWSA-N 472.941 5.540 30 1 JKEF CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCCCCN=[N+]=[N-])C/C(=C\CCCC(=O)O)C[C@H]12 27440605 LRDLKHAWUIAIGA-VQMKEPILSA-N 471.642 5.782 30 1 JKEF COc1ccc(C2CC(=O)C(=C/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)C(=O)C2)cc1 27893612 KSHAYCLRFWTRIQ-OLCJBECYSA-N 484.680 8.169 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@@H](C)C(=O)O)c2C#N)cc1 28897553 SXFYSRMCZRZBKE-INIZCTEOSA-N 455.489 5.863 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 31158638 JWDDEDFQFOCWRN-UWAMLAIMSA-N 486.693 6.154 30 1 JKEF CCCCCCCCCCCCOc1ccc(COc2cccc(C(=O)O)c2)[n+]([O-])c1/C=C/C(=O)O 36189794 ZLVDURDHWOKTFC-FBMGVBCBSA-N 499.604 5.995 30 1 JKEF CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1Cc1nnn[nH]1 43300506 PPVOALNXNXEAIV-UHFFFAOYSA-N 464.566 5.239 30 1 JKEF CCCCCCCCCCCCCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 43463055 JNVCDXRAXIWGCC-FQLXRVMXSA-N 486.649 7.272 30 1 JKEF Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCOCC4)ccc3o2)ccc2[nH]ccc12 45300039 GTWLYEVXNCSGBU-UHFFFAOYSA-N 463.541 5.732 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cccc(NC(C)=O)c2)N1 49762249 IPTVEAJTCPWQKV-XCZPVHLTSA-N 489.770 6.946 30 1 JKEF CCCCCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1 53312432 SHOPVBFKACGBAB-UHFFFAOYSA-N 464.635 6.462 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(SC)cc1 82230793 RKDBHVNFKPFWFE-ZRAIQLBTSA-N 489.659 5.158 30 1 JKEF Cc1ccc(-n2nnc(C3=NN(C(=S)Nc4ccccc4)[C@H](c4ccc(C#N)cc4)C3)c2C)cc1 84602950 GFEJIMSXSGDXMD-VWLOTQADSA-N 477.597 5.304 30 1 JKEF C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 85934064 SFOQBXHAGFVBPZ-ISSSRCBTSA-N 472.710 5.603 30 1 JKEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc(C#N)cc2)C1 105184849 AICAHWPQJFZLAB-KITBLNJESA-N 485.676 6.149 30 1 JKEF CCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCC 111345455 MKCKYDLYUUOTRB-UHFFFAOYSA-N 478.934 13.365 30 1 JKEF CC1=C[C@H]2[C@@H](C(C)C)C[C@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc3)C(=O)[C@@H]12 169306396 UMGKGJUPDLPFRP-YHOMIYOTSA-N 455.599 5.027 30 1 JKEF CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC 169622289 UGJKJICALNOSHX-UHFFFAOYSA-N 466.835 11.102 30 1 JKEF C=C1CC[C@]2(C)C(=C[C@@H](O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]1[C@@H](C)[C@H](C)CC(=O)O 238784802 FMGSEVAYFBXTAT-HIJBBBDESA-N 472.710 6.226 30 1 JKEF Clc1ccccc1-c1nn2c(/C=N/C3CCCCC3)c(-c3ccc(Br)cc3)nc2s1 299855575 BLVRJGWSYMPVMH-VULFUBBASA-N 499.865 7.292 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc(Br)cnc3F)[nH]c2cc1Br 587178219 VSRCHXYBNSCDOO-UHFFFAOYSA-N 499.222 7.028 30 1 JKEF CCCCCCCCCCCc1nc2nc(O)nc(O)c2cc1CCCCCCCCCC 587560461 BXKKOTGIZWHTPX-UHFFFAOYSA-N 457.703 8.193 30 1 JKEF 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COc1ccc(/C=N/Nc2nnc3c(n2)c2ccccc2c2nn(-c4ccccc4Cl)nc23)cc1 5843738 PNOBACWLVQSCAR-MZJWZYIUSA-N 480.919 5.020 30 1 JKEF C#C[C@@H](O)/C=C/CCCCCCCC#C/C=C/CCCCCCCCCCC[C@H](O)C#CC#CCO 14823856 LNKXNLNNKBMGQR-VWQOJGNASA-N 492.744 6.478 30 1 JKEF C/C(=N\OCC(C)C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3 29041289 WBNNWMOEDXYOBE-VTNSRFBWSA-N 483.616 5.515 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccccc2)N1 38153060 HUVABQXVXBSPIS-IAPPQJPRSA-N 460.772 7.768 30 1 JKEF O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(O)cc4)cc3)C2=O)cc1 72177705 WOMZSCCOXIGCLY-DTAINRSBSA-N 485.517 5.223 30 1 JKEF O/C(=N\c1ccc2nc(-c3ccc(F)c(Cl)c3)nn2c1)Nc1ccc(OC(F)(F)F)cc1 74791717 JTPCGLNMYYXZKH-UHFFFAOYSA-N 465.794 5.745 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ncn2)ccc1Oc1ccccc1-c1ccccc1 95580870 QKZQBUSQYUNZBI-UHFFFAOYSA-N 496.470 5.627 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ccccc2c2cc(Cl)ccc12 100691393 RXXZSJFQHUGLPR-SSEXGKCCSA-N 468.125 8.923 30 1 JKEF C=C1CC[C@@H]2[C@@H]([C@H]3[C@H]1CC[C@@]3(C)[C@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 100782637 IEWHEHWXBLPFER-RYLUJIKSSA-N 454.607 6.213 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1OC(=O)C[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]56CC[C@@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12 102779017 XVOHBMBYVJHVEX-PVXVMCPWSA-N 470.694 6.268 30 1 JKEF CCNC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C 206928754 ATLXYJKTXBKHNW-UHFFFAOYSA-N 453.546 5.499 30 1 JKEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCC 219967244 UHXNGRCUFWVQPN-QFWQFVLDSA-N 477.623 5.779 30 1 JKEF in-vitro CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(CO)CC[C@]21C 257400743 CWCIIDUCIPKOCX-KRNSTSMESA-N 486.693 5.385 30 1 JKEF endogenous,in-man Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626354 SXFSLRRAYHCIGJ-UHFFFAOYSA-N 479.264 8.219 30 1 JKEF C=CCOc1c(Br)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587675983 DLMDRSBLQQASQE-NSPYISDASA-N 485.191 5.548 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2C#N)(c2cccnc2Cl)N1 587708060 XPWCKUXIYHFGSX-WHEQGISXSA-N 456.746 5.334 30 1 JKEF COc1ccc(C=Nc2ccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)cc1 587743160 WAEXUAGKVHFSPO-IVCQMTBJSA-N 467.382 6.145 30 1 JKEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2 587883112 WRUUSCNFIZRFOB-UHFFFAOYSA-N 482.451 6.180 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C/c2nc(Cl)c3c4c(sc3n2)CCCC4)cc1 587920783 MRDQLPKCWFAYPE-RVDMUPIBSA-N 491.443 7.456 30 1 JKEF N#C[C@H](C[C@@]1(c2ccccc2)NCCc2cccc(-c3ccccc3)c21)c1ccc(Cl)cc1Cl 962666453 JSRTZLOPWVYWOS-JHOBJCJYSA-N 483.442 7.747 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccc(Br)cc5)C(=O)CC[C@@]43C)[C@H]1CCC2=O 1857579907 LZHSPKQFFYKJOH-MWZJSTOFSA-N 473.476 6.970 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)OC 2356383378 KREJDSDDOCJSGN-UNAVVKNLSA-N 484.677 5.456 30 1 JKEF C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@H]([C@H](CCC(=C)C(C)(C)O)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O 2356393340 HHZQHKPGFJOQSU-SLBOPISPSA-N 498.704 6.941 30 1 JKEF COc1c(C)cc(O)cc1C=C[C@@](C)(O)CC(=O)C=C(C)CCC[C@H](C)C(=O)C=CC(C)(C)O 2356438571 KQMOBTZIZPBRGT-WTYVLRPYSA-N 472.622 5.082 30 1 JKEF CCCCCCCC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@@]21C 2356493365 QOSWRJIBJZXASV-GAMQFTFKSA-N 496.698 9.180 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCCCC#CCCCCCCCCCCC[C@@H](O)C#CC#COC 2356618263 KVCCHAWNHTWQNF-CZNDPXEESA-N 494.760 7.314 30 1 JKEF C[C@@]12C#CCCC(=O)O[C@H](C1)[C@H]1[C@@](C)(C3CCCC3)CCC[C@@]1(C)[C@]2(O)CCC1=CC(=O)OC1 2356743374 XXIZQAYNYPSFNL-QVHXYIOSSA-N 468.634 5.103 30 1 JKEF C=C(C(=O)O)[C@H](C)C(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356784623 PJQQTIRKSWDDGV-VKHUADEISA-N 482.705 7.177 30 1 JKEF CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C(=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356848020 PBTCJZMDQIVMQF-PIYHYUTMSA-N 452.679 7.045 30 1 JKEF O=C1C([C@@H]2C[C@@H](c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)N=N2)=C(O)c2ccccc21 2356869463 XMHBTDQFTYLBER-RBDMOPTHSA-N 465.336 6.914 30 1 JKEF CCN(CC)[C@H](C)/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC 13492817 OYSSIBSGJAMGFJ-OJXHRBAXSA-N 495.986 5.876 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1 13742118 STPPVJHFCUPUSB-DGFSMTLRSA-N 495.107 6.141 30 1 JKEF CCCCCCCC[C@H]1O[C@H]1C/C=C\CCCCCC/C(O)=N/S(=O)(=O)c1ccccc1 43379706 IGRWBUVRXMDHEG-UBHUKUGHSA-N 463.684 7.137 30 1 JKEF CON=C1C2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)C1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 64539379 VZXQRXSVPARIHR-IKTFRGFKSA-N 473.620 6.393 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 95619963 ASOUKQDZWGOCBR-CEBJDGPFSA-N 470.694 7.494 30 1 JKEF endogenous,in-man CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCCCC2)nc1 96907045 IPZWUMLWJIRUON-UHFFFAOYSA-N 488.560 5.368 30 1 JKEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2cc(OC)cc(OC)c12 103163584 NUWAHHVDPYPXQB-JMIUGGIZSA-N 478.328 5.201 30 1 JKEF N#Cc1ccc(OCCCN2CCC([C@](O)(c3cc(F)cc(F)c3)C3CCCC3)CC2)cc1 103256772 OAOHJPWUVQFOCX-MHZLTWQESA-N 454.561 5.395 30 1 JKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 103867505 PPERPQQEZMYVED-MBMAMWCOSA-N 450.966 5.781 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCC 136835978 ISXRUIISEAMULE-SAIUNTKASA-N 464.907 12.831 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCC[C@H](C)CCCCCCCC 136839273 BTOHWFWHWJJMDX-VSJLXWSYSA-N 492.961 13.611 30 1 JKEF CC1(C)O[C@@H]1CC[C@@]1(C)C=C(/C=C/C=C/C2=C[C@](C)(CC[C@H]3OC3(C)C)[C@H](O)CC2)CC[C@H]1O 146551398 FJTVRYAPINZQRK-OQFVMTPMSA-N 470.694 6.189 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)cc2ccccc12 169336143 PLWGUICZYBMARX-YTTGMZPUSA-N 494.163 9.436 30 1 JKEF C=C(C)[C@H](O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@@]35C=C[C@]12C 255225649 LDMHHPKOFIOVAV-UMMBGTLMSA-N 466.662 5.965 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCOCCCO[P@](=O)(O)OC[C@H](N)C(=O)O 473135414 IBQCLMOWIXCFEY-AXKWSIDASA-N 493.622 5.976 30 1 JKEF CCCCCCCC/C=C/CCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12 587273001 GMGOSSGQUYCXED-MDZDMXLPSA-N 492.498 8.303 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CO)([C@@H]1CC[C@H]3[C@]1(C)CC[C@H]1[C@@]4(C)CCC(=O)C=C4CC[C@]31C)O2 587405994 ZUBXDLLSOSSSSC-ZMPIPVDUSA-N 491.672 5.812 30 1 JKEF C[C@@]1(c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576067 FJJJKZURXRVQIW-IRPSRAIASA-N 476.488 5.393 30 1 JKEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)C(F)(F)F)c2c1 587642480 SIRYSWKPSKUVCA-ZETCQYMHSA-N 487.284 7.351 30 1 JKEF Nc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1Br 587877000 RPWQMRYVFFCJKY-UHFFFAOYSA-N 481.004 5.355 30 1 JKEF Cc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn(C(=O)OC(C)(C)C)c12 587888720 RNQFHRHRBGRRNA-UHFFFAOYSA-N 471.384 5.750 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1 587904871 AVBSBMJTUZOLRO-UHFFFAOYSA-N 455.982 5.774 30 1 JKEF COC(=O)c1cc(-c2ccc(C)c(C)c2)n(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)c1C 587906778 SEQFVABZIVBRGP-UHFFFAOYSA-N 483.995 6.918 30 1 JKEF [N-]=[N+]=Nc1ccc(NCCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)cc1 618009471 UAONHVBFDUOJOC-UHFFFAOYSA-N 451.578 6.447 30 1 JKEF N#CC[C@]1(c2c([N+](=O)[O-])cccc2C(F)(F)F)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645818 YMBSRDQFKYOWIA-HFZDXXHNSA-N 492.501 5.518 30 1 JKEF C[C@@]1(c2c(F)ccc(C(F)(F)F)c2O)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180499 NGEQPHIFLFZMBC-CXAGYDPISA-N 471.756 5.085 30 1 JKEF CCCCCCCCNCc1ccc(CNC(=O)c2csc3ncnc(OCCC)c23)cc1 1857558442 CKFUOJIZJDNAHA-UHFFFAOYSA-N 468.667 5.860 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1 1857758227 OLTOKYDMDAPWFC-VWLOTQADSA-N 453.538 5.046 30 1 JKEF CN(CCC#N)c1nc(N(C)[C@H]2CCN(Cc3ccccc3)C2)nc2cc(C(C)(C)C)sc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c1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28705037 PWCAJPNVNBVVHR-BXKMTCNYSA-N 473.425 5.699 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(OC)cc(OC)cc1OC 36349653 SJDJMPKIFRWPOS-UHFFFAOYSA-N 478.718 8.095 30 1 JKEF CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21 40974760 NVSKXWGRIBCWNF-UHFFFAOYSA-N 453.477 5.446 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCO)[C@H](C(C)(C)CO)CC[C@]43C)[C@@H]12 45497316 YMRPJDUMGIOKQI-DRUCTHHFSA-N 460.743 6.217 30 1 JKEF COc1cc(C(=O)O/N=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc(OC)c1OC 58608814 TWVRHDDCKMXBLY-SZXQPVLSSA-N 486.307 5.173 30 1 JKEF C[C@H](Oc1cccc(Cl)c1)C(=O)O/N=C1\CCCCCCCCCCC(=O)OCCC1 59051879 VOPFBSKNHWWWHL-BRNPLAQSSA-N 451.991 6.245 30 1 JKEF N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3c(F)cccc3C(F)(F)F)CC2)cc1 72185476 JPKBCGJMAIIKTJ-XMMPIXPASA-N 482.481 5.095 30 1 JKEF COC(=O)[C@]1(C)CC[C@@]2(C)CC[C@@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]34C)[C@@H]2C1 82077873 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5.968 30 1 JKEF in-man C=C(CO)[C@@H](O)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@]35CC[C@]12C 118937270 FAQBQOGZHZJYRV-LJGDHKMJSA-N 458.727 6.112 30 1 JKEF endogenous,in-man CC1=C[C@@H]2/C=C\C[C@H](C)/C=C(/C)CC/C=C\C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 169290380 PAFRQNXHHHYHMF-NWJCVCPXSA-N 482.668 6.471 30 1 JKEF C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 238736157 MDQJVSLVPQYJLP-HCTNRDKISA-N 470.694 6.269 30 1 JKEF C=C(C(=O)OC1=C(C)[C@H]2C(=C(C)CC[C@H]3C(=C)C(=O)O[C@@H]32)C1=O)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1 238748664 NKGPIZLRWFGXLH-WQGZGRISSA-N 476.613 5.930 30 1 JKEF COc1cc2c(c3c1C(=O)C1=C[C@H]4C[C@@H]5C(C)(C)O[C@](CC=C(C)C)(C4=O)[C@]15O3)C(C)(C)[C@@H](C)O2 238779521 ILLFEJWLJDCBKQ-GQCSENMOSA-N 478.585 5.117 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)c(C)c(O)c1 238781618 AAQAICVWOUBELS-UHFFFAOYSA-N 474.814 10.941 30 1 JKEF CC(=O)O[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@@H]1CC[C@H](C)C(=O)O1 261521245 NTMZMQPTVKQLGK-KXCQKKGUSA-N 454.607 5.184 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299840499 XNGHJMMFHMJXBB-SPUVNAPJSA-N 497.811 9.859 30 1 JKEF CCCCCCCCc1c(CC(=O)N[C@@H]2CCCCC2=O)nc2cccc3c2c1-c1ccccc1C3=O 587104667 UGKJNGZTOVRWJO-RUZDIDTESA-N 496.651 6.520 30 1 JKEF FC(F)(F)c1cc(Oc2ccc(-c3nc4ncc(C(F)(F)F)cc4[nH]3)cc2)cc(C(F)(F)F)c1 587109053 ACHDEEZTHDKCSI-UHFFFAOYSA-N 491.313 7.474 30 1 JKEF CCCCCCCCC[C@@]1(CC(=O)N[C@@H]2CCCCC2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431850 ICZCACYZGMZPHT-XJGOYTCSSA-N 469.622 5.340 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)cc2OCCC(F)(F)F)N1 587711203 WPXLWTLIGMNIID-YUNKPMOVSA-N 471.292 5.589 30 1 JKEF CCCCCCC[C@@]1(c2ccc(-c3ccccc3)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813253 NVOSAFSXDFYZIG-LGGPFLRQSA-N 494.492 8.394 30 1 JKEF 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C=C(C)[C@@H]1CC[C@]2(CN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1857749980 CEVAOGLMZVJTLL-VFUWXHBOSA-N 483.781 7.534 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@]1(C)CC(=O)[C@H](C(C)(C)O)O1 2356331701 NOLBKOFZJOKNIL-IXCJQBJRSA-N 472.622 5.161 30 1 JKEF C=C(CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356413862 BITCYKVOTUANQG-BGFSUMBPSA-N 488.753 5.327 30 1 JKEF CC(C)[C@@H]1O[C@H]1C[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356445571 FSFWMDIIVBHWOY-WNMJFMSRSA-N 456.711 6.415 30 1 JKEF C=C1[C@H](OC(=O)C(C)=CC)c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H]1C)OCO3 2356494239 WPESHFYHJYDPLF-PEBXRYMYSA-N 480.513 5.127 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@](C)(O)CC=CC(C)(C)O)CC[C@@]32C)[C@@]1(C)CCCC(=O)O 2356497717 WZAKFPBPCOYVLH-ZHCWEOLMSA-N 488.753 7.151 30 1 JKEF CC(=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@]21C)[C@H](C)C(C)C 2356498214 MRERMGPPCLQIPD-TUEGKNOSSA-N 458.683 5.210 30 1 JKEF CCCC=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)[C@@H]2CCC[C@@H](C)C2)c1 2356753259 IGPVBCJYWAIGCI-LSCGWGKXSA-N 470.694 7.518 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C=O)C(C)C 2356804766 ZKYXWMJOCIBBFA-BYRHYPAISA-N 486.693 5.246 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2cccc3ccccc23)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27098012 GDJSTMKMUDMDQP-NHKAQBEXSA-N 474.004 5.516 30 1 JKEF CC(=O)[C@@H]1C[C@H]2[C@@H]3C/C(=N\O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCCC(C)C 28826378 NFRACDPEBCZCOX-ANKYAVPOSA-N 457.699 6.644 30 1 JKEF CCOC(=O)C[C@H](C)[C@@](C#N)(O[P@@]1(=O)O[C@@H](c2ccccc2)[C@@H](C)N1C)c1ccccc1 31905430 LUMRFKALJSYCDH-OPEPJBBUSA-N 456.479 5.211 30 1 JKEF CC(C)c1ccc(C#Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1 34801845 MIBJKVVEWJVVMR-AREMUKBSSA-N 483.589 5.441 30 1 JKEF CCCCCCCC[C@@H](O)c1ccc2ccc(C[S@](=O)c3cccc(C(=O)O)c3)nc2c1 36189772 UGRDSYSYFVVOCH-NLGDKJDOSA-N 453.604 6.025 30 1 JKEF CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COCCCC[n+]2ccsc2)O1 38157345 CTHSXQPZCPLVQO-IZLXSDGUSA-N 482.795 7.835 30 1 JKEF C/C(=N\OC(=O)c1ccccc1)c1ccc2c(c1)N(CCCN(C)C)c1cc(Cl)ccc1S2 40646328 FDXKQIKFYJLWOC-MTDXEUNCSA-N 480.033 6.475 30 1 JKEF O=C(Nc1cccnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 43443313 ZLHXMUFRUNDQBE-UHFFFAOYSA-N 490.166 5.394 30 1 JKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)OC[C@H](COC)OC)cc1 43705750 OEZXIZJTMORWBW-MHZLTWQESA-N 463.703 7.398 30 1 JKEF C=CCOC(=O)N1CC[C@H](CNCc2cccc(-c3ccc(-c4nc5c(C)cccc5[nH]4)s3)c2)C1 45227394 IAFGZTUCIVBFIE-OAQYLSRUSA-N 486.641 6.001 30 1 JKEF COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)cc1OC1CCCC1 66078042 GRVAWCSJVPSYFU-SOFGYWHQSA-N 461.308 5.079 30 1 JKEF CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C(Cl)(Cl)C[C@]4(O)C3=CC[C@@H]12 72317842 XSHRBABOAUHAJJ-SABGKHCXSA-N 477.428 5.566 30 1 JKEF CCN(Cc1ccccc1)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccc(C#N)cc1 82159929 XVGSPFRCMCAXKN-UHFFFAOYSA-N 475.596 5.641 30 1 JKEF C[C@@H]1/C(=N\CCCN(C)C)c2c(nc3ccc(Cl)cc3c2O)C[C@H]1c1ccc(C(F)(F)F)cc1 101275545 BXCHDURRLUFMSO-VXYWTKDPSA-N 489.969 6.329 30 1 JKEF N#Cc1cccc([C@]23CC[C@H](N(CCNCCF)C(=O)Nc4cc(Cl)nc(Cl)c4)C[C@@H]2C3)c1 101953632 PYMMJBIDAKHWTG-LJFZDNNRSA-N 490.410 5.163 30 1 JKEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(=O)OC)cc1 104096834 OGOBJTXOPCGYMG-YYVJHTEZSA-N 495.597 5.316 30 1 JKEF C[C@@H]1C[C@H](NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1 145987212 XSRMOBWCFNVEME-APWZRJJASA-N 475.980 5.110 30 1 JKEF C[C@H]1COCc2[nH]c(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C3CC3)nc21 150182586 VQIVPBUYWMQTJB-SFHVURJKSA-N 466.585 5.479 30 1 JKEF CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC[C@@H](C)CC 169622269 PRNXXHRZIWAREU-PMERELPUSA-N 466.835 10.958 30 1 JKEF C=CCCC/C=C(/C)CC1=C[C@H]2[C@H]3[C@H](C)C[C@@H]4[C@@H]([C@@H]3C=C(CO)C[C@H]2C1=O)C4(C(C)=O)C(C)=O 195346573 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470.738 6.897 30 1 JKEF C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C 34473701 ZTMXADDWRQIMFF-VUBBJTIRSA-N 484.765 7.711 30 1 JKEF CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 34801665 YVHCMRZCFTYSIV-RPBOFIJWSA-N 488.738 5.276 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O 38791845 KTWULTSOHFXMKA-NHCCGPPUSA-N 474.726 5.967 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+]1(C)CCCCCCC1 49709560 HEEHGFBDVCHFPH-UHFFFAOYSA-O 476.703 8.012 30 1 JKEF CCCCCCCCCCc1cn(-c2ccc(C(=O)Nc3ccc4nc(N)[nH]c4c3)cc2)nn1 49757412 BIXLCEIAYIBGGP-UHFFFAOYSA-N 459.598 5.661 30 1 JKEF C[C@]1(/C(O)=N/c2cccc(Oc3ccccc3)c2)Cc2c(-c3cccc(C(=N)O)c3)ccnc2O1 82079083 BVFGIABOFRAICJ-MUUNZHRXSA-N 465.509 6.406 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)cc1 85910686 MSRVYKAVLCGHNK-AZPGRJICSA-N 486.781 10.161 30 1 JKEF COCc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(SC(F)(F)F)cc1 96176799 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C=C(C)[C@@H]1CC[C@@]2(CC(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356468132 RGJFWKAKWRVRAS-SVQFNHESSA-N 468.722 7.688 30 1 JKEF CC[C@H]1C=Cc2cc(cc3ccccc23)[C@@H](CC)c2cc(cc(OC)c2O)C=CC(=O)CC(=O)CC1 2356501658 JHBRRFCXCBAOFU-RBTNQOKQSA-N 482.620 7.471 30 1 JKEF C=C(C)CC[C@H](Cc1c(O)c(C(=O)c2cccc(O)c2)c(O)c(C=CC(C)C)c1OC)C(=C)C 2356519735 NXWRWVIGSZLUAY-HXUWFJFHSA-N 464.602 6.803 30 1 JKEF C=C[C@]1(C)C[C@@H]2OC(=O)C(CC[C@@H]3C(=O)O[C@@H]4C[C@](C)(C=C)[C@H](C(=C)C)C[C@@H]34)=C2C[C@@H]1C(=C)C 2356694294 YSSIFGYDZGBFIH-QMIXMGKTSA-N 464.646 6.503 30 1 JKEF C=C1CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CCC(C)=CCCC1=C(C)CC[C@]2(C)CCC(C)(C)C[C@@H]12 2356868366 XARYNLWCOQDAPV-AAVCQDEJSA-N 468.766 9.360 30 1 JKEF CC[C@H](C)[C@H](C(=O)Nc1cc(OC)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)c1ccccc1 14956121 IPVOOXAFZIVQOB-WNSKOXEYSA-N 492.967 5.423 30 1 JKEF CN1CCN(Cc2cc(-c3ccc4c(Nc5ccc(Cl)cc5Cl)c(C#N)cnc4c3)co2)CC1 23358258 YMADISCUXMSNIF-UHFFFAOYSA-N 492.410 6.164 30 1 JKEF 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454.727 5.958 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccccc1 220591681 ZGRCOLFLALSJHW-BYYHNAKLSA-N 456.755 10.065 30 1 JKEF C=C(C)CCCC(=C)CCCC(=C)CCO[C@H]1[C@H](C)CC[C@@H]2[C@@H](C)CC[C@@H]3[C@H](C)C(=O)O[C@@]123 238772439 IBPDNCBLJNMARU-MZHYTSFKSA-N 456.711 7.815 30 1 JKEF C=C1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@H](C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O 238774249 QLPGHFWZYCONNA-SGFJBZENSA-N 454.695 7.010 30 1 JKEF COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)C=C(O)C(=O)C(C)=C4CC[C@@]3(C)[C@]1(C)CC2 238779157 SQPBPRPUZKBQPB-JYFNJRGJSA-N 466.662 6.866 30 1 JKEF CCO[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]32C)[C@@]2(C)CC[C@@]3(C(C)C)O[C@]132 255274277 VXGFTFVZVXNHMW-VBBBHXNZSA-N 486.781 7.395 30 1 JKEF CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1cc(OC)c(O)c(OC)c1 299819092 BDQBTYZUTZQKNT-FUTKIHEASA-N 475.670 7.017 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=C[C@@]3(OC)C(=C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 473108781 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ABLKAXPJAZKGIO-CIWDMLTGSA-N 464.646 5.426 30 1 JKEF CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)/C=C/O[C@@H](C#CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(C)C 195391752 GLDKDHGCXFKPPE-IKWUEIOISA-N 488.709 6.553 30 1 JKEF C=C1CC=C2C(C)(C)[C@@H](OC(=O)CC(C)(C)O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 238735639 BZVJNGADLKUKCO-ATJNGWRESA-N 480.601 5.573 30 1 JKEF C/C(=C/Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1O)COC(=O)/C=C/c1ccc(O)cc1 238783340 YKTQNXNBVRMYNF-KWOJSWTLSA-N 486.520 5.151 30 1 JKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 255280599 XKDDRNDPNACDAM-UMCOSQRYSA-N 486.693 5.239 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](O)C[C@H]5O)[C@@H]12 255287788 ZTOJWRKUTVFORP-AMZTXIEOSA-N 458.727 5.966 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12 256446536 TWKNDDJHVQUEJF-XWHNCVLNSA-N 458.727 5.968 30 1 JKEF endogenous,in-man O=C1c2ccc(O)cc2O[C@]2(C(=O)C=Cc3cc(Br)ccc32)[C@@H]1c1ccc(F)cc1 587323583 LEYWQLFXKUFJQU-ISKFKSNPSA-N 465.274 5.144 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(C(F)(F)F)cc2)(C(F)(F)F)N1 587709779 AWPXDXYCNNYOCX-YPMLDQLKSA-N 498.236 6.172 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(C(F)(F)F)cc(C(F)(F)F)n2C)N1 587713329 NDHIFSFXRBDJJB-ZKANADHPSA-N 473.230 5.762 30 1 JKEF COC1=C(OC)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(CC=C(C)C)=C(C)C1=O 587805031 CWHJJRXGSPAVMT-JCQPUDPBSA-N 464.375 5.078 30 1 JKEF COCCSC1=C(C)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O 587848466 WKZANHLHFUSVIJ-ZLOXQWCVSA-N 476.411 5.216 30 1 JKEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 587865005 NXIUXEFYWIVCCN-UHFFFAOYSA-N 496.329 6.694 30 1 JKEF O=C(O)/C=C/c1ccc(OCc2ccccc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880268 VFIAHUSKHHJUPQ-UKTHLTGXSA-N 494.374 5.381 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 587886958 XAUBXJVGNQBOCE-UHFFFAOYSA-N 461.348 5.212 30 1 JKEF CC(C)(C)OC(=O)Nc1cnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2c1 587889413 VQQUTONNXOSZJO-UHFFFAOYSA-N 484.383 5.599 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(Br)cc2)cc1Br 587901497 FTRLBPUOVWHTBD-UHFFFAOYSA-N 492.594 7.066 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc3cn[nH]c3cc2[nH]1 587959637 MRRQBWFLIKAQLH-MDZDMXLPSA-N 450.715 9.190 30 1 JKEF CC(C)(C)C[C@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963182908 RZDMQJPGWDPLRD-HTAPYJJXSA-N 450.888 5.509 30 1 JKEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OCC(=O)Nc1ccccc1 1772570564 RNIASEISCPULLM-JLHYYAGUSA-N 499.563 5.802 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1-c1ccn(C)n1 1772620852 CPGNRWWDDDBTNW-XMMPIXPASA-N 493.489 5.454 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)=CCC[C@@]1(C)O[C@@H]21 1857539416 DXVVHIKSERNOOF-NJUMRRETSA-N 462.464 5.018 30 1 JKEF Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cccc(NC(=O)c3cccc(C#N)c3)c21 1857545464 XAGVHFMASBFAJV-UHFFFAOYSA-N 454.574 5.198 30 1 JKEF N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)cc3C(F)(F)F)n2)cc1 1857608776 HQZOALKTUIKMMJ-UHFFFAOYSA-N 457.415 6.442 30 1 JKEF Fc1cccc(COc2ccc(Nc3ncnc4cc(C#CC5CCCC5)sc34)cc2Cl)c1 1857652572 VRPLYPZQCGUCQE-UHFFFAOYSA-N 477.992 7.348 30 1 JKEF C=C(C)[C@H]1C[C@@H](O)[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]34C)[C@H]12 2356394606 DYDHVXDYEDKMQN-HGZYICGJSA-N 458.727 5.966 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356407278 VZHVGVFBXPWUHU-RWDIDPHSSA-N 456.711 6.176 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3[C@@H]3COC(=O)C3)[C@]12C 2356434310 LXNMRBHGHQWYSQ-FPERSOLXSA-N 454.607 5.041 30 1 JKEF CO[C@H](O)[C@]1(C)CC[C@]2(C)CC(C)=C3C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@H]2C1 2356436633 UJZHMRGXIURWIN-CGDIIQJESA-N 464.646 6.498 30 1 JKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356518894 GIHLUTANCCGVLN-LQBJQIFGSA-N 454.739 8.516 30 1 JKEF CC(=CCC[C@](C)(O)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](O)CC[C@@]12C)CC[C@@H]1OC1(C)C 2356578271 LOSIFDMBAMXYSA-LAMBKDPFSA-N 460.743 7.051 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 2356742380 OYIAJMJBKJAEIE-DESOEIHVSA-N 468.678 6.931 30 1 JKEF COc1cc(-c2ccc3oc(-c4cccc(C)c4)c(C#CC4(O)CCCCC4)c3c2)cc(OC)c1OC 61969021 LXYUMHRUTVFSAR-UHFFFAOYSA-N 496.603 7.148 30 3 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(F)(F)C(C)(C)O)=CC[C@@H]23)C[C@H](O)C[C@H]1O 26822988 CFIPSNSZMKOSRY-WKIYKHMMSA-N 450.610 5.870 30 1 JKEF Cc1cc2cc([C@@H](C#Cc3ccc(C)s3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)ccc2o1 28823289 GZCUEFCZRAEUJI-QATSOJGNSA-N 486.589 6.653 30 1 JKEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)c(CC=C(C)C)c2c1C[C@@H]1NC(=O)[C@H](C)NC1=O 28972531 XYEWKBJTXXXGRB-CYFREDJKSA-N 461.650 5.195 30 1 JKEF biogenic C[C@@H]1C(=NOCc2ccccc2)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 43059248 CFOOEEQPCBOZEZ-SLWLCGIFSA-N 453.413 7.224 30 1 JKEF CCCCCCCCCCCCCCS(=O)(=O)/N=C(\O)Nc1c(OC)cc(OC)cc1OC 43273904 UGJTWTVITVOOLD-UHFFFAOYSA-N 486.675 6.069 30 1 JKEF CCCCCCCCCCc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1 44220776 NXJKWSVTBPUBDR-UHFFFAOYSA-N 457.614 7.987 30 1 JKEF Clc1cccc([C@@H]2CCS/C(=N\c3ccc(CCNc4nc5ccccc5s4)cc3)N2)c1 49035726 VXFZXSPHKOMCCL-NRFANRHFSA-N 479.074 7.060 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCC 85661557 WTYSXXNRDGTOIT-ZWXJPIIXSA-N 482.878 10.671 30 1 JKEF endogenous,in-man C[C@@H]1CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O 95914940 YEFJYBOFTJTAMP-XXARIVPWSA-N 470.694 5.499 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCC/C(NCc1ccccc1OC)=C1\C(=O)O[C@@H](CO)C1=O 101515374 YKDAGORLJXJUPV-DHJMZRGKSA-N 487.681 6.007 30 1 JKEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(/C)CCC[C@@H](C)C(=O)/C=C/C(C)(C)O 103096470 SOAOSAITFDKYRN-OYVGIPSQSA-N 456.623 5.806 30 1 JKEF COc1cccc([C@H]2C3=C(O)CCCC3=NC(C)=C2/C(O)=N/c2cc(C(F)(F)F)ccc2Cl)c1 103920733 XNYFROWMUMLKEJ-JOCHJYFZSA-N 490.909 7.464 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCCCCCCCC 111345117 LZEZYWWNVXRCEZ-HJWAMQHWSA-N 492.961 13.611 30 1 JKEF CCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1 150149557 QFTZFPTXIZQYMJ-UHFFFAOYSA-N 452.602 6.107 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCCCCCCCCC 169622645 NAIVJVHYZWMQFH-VSJLXWSYSA-N 492.961 13.611 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(CO)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 238752209 CWCIIDUCIPKOCX-QWFMLVMPSA-N 486.693 5.385 30 1 JKEF CC(=O)O[C@@H]1C(C)=C(C/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc21 238753304 ZQNSRVPXHUVCGC-VADPUDGZSA-N 494.760 9.579 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C(=O)O)C(C)(C)[C@@H](O)C[C@H]5O)[C@@H]12 255201338 BZRJVKYJXUTWIK-IPJYBZAZSA-N 472.710 6.060 30 1 JKEF C/C(=C\C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O 255272961 VHBAGJSLBGJYBT-HMRWJOBHSA-N 468.678 6.787 30 1 JKEF CC(C)Oc1ccc(Cl)c([C@@H]2CC(=O)C(Sc3cc(O)ccc3C#N)=C(O)C2)c1Cl 473121178 GAYOEAJVMXXBEM-ZDUSSCGKSA-N 464.370 6.366 30 1 JKEF CCCCCCCC(=O)NCCCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587228060 GXAJPXAURPMUMF-UHFFFAOYSA-N 464.326 5.633 30 1 JKEF CCCCCCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351865 HNUJYSVXYBEDNE-LMSSTIIKSA-N 454.626 8.350 30 1 JKEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2cccc(Cl)c2)n1 587545105 GQZDICRYMJBAQM-ATIYNZHBSA-N 471.900 5.526 30 1 JKEF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1c(F)cccc1F 587625635 IDSGKENFWZYSBO-UHFFFAOYSA-N 451.269 5.501 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)nc2-c2ccc(F)c(F)c2)N1 587724619 KIMKWKRSYDBVFH-YTEVENLXSA-N 475.312 5.267 30 1 JKEF CCOC(=O)c1sc2ccsc2c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587899141 TVGCFWMMPLEZKB-UHFFFAOYSA-N 466.411 5.351 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Br)nc2[nH]1 587963165 PFLDYCUYWVXBBP-KNGCJLJISA-N 472.471 6.657 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cccc(S(N)(=O)=O)c2[nH]1 587965742 WGBOHFCOUDZOMJ-WKKYHVCESA-N 471.667 5.147 30 1 JKEF CCCCCCC(C)(C)C1=CC(=O)C([C@H]2CCC[C@@H](O)C2)=C[C@@]12NCCc1ccc(F)c(C)c12 962297463 JGSPDXYEEKBJMP-DDFCPOBKSA-N 467.669 6.458 30 1 JKEF O=C([C@@H]1Cc2ccccc2[C@@](c2ccccc2)(c2cccc(C(F)(F)F)c2F)N1)C(F)(F)F 962728739 FWERGILQTKLOPB-UGKGYDQZSA-N 467.384 5.782 30 1 JKEF C[C@@]1(c2cccc(N=[N+]=[N-])c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963031028 VVQWEFIIYQXFIW-BKMJKUGQSA-N 485.931 6.178 30 1 JKEF CON/C=C/[C@]1(c2ccc(-c3ccccc3)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963186848 GYIUKBOAQNNQIX-QFDKVFPNSA-N 471.604 6.385 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1ccccc1Cl)=C1C(=O)O[C@@H](CO)C1=O 1857624427 LMHWQIYQRWPTSH-VWLOTQADSA-N 492.100 6.652 30 1 JKEF CCCCCCCCn1cc(CN2CCC3(C=Cc4ccccc43)CC2)c2ccc(OC)cc21 1857646811 DHCWQCXPEFYAPX-UHFFFAOYSA-N 456.674 7.571 30 1 JKEF CC=C(C)C=C(C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@@H]2[C@H]1C(=O)C1=C[C@](O)(Cc2ccccc2)NC1=O 2356431950 LERBUEGMFSDFOI-LPYOPNPSSA-N 487.684 6.090 30 1 JKEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356432871 OVLJSSNTIBYKMY-XHBRDFGYSA-N 456.667 6.285 30 1 JKEF CCCCCCC[C@@H]1O[C@H](CCC(C)=CCOc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1 2356469138 AZUMWAWLOFIGCX-XNMGPUDCSA-N 482.617 7.525 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356544470 QEBAXZCXAFWBDK-BNQOUYBISA-N 468.766 8.596 30 1 JKEF C=C(CCC=C(C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3CC[C@]12C 2356572479 CCHVSRIXEWDLRJ-MGRMFWHBSA-N 468.766 9.216 30 1 JKEF CC(C)=CCCC(C)=C[C@H](c1cc(O)cc(C)c1O)c1oc2c(c1C)C[C@]1(C)C(=C2)C=CC(=O)[C@@H]1C 2356692771 KLHBHFMAYAEIBY-QKVJJFNUSA-N 486.652 7.853 30 1 JKEF C=C[C@@H]1CN2Cc3c([nH]c4ccccc34)C[C@@H]2C[C@@H]1C[C@@H]1c2[nH]c3ccccc3c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biogenic CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C 27332476 LHACJOIJKHHJCD-XWMGKXSUSA-N 452.591 5.450 30 1 JKEF C=CCOc1cccc(-c2nc3c(NC4CCCC4)cccn3c2-c2ccnc(NC3CCCC3)n2)c1 28703241 QLKWIAJMBCQYCG-UHFFFAOYSA-N 494.643 6.732 30 1 JKEF O=C1CC[C@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCOCC2)cc1 34633834 DQQYWOXEKNTVBL-YTTGMZPUSA-N 495.619 5.162 30 1 JKEF CC(C)Cc1ccc([C@@H](C)C(=O)Nc2c(C#N)c3n(c2C(=O)Nc2ccccc2)CCC3)cc1 45320351 SNWRTEBSXAOWLS-LJQANCHMSA-N 454.574 5.499 30 1 JKEF CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)c2ccccc21 72123580 FKPAEMCWYCZEOS-UHFFFAOYSA-O 495.775 10.260 30 1 JKEF CC1(C)Cc2c(O)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c2O1 84714460 CFLPJRBZNAIAFR-GXDHUFHOSA-N 470.956 6.508 30 1 JKEF N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(Cc4ccccn4)CC3)cc2C2=CCCCC2)n1 95579007 KWLXMAXTGKZBPW-UHFFFAOYSA-N 466.589 5.266 30 1 JKEF O=C1C(O)=C([C@H](Sc2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 95593174 DVBQAYBVXIQWED-HSZRJFAPSA-N 462.439 5.228 30 1 JKEF CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccccc1 96932641 MFAKSGJLWNRPNM-UIFFYLPOSA-N 456.630 6.260 30 1 JKEF CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H]2COC(C)(C)O2)C1=O 100976545 FXYQECMPGRAARB-UPVQGACJSA-N 468.675 7.111 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)o1 103542617 YPRHTQTVEFDNDO-CTOOMRTGSA-N 481.614 6.095 30 1 JKEF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(C)s1 104112869 MRJCVWGHXJYASF-JNTPXALESA-N 457.592 5.386 30 1 JKEF CCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC[C@@H](C)CCCCCCC 136838480 KBULPUFWCXJNAK-SZAHLOSFSA-N 478.934 13.221 30 1 JKEF CCOc1ccc(-c2nc(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N)c2C#N)cc1 169312296 UAAMFLQRHQCBNM-UHFFFAOYSA-N 480.018 6.065 30 1 JKEF C/C(=C\C[C@@]12O[C@@]1(C=O)C(=O)c1ccccc1C2=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 195051128 XDPCLYDRLFCVAZ-DBHDNACHSA-N 480.689 7.548 30 1 JKEF C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(Cl)[S@@](=O)Cc1ccccc1 253917036 CGMUPAJSFKMBRI-MQYIQPOVSA-N 457.035 5.357 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](N=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 261137274 MHSQTWYYCBXGGL-ULZDWRHHSA-N 469.710 7.864 30 1 JKEF CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299815754 VDNJTIXKDMGTCX-UFWUDRKBSA-N 484.721 7.429 30 1 JKEF N#CCc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337409 ODNOJIXOAXQSTI-BHBYDHKZSA-N 475.475 5.444 30 1 JKEF COC(=O)c1ccc(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587886407 PIICQJAYIPVNHA-UHFFFAOYSA-N 482.363 5.069 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587964751 HCLSNNOZWVFQBF-WXDYVNPGSA-N 499.721 5.750 30 1 JKEF CCn1c(C(=O)N(C)CCC#N)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 653791392 RDIDUJHUWGPJHX-AREMUKBSSA-N 481.681 5.694 30 1 JKEF CC1(C)OB(c2ccc([C@]3(c4ccccc4)NCCc4c(Cl)cc(Cl)cc43)cc2)OC1(C)C 963123302 POOUMBPCFGZNJT-MHZLTWQESA-N 480.244 5.730 30 1 JKEF C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3Cl)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(CC#N)CC1(F)F 1772654401 BFIIOBKKPXNIRP-RYNPTOCUSA-N 456.920 6.168 30 1 JKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4nc(C)no4)cc3)[C@@H]2C2CCCCC2)cc1 1857631503 BTYJTFKUZIVXIR-HSZRJFAPSA-N 473.529 5.044 30 1 JKEF C#CCCCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2cccc(OC)c2)cc1 1857765805 ZSEYRIFCUPMRMQ-UHFFFAOYSA-N 454.522 6.230 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCCCCCC 2356384386 IALBJVPPLHMBDR-WKNISULPSA-N 478.934 13.077 30 1 JKEF COC(=O)C(C)=C1C(=O)C[C@H](C)[C@@H]2[C@@H]1C[C@]1(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356389568 ZOGHUZBUMIOZBV-YHKQSSGZSA-N 480.689 6.485 30 1 JKEF C=C(C)[C@@]12O[C@H]1C[C@@]1(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@@H]12 2356399257 QXTSDIBZYYVXIT-OOHLBGGMSA-N 482.749 7.727 30 1 JKEF C=C(CC(=O)C[C@H](C)[C@]1(C)CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@H]3CC=C12)C(=O)O 2356413071 MFSMECUSKAWISS-HUGAVIOXSA-N 468.678 6.499 30 1 JKEF C=C(C)C=CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](OC)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C 2356474360 ONNBZMBJXFOFOY-ZJSJSBEESA-N 454.739 7.736 30 1 JKEF C=C1CC[C@@H](C[C@@H]2C(=C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)[C@](C)(C(=O)O)[C@@H]1CCC(C)=CCO 2356508177 CUJZDYGTVONWHU-SBGZBQKLSA-N 472.710 6.538 30 1 JKEF C=C(C)[C@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356586312 UZHXNBXRKZGMSX-NWFXCVHASA-N 458.727 6.277 30 1 JKEF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO)C(C)C 2356800325 PXYZESXGKNOLAV-PDPCOXIJSA-N 460.699 5.313 30 1 JKEF C=C1C=CC(CCC)=Cc2csc(n2)[C@H](C)NC(=O)C[C@@]2(CC(=O)O)CC[C@](C)(O)[C@@H](C1)S2 2356807054 AJDKITCLGCYCKZ-CIQZPUONSA-N 490.691 5.270 30 1 JKEF COc1ccc(CCN(C)CC#CCC[C@](O)(c2ccccc2)C2SCCCS2)cc1OC 13821809 LBMXYOVJGOCDTD-MHZLTWQESA-N 485.715 5.046 30 1 JKEF COc1ccc(/C(=N/O)c2ccccc2C2=Nc3ccccc3[C@H](NCc3ccccc3)O2)cc1C 17257017 QNPWBEVUXCCDMS-KGSOGSBTSA-N 477.564 6.127 30 1 JKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C=O)CC[C@H]1C 17654718 IASXHRHDCHGJKJ-SLFJGLOGSA-N 472.710 5.147 30 1 JKEF Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN([C@@H](C#N)c6ccccc6)CC5)(C4)C2)C3)cc1 28896339 RWUWGDHNXNAWDO-SZOPNFPXSA-N 453.630 5.242 30 1 JKEF CCOc1cc(OCC)c(/C=C/C(=O)c2c(OCC)cc(OCC)cc2OCC)c(OCC)c1 29055192 GMNYKAXPVWVGFH-BUHFOSPRSA-N 472.578 5.975 30 1 JKEF CCOc1ccc(Cc2nc3cc(/N=C(\N)c4cccs4)ccc3n2C2CCN(C)CC2)cc1 34875362 GNFYBQQYKYATIJ-UHFFFAOYSA-N 473.646 5.391 30 1 JKEF CCCCCCCCCCCCCCC[C@H]1CC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 38157435 YQSBUAWYSINAJX-WUFINQPMSA-N 494.806 8.168 30 1 JKEF C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)[C@@H](O)[C@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 39166855 OXEKXGDCBFXSKR-HLHMODQZSA-N 486.649 5.572 30 1 JKEF Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 40565110 SLCVPQFPKAWZAD-AREMUKBSSA-N 488.469 6.035 30 1 JKEF COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc1 49113168 SXOXHLRHZDEOFR-HSIVCTKQSA-N 472.566 5.664 30 1 JKEF CCCCCCCCCCCCCC[C@@H](c1cccc(OC(=O)N(C)C)c1)N1CCCCC1 49777120 FDXLISYAFQOQHY-NDEPHWFRSA-N 458.731 8.365 30 1 JKEF CCCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 53230740 MAHOPDUPWGZCEN-HOFKKMOUSA-N 488.713 6.623 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)cc(O)cc2o1 85568595 AUDFXVYMHPFCFS-UHFFFAOYSA-N 472.710 9.179 30 1 JKEF CC(C)[C@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C/C(=N\O)C4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 96900375 KIDLYONERBIXGI-PDEJMWGRSA-N 455.727 7.321 30 1 JKEF CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@]34C[C@@](C)(CC[C@]3(C)CC[C@@]21C)C(=O)O4 100779341 NCFVZZZXSIOSQB-VTLXQCHUSA-N 468.678 6.007 30 1 JKEF endogenous,in-man CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(CO)CC[C@@]5(C)CC[C@]43C)[C@]2(C)CC[C@H]1O 100783359 JCGXIYQLRYPHDG-UUOSBTADSA-N 456.711 6.320 30 1 JKEF endogenous,in-man N#Cc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1 144521995 IEHYCCXHMLINGC-UHFFFAOYSA-N 450.504 6.082 30 1 JKEF CO[C@@H]1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C1 150175939 KZGRWSBKKWRIGM-HSZRJFAPSA-N 468.601 5.089 30 1 JKEF N#Cc1c(N)nc(SCc2csc(-c3cccc(Cl)c3)n2)nc1-c1ccc2c(c1)OCO2 169312314 MFWOZRUYVVTNAK-UHFFFAOYSA-N 479.974 5.395 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ccccc2c2cc(F)ccc12 169339526 GDUMYLLMWRUKTN-SSEXGKCCSA-N 451.670 8.408 30 1 JKEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C\c3c[nH]c4ccc(F)cc34)CC1)CC2 206865059 ROLNKMUICSGFJS-YHYXMXQVSA-N 484.619 5.358 30 1 JKEF CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@]45O[C@]4(CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C)C[C@]3(C)CC[C@H]2C1(C)C 238758065 KXYFBHNGKKOKLF-PZGVMEBZSA-N 472.754 7.149 30 1 JKEF CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 253825276 YAERKPJXSZHFQI-CPLZJSPSSA-N 471.726 7.639 30 1 JKEF CC(=O)O[C@@H]1[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@H]1[C@@]2(C)[C@H]43 255221029 JHEAMHIBUPEMCC-IQJDNTKRSA-N 452.591 5.306 30 1 JKEF O=C(NO)[C@@H](c1ccc(Cl)c(Cl)c1)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 299860371 JFAQUQHNGKMPGU-QHCPKHFHSA-N 461.348 6.932 30 1 JKEF COc1ccc(C#N)c(SC2=C(O)C[C@@H](c3c(Cl)ccc(OC(C)C)c3Cl)CC2=O)c1 473128406 ZKXSUNDQARDEBL-CQSZACIVSA-N 478.397 6.669 30 1 JKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586910415 PAJZIPPRYMRCNF-IBGZPJMESA-N 462.434 6.250 30 1 JKEF CCCc1c(O)ccc2c1O[C@](Cc1ccc(C#N)cc1)(c1cccc(C(F)(F)F)c1)CC2=O 587464000 GDCFPWCKICPNJE-SANMLTNESA-N 465.471 6.339 30 1 JKEF C=CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OCC)c1OCCC 587597994 SUOFGKHTEZVKKM-RBJSKKJNSA-N 460.526 6.011 30 1 JKEF CCCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625575 FDACSKHVNONWIE-UHFFFAOYSA-N 455.320 7.724 30 1 JKEF CC(C)(C)OC(=O)Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(Cl)c1F 587894553 OKAQZJCSAQZWSB-UHFFFAOYSA-N 485.770 5.843 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(-c2ccc(Br)cc2)c1 587904158 DCCNDJJHCULWRW-UHFFFAOYSA-N 476.595 6.940 30 1 JKEF CC(=O)Nc1ccc(/C=C2/C(=O)c3ccccc3[C@]23NC2(CC2)Cc2ccc(Br)cc23)cc1 961327771 UZTWPZFWNYMDTN-SXYIDQFDSA-N 499.408 5.609 30 1 JKEF COc1ccccc1C(=O)Nc1cccc([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963199948 ZPNAKYHIFWIMAE-NYDCQLBNSA-N 487.603 6.334 30 1 JKEF CCCn1c(C)cc([C@@]2(CC#N)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1C 963905087 VMLDXOLQPWJQFR-SKCUWOTOSA-N 479.621 5.617 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O 1772604575 HNAAARDYYHWRJZ-UHFFFAOYSA-N 453.667 7.370 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@@]43C)[C@@H]1CC=C2C(=O)Cn1ccnc1 1772625359 KVIBZLYSVRZZLU-OPXRDTOJSA-N 476.661 6.053 30 1 JKEF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCC3(C#N)CCC3)c12 1772631082 LIKUKUMHCCDNCZ-UHFFFAOYSA-N 453.543 5.253 30 1 JKEF O=C(CCCN1C(=O)c2ccc(C#Cc3ccccc3)cc2C1=O)Nc1ccc(-c2ccccc2)cn1 1857541154 JBQVPNZZVAWWPO-UHFFFAOYSA-N 485.543 5.163 30 1 JKEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c5c(nc6ccccc46)CCCC5)CC3)c2c1 1857563937 DQBQKUKRWDAEGQ-UHFFFAOYSA-N 463.629 5.611 30 1 JKEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)N2CCCCC2)C[C@H](O)C[C@@H]1O 2356331087 DXWZPQRKPXFQGC-ZZPOYLEVSA-N 455.683 5.556 30 1 JKEF CCCCC[C@H](O)C=C[C@@H]1CCC(=NO)[C@@H]1CCCCCCC(=O)N1CCCC[C@@H]1c1cccnc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c1c(O)c(C(=O)c2cccc(O)c2)c2c(c1OC)C[C@H](O)C(C)(C)O2)C(=C)C 14768716 SCLYNFTTXATYFJ-MBSDFSHPSA-N 480.601 5.503 30 1 JKEF biogenic CCC/C(=N\O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 27551123 BKGHGYZQBDOCRX-FCIOZCPLSA-N 471.215 7.459 30 1 JKEF COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/O)O2)[C@@H]2C(C)=CC(C)(C)N[C@@H]2C=C1 28823354 RHOQTWMGMQTAML-NMNXYMSPSA-N 474.532 5.418 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)O)c2C#N)c(C)c1 28897706 XEVFXBSLLHBULM-UHFFFAOYSA-N 483.543 6.563 30 1 JKEF CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(NC3CCCCC3)c3ccccc23)cc1 38609684 VTURUNDHHRKAEF-UHFFFAOYSA-O 476.688 7.291 30 1 JKEF CCCCCCCc1ccc(C/C=C\[C@@H](Sc2cccc(N)c2)[C@@H](O)CCCC(=O)O)cc1 43426880 JEAJAHFNSWCQFQ-QALZWDQASA-N 469.691 6.657 30 1 JKEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@]4(O)C[C@@H]5CO[C@@H](C4)O5)c3)cc2c1 100779086 CHLJRXIFRPILDX-RTVRTQBESA-N 453.494 5.273 30 1 JKEF in-vivo COc1c(C)cc(O)cc1/C=C/[C@@](C)(O)CC(=O)/C=C(\C)CCC[C@@H](C)C(=O)/C=C/C(C)(C)O 103091455 KQMOBTZIZPBRGT-NSSMXACZSA-N 472.622 5.082 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCC[C@@H](C)CCCCCC 169622752 YOEVTEBJCBSOBR-JHOUSYSJSA-N 464.907 12.831 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)C[C@H](O)[C@]3(C)C(=CC[C@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 238742380 HHLUYOCZBUYSBO-PLUZFRBQSA-N 468.678 6.189 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)[C@@H](C)[C@H]1CC3)C(C)C 255262762 RNXCGPIFSGPWOB-JWPISJRHSA-N 454.739 8.516 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@@H]5C[C@H]([C@H]6OC6(C)C)O[C@H]5O)CC[C@]4(C)C3=CC[C@H]12 255287994 ZWXPNDUTGNVQEU-YGEDMMDMSA-N 470.694 6.062 30 1 JKEF C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 257428736 GSEPOEIKWTXTHS-KAKWZXCRSA-N 486.693 5.385 30 1 JKEF endogenous,in-man C=C(CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@@H](C)C(=O)O 257468891 KWTWWSVWVDFLOH-VANMKBLKSA-N 470.738 7.934 30 1 JKEF endogenous,in-man CC(=O)/C=C(\C)N[C@@H](Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O 299830507 INGAFLWRLOIMIO-ICQIGLCESA-N 485.580 5.393 30 1 JKEF CC(C)OC1=C[C@@]2(C)C(=CC1=O)C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H]1O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@@H]12 473096513 ZHNPMJQAKKNMHA-IXOUGSHMSA-N 466.662 6.227 30 1 JKEF CCCCCCCCOc1cc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2cc1Br 587077904 ZHKPDEOXDRRLOE-UHFFFAOYSA-N 489.885 8.188 30 1 JKEF Fc1cc(Br)c2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2c1 587110682 GYGGHMCRRIUAEE-UHFFFAOYSA-N 455.171 6.287 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br 587271061 YURXOKHEEYWGJK-IBGZPJMESA-N 489.414 6.215 30 1 JKEF C[C@@H](n1c(C#N)nc2ccccc21)[C@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3 587514013 DLUAAOOOFZQBBI-CGKQSPDFSA-N 487.603 6.397 30 1 JKEF C=CCc1ccc(O[C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(OC)c1 587656840 RICDGNFDECNMHC-MRXNPFEDSA-N 476.479 5.187 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587729150 BUHMFXKGJTUIBP-HEXNQTKTSA-N 477.421 6.566 30 1 JKEF CC(C)=CCCC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2c(O)ccc(O)c2C1=O 587830928 GAEFQOVBRMXWLO-DLUDVSRJSA-N 486.381 5.646 30 1 JKEF C=CCSc1ncc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1Cc1ccccc1 587843222 HVLCRSJVSARWSJ-NYHFZMIOSA-N 472.427 5.735 30 1 JKEF CSc1sc(C#N)c2c1[C@]1(CC(C)(C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587854329 SUCNHFZPQMGXFT-WSVYEEACSA-N 465.457 5.993 30 1 JKEF COc1ccc2c(c1)[C@@](c1ccc(C)cc1)(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)N(C(C)C)CC2 962091461 NUUIDDRHMBDQMY-JGCGQSQUSA-N 497.488 5.861 30 1 JKEF CC(=O)c1ccc2c(c1)[C@@](c1ccc(C#N)cc1)(C(C)(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962620523 AJELPEZUFPIJSV-FIPFOOKPSA-N 476.573 5.297 30 1 JKEF O=C1C(Cl)=C(Cl)C2(C(Cl)=C1Cl)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962649601 XXDPIYNBCAVSCA-MRXNPFEDSA-N 480.222 5.590 30 1 JKEF O=C(C[C@@]1(C(F)(F)F)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21)c1cccc(C(F)(F)F)c1 962732306 ZHMCZQXMZLGMAK-MAUKXSAKSA-N 483.330 5.382 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(-n2c3ccccc3c3ccccc32)cc1 963184263 DABKKQMDMPLRCI-OIDHKYIRSA-N 489.622 7.996 30 1 JKEF COC(=O)c1nn(-c2ccc(C)cc2)cc1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199868 ZNZOYZQPAWIXNW-IAPPQJPRSA-N 462.553 5.180 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CCCCC5)CC[C@@]43C)[C@@H]1CC=C2C(=O)Cn1ccnc1 1857628447 HAPLAUBRZPTGRM-PXQNEPCRSA-N 490.688 6.443 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC[C@@]1(C)O[C@@H](C(C)(C)O)CC1=O 2356407061 OLSVQUVPVVOGCZ-LEAFIULHSA-N 472.622 5.161 30 1 JKEF C=C(C)[C@@H]1C[C@H](C(=O)O)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 2356409276 DIZWSDNSTNAYHK-YFFWRGCVSA-N 456.711 6.945 30 1 JKEF CC(=CCC[C@H](C)C1=C(C)[C@]2(O)[C@@H]3O[C@]34[C@H](CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@]2(C)CC1)C(=O)O 2356412544 SWHVBJSUQVPDRE-RLRFUABBSA-N 484.677 5.854 30 1 JKEF C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O)O[C@@H]3CC=C(C)[C@]12C 2356559208 AHUPTCAANZMABA-IRZRUZGDSA-N 489.744 7.881 30 1 JKEF C=C[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@]3(C)CC[C@@]23C[C@]13CCC(=O)OC 2356611743 JDMVZCVPHOWJJQ-SJPGJORTSA-N 470.694 7.192 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@@H]5CC[C@H](C(C)C)[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@H]2C1(C)C 2356617397 BPPPHUNQHQJHQW-JGGIKVEASA-N 482.749 7.775 30 1 JKEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=C[C@H](O)[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@H]32)C1=O 2356734008 KPTYNXILHJRUSA-SWSRBNPLSA-N 486.693 5.104 30 1 JKEF CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 2356740449 KRRNXNGXUHDMAK-ILPMXDCASA-N 470.694 6.413 30 1 JKEF O=C1C=CC2(O[C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)O2)[C@H](SC(=O)c2ccccc2)C1 6041742 QQTHBGCALKKUCN-GMQQYTKMSA-N 470.590 5.423 30 1 JKEF CCCCCC[C@@H](C)C(=O)C1=C2C3=COC(c4c(C)cccc4O)=CC3=CC(=O)[C@]2(C)OC1=O 13405171 BNPNEDGQFYVZTE-UULLZXFKSA-N 462.542 5.252 30 1 JKEF biogenic Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1F 13559208 AWZZZEMGYQBBLL-AREMUKBSSA-N 456.908 5.929 30 1 JKEF CCOC(=O)Cc1csc(N/N=C2\C[C@@H](c3ccccc3)N[C@H](c3ccccc3)[C@@H]2CC)n1 45283878 MZTYXWLPRUXUNJ-HRMCWJIGSA-N 462.619 5.519 30 1 JKEF COc1cc(/C=C/C(=O)/C=C/c2ccc(O[C@@H]3CCCOC3)c(OC)c2)ccc1O[C@@H]1CCCOC1 49069906 RFKDCBFGFBWCFB-KBEARQFSSA-N 494.584 5.115 30 1 JKEF CC(=O)/C=C/C(=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C 49872199 CDPPOXOHMOXLAH-SQBDJJPTSA-N 494.672 6.283 30 1 JKEF CC(C)=CCO/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2cc(Cl)c(C(C)C)c(Cl)c21 64540010 YXAQOQODUHBXFU-ZNIPLCACSA-N 466.449 7.356 30 1 JKEF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2c(C(F)(F)F)cccc2[nH]1)C(F)(F)F 73195906 WHCDWQKQXRPMKS-OAQYLSRUSA-N 477.420 6.538 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@@]4(C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 100829620 GVBMRRFNKPJHKN-VZFMZPOWSA-N 470.694 7.638 30 1 JKEF endogenous,in-man CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 101930045 QEMFDTHBANONLC-MBXLXTKUSA-N 451.494 5.218 30 1 JKEF CN(C)c1ccc(/C=N/c2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)cc2)cc1 103206811 NGNDLCTWQURBHI-INQZDMBFSA-N 458.565 6.171 30 1 JKEF CCCCCCCCc1cc(-c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)no1 103215498 KZRBAIPMOVYTHY-UHFFFAOYSA-N 455.505 6.485 30 1 JKEF O=C(/C=C/c1ccc(/C=N/Cc2cccs2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O 103237470 VOLHENWLTVOQCR-FFRYWXISSA-N 461.542 6.039 30 1 JKEF CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OCC)c1 103867078 QRSFTIJKXUKPQY-LOKSUBMMSA-N 478.383 5.705 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC 111338166 BTBIBLQFGOLTNC-XFQWPLCWSA-N 492.961 13.467 30 1 JKEF CC(C)(C)c1cn(CCC(F)(F)F)/c(=N/C(=O)c2cc(C#N)ccc2OC2CCC2)s1 114894000 YZAGAKKIFVEGNI-OOAXWGSJSA-N 451.514 5.344 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)CC(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 138498400 WILCWEDZNDPYTR-FKFSIEPDSA-N 456.711 7.854 30 1 JKEF C/C(=C/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]12C)C(=O)O 140164274 IIPLLKSCMYHUOP-RHLVZVDWSA-N 464.646 6.793 30 1 JKEF CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 169302078 JWNYHUGJSRSIQE-STWYHQKQSA-N 457.521 5.738 30 1 JKEF CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/CC/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O 238756086 DGDBJNIKPBWNTF-VDEWBUETSA-N 498.667 5.586 30 1 JKEF COC(=O)/C(C)=C\CC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 255287852 ZUUOAJYKMKIDCY-JOOBRYFWSA-N 482.705 7.019 30 1 JKEF CCCCCCCCOc1cc2nc(C(C)(C)SCC(=O)O)[nH]c2cc1Br 586959762 QHBFHRCFAAIEFE-UHFFFAOYSA-N 457.434 6.118 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821922 YTUMFTXHMTYJBM-URXFXBBRSA-N 468.539 9.035 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCc2ccc(C(=O)O)o2)c(Cl)c1 587881350 VMEFVFGPTFWHBZ-UHFFFAOYSA-N 492.742 5.227 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(-c2nnc(Cl)s2)c1 587894563 PCPPWTAKHOBLLI-UHFFFAOYSA-N 454.741 5.015 30 1 JKEF 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CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C 36412731 IIPLLKSCMYHUOP-ZQSMABDBSA-N 464.646 6.793 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)OCC)n(C)c2ccccc12 43285423 KBXTXPAYZFXJKQ-UHFFFAOYSA-N 469.710 8.799 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C(=O)O[C@]5(CC[C@@H]3[C@@H]12)[C@@]4(C)CC[C@]12O[C@@]15[C@@H](C)CC2(C)C 71296059 SNCMVKNGLNUISS-GCWSBASFSA-N 468.634 5.519 30 1 JKEF in-vitro C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@]1(C)C1CCCCC1)[C@]2(O)OC 85546400 ADJSLLNKSPVMAQ-GEIIOTBESA-N 474.641 6.449 30 1 JKEF biogenic,in-vitro COc1cc(C[C@H](C(=O)/C=C/CCCCC[C@H](C)O)c2ccc3ccc(O)cc3c2)ccc1O 85630087 ZWYNFAPFSQKHJM-HHFMMLNOSA-N 462.586 6.043 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCOC(=O)[C@@]1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1 96272089 XLWMEOLIGYXVRQ-HHHXNRCGSA-N 462.627 6.233 30 1 JKEF C[C@@H]1CC[C@]2(C(=O)O)CC[C@H]3C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@]1(C)O 100782551 LEDUTIHVUWXGHW-MNPFMXSZSA-N 470.650 5.202 30 1 JKEF endogenous,in-man C=C[C@](C)(CC/C=C(\C)CCC[C@H](C)[C@H](O)C(=O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 101661096 IBXOWQCHSYNZMN-BZPWJIQZSA-N 486.649 5.860 30 1 JKEF CC(C)=CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)C=C(O)C3(CC=C(C)C)CC=C(C)C 101682287 MONLTQLSGPIJEC-UHFFFAOYSA-N 460.614 7.657 30 1 JKEF CCCCCCCCCCCCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(Cl)c1 103288245 RVHFJPGSQNTQBS-RUZDIDTESA-N 462.024 8.600 30 1 JKEF CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCCCCCCCCCCCC 141086527 ZXXHEYQNCDMMSZ-OJWGMWDRSA-N 462.803 10.654 30 1 JKEF C=CCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@@]4(CC[C@H](C)CN4)[C@@H](C)[C@@H]32)C1 141882724 CZBQOGMXELBFPE-YNVGUGHTSA-N 455.727 6.577 30 1 JKEF CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCCCC2)[C@@]13C(=O)O 169373101 VVTSVLVKTYHZJW-VYXLIZDOSA-N 456.623 5.425 30 1 JKEF ON=C1[C@H]2[C@@H](c3ccccc3)N[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 253952898 ULQVDLVYENIOIZ-OHXZUYRXSA-N 459.593 6.221 30 1 JKEF C=CCNC(=S)Nc1cc2c(cc1N(CCC)CCC)/C(=C/c1ccc3c(c1)OCO3)C(=O)N2 473099702 HEWJJKPWMQRBDG-UNOMPAQXSA-N 478.618 5.007 30 1 JKEF C[C@@H](c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130284 RWSSBOYKMHCCLJ-BYPYZUCNSA-N 465.156 6.449 30 1 JKEF C[C@@]1([C@@H]2CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]32C)CC(=O)c2ccc3c(c2O1)CCCC3 587523370 IFAZRXCDOCLEHY-FJSXDLPWSA-N 486.696 7.437 30 1 JKEF CCOc1cc(NC(C)(C)C)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877792 GIMRJPPURYSYBQ-UHFFFAOYSA-N 478.376 5.221 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sc(Br)cc1C1CCCCC1 587896038 JRBLXMQLXIVUCD-UHFFFAOYSA-N 485.274 6.576 30 1 JKEF COc1ccc2c(c1OC)[C@@H](c1ccc(-c3ccccc3C#N)cc1)N(C(=O)c1ccccc1N)CC2 963137220 ILYHXLMOZMULQR-GDLZYMKVSA-N 489.575 5.613 30 1 JKEF COc1ccccc1C(=O)Nc1cccc([C@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963199945 ZPNAKYHIFWIMAE-BHDXBOSCSA-N 487.603 6.334 30 1 JKEF Cn1ccc2c(-c3ccc(OCCC4CCN(C5CC5)CC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772640076 RTEDDGHFVCJORB-UHFFFAOYSA-N 469.511 5.169 30 1 JKEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 1857568269 LXVSPHKWTIYYNF-QHCPKHFHSA-N 466.691 7.004 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@H]([C@H](C)CC=CC(C)(C)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 2356394685 FYWUOIUATXATOH-CCQMFRKGSA-N 456.711 7.566 30 1 JKEF C#C[C@H](O)C=CCCCCCC#CC=C[C@H](O)CCCCCCCCCCCC=CC#CC(=O)O 2356499345 BUDYGGALOGHSBM-XZWHSSHBSA-N 480.689 6.343 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc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c2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C3CCCC3)C=C2C1=O 13687468 ZROAWLPMPOAQCE-WJOKGBTCSA-N 492.575 5.054 30 3 JKEF CCOC(=O)C1=CC[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1 34131359 TWPAWSZDNKAXTK-SVBPBHIXSA-N 486.593 5.233 30 3 JKEF N#Cc1ccc(Cn2ccc3ccc(-c4ccc5ccn(C(=O)c6ccccc6)c5c4)cc32)cc1 200475877 NDKHJOJCZABDCD-UHFFFAOYSA-N 451.529 6.871 30 3 JKEF C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 3924696 VSLLBLZLLGISID-SNOMNCIYSA-N 472.710 5.168 30 1 JKEF COC(=O)C[C@H]1C(C)(C)C(OC)=C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 3978948 SZANLFHIYLPDJA-OJNDZIFJSA-N 482.573 5.079 30 1 JKEF in-vitro COc1ccc(-c2nn(C)c3sc(/C(O)=N/c4ccc(Br)cc4C)cc23)cc1OC 20233546 CMBGODUOFWENLN-UHFFFAOYSA-N 486.391 6.026 30 1 JKEF N#Cc1ccc(COC[C@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@@H]2C/C=C/CCCC(=O)O)cc1 26012664 JLXPONKBTPMMNI-BAFIHRQPSA-N 463.549 5.388 30 1 JKEF C=CCN(CC=C)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c3ccccc3n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n1nnnc1NC(=O)Nc1c(OC)cc(OC)cc1OC 43888626 GEWZPBXDRPXPAB-UHFFFAOYSA-N 462.595 5.264 30 1 JKEF C=CCOC(=O)N1CC[C@@H](CNCc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)C1 45302751 URUHPOPUPFMDOJ-QFIPXVFZSA-N 466.585 5.631 30 1 JKEF O=C(/C(=C\c1ccc(F)cc1F)Sc1ccc(Br)cc1)c1ccc(Cl)cc1 64503727 LPAAWTSLCHMQKB-RGVLZGJSSA-N 465.746 7.397 30 1 JKEF CCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCC 95858485 WJHNGUZWXBPWGJ-UHFFFAOYSA-N 486.782 5.727 30 1 JKEF Cc1ccc(Oc2nc3ccccc3cc2-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 98082663 UNSLGEJJSISKPK-UHFFFAOYSA-N 466.504 6.129 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@@]3(CO)CC[C@]21C 100256169 CWCIIDUCIPKOCX-LWOHBNMYSA-N 486.693 5.385 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCC/C(NCc1ccc(OC)cc1)=C1/C(=O)O[C@H](CO)C1=O 101515207 GCVAIVIHGPRFBK-ORDRXGECSA-N 487.681 6.007 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 101930046 QEMFDTHBANONLC-MATQAOQPSA-N 451.494 5.218 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccc(C)cc2c1=O 103542922 GQJJJNOMHKKVHB-ABANCGLCSA-N 489.955 6.130 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]24C)C[C@]13CCC(=O)OCC 238778505 VHGLPGSBKPTTCR-JKYYVPLGSA-N 498.748 7.972 30 1 JKEF C=C(CO)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255271159 UDHSJYCTCUJPTP-SKESNUHASA-N 458.727 5.968 30 1 JKEF CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@H](C(C)(C)O)C1 473172567 XSFFQFMTHMLFBL-PBZDJEQUSA-N 498.704 6.299 30 1 JKEF N#Cc1cc(Br)c2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2c1 587092123 RNJKNYLBBYLREK-UHFFFAOYSA-N 465.151 5.219 30 1 JKEF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 587621979 SFNVPVRTTGMMEI-UHFFFAOYSA-N 482.144 6.126 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCc3cccc(C#N)c3)c2)N1 587729951 DBRDIMIQIZLPBH-OYLFLEFRSA-N 451.339 5.662 30 1 JKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587732510 LVMZTRQPLYLHSW-VAQYAFAPSA-N 479.393 6.072 30 1 JKEF CC[C@H](C)COc1cc([N+](=O)[O-])c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587875049 NMULADARZXYNDA-INIZCTEOSA-N 493.387 5.240 30 1 JKEF Nc1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587888031 FGRWSNMWVFJKBS-UHFFFAOYSA-N 462.174 5.202 30 1 JKEF COc1ccc(C(=O)Cc2ccc(F)cc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895150 CVKSDSDALHOUHP-UHFFFAOYSA-N 484.354 5.277 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C(=O)O)c(F)cc2[nH]1 587963365 UKUQNQVHKVTYPA-PYOZGPNLSA-N 454.586 6.337 30 1 JKEF CCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1 653823182 WRJZOFVBFRGKHL-UHFFFAOYSA-N 490.560 5.071 30 1 JKEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2c(F)cc(C(F)(F)F)cc2C(F)(F)F)N1 962695452 HXZXNIFTQIJYBJ-ZFWWWQNUSA-N 493.272 5.710 30 1 JKEF N#C[C@H](c1ccccc1)[C@@]1(C2CCCC2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962963978 XRDOZFOVBPJKEL-ZEQKJWHPSA-N 454.536 6.050 30 1 JKEF O=C(C[C@]1(c2ccco2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21)C(F)(F)C(F)(F)F 962964896 YZFPOUBCXJQABB-LJQANCHMSA-N 497.382 5.350 30 1 JKEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccccc2)(C(F)(F)C(F)(F)F)N1 963178896 OQFHKKKFJFQEAC-GOEBONIOSA-N 473.747 5.399 30 1 JKEF COc1ccc([C@]2(CCc3cccc(Cl)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963191358 OHSBFPXYGHBPDD-AJQTZOPKSA-N 493.050 7.348 30 1 JKEF COc1ccc(Cl)c2c1CCN[C@]2(CB1OC(C)(C)C(C)(C)O1)c1ccc(F)c(C(F)(F)F)c1 963259033 QRXUJWGNPXOAPW-HSZRJFAPSA-N 499.741 5.988 30 1 JKEF CC1=C[C@H]2[C@@H](OC(=O)c3ccc4ccccc4c3)[C@@H](C)C[C@]2(O)C(=O)C(C)=C[C@@H]2[C@H](CC1)C2(C)C 1857758939 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CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](C)[C@@H](OCc1ccccc1)C(C)C)C2 3965442 AHMKJQLBLGSMCL-PPLMRDPGSA-N 479.709 6.225 30 1 JKEF C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1C)[C@@H](C(=O)O)c1ccccc1C 13732532 SWCATIMZEVVQBX-MUUNZHRXSA-N 482.628 6.094 30 1 JKEF N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Nc1ccc(Oc2ccccc2)cc1 28827285 OKICABRVFRDYTR-UHFFFAOYSA-N 465.557 5.386 30 1 JKEF N[C@@H](Cc1ccc(Cl)cc1)c1csc(N/C(O)=N/c2ccccc2Oc2ccccc2)n1 82078567 SZVHGSAOMMYOLL-IBGZPJMESA-N 464.978 6.489 30 1 JKEF NC1=C(C(=O)c2c[nH]c3ccccc23)[C@@H](c2cccc([N+](=O)[O-])c2)c2c(ccc3ccccc23)O1 84690947 AFNCFESIOSLGRY-DEOSSOPVSA-N 461.477 5.807 30 1 JKEF CC1=C(C/C=C(\C)CCCC(C)(C)CCCC(C)(C)CCCC(C)(C)C)C(=O)c2ccccc2C1=O 85541704 VTYXOSMCZKDZAA-XIEYBQDHSA-N 492.788 10.328 30 1 JKEF biogenic,in-vitro CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H](CNCc4ccccc4)CC34CCCC4)s2)s1 85592356 IVOBWKDBNKZNOW-UKILVPOCSA-N 487.734 7.797 30 1 JKEF biogenic,in-vitro CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1OC(F)F 96176694 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COC(=O)c1nn(-c2ccc(C)cc2)cc1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199885 ZNZOYZQPAWIXNW-XTEPFMGCSA-N 462.553 5.180 30 1 JKEF C=CCc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)ccc1OCC 963470922 MJDYCUGXAPCKGM-LSYYVWMOSA-N 480.564 5.536 30 1 JKEF C=C[C@@]1(c2ccc(Br)cc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832059 KFNVAEPUIYBUAU-SANMLTNESA-N 459.387 6.085 30 1 JKEF CC(=O)SC(SC(C)=O)c1cn(CCCCCOc2ccc(C#N)cc2)c2ccccc12 1772634416 ALSSZXVZSLDHNV-UHFFFAOYSA-N 466.628 6.320 30 1 JKEF C#CCCOC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC 1772646831 IBGCIGPWBGUVKF-UHFFFAOYSA-N 461.646 6.005 30 1 JKEF CSc1ncc(-c2cc(-c3ccc(Br)cc3)[nH]c(=N)c2C#N)n1Cc1ccccc1 1857570524 FMZHPPYWPOQABM-UHFFFAOYSA-N 476.403 5.429 30 1 JKEF CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)C[C@@H](C=O)C(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 1857610788 XCSPRISAUMCZTK-PGERCFHDSA-N 486.737 6.374 30 1 JKEF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\NC(=S)Nc4ccccc4)[C@@](C)(CC[C@@H]21)C3 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C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)[C@H](OC(=O)C=Cc5ccccc5)CC[C@@]4(C)[C@]2(O)CC[C@H]1C3 2356704816 JJSPIJNBNKXXTC-GAXUHWGVSA-N 478.629 5.479 30 1 JKEF CC(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@H](C(=O)C=C(C)c2ccc(C)c(O)c2)[C@]2(C)CCCC(C)(C)[C@@H]12 2356859731 TYAYKSZLMAAMIP-MKFFEXNQSA-N 484.633 5.779 30 1 JKEF Cc1c(Cl)cccc1NC(=O)[C@@H]1SC(=Nc2ccccc2)C(c2nc3ccccc3s2)=C1N 263592092 NDRPKQJLWFUBLT-JOCHJYFZSA-N 491.041 6.412 30 3 JKEF C#Cc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1 2002844 RYTPYECEXOQEHM-UHFFFAOYSA-N 481.617 6.351 30 1 JKEF COc1cc(C(=O)O)ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C#N)cc12 13588148 SUKVIVOMWMMGLN-UHFFFAOYSA-N 472.544 6.448 30 1 JKEF O=C(/C=N/Nc1ccc(F)cc1F)NCCCCCCCNc1ccnc2cc(Cl)ccc12 28373771 RHLGFHAGRFOIFD-WCMJOSRZSA-N 473.955 5.743 30 1 JKEF CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(Cl)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 28815758 RMQKPPRBSZYEOU-YITCJDPVSA-N 453.022 6.954 30 1 JKEF N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCC/C(O)=N/S(=O)(=O)Cc3ccccc3)c2c1 29041416 OSYRYXTXKLOGCP-UHFFFAOYSA-N 475.545 5.655 30 1 JKEF CCCCCCCCCCCC=C1CCC(OCCO[P@@](=O)(O)OCC[N+](C)(C)C)CC1 38144763 MALXERPGBZMAOF-UHFFFAOYSA-O 476.659 6.633 30 1 JKEF O=C1/C(=C/c2ccc(O[C@H]3CCCCO3)cc2)CCC/C1=C\c1ccc(O[C@@H]2CCCCO2)cc1 40403619 AFCMJOCGIYDDRC-WICTYYNSSA-N 474.597 6.717 30 1 JKEF CCCCCCCC/C=C/CCCCCCCC1=NC[C@@H](c2ccc(Cl)cc2)CC(=O)O1 44307713 YFYOGZXSWQNZTG-ZUCPIXAKSA-N 460.102 8.807 30 1 JKEF CCCCCCCCCCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 49695227 VKVNZKQQPJVBQG-UHFFFAOYSA-N 470.650 7.538 30 1 JKEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)COCC(=O)OCC 49709195 UKJMDBBPPAHJAV-QHCPKHFHSA-N 455.680 5.901 30 1 JKEF CCC1=C(OCC(C)C)C[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 72117115 PUALCUXULIBFJD-OAQYLSRUSA-N 490.065 5.329 30 1 JKEF COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC3=C2C(=O)CC(C)(C)C3)ccc1OC1CCCC1 82145042 VPGSUUVRFACCSC-RUZDIDTESA-N 463.618 6.830 30 1 JKEF O=C(O)CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S 84704847 UFEIMIBWCIJVAI-WCTLISOUSA-N 478.378 5.175 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1 95584487 RKNRTIRTLUBEKD-UHFFFAOYSA-N 491.476 5.017 30 1 JKEF C=C1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C 100782752 JLWXUZXYUMVXPU-ZSKCRRPXSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCC/C(NCc1ccc(O)cc1)=C1/C(=O)O[C@H](CO)C1=O 101515181 MNNMCDOZYMPKIW-ZCCPQQFYSA-N 473.654 5.704 30 1 JKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 137185318 LMFFCHITURGFGP-FTOFJUPPSA-N 456.667 5.734 30 1 JKEF CCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCCCCCC 169622626 SBEMHQVSQDLBLO-NOCHOARKSA-N 478.934 13.221 30 1 JKEF CCOC(=O)[C@@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCc2cccc(C)c2)[C@H]1C#Cc1ccccc1 169715358 ZJSQCPNTYKBCFW-WUFINQPMSA-N 491.587 5.771 30 1 JKEF Oc1ccccc1/C=N/c1nnc(SCc2nnc(-c3ccccc3Br)o2)s1 299829796 VIWUJLXOXLZTSN-AWQFTUOYSA-N 474.365 5.099 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)c2cc3cccc(OC)c3oc2=O)cc1 473151247 OOBTUMRUJIOXHO-IIXCLMFLSA-N 498.531 5.894 30 1 JKEF CC1(C)CC=C(c2cc([C@@]3(O)C[C@@]4(C)C=C[C@@](C)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 473233344 XNSXNDURWCBTFS-OUOZDZGXSA-N 472.589 5.212 30 1 JKEF CCCCCCCCOc1cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2cc1Br 586883331 AZJQCUYOWQQVIL-IBVKSMDESA-N 467.451 7.436 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 587408940 RLKWROLXFKIUGN-YZEFSCLBSA-N 461.646 6.449 30 1 JKEF O=C1C[C@@]2(CC3=C(c4ccccc4)c4cc(O)c(O)cc4OC3=CC2=O)Oc2c1ccc1c2CCCC1 587529665 BXCBIGFCUWBNEE-WJOKGBTCSA-N 492.527 5.432 30 1 JKEF CCOc1ccc(C=Nc2ccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)cc1 587742574 SEZLWKGUTOPRLC-MRDQGFSESA-N 481.409 6.535 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C[C@H](O)c2ccc(Cl)cc2)cc1 587884582 NVQRTILVTGXGMR-DEOSSOPVSA-N 472.799 5.633 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(C[C@@]2(C(=O)O)CCCN2C(=O)OC(C)(C)C)c1 587904549 PPFJAZAIPHLMJC-AREMUKBSSA-N 469.965 5.145 30 1 JKEF COc1cc2c(cc1OC)[C@](CC#N)(c1ccccc1F)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679730 OEPSBSOOZXIULA-SANMLTNESA-N 498.476 5.717 30 1 JKEF O=C([C@H]1Cc2ccccc2[C@](c2ccccc2)(c2cccc(C(F)(F)F)c2F)N1)C(F)(F)F 962728735 FWERGILQTKLOPB-DENIHFKCSA-N 467.384 5.782 30 1 JKEF CCCCCCCCCCC[C@]1(CCCCCC(=O)OC)NCCc2cc(Cl)ccc21 963389557 BMIMYYNCTVUNIE-HHHXNRCGSA-N 450.107 7.725 30 1 JKEF N#Cc1cccc([C@@H](NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1 1857579021 XCEPILFATYFKOJ-MHZLTWQESA-N 498.475 6.834 30 1 JKEF O=C(Nc1ccc2[nH]ccc2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 1857638544 IHJKUVNVBUKIPD-UHFFFAOYSA-N 455.901 5.039 30 1 JKEF C=CCc1cc(CN2CCC(NC(=O)OC(C)(C)C)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c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c3ccoc3)[C@]21C 2356401535 IJKJSURWQKSVIL-AKDOAKMYSA-N 496.644 5.105 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]5CC[C@@]43C(=O)O)[C@H]12 2356431078 BZRJVKYJXUTWIK-OTLYOMJNSA-N 472.710 6.060 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C(=O)C[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4CC(C)(C)CC[C@@]4(C)CC[C@]23C)C1(C)C 2356451837 STGJCDYLPVQOAW-IYLAHTNNSA-N 496.732 7.098 30 1 JKEF CO[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5CC(C)(C)CC[C@]5(CO)CC[C@]43C)[C@]2(C)CC[C@H]1O 2356516202 OYMSELRAXWGMIP-KZUXUCAHSA-N 472.710 5.699 30 1 JKEF C=C(CCC(=C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C)C(C)C 2356607711 OBOXEVNJWYYYCT-JYQQCNJESA-N 482.793 9.152 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C 2356608260 JPJFFXBKQYGGMF-PPQSNGAJSA-N 482.749 7.775 30 1 JKEF CCCCCC=CC(=O)[C@@H](Cc1ccc(O)c(OC)c1)c1cc(CCCN)c2ccc(O)cc2c1 2356626557 BZOADMZJOOCXRW-MHZLTWQESA-N 475.629 6.183 30 1 JKEF C=C1[C@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]([C@]5(C)CC[C@@H](C(C)(C)O)O5)CC[C@@]43C)[C@]2(C)CC[C@H]1C(=O)O 2356713249 CGWUACFNBONANS-SWNHDTCRSA-N 472.710 6.611 30 1 JKEF C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1 3965290 PLAZZAQWDRXPTP-DPBBQRGUSA-N 460.622 6.575 30 1 JKEF [N-]=[N+]=Nc1cccc(-c2cc(Cn3cnc(I)c3)cc3cccnc23)c1 13814078 UBEDETQMSGCVMW-UHFFFAOYSA-N 452.259 5.693 30 1 JKEF CCC/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\O[C@@H](c1ccccc1)c1cccnc1 26025413 UWMJAVLCXSPSNK-PGTVSENYSA-N 472.585 6.002 30 1 JKEF CCC#CC[C@@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 26726610 YYLCQCOYNBBSIA-QGZVFWFLSA-N 451.950 5.578 30 1 JKEF C[C@@H]1C[C@H]([C@H]2OC2(C)C)O[C@@H]2C[C@@]3(C)C(=C12)CC[C@H]1[C@]3(C)CC[C@H]2C(C)(C)C(=O)CC[C@@]21C 26832924 TURRMTUNTOXXAR-PRFUELSZSA-N 454.695 6.886 30 1 JKEF C=CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 28337975 AKEHDJQAUFRJKQ-UHFFFAOYSA-N 497.639 5.839 30 1 JKEF CC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977097 POFFUYDLJRISPO-CVKSISIWSA-N 488.837 5.951 30 1 JKEF CC/C(=N\OCc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977122 XICHYAWEIICOGX-BUVRLJJBSA-N 489.730 6.239 30 1 JKEF COc1ccc(COc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1OC 29320758 ZAAOHJLHBVUEAE-JXMROGBWSA-N 494.540 5.213 30 1 JKEF CCCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2ccccc2)N1 42923755 IIDJTLHAKDYNQB-XRKRLSELSA-N 474.799 8.158 30 1 JKEF CCCCCCCCCCCCCC[P@](=O)(OCC)OCc1ccccc1Oc1ccccc1 44070060 AFQBKIVZNQKUMU-UMSFTDKQSA-N 488.649 9.926 30 1 JKEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)CC[C@@H]1NCc1ccc([N+](=O)[O-])cc1 71334455 BEIJGXWERLKWPC-DGYBNRFQSA-N 496.563 6.060 30 1 JKEF COc1ccc(/N=C2\S/C(=C\c3ccc4ccccc4c3)C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 84597140 WLTNOSAYEPRSSW-QNQJOHRQSA-N 494.572 6.351 30 1 JKEF COc1cc(C)c(OC)c(C/C=C(\C)C[C@@H](O)/C=C(\C)CCC[C@@H](C)C(=O)C[C@H]2OC2(C)C)c1 86007556 KQKRQHLAQFACCF-PCHCNLLYSA-N 472.666 6.141 30 1 JKEF O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O 96272278 PGCBSCVOXKRKBF-UHFFFAOYSA-N 472.802 6.455 30 1 JKEF CC(C)NCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1 101964071 LCRYFIQZHFQDJZ-FZOAFFARSA-N 486.447 5.602 30 1 JKEF CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NCc3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21 102823177 VTXCXTMXOOJSDE-AREMUKBSSA-N 481.618 5.018 30 1 JKEF CCCCCCCCCCCCCCO/N=C1\CCCCCCCCCCC(=O)NCC1 103209267 JMIDESNQQKXSBH-KDJFERLWSA-N 450.752 8.481 30 1 JKEF CCCCCCCCC(=O)N(CCCCC)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1 136570090 NMFMNJLEGAFZLI-XMMPIXPASA-N 475.677 7.216 30 1 JKEF N#Cc1ccc(-c2cccc3nn4cc(-c5ccccc5)c(-c5ccc(C6(N)CCC6)cc5)nc4c23)cc1 143447537 QQHQIJHUVZCTNF-UHFFFAOYSA-N 491.598 7.093 30 1 JKEF CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCCCC 157812103 JWCYAXPQYDKVQD-WJOKGBTCSA-N 452.852 11.310 30 1 JKEF C=C1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2[C@@H]1C 238730917 SFEUTIOWNUGQMZ-CONCJZQLSA-N 468.766 8.596 30 1 JKEF C=C(C)[C@@H](Cc1cc(OC)c(C)cc1O)C(=O)[C@H]1[C@]2(C)CCC[C@]2(C)[C@@]12C[C@H](O)C(C)(C)O2 238763319 WXEWJAGTBBUBRR-RRBYOKHSSA-N 456.623 5.138 30 1 JKEF CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C\[C@@H]3[C@H](CC[C@@]2(C)O1)C3(C)C 257565744 VJQQQMJLGGRJCG-GMPCMNBUSA-N 462.718 7.983 30 1 JKEF endogenous,in-man CCCCCCCCS(=O)(=O)Nc1ccc(C(=O)c2ccc(CCCC)cc2)cc1C(=O)O 473167325 HPQLAILIYABCJI-UHFFFAOYSA-N 473.635 6.061 30 1 JKEF Cc1nn(-c2cccc(Cl)c2)c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587889293 XKXCSSFBPQVSER-UHFFFAOYSA-N 483.786 5.400 30 1 JKEF CC(C)(C)OC(=O)n1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc(Cl)c21 587890099 PHDYOECYVGNURZ-UHFFFAOYSA-N 492.790 5.490 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)c([C@@H](CCO)c2ccccc2)c1 587902104 JWEYEBWDASPQPJ-NDEPHWFRSA-N 483.007 6.842 30 1 JKEF CCCSc1nc(C)c([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1C#N 962924217 WNBCDZQCRAWMGP-IGKIAQTJSA-N 489.597 5.124 30 1 JKEF CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1 1857758226 OLTOKYDMDAPWFC-RUZDIDTESA-N 453.538 5.046 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]2CC[C@@H]([C@@H](C)[C@@H](O)CCC(C)C)[C@]21C 2356409621 NRRMFNHBHDWZNM-MURFRGMJSA-N 456.667 5.885 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C(=O)O)[C@@H](CC[C@H]4[C@@]5(C)[C@H](CO)CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356433347 HNQFXRQBVKRLFF-SLXCDMGCSA-N 486.693 6.012 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@@H]3c3ccoc3)[C@]12C 2356730148 KNOGSODQMVSFAW-GLHVJKKZSA-N 464.602 5.808 30 1 JKEF CCCCCCCCCCCCC(=O)N[C@H](CO)[C@@H](O)[C@@H](O)CCCCCCCCCC 2356800210 PVJJFAPLVSFRJF-CMTIAEDTSA-N 457.740 6.027 30 1 JKEF CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)/C=N\O)n2Cc1ccc(Cl)cc1 1533487 ZDQYPEKXSXAFLC-RHANQZHGSA-N 471.110 8.386 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(CO)CC[C@@]21C 13338984 CWCIIDUCIPKOCX-LMRPVRFTSA-N 486.693 5.385 30 1 JKEF in-man C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(C)c(Cl)c2)[C@@H](C#N)[C@H]1c1ccco1 19825338 WOYRHHPDPNGQSE-JTSKRJEESA-N 483.977 5.252 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 20595327 RQFIYVXBYWMMMQ-CDTNILJOSA-N 498.557 5.526 30 1 JKEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(Cc4ccccc4)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188890 HMRDIUPRZAHDHF-UTEIWQJVSA-N 462.678 5.682 30 1 JKEF O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCC2)c1 36215325 HXCJZIBJTFITNI-QCKNELIISA-N 479.502 5.979 30 1 JKEF O/C(=N\c1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12)c1ccccc1 49070441 VSWCOBIDKGRDKM-UHFFFAOYSA-N 459.513 5.020 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(F)cc1 49112460 SEFFBWPLJDIEFM-YNHSGCSHSA-N 488.621 5.248 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@H](Cc1ccco1)C1CCCCC1 58502195 CKSSNYFGADMUAC-YVAKIUAWSA-N 457.014 7.857 30 1 JKEF O=C(Nc1cccc(Cl)c1)O/N=C(\C1CCCCC1)[C@H](Cc1ccncc1)C1CCCCC1 58627057 VPMATNJKSOVSRN-XQEYTZQTSA-N 468.041 7.659 30 1 JKEF O=C(/C(=C\c1ccc(O)cc1)S(=O)(=O)Cc1ccc(F)cc1)c1ccc(Br)cc1 64531946 ARHROKVNYIOCOG-FYJGNVAPSA-N 475.335 5.133 30 1 JKEF CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)O)s2)cc1 66066134 SUNRTAGYXNHFIQ-UHFFFAOYSA-N 467.657 5.429 30 1 JKEF N#Cc1cccc(-c2csc(NCc3ccc(C(=O)NCCOc4ccccc4)cc3)n2)c1 82195801 JYQGLWDJOVAKBB-UHFFFAOYSA-N 454.555 5.103 30 1 JKEF COCCOc1ccccc1[C@@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1 96176563 JETNCPDWJPFRLD-XMMPIXPASA-N 461.514 5.097 30 1 JKEF Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@@H]3c3ccccc3OCCO)cc2)cs1 96176609 UPFFCXMBZIQYLA-DEOSSOPVSA-N 477.582 5.220 30 1 JKEF C=CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 103190153 RNELXBQCRYKNMM-ABODYXKQSA-N 496.776 7.734 30 1 JKEF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@H]2c1ccc(C)cc1 104112529 FVFMURHFGDZIDE-GOGFSQNOSA-N 451.563 5.324 30 1 JKEF CCCCCCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1 148368779 ADKZEGGKCWTVKB-DEOSSOPVSA-N 453.675 7.011 30 1 JKEF CC(C)(C)C(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2C=C[C@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]12 253633141 FGGUJGRQLODPLU-VTIVEPMJSA-N 456.648 5.655 30 1 JKEF CC(=O)O[C@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)[C@H]3CC[C@H]2C1(C)C 255200721 BPPPHUNQHQJHQW-OQPQQZGUSA-N 482.749 7.775 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)[C@H](C(=O)O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255276792 WLCHQSHZHFLMJH-UFOKHIBISA-N 486.693 6.010 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 261185706 XIJUDLQHNIMDGG-FAOJOLMRSA-N 484.765 7.566 30 1 JKEF C=C(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1 299857330 NBLRISMPFJBPGB-NWGRYQRGSA-N 452.591 5.385 30 1 JKEF CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(CO)C/C(=C\CC(C)C)C(=O)O1 299869244 UIZGGLNYSWRCAR-MZXOZGJISA-N 480.730 7.442 30 1 JKEF C#CCC1(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CCCCC1 586877447 AFJLADJEVXBLGW-UHFFFAOYSA-N 461.509 5.608 30 1 JKEF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(C#N)cc(Br)c2[nH]1 587072238 PJULVZWBMJGPTG-XNBYKLKKSA-N 461.190 6.870 30 1 JKEF C=CCc1cccc2nc(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)[nH]c12 587237907 QYXGRIIUNCVETR-UHFFFAOYSA-N 479.580 5.836 30 1 JKEF CCCc1c(O)ccc2c1O[C@](C)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2=O 587459697 FMJXLYACMBYEFW-ZDUSSCGKSA-N 488.293 6.172 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)/C=C/c2ccccc2)(C(F)(F)F)N1 587701956 DCSMFVMYBSQQMZ-KTNZYGIESA-N 456.277 5.553 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2ccc(F)cc2)N1 587737002 VIHZWDJUKGJZSG-DMZKTXOQSA-N 457.322 5.128 30 1 JKEF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc(C#N)cc1 587742835 UFZPXWJQXMIXOK-SGANQWHYSA-N 481.365 5.671 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2ncc(Br)cc2c1 587895302 FEFZZGMUFPMCGA-UHFFFAOYSA-N 466.137 5.154 30 1 JKEF CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(C#Cc2cc(Cl)ccc2OC)c1C(F)(F)F 587915653 YKNMNLGBTVRRAM-UHFFFAOYSA-N 493.312 6.755 30 1 JKEF COc1cc(OCc2csc(-c3ccc(C#N)cc3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 653669363 QUXPXDNVAYJRGA-UHFFFAOYSA-N 493.548 6.034 30 1 JKEF COc1cc2c(cc1OC)[C@](c1ccc(Br)cc1)(c1ccc(C#N)cc1)N(C)[C@@H](C)C2 962622124 JFYNUARJENGADZ-MRDQGFSESA-N 477.402 5.506 30 1 JKEF CCN(CC)c1ccc2cc([C@@]3(C)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c(=O)oc2c1 963194639 NSSLKDZEIYQRGI-QCENPCRXSA-N 477.608 6.026 30 1 JKEF CCC[C@@H](C)CC[C@H](CC)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CC)[C@H]3CC[C@]12CC 2356339927 BVBKKWIBSAGAKU-SAMHUFAMSA-N 456.755 8.128 30 1 JKEF C[C@@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356407464 ZQTCNCRNSHEBBU-GRCXLERZSA-N 470.694 5.738 30 1 JKEF CCCCCCCCCCCCCCCCC=CCCC(Br)=CCCCC(=O)OC 2356621536 FXGNKQAXKAYMNJ-UHFFFAOYSA-N 485.591 9.816 30 1 JKEF CC(=CC(=O)C[C@H](C)C1=CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)C=C[C@]45C[C@@]35C(=O)C[C@@]12C)C(=O)O 2356676237 QNLJNCYUEQRJMP-BUVJFBFCSA-N 476.613 5.416 30 1 JKEF COc1cc(C)c2c(c1)C(=O)C[C@](C)(CC1=C(CC(C)(C)O)C(=O)[C@]3(C)CCC[C@@]3(C)C1)O2 2356785590 AKDRRSCJXVOUNY-KCHLEUMXSA-N 454.607 5.745 30 1 JKEF C=C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(COC(C)=O)[C@H]3CC[C@]12C)C(C)C 2356802953 WPFNJXMBFQKCCG-NMHKKOIASA-N 470.694 6.085 30 1 JKEF Fc1cccc([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1 22926845 VTGZPWMFTWGIQB-LJQANCHMSA-N 450.398 5.026 30 1 JKEF C=C[C@@]1(C)CC[C@](C)(C(C)C)c2c1cc1c3c(c[nH]c23)C[C@@H](COC)NC(=O)[C@H](C(C)C)N1C 31502323 SPQULBFESHXGLU-ZVYOULDASA-N 465.682 5.467 30 1 JKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2OC)c1O 33832194 LZSUTCMOKIJOBI-RDELFYGPSA-N 452.547 5.808 30 1 JKEF COc1ccc([C@H]2CCS/C(=N\c3ccc(CCNc4nc5ccccc5s4)cc3)N2)cc1 38217532 ZWNSUNBUVPBNLO-JOCHJYFZSA-N 474.655 6.415 30 1 JKEF CC(=O)Nc1cccc(NC(=O)c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)c1 40409535 VKNTWAZKCXRNTF-UHFFFAOYSA-N 488.547 5.997 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCC(=O)CCC[C@H](O)CCCC 85913682 DGSKHQZKWNRYHW-GDLZYMKVSA-N 452.808 10.099 30 1 JKEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176518 JEKQGVALYNFGSD-DEOSSOPVSA-N 477.582 5.565 30 1 JKEF CC1(C)C[C@H](O)[C@]2(C)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 100775526 FAIBWMGLHJMWQD-GIBYPFDYSA-N 456.711 6.319 30 1 JKEF endogenous,in-man COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCCCC1)[C@@H]2c1ccc(OC)c(O)c1 104112571 GSSSESAHBGXHAG-FSOPWKSJSA-N 497.588 5.120 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@]42C)OC(=O)CC[C@@]13C 138069132 UJKRXDRUBVRCPX-PPNWLSRHSA-N 456.711 7.241 30 1 JKEF CCCCCCCCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1c1ccccc1C(F)(F)F 169714272 IFUBWOPKHUVWAA-IFMALSPDSA-N 467.528 6.230 30 1 JKEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(\C)CCC[C@@]1(C)O[C@@H](C(C)(C)O)CC1=O 211803225 OLSVQUVPVVOGCZ-FVXHQIOQSA-N 472.622 5.161 30 1 JKEF C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(=O)/C=C/c1ccccc1)CC(C)=CCCC(C)=CCC[C@@]2(C)O 254224221 OIPLHPLXYLYNND-IAPBQSCDSA-N 464.602 5.707 30 1 JKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587092192 SNPMRBXKNSSSDZ-UHFFFAOYSA-N 498.358 5.976 30 1 JKEF CCCCCCCCCCCC[C@H]1Cc2c1nc1c(oc3ccccc31)c2-c1cccc(OC)c1 587367454 QZDDZIACDJGPSA-DEOSSOPVSA-N 469.669 9.607 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1ccc3c(c1)CCC3)([C@@H](C)n1c(C#N)nc3ccccc31)CC2=O 587479364 YXYWVHGHPXZUOZ-KKIUXKEOSA-N 491.591 6.177 30 1 JKEF CC(C)=CCC/C(C)=C/COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587881395 WVFAAZIXIWCSLP-FYJGNVAPSA-N 498.450 6.588 30 1 JKEF COc1cccc(/C=C/c2cc(C(=O)O)c3cc(C#Cc4cc(Cl)ccc4OC)ccc3n2)c1 587909089 PYEFWMPFMRCNSV-YRNVUSSQSA-N 469.924 6.174 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2c(Cl)c(Cl)cnc2[nH]1 587958144 AXKQXFIMNOBAQQ-KTKRTIGZSA-N 480.568 10.015 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CCC5)CC[C@@]43C)[C@@H]1CC=C2C(=O)Cn1cncn1 653753013 GGBIBGQUAMWSLR-APJCQQALSA-N 463.622 5.058 30 1 JKEF CCCCCCCOc1ccc([C@]2(c3ccnc(C)c3)c3cc(OC)ccc3CCN2C(C)C)cc1 962095535 UXQLXPYMPBBYLV-YTTGMZPUSA-N 486.700 7.306 30 1 JKEF Cc1cc2c(cc1F)[C@](C[C@](C)(O)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)F)NCC2 962143811 JGEIXZHMHIXGGM-QWHCGFSZSA-N 459.299 5.011 30 1 JKEF CC(C)[C@]1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)NCCc2cc(-c3ccccc3)ccc21 962668958 YZFAKSNMBLABLS-SSEXGKCCSA-N 453.435 5.698 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499.654 6.993 30 1 JKEF O=C(C#C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1 587354909 OXKADAAVEKZBHG-DGPALRBDSA-N 462.476 5.672 30 1 JKEF CCCCCCCS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587606388 HOKZMDHMEJQCLY-IGKIAQTJSA-N 480.582 5.839 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2cccc(C(F)(F)F)c2)(C(F)(F)F)N1 587711615 LIDFQGVTJBFGQB-YPMLDQLKSA-N 498.236 6.172 30 1 JKEF CC(C)(C)c1cc(Br)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877432 KCHCPJNWWMZCSA-UHFFFAOYSA-N 487.652 6.417 30 1 JKEF Cc1c(F)ccc2c1[C@@](CB1OC(C)(C)C(C)(C)O1)(c1ccc(N3CCCC3)cc1)NCC2 962376807 QTAMVUFYSYNULZ-HHHXNRCGSA-N 450.407 5.216 30 1 JKEF O=C(/C=C/c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1O 1857612658 REQZKLNNKXMMAK-NTEUORMPSA-N 478.633 5.018 30 1 JKEF C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(C(C)(C)C)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12 1857760609 LKGCKOBXWZJESV-SCGKLEBSSA-N 466.574 5.059 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC([C@@]34CC[C@@H]5C[C@@H]6CC[C@@H]7[C@H](CO)CC[C@H](C3)[C@]67[C@@]5(C)N4)=CC(C)=C2C1 2356406234 QUDFXDJPOZPWHQ-RLLSBPAGSA-N 475.761 7.351 30 1 JKEF C=C(C)[C@@H](O)Cc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O 2356454127 ZQNYCNPKIMNNGO-XCZPVHLTSA-N 476.613 6.301 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(COC(C)=O)CCC[C@]43C)[C@H]12 2356463151 QPCBCIDCYSLRID-RYQTVDMSSA-N 498.748 7.662 30 1 JKEF C[C@H](C[C@H](O)C(C)(C)C=O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356704811 JIOQMDNOGDRMMS-MZXLPJPYSA-N 456.711 6.773 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C 2356766340 XKDQIZLYDBYWGU-BGBFVIEISA-N 456.711 7.400 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)C=CC(=O)C(C)(C)O)[C@@]4(C)CC[C@@H]32)C1 2356807441 XTMVHQSXMHCTEB-CBUHTFPPSA-N 472.666 5.144 30 1 JKEF C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 2356856773 SDIAMIOOCVHOIA-UGYHAUAHSA-N 492.766 7.628 30 1 JKEF COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H](C)N(C)C 13492815 LQJFAOUCESCUCC-GPAKFWEMSA-N 467.932 5.096 30 1 JKEF N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1O[C@H](C(=O)O)c1ccccc1C(F)(F)F 13558036 HRPHGGDUHPKFGM-QFIPXVFZSA-N 471.387 5.089 30 1 JKEF CCCCc1ccc(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc1 13821416 XVNOSGFCQKRTAU-UHFFFAOYSA-N 471.029 6.384 30 1 JKEF N#CN/C(=N/c1ccc(Cl)cc1Cl)N[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 25976086 CMYKFXHXERJCER-GOSISDBHSA-N 468.175 5.586 30 1 JKEF COc1c(O)cc2c(c1C)C(=O)C=C1[C@@]3(C)CC[C@@]4(C)CC(=O)[C@H](C)C[C@H]4[C@@]3(C)CC[C@]12C 40380586 NNCQRNXEJJHZRF-VKWRXLKKSA-N 450.619 6.311 30 1 JKEF Fc1cc(-c2nnc3n2N/C(=N/c2cc(Cl)c(Cl)cc2Cl)CS3)c(Cl)cc1Cl 40872335 ZKMVHACLMKTPEI-UHFFFAOYSA-N 497.597 6.731 30 1 JKEF C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)COC(=O)/C=C/c1ccc(O)cc1 40878990 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963204603 MMGRXPYJHRFZBT-BHYZAODMSA-N 490.578 6.286 30 1 JKEF CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C 1772619050 CAUSMDRUAXICDC-UHFFFAOYSA-N 484.283 5.444 30 1 JKEF CCCCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1 1857543079 ATQDEGXITFOUNU-UHFFFAOYSA-N 451.382 6.324 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@](C)(O)CC=CC(C)(C)O)CC[C@@]32C)[C@]1(C)CCCC(=O)O 2356497715 WZAKFPBPCOYVLH-NRSIXOGFSA-N 488.753 7.151 30 1 JKEF C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@@H]2C(=C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)[C@]1(C)CCC(=O)OC 2356532204 UCRMFRXIRGKEPT-RGWIYFDISA-N 470.738 7.654 30 1 JKEF CC1(C)C=C[C@H]2C(=C3C(=O)c4ccccc4C4=C3C(=O)CC(C)(C)O4)C(=O)c3ccccc3[C@@H]2O1 2356667623 YBAJJHLESJRHSB-DCFHFQCYSA-N 466.533 5.577 30 1 JKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(C)C 2356693060 WCVBLXFGDKTIII-PWUVNDEGSA-N 454.739 7.904 30 1 JKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356712317 YXSNMSCMEXMDCO-ITNPSRLUSA-N 482.793 9.152 30 1 JKEF Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(/N=C3\C(=O)N(CN(C)C)c4ccccc43)n2)cc1 1658385 BPHSRFLQQCYMJJ-FSRJSHLRSA-N 481.987 5.759 30 1 JKEF COc1cc(S(=O)(=O)Nc2ccc(-c3csc(/N=C\c4ccccc4)n3)cc2)ccc1Cl 5579451 LSIKWRWKBBATLB-QFEZKATASA-N 484.002 6.024 30 1 JKEF N#Cc1cccc(NC(=O)Nc2ccccc2[C@@H](O)CN2CCC(Cc3ccc(F)cc3)CC2)c1 13475806 RAJQVVGUPOWQBU-MHZLTWQESA-N 472.564 5.329 30 1 JKEF CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)CN/C(=N\C(C)C)NC(C)C)cc1 13832714 FEXLZEOYKDNLKR-UHFFFAOYSA-O 491.725 6.895 30 1 JKEF C[C@@H](C(=O)O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1CC=O 40393547 YPKRARJQXKJFEX-DIEYUIMASA-N 458.727 7.768 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](O)C[C@H]5O)[C@@H]12 42850762 ZTOJWRKUTVFORP-KOQKRDFYSA-N 458.727 5.966 30 1 JKEF Cc1ccc2c(c1)N[C@H](c1ccccc1SC(F)(F)F)C1=C(CC3(CCCC3)CC1=O)N2 43022136 RJHHBWPHDDZAHU-HSZRJFAPSA-N 458.549 7.363 30 1 JKEF CCCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 43598519 RESIQOGPQPAPSL-XMMPIXPASA-N 470.606 6.592 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)[C@H]4C[C@]3(C)[C@@H](C[C@]21C)O4 95619181 NGWKGSCSHDHHAJ-AVGOIVGWSA-N 484.677 5.400 30 1 JKEF endogenous,in-man CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C(F)(F)F)c1[C@H]2c1cc(F)ccc1OC(F)(F)F 95872427 GXTCLDMNHCXDON-ZDUSSCGKSA-N 463.353 5.667 30 1 JKEF CC(=O)/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 100782960 HPOMATRGLHSHPK-KTSWSLTJSA-N 462.674 7.294 30 1 JKEF endogenous,in-man C=C1/C(=C/C=C2/CCC[C@]3(C)C([C@H](C)C/C=C(/F)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@@H]1O 101272865 FZMQVDVAIZHXGZ-VVMUEKNNSA-N 492.697 6.098 30 1 JKEF N#Cc1c(Cl)c(Cl)c2c(C(=O)c3ccc(Cl)cc3)c3n(c(=N)c2c1Cl)CCCN3 102826572 OVFHETBMZBYXPB-UHFFFAOYSA-N 466.155 5.653 30 1 JKEF CC(C)[C@H](C(=O)OC1CSC(C#N)(c2ccc(Cl)cc2)SC1)c1ccc(Cl)cc1 103166809 JPUBYHXSEQFYCY-FUHYEJFZSA-N 466.455 6.501 30 1 JKEF CCC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CCC)CCC 195479216 BPBYYECXVKGXOI-MJXUZWQSSA-N 452.755 7.201 30 1 JKEF C/C(=C\C(=O)C[C@@H](C)[C@]1(C)CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC=C21)C(=O)O 255203178 CQTHQCHQGAZGNF-KFXNMWINSA-N 468.678 6.499 30 1 JKEF CCCCCCCCCCCCCCCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990722 FUERBVBATZSSTI-UHFFFAOYSA-N 457.658 8.786 30 1 JKEF N#Cc1cc2nc(-c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)cc3)CC4)[nH]c2cc1C#N 587075375 HZHSHILSIIOMID-BOPFTXTBSA-N 457.924 6.662 30 1 JKEF CCCCCCCCOc1cc2nc([C@H](C)Cn3cc([N+](=O)[O-])cn3)[nH]c2cc1Br 587277155 PUXZDBMETSABRN-OAHLLOKOSA-N 478.391 5.973 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529116 JHSAZWDPEYIAEJ-OVKPYLPJSA-N 458.642 6.801 30 1 JKEF C=C[C@@](C)(/C=C/c1ccc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)CCC=C(C)C 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Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2[C@@H](c1ccccc1)c1cc2ccccc2oc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c4cc(C)co4)CC[C@@]1(C)[C@H]3[C@H]2O 2356551753 QJJNTXHBJAJNEK-KKEXZORASA-N 496.644 5.313 30 1 JKEF CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]12C 2356584089 SKYIWOGZYIRINV-HYQUOTAXSA-N 483.737 6.578 30 1 JKEF C=C1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]23C)C1(C)C 2356759217 SFPUEIBAFNRBBA-GTVXHPKISA-N 452.723 8.429 30 1 JKEF CC(C)c1ccc(-c2csc(COc3ccc([C@@H](O/N=C/C(=O)O)C4CCCCC4)cc3)n2)cc1 13557829 UTFRKCHZGFOPGF-ZZYREXKBSA-N 492.641 7.221 30 1 JKEF CC(C)(C)COc1cc(C(C)(C)C)ccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1 29411235 GXXQDDFJMVCDDI-UHFFFAOYSA-N 491.723 5.356 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@H](C#CC(O)(CC)CC)OC)C[C@@H](O)C[C@@H]1O 38791837 GUSFLJALBCPIGE-WSCYWCSUSA-N 470.694 5.333 30 1 JKEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc(C#N)cc2)C1 82158556 UHPUIEQHNMWOHZ-WOJBJXKFSA-N 488.035 5.974 30 1 JKEF CCCCCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCCC1=O 84687477 VURGSMUHTNQAOC-QHCPKHFHSA-N 478.674 5.151 30 1 JKEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1C(=O)N(C)C 96176599 LNTGENICCGDFJU-QHCPKHFHSA-N 474.582 5.242 30 1 JKEF CCO/N=C(\CC)C1=C(O)C[C@H](c2ccc([C@H]3CC(=O)C(/C(CC)=N/OCC)=C(O)C3)cc2)CC1=O 101968175 HZUHSUSNQSTCOI-UWODVPRWSA-N 496.604 5.809 30 1 JKEF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N/O)C4=C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919704 COBBFRLUFXAKIH-BJJBGMPLSA-N 495.726 6.656 30 1 JKEF CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccncn4)c3C#N)c(Cl)c2)CC(C)(C)N1 169341999 LPAQHTONNYBCEB-UHFFFAOYSA-N 490.007 5.500 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@H]2C4=C(CCC(C)(C)C4)C(=O)C[C@]23C)C1(C)C 238768895 CZKGQRJLWZNARM-FGIDWSADSA-N 468.722 7.673 30 1 JKEF CCCCCCCCCCCCCCCC/C(C)=C\Cc1cc(OC)c(C)c(C)c1OC(C)=O 238785980 JACGZFDJBGVEDW-LVWGJNHUSA-N 472.754 9.598 30 1 JKEF C=C(CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 255280722 XLLQGXVTYVFTNU-ISXRFMFVSA-N 456.755 7.530 30 1 JKEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(C(F)(F)C(F)(F)C(F)(F)F)CC2=O 587462741 RVDQPXQRHADTIX-SFHVURJKSA-N 450.350 6.038 30 1 JKEF 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CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 2356738982 QTQDQJJKVBLPOP-NIXOQPINSA-N 452.679 7.528 30 1 JKEF C[C@@H]1C(=NO)C[C@H](O)[C@H]2[C@@]3(C)CC[C@]4(C)[C@@H]5CC(C)(C)CC[C@@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C 2356849003 PKOSEYTWPJOEAU-PQICJJQISA-N 457.743 7.689 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)C[C@H](CCO)[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C 2356865987 WDMMLSXPBZJYJM-FJZBXRGRSA-N 451.695 5.986 30 1 JKEF C=C1C2=CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC 3978105 CUJHOPQCBJBWQL-FRXKJDLSSA-N 452.547 5.127 30 3 JKEF in-vitro C=CCNc1nc(NCC=C)nc(N2CCC(NC[C@@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 13650737 XBYPJJQIYFPUCD-RUZDIDTESA-N 493.675 5.129 30 1 JKEF O=C1C[C@](CCc2ccccc2)(c2ccccc2)OC(O)=C1Sc1ccccc1C1CCCCC1 13766577 OYJXRRFUNWGGFY-WJOKGBTCSA-N 484.661 8.071 30 1 JKEF CCCCCCCCCCCc1csc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)n1 14262569 NDOYGWQZBSVXBB-UHFFFAOYSA-N 457.728 9.107 30 1 JKEF CCOC(=O)c1ccc(CO/N=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(Cl)cc2)cc1 28474379 VABNWZFICPZHNK-STBIYBPSSA-N 489.959 6.354 30 1 JKEF COc1cccc([C@@H]2c3c(ncn(-c4ccccc4C#N)c3=N)Oc3ccc4ccccc4c32)c1 38142914 WUIBKVXBDOIOFE-VWLOTQADSA-N 456.505 5.671 30 1 JKEF CC(C)C1=CC2=CC=C3[C@@](C)(COC(=O)c4ccc(O)c(O)c4)CCC[C@]3(C)C2=C(O)C1=O 38658035 UNVAVUJKWGNUOH-SXOMAYOGSA-N 450.531 5.295 30 1 JKEF biogenic,in-vitro C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(COC(C)=O)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O 38791806 LFWSFOXGOIITEX-HWDYNJMHSA-N 458.683 6.277 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1 40565112 SLCVPQFPKAWZAD-SANMLTNESA-N 488.469 6.035 30 1 JKEF N#CC(CCSC(=S)N1CCN(c2cccc(Cl)c2)CC1)(c1ccccc1)c1ccccc1 40567005 PYVGTNHVCRLDHE-UHFFFAOYSA-N 492.113 6.380 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2cccc(O)c2)N1 43470107 HYMJUDVNYRRYOK-XTEPFMGCSA-N 476.771 7.474 30 1 JKEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(C)cc3)nc2-c2ccc(C#N)cc2)C1 82158574 YBMLTHNMPFYADM-FGZHOGPDSA-N 467.617 5.629 30 1 JKEF CC1(C)C(=O)C(O)=C[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 95587414 HEZACSIEMQFQGI-DUSJHGMNSA-N 465.678 6.424 30 1 JKEF C[C@@H]1/C(=N/Nc2nc3ccccc3s2)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 103173864 IQGRZYOJFCNENG-WYWPJXIQSA-N 481.452 7.483 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC(C)C 103544549 VJRCIYUURMBCEF-LIQNCBOJSA-N 475.585 6.247 30 1 JKEF O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1ccsc1C(=O)O 114002366 VNDUHYWEWRRBFJ-UHFFFAOYSA-N 479.329 5.821 30 1 JKEF COc1cc2c3c(c1)O[C@@](c1ccc(CC#N)s1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587452155 QSTNSPKVFYNCKG-SBUREZEXSA-N 456.350 5.821 30 1 JKEF N#CCC[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548202 SYPUOHGHWRPPLT-REWPJTCUSA-N 450.288 5.316 30 1 JKEF CCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625972 OMKFDXPTNRLFDN-UHFFFAOYSA-N 469.303 7.068 30 1 JKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OCCC 587798778 ZGDBMEICICYQJH-WNSKOXEYSA-N 462.403 6.128 30 1 JKEF C=CCN(C)C(=O)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)C(C)(C)C)c(C)c2)n1CC 653791421 WSUWBVIBKSZOHR-AREMUKBSSA-N 468.682 5.966 30 1 JKEF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]2(CCc1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1 963097120 FIVWJWNIMUYDSM-QYBDOPJKSA-N 479.439 6.557 30 1 JKEF Cc1cc(-c2ccc(Oc3nc(Nc4ccc(C#N)cc4)nc4ccsc34)cc2)ccc1C#N 1857560244 PZXRDIXMQAHRRB-UHFFFAOYSA-N 459.534 6.946 30 1 JKEF C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1 1857763435 HOGIKXYFVQAOBJ-ZDUSSCGKSA-N 452.297 6.079 30 1 JKEF CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC=Cc1ccc(O)cc1 2356454125 ZOFPRQJBCAHQCG-UHFFFAOYSA-N 470.738 9.547 30 1 JKEF CC(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 2356504927 KMCRGXMZSJGANR-OQKNDOHDSA-N 456.711 7.544 30 1 JKEF C=C1[C@H]2C[C@H](O)C3=C4[C@H](O)C[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CC[C@H]3[C@]2(C)CC[C@H]1O 2356798920 SZQFDIHSCUXAIC-HGHJUGDNSA-N 458.727 6.277 30 1 JKEF C=CCOc1c(Br)cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1OCC 9601376 VPWVSFRKFGSBIT-OAQYLSRUSA-N 472.379 5.954 30 1 JKEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1 13525703 UEJZUSCGOOMJMF-AREMUKBSSA-N 490.648 5.180 30 1 JKEF COc1ccc(OC)c(C(=O)/C=C/c2ccc3c(c2)-c2[nH]c4ccc(C(C)(C)C)cc4c2CC(=O)N3)c1 28966830 GIHIMUDPNCAWHD-KPKJPENVSA-N 494.591 6.540 30 1 JKEF CN1CCN(Cc2ccccc2-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)CC1 29046443 FJNYEBCXQFBYTD-UHFFFAOYSA-N 478.625 5.807 30 1 JKEF COc1ccc(Nc2nc(N/N=C\c3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 33618953 XSARNYCSTUROHB-QFEZKATASA-N 490.911 5.375 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)[C@H](C)CO 33833165 OKILVWSNJYSCMZ-IGIKESJTSA-N 454.739 7.596 30 1 JKEF CCCCCCCC(=O)OC[C@H]1OC(=O)N(c2ccccc2C(=O)OC)[C@@H]1CCCc1ccccc1 44032102 OPJCHBJNSBYVPW-CLJLJLNGSA-N 495.616 6.094 30 1 JKEF O=C(/C(=C\c1ccccc1OCc1ccccc1)SCc1ccc(F)cc1)c1ccc(Cl)cc1 64531949 TUWGYUYDAWASLR-MTDXEUNCSA-N 489.011 8.215 30 1 JKEF CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)OCC)s2)cc1 66066578 AXOLRCIOEXAHNJ-UHFFFAOYSA-N 495.711 5.908 30 1 JKEF N#CCCN(CCC#N)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1F 82151540 SINHJVGJFPUABN-UHFFFAOYSA-N 496.468 5.183 30 1 JKEF Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)/C=C/c4ccccc4)c3)ccc21 84742375 FLQOLAXHXPYXHL-GTLAIDDRSA-N 456.545 6.880 30 1 JKEF COc1cccc(COc2ccc3cc(C(=O)/C=C/c4ccc5c(c4)OCO5)c(=O)oc3c2)c1 96937784 CWOUBUVMRIYQPK-WEVVVXLNSA-N 456.450 5.005 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 101931900 YFQVUQLPQKMMJK-SHHVBRIYSA-N 475.585 6.167 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)[C@@H](O)C#CCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 102194367 BXFICNZRUGMDBE-KWNKPGOASA-N 484.721 5.459 30 1 JKEF CCOC(=O)c1sc2c(c1C#CCO[C@@H](c1cccs1)c1cccnc1Cl)CCC2 103259555 GKBLVEBSZSOHCQ-HXUWFJFHSA-N 458.004 5.681 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCC 136838428 RCHPMILYLQAKSH-UUWRZZSWSA-N 478.934 13.365 30 1 JKEF CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2c(Cl)cccc2Cl)[nH]1 169721511 RLESIGPTCBJCNF-KTKRTIGZSA-N 465.509 8.662 30 1 JKEF C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C 238734610 QFVFCBZDUKVXLR-BDYSMQCGSA-N 482.705 7.826 30 1 JKEF CCOc1ccc(Nc2c(C)c(N[C@H]3CC[C@H](NCC(C)C)CC3)c(C#N)c3ccnn23)cc1 299811060 RAYFRVFCXYSZSL-MEMLXQNLSA-N 460.626 5.625 30 1 JKEF CCCCCCCCCCC[C@@H]1C(=O)C(OC)=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1=O 587440209 BFAICVSXKNTNRW-CJYOKPGZSA-N 468.590 5.401 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCc3ccccc3C#N)c2)N1 587734786 TVEQWILXZQGKRY-MYYSRTQBSA-N 451.339 5.662 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)cc1OC(F)(F)F 587892063 XHXTVPIXXJYLME-UHFFFAOYSA-N 481.095 5.365 30 1 JKEF CC1(C)OB(c2cccc(OCc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)c2)OC1(C)C 653909289 ZDSOAVMDFGIKBN-UHFFFAOYSA-N 471.284 5.771 30 1 JKEF COc1cccc(CC[C@]2(c3ccccc3C#N)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1 962642676 UWVFPDJWQJINTB-BFGHFXMOSA-N 499.658 6.190 30 1 JKEF CC1(C)OB(c2cc([C@@]3(C4CC4)c4ccsc4CCN3Cc3ccco3)ccc2Cl)OC1(C)C 962703426 BSHMMNWSLHPSJK-MHZLTWQESA-N 495.881 6.006 30 1 JKEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356450292 NVZHTXBVXJVJTP-LJQANCHMSA-N 459.634 5.624 30 1 JKEF C[C@@H]1C(=O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@@]3(C)CC[C@]21C 2356522253 AQKDBFWJOPNOKZ-MRCVKDCOSA-N 450.619 6.071 30 1 JKEF CC1=C[C@H](C)CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C=CCC1 2356573664 WDTVRLZSWNFOOH-DLYVTQIRSA-N 498.667 5.683 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(C)=O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)[C@H](O)[C@@H](O)C[C@@]34C)[C@H]12 2356589712 PSAGZAKKBRJWQF-ROVJRSNFSA-N 486.737 5.536 30 1 JKEF C=C(C)[C@H](O)CCC(=C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H]2C[C@@H](OC(C)=O)CC[C@]21C 2356651981 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CC(=O)O[C@H]1C[C@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@]23CC[C@]([C@H](C)CCCC(C)C)(O[C@@]12C)O3 39183200 ZZVFELKCOKHBRK-GQFSTAKUSA-N 470.650 5.916 30 1 JKEF C[C@@](C#N)(COc1cc(F)c(F)cc1C(F)(F)F)NC(=O)c1ccc(C(F)(F)F)cc1 44146185 PDCIYDRRBIKKKC-QGZVFWFLSA-N 452.301 5.093 30 1 JKEF CN1C2=C([C@@H](c3ccc(Br)cc3)Oc3ccccc32)[C@@H](c2ccc(C#N)cc2)n2ncnc21 45256510 LRJDBZGHSHPPKN-ILBGXUMGSA-N 496.368 5.496 30 1 JKEF COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)c(OC)c2)cc1 45386157 UUFZIXSXJAXEOK-CIAFOILYSA-N 494.540 5.170 30 1 JKEF CCCCCCCCCCCCCCC[C@H]1CC(=O)NCCCNCCCCNCCCN1 53297596 NKUXWPLJVSOWSO-MHZLTWQESA-N 466.799 5.685 30 1 JKEF biogenic,in-vitro C=C(C)/C=C/c1ccc2[nH]cc(C3=C(OC)C(=O)C(c4c[nH]c5ccccc45)=C(OC)C3=O)c2c1 85741827 CTZVPYADWNUQLM-MDZDMXLPSA-N 464.521 5.806 30 1 JKEF C=C1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 95620015 JLWXUZXYUMVXPU-KDYNKMQASA-N 458.727 5.968 30 1 JKEF endogenous,in-man 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C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 40936334 UYHJZNYMEHLZCM-ZLYZMSFYSA-N 461.690 7.082 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)OC)[C@@H](O)C[C@@H]5O[C@H](C[C@]12C)[C@]31C[C@]541)C(C)C 43871982 ZACJGBOXIXVNST-WYANDTGISA-N 498.748 6.555 30 1 JKEF Cc1cc(CNC(=O)[C@H](CC2CCCCC2)Nc2ccc(C#N)c3ccccc23)c(C(F)(F)F)o1 45193183 IDYCXSXLXVFANF-DEOSSOPVSA-N 483.534 6.699 30 1 JKEF COc1ccc(/C=N/OC[C@H](CN2CCCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 45298945 IVZPMNSHGZWKFR-CSLYNHGHSA-N 480.605 5.079 30 1 JKEF Cc1ccc(S(=O)(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)c2ccc(Br)cc2)cc1 64564456 CFGGALYGAGMFBC-XQNSMLJCSA-N 484.415 5.521 30 1 JKEF C#C[C@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCC/C=C/[C@@H](O)C#C 72142286 ZEWIWYQCBPUQNR-JIHXWXSTSA-N 468.766 8.445 30 1 JKEF in-vitro CCCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 73224172 RTXGTUWRJFXBLJ-UHFFFAOYSA-N 496.655 5.163 30 1 JKEF Clc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Br)cc3)n2)cc1 84670411 DMOAZMLHQDVKCZ-UQQQWYQISA-N 473.787 5.334 30 1 JKEF Cc1ccc(OCCCN(Cc2ccc(-c3ccccc3)cc2)Cc2ccc(/C=C/C(=O)NO)o2)cc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c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NC[C@@H]2CCCO2)c(C)c1 299827957 QNAMAJJMURKLDR-QFIPXVFZSA-N 456.546 5.323 30 1 JKEF CCCCCCCCN(CCCCCCCC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12 299837300 PWRVSGDQKAPCHS-SANMLTNESA-N 488.204 9.492 30 1 JKEF CCCCCCCCOc1cc2nc([C@H](C)SCc3ccccc3)[nH]c2cc1Br 586962887 IRCQXIYPTXJYMC-SFHVURJKSA-N 475.496 8.059 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 586978828 JKWHZLREKCIOTR-UHFFFAOYSA-N 493.756 5.068 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2cc3cn[nH]c3cc2[nH]1 586978844 KMNNUUAFMYYUHX-UHFFFAOYSA-N 465.742 5.968 30 1 JKEF C[C@H](C#N)c1cccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587340725 VRMNULVEHXIFRI-INZXOOGWSA-N 463.508 6.461 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)O2 587380341 DIFVVUMKQLKGFJ-SECBINFHSA-N 477.245 5.353 30 1 JKEF C[C@H]1COC2=C1C(=O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c2ccc2c1CCCC2(C)C 587530518 CVXLJPDNWUATGQ-NMEJYPJZSA-N 468.593 6.000 30 1 JKEF N#CCC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548200 SYPUOHGHWRPPLT-NZQKXSOJSA-N 450.288 5.316 30 1 JKEF Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(Cl)cc1 587551819 KGSCWENQNYSDDL-LSYYVWMOSA-N 484.939 6.224 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602633 IXJSYXGDFLCKQJ-XKKSFSQTSA-N 498.619 6.625 30 1 JKEF CCCCCCCCCc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)N[C@@H]1CCCCC1=O 587650661 QAWIYEVZBPIPKE-OAQYLSRUSA-N 460.640 5.106 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(F)cc2)(C(F)(F)C(F)(F)F)N1 587708828 FBEWDERSCZNOCR-XTZNXHDOSA-N 498.236 5.927 30 1 JKEF Cc1c(Br)cc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877200 YCYBZTYRDULRIQ-UHFFFAOYSA-N 490.022 5.537 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]45C[C@]35CC[C@@]12C)[C@H](C)CO 685935365 ONNNLYSDSXGHFE-NEGYNKLUSA-N 456.755 7.387 30 1 JKEF biogenic,in-vitro CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2cccc(C#N)c2)(c2cccc(CN3CCOCC3)c2)N1 962949562 PSEVIYHISMYASG-MXBOTTGLSA-N 476.624 5.088 30 1 JKEF C[C@]1(c2cc(Br)c(F)cc2F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963185359 FDTVLKNCSXAOFR-BJKOFHAPSA-N 453.330 6.114 30 1 JKEF C=C1CC[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CC[C@@H](C(C)C)C4=CC[C@]32C)[C@@H]2O[C@@H](c3ccc(O)cc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c4ccc(Br)cc43)C2=O)[C@@H](C)C1 2356863069 UPKMLOKGYHFXLY-DOTOQJQBSA-N 481.394 5.991 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)C#CCCCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 3806480 LZGFBUOYACLMKX-HTPMONNOSA-N 482.749 6.878 30 1 JKEF Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3COc3ccc(C#N)cc3)ccc21 14955809 MHQZUNDWZPCXIJ-UHFFFAOYSA-N 480.955 5.554 30 1 JKEF CCCCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C 36349971 WHYDGYMWIGMGGL-UHFFFAOYSA-N 456.679 7.485 30 1 JKEF CC(/C=C/C#C/C=C/C=C(\C)C(=O)N[C@@H](C)CO)=C\[C@@H](C)[C@@H](O)/C(C)=C/[C@@H](C)CCc1ccccc1 39146329 QPEDHRUJCSVRGT-XZTMJTCKSA-N 489.700 5.704 30 1 JKEF CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O 49872166 WUVPXYNLBRCQBZ-UHFFFAOYSA-N 474.726 9.305 30 1 JKEF COc1ccccc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 64475174 KZXKAJYUSHZPLW-HYARGMPZSA-N 461.366 5.841 30 1 JKEF Cc1ccc(CS/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 64503957 REIYRZFPYRCLHP-SSDVNMTOSA-N 486.908 6.761 30 1 JKEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2Cl)c1O 66112190 PVUKBHQGUQHJRE-OWOJBTEDSA-N 450.499 5.709 30 1 JKEF N#Cc1ccc(-c2nc(NCc3ccccc3)ncc2C(=O)NCc2ccccc2Cl)cc1 82158871 QMACMQFHECKXMZ-UHFFFAOYSA-N 453.933 5.211 30 1 JKEF O=C(/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1 89455017 SJZMHYWRMFTKSW-GGWOSOGESA-N 486.432 5.310 30 1 JKEF C#CC(C)(C)C[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)n(C(C)C)c3)cc2)C(=O)O1 96178587 AQHGZXDBUOQKOU-BNHRFMORSA-N 496.651 6.945 30 1 JKEF C=C(Cn1cc(C(=O)c2ccc(CC)cc2)c(=O)c2ccccc21)Nc1ccc(OC)c(OC)c1 101414643 YJOYUGPZXFOEET-UHFFFAOYSA-N 468.553 5.438 30 1 JKEF Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCNc3ccnc4cc(Cl)ccc34)cc2)o1 103233466 MYPKJWMAZFRFMK-BJMVGYQFSA-N 459.933 5.528 30 1 JKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 104072805 FGXVZMVSBVLKHE-HSBRJCCXSA-N 458.511 5.154 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCCCCCCCC 169622620 DUGSPWQKDGAHKB-ZWXJPIIXSA-N 450.880 12.441 30 1 JKEF CC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C 206928690 XASPZQGKHBHDNY-UHFFFAOYSA-N 454.530 5.813 30 1 JKEF C=C(C)c1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)nc(N2CCOCC2)n1 220520173 NZQDZMBWHLVRCS-UHFFFAOYSA-N 482.506 5.593 30 1 JKEF O=C1C[C@@H](c2c(Cl)ccc(-c3ccccc3)c2Cl)CC(O)=C1Sc1ccccc1Cl 473127186 UYUVKPZATFLTAW-HNNXBMFYSA-N 475.824 8.322 30 1 JKEF O=C1CCCC2=C1[C@H]([C@@H]1C(=O)CCc3c1nc1cccc4c1c3-c1ccccc1C4=O)c1ccccc1O2 587209714 SNUZYFYCPJALSI-VEEOACQBSA-N 497.550 6.228 30 1 JKEF COc1ccc([C@H](C#N)[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(Cl)c1 587328545 VALFJWAEPIXXCB-OPHFCASCSA-N 451.881 5.618 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C(=O)OC(C)(C)C)c3cc(C(F)(F)F)c(C#N)cc13)O2 587383519 SKOYXTNSZRXIAM-NRFANRHFSA-N 485.462 5.912 30 1 JKEF CCCCCCCCCCC[C@@H]1C(=O)C(OC)=CC(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587404047 UDXSYPLLPLYNKN-NFQMXDRXSA-N 455.595 5.500 30 1 JKEF N#Cc1ccccc1[C@@]1(c2cccnc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551127 DKMCFSOBQMQXMF-NVQXNPDNSA-N 454.869 5.218 30 1 JKEF CC1CCN(CCc2c(-c3ccc(F)cc3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1 587625708 MLKNYFSVMBXVDY-UHFFFAOYSA-N 472.448 7.286 30 1 JKEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(COCC(F)(F)C(F)F)c1 587867591 AILYBNYWQDXMPC-UHFFFAOYSA-N 491.363 5.078 30 1 JKEF COc1c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12 587888102 HWIKETQIWQCFBW-UHFFFAOYSA-N 478.173 5.023 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)cc1Br 587891429 DFZPRMMNDUFNAV-UHFFFAOYSA-N 481.095 5.365 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(F)cc(Br)cc2c1 587896451 UPXJIVARORTGSO-UHFFFAOYSA-N 466.137 5.154 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(-n2cc(C=O)c(C34CC5CC(CC(C5)C3)C4)n2)c1 587905029 IFGWOUFOMDCJGW-UHFFFAOYSA-N 471.000 6.214 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(OC(F)(F)F)cc2[nH]1 587962986 MGKOTFKFEDQEBY-LSIJGYGBSA-N 476.583 7.398 30 1 JKEF COc1ccc2c(c1OC)[C@@](c1ccccc1)(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)N(C)[C@H](C)C2 962574106 SSSXIDZAWSXMTJ-ROTAYESASA-N 499.460 5.171 30 1 JKEF CC(C)c1nn(C)c2c1[C@@](CCc1cccc(Br)c1)(c1cccc(C#N)c1)NCC2 962919580 PYIOMKNPMCTQAL-RUZDIDTESA-N 463.423 5.200 30 1 JKEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccnc(C(F)(F)C(F)(F)F)c2)N1 963191143 YPXKGZOUQSUVNN-JSGCOSHPSA-N 474.735 5.096 30 1 JKEF C#CCN[C@@H]1CCc2c(OCCc3cc(NC(=O)c4ccc(F)cc4)ccc3Cl)cccc21 1857578796 LEOWBCDREDGHDL-RUZDIDTESA-N 462.952 5.563 30 1 JKEF C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C[C@H](Sc1nccs1)C1=CCOC1=O 1857653273 MVJKCIVNJMHHJB-UHVLPWTOSA-N 489.703 6.017 30 1 JKEF C=C1[C@H]2CC[C@]3(O)[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@H]1OC(=O)C=Cc1ccccc1 2356463624 GZKHYVJXWLTZOY-ASXPLTJQSA-N 464.602 5.390 30 1 JKEF CC1=CC[C@H](C(C)=CC=CC(C)=C2C(=O)C[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]23C)OC1=O 2356788848 COPZPEBXOWUYBL-VFDMRWNMSA-N 466.662 6.260 30 1 JKEF C=C(C(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356867305 WQEZWRYDIACQGV-VRTGPUMWSA-N 484.721 6.659 30 1 JKEF O=C1C=Cc2ccccc2/C1=C/C=C1/C=Cc2c(Br)cc(Br)c(O)c2N1 8034723 WSSMQPRGEWEVIR-CNZBEHSASA-N 471.148 5.919 30 3 JKEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCCC(F)(F)F)c(C#N)c2)s1 38147468 YSUGLFGDXCQUIO-UHFFFAOYSA-N 461.465 5.401 30 1 JKEF CCCCCCCC(=O)OC[C@H]1OC(=O)N(c2ccccc2C(=O)OC)[C@@H]1CC1CCCCC1 43531731 OSQHMXUMVAWQCK-DNQXCXABSA-N 473.610 6.041 30 1 JKEF N#CCc1c(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 45337924 PMJATBMXBOJZTA-LUQKVYGDSA-N 465.384 5.831 30 1 JKEF C[C@@H](Oc1cccc(Cl)c1)C(=O)O/N=C1\CCCCCCCCCCC(=O)OCCC1 59051881 VOPFBSKNHWWWHL-RDGSSBOTSA-N 451.991 6.245 30 1 JKEF Nc1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-] 64503591 CTCKHYGSCIOPJJ-CIAFOILYSA-N 452.463 5.172 30 1 JKEF COc1cc(OC)c(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)c(OC)c1 64531844 YMINDWURGXULBP-BUVRLJJBSA-N 454.975 6.690 30 1 JKEF CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2cccc(CC#N)c2)cc1 84690920 YKFPCEFKWQQNQH-UHFFFAOYSA-N 498.623 6.494 30 1 JKEF CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCCO3 84709678 HCUUPAPWGLXBOJ-UHFFFAOYSA-N 462.610 6.042 30 1 JKEF CCCCCCCCCC(=O)O[C@H]1c2cc(C)c(O)c(OC)c2C(=O)c2c1cc(O)c(O)c2OC 85864920 LOLBIWPYWYOJKT-VWLOTQADSA-N 486.561 5.447 30 1 JKEF COCCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2cscn2)cc1 96176772 JXWILVTZWAMEHV-VWLOTQADSA-N 492.597 5.351 30 1 JKEF C/C(=N\Nc1nc2ccc(C(F)(F)F)cc2s1)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 96272568 SVEXCHQKKAOHBD-YPXUMCKCSA-N 479.867 6.763 30 1 JKEF O=C(/C=C/c1ccc(/C=N/Cc2ccccc2)cc1)c1cccc2c1C(=O)c1ccccc1C2=O 103237459 PBFSODTWVDRFLS-YDACGGCMSA-N 455.513 5.977 30 1 JKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 104088244 FUIHPXMFNPVPIS-OOTABYPPSA-N 491.531 6.158 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc2ccccc2c2ccc3ccccc3c12 169339472 CMXVCEQYFXYASF-MGBGTMOVSA-N 483.740 9.422 30 1 JKEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1Cc1c2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990644 MRRWRONNTBGWTL-JCJUXTPUSA-N 489.615 6.697 30 1 JKEF CCOc1ccccc1[C@](N)(c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(F)(F)F 587093343 STWFBDNADPKDRJ-INIZCTEOSA-N 471.323 5.764 30 1 JKEF Fc1c(Br)cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1F 587110748 JLCMLRYAJLVOJL-UHFFFAOYSA-N 473.161 6.426 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ccc(Cl)nc3F)[nH]c2cc1Br 587177788 ZRIGPHQBTFWBOC-UHFFFAOYSA-N 454.771 6.919 30 1 JKEF N#CC[C@]1(c2cc3cc(Br)ccc3o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324251 PXKSFABNDNTWEW-ILBGXUMGSA-N 492.300 6.208 30 1 JKEF Cc1c(C(=O)O)oc2c(Cl)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886125 CWBIEKYVCORAGX-UHFFFAOYSA-N 450.705 5.110 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1NC(=O)OC(C)(C)C 587917583 NCRPCJYIEPVSGW-UHFFFAOYSA-N 483.733 5.700 30 1 JKEF COc1ccccc1NC/C(C(=O)/C=C/c1ccc(N(C)C)cc1)=C(O)\C=C\c1ccc(N(C)C)cc1 653727946 VTOWIAIAHUCISG-JVDJZDOCSA-N 497.639 6.047 30 1 JKEF CCOC(=O)CCCCCC[C@@]1(c2ccc(C#N)cc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962616541 BGGCBXGEAOKBFY-ONOMSOESSA-N 478.633 5.599 30 1 JKEF COc1ccc2c(c1OC)[C@]1(C=CC(=Nc3ccc(N(C)C)cc3)c3ccccc31)N(C)[C@@H](C)C2 962617326 CGLLLGANWWHATD-WENCNXQZSA-N 467.613 5.580 30 1 JKEF Cc1ccc(/C=C2\CN(C(=S)NC(=O)c3ccccc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 1857586010 ZSDPFVYEIWAQKK-ZZZAPRPPSA-N 466.606 5.370 30 1 JKEF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@H]1[C@H](C=C(O)C(=O)C1(CC=C(C)C)CC=C(C)C)O2 2356474043 AKLDKFYBKRXREP-LADGPHEKSA-N 466.574 5.890 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](OC(C)=O)[C@H](C)[C@@H]1CC3)C(C)C 2356481510 RNXCGPIFSGPWOB-FMIXSLFMSA-N 454.739 8.516 30 1 JKEF COC(=O)C(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356483881 BJEOOTAJBFPONF-RDXYZPRUSA-N 482.705 6.875 30 1 JKEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4C[C@@H](O)[C@@]3(C2)[C@@H]1OC(=O)C=Cc1ccccc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c1c(c(C)c(O)c3c1O[C@@H](c1ccccc1)CC3=O)O2 13376822 NJQFCQXFOHVYQJ-UXHICEINSA-N 488.580 6.323 30 1 JKEF biogenic,in-vitro C=CCNc1nc(NCC=C)nc(N2CCC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 13650766 DQPLILWRZAFGHQ-UHFFFAOYSA-N 492.574 5.121 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N(Cc1ccccc1)Cc1ccccc1 27436773 XJGWADQSTGWSKW-AHIBKSTKSA-N 496.695 6.130 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)SCCCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791818 WYCQGEUSAIKRHH-GEJQTTJQSA-N 476.767 6.580 30 1 JKEF CCOc1ccc(NC(=O)N(Cc2ccccc2)C[C@@H](C#N)[C@H](O)c2ccccc2Cl)cc1 40566086 GORQWYFCZBIIOC-NLFFAJNJSA-N 463.965 5.646 30 1 JKEF COc1cc(C)c2c(c1)C=C[C@](C)(CC(=O)/C=C(\C)CCC[C@H](C)[C@@H](O)C(=O)C=C(C)C)O2 40836089 RZQBKMMXGXKNQY-MWZNCMNUSA-N 454.607 5.776 30 1 JKEF N#Cc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1 40874644 XQETYKLTMQHLLJ-UHFFFAOYSA-N 481.290 6.771 30 1 JKEF FC(F)(F)Cc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F 43569383 YZGUHJRFXKSOTL-UHFFFAOYSA-N 495.172 7.534 30 1 JKEF C[C@H](NC(=O)C(C)(C)Nc1cc2ccccc2cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 45283653 ZLUIJMJNGMMQKT-CCLHPLFOSA-N 497.042 6.482 30 1 JKEF COc1ccc(/C(=C\c2ccc(OC)c(F)c2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 45384982 CBMOMEMTMFGSPY-UDWIEESQSA-N 452.478 5.292 30 1 JKEF CCCCCCCCCCCCCCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 69058522 ZXJHZVUNEDHKQZ-UHFFFAOYSA-N 462.763 8.671 30 1 JKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c(C)[nH]c5c(C(F)(F)F)cccc45)[C@H]3C[C@H]12 82053029 IAUQREXETZWNDZ-YUPYUMOFSA-N 474.567 5.941 30 1 JKEF C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)CO 82104542 AZPOACUDFJKUHJ-PNEVXBJMSA-N 456.711 6.631 30 1 JKEF CN(C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(C#N)cc1)C1CCCCC1 82154869 DWGIQYJMRIDDPQ-UHFFFAOYSA-N 459.981 5.685 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C\[C@H](C)C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 95558721 CPBTWJBTBMLMJQ-AKHCDKHLSA-N 456.711 6.507 30 1 JKEF C[C@@H](O[C@H]1CN2C(=O)[C@H](O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 101331955 QPXHKYIKGXEZLU-HIHXGAFUSA-N 491.403 5.069 30 1 JKEF FC(F)(F)c1cc(/N=N/c2c(-c3ccc(Cl)cc3)n[nH]c2C(F)(F)F)cc(C(F)(F)F)c1 169724831 ZWPDQYNOPRFFFD-OWWNRXNESA-N 486.725 8.202 30 1 JKEF C[C@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(F)(F)F 217940966 ONZGGZVXEGIWTB-ZANVPECISA-N 459.312 5.459 30 1 JKEF CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(Cl)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 254153347 YLBMPGPOVSIENS-WMQCGOIMSA-N 489.140 7.720 30 1 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BELBTILZAXDXSJ-HWTLPYPISA-N 454.695 6.839 30 1 JKEF C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@@]43C)[C@H]2[C@]1(C)O 2356346843 ZXRXQOHNSRCNHE-UFDUZERYSA-N 486.693 5.383 30 1 JKEF CCCCCCCC[C@H](CC[C@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N)C1CCCCC1 2356356385 ARDNWKYZQFLONF-VWNXMTODSA-N 473.706 6.017 30 1 JKEF C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O 2356399837 HZCCGGOBXSVZRJ-IQZXDNJRSA-N 470.694 5.811 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C(=O)OC)[C@@H](CC[C@H]4[C@@]5(C)C=CC(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356456624 LLYBGTUXMYGPLE-UFHZGLHMSA-N 482.705 6.746 30 1 JKEF CC(=O)O[C@H](CCC(C)=CCCC(C)=CCC1=CC(=O)C(C)=CC1=O)[C@@](C)(O)CCC=C(C)C 2356461014 RYFPLEWULNMWTG-WDYNHAJCSA-N 470.650 6.283 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC(=O)C(=C(C)C=CC=C(C)[C@H](O)CC=C(C)C)[C@]3(C)CC[C@H]2C1(C)C 2356482312 JQQLGYJOHJVUFP-KVBHRSIISA-N 496.732 7.286 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)C[C@H](O)C=C(C)C)[C@]3(C)CC[C@@]23C[C@@]13CCC(=O)O 2356528131 RCKUZNFZKNSVNT-FYCAQZTQSA-N 456.711 7.400 30 1 JKEF CCCCCCCCCCCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356552732 AGWFXWWNJHQGIB-KYJUHHDHSA-N 478.846 10.836 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@H]([C@H](C)CC(=O)C=C(C)C(=O)O)CC[C@@]23C)[C@]1(C)CCC(=O)O 2356627076 VDFXHRRIXKJKEP-ZYTZCMHMSA-N 484.677 6.839 30 1 JKEF CC(=O)O[C@@H](C=C(C)CCC[C@@H](C)C(=O)C=CC(C)(C)O)CC(C)=CCc1cc(O)cc(C)c1O 2356629019 OPIYXSQJCDQUME-RLWLMLJZSA-N 486.649 5.866 30 1 JKEF C=C(CCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356669707 LDAFGKHVHWCWKL-LQFBAPBTSA-N 454.739 8.350 30 1 JKEF Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N 13151869 QTVFNUICLHWCHG-NRFANRHFSA-N 490.386 5.155 30 3 JKEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@H](c1ccc(O)c(OC)c1)[C@H](C(C)(C)C=C)O3 13370126 CWRYPPNSJYPYHC-ZEQKJWHPSA-N 492.568 6.073 30 1 JKEF biogenic Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)n1 13586348 SCJWBYXWZGMQHS-CQSZACIVSA-N 490.926 5.925 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H]4O[C@@]45[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]35C)[C@@H]2C1 13834924 OLTNLTKMLUQZFO-XNRJDYMISA-N 468.678 6.429 30 1 JKEF CCCCCCCCCCCCn1nnc(CS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)n1 14277118 LORAOORNIXSREL-UHFFFAOYSA-N 491.746 6.783 30 1 JKEF N#Cc1cc(Sc2nc3ccccc3s2)ccc1NC(=O)c1cc(Cl)cc(Cl)c1O 26568776 DJZXQHHJDRODAL-UHFFFAOYSA-N 472.378 6.584 30 1 JKEF COc1ccc(C(=O)n2c(C)c(Cc3cccc(OCC#N)c3)c3cc(OC(F)(F)F)ccc32)cc1 28476974 XZAJIYHJMAFTGB-UHFFFAOYSA-N 494.469 6.039 30 1 JKEF N#Cc1ccccc1-c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 36286992 WDHBXSBNUQDWLT-UHFFFAOYSA-N 479.574 6.411 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCCC(O)(CCC)CCC)C[C@@H](O)C[C@@H]1O 38791865 ZAIVFGVDYRYODM-IXDWRQDTSA-N 486.781 7.655 30 1 JKEF CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H]([C@H](C)c2ccccc2)N1 42890028 XXFCDSBFWQIIMF-XDIPAPSNSA-N 460.772 7.419 30 1 JKEF CCCCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(O)n3)cc2)CC1 43640858 SSMJVIDPXPUXJL-UHFFFAOYSA-N 484.729 7.041 30 1 JKEF CCCCCCCCCCCCOC(=O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccsc1 43860719 AQKNCLUXQGAGGO-UHFFFAOYSA-N 471.638 8.216 30 1 JKEF C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)OC1C2CC3CC(C2)CC1C3 72175094 CECSFCKUXJBSMW-AYESTRNZSA-N 451.651 5.269 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCCC1)[C@@H]2c1ccc(OC)cc1 82231141 WNGOLBNGTYWUIP-GYQJWXQKSA-N 481.589 5.415 30 1 JKEF O=C(c1ccccc1)[C@H](c1ccccc1)[n+]1ccn(-c2ccc(-c3cc4ccccc4o3)cc2)c1 84596985 KTLOCZMPRHSNLF-PMERELPUSA-N 455.537 6.650 30 1 JKEF CCCCCCCCC/C=C/c1cc2c(cc1O)[C@]1(C#N)CCC3(OCCO3)C3=CO[C@H](C2)[C@@H]31 96916997 PFLMIJVQKGEBJN-VRQJLPFJSA-N 463.618 6.299 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1cccc(O)c1)=C1\C(=O)O[C@@H](CO)C1=O 101515531 SJQLNZBCIVLZCU-IUKMQXEJSA-N 473.654 5.704 30 1 JKEF C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(CO)CC[C@H](O)CC1=C[C@@H]3OC(C)=O)C(C)C 136380011 TXXKXLPOCNWTSE-NRRVXKNZSA-N 470.694 5.845 30 1 JKEF CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 136482319 RJUQCBIBXYNAMX-AUYISRGKSA-N 461.558 5.104 30 1 JKEF CCCCCC/C=C\CCCCCCCC(=O)OCc1ccc2c(c1)C=C/C(=C/Cl)CO2 140806512 CNHXBDOGHGXADW-DTHGZVRUSA-N 459.070 8.515 30 1 JKEF COCC1=CC[C@](C)(C/C=C/C(C)(C)OC)[C@@H](/C=C/OC(=O)C=C(C)C)[C@H](CC(C)=O)C1=O 142719272 YDZFPWNHZGWHRB-PJCWREKFSA-N 460.611 5.144 30 1 JKEF CCCCCCCCCCCCCCC[C@H](C)C[C@H](C)CCCCCCCCCCCC 218785872 NDWPXXJKVQVOTD-ZWXJPIIXSA-N 450.880 12.441 30 1 JKEF CC[C@@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@]4(OC)C[C@H](C)OC(=O)[C@@H]4[C@H]3C2=CO1 238762869 WRMZZWDEIVOQIO-XMOBKNECSA-N 474.981 5.108 30 1 JKEF O=C1C[C@H](c2c(Cl)ccc(NC3CCOCC3)c2Cl)CC(O)=C1Sc1ccccc1Cl 263620312 CJPAFXZVJQAZMQ-CYBMUJFWSA-N 498.859 7.246 30 1 JKEF in-vitro CCCCCCCCS(=O)(=O)Nc1cc(C(=O)c2ccc(CCCC)cc2)ccc1C(=O)O 473165265 AVPCYXHEIARZRO-UHFFFAOYSA-N 473.635 6.061 30 1 JKEF N#CCc1ccc([C@]2(c3ccccc3F)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587339765 ZMXMZVCBMUEMEG-BDYUSTAISA-N 473.500 6.101 30 1 JKEF CCCCCCN[C@H](CC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884972 SPIXHVIZBVPTIP-RUZDIDTESA-N 459.461 6.325 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C(=O)O)c2ccccc2)c(Br)c1 587899957 HXCGZJMBTMAENI-JOCHJYFZSA-N 471.734 5.716 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1 587906619 NXXHMYJXLPTKBX-UHFFFAOYSA-N 483.998 8.513 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(Br)cnc2[nH]1 587957769 UBGNDBLSRGIJNK-MDZDMXLPSA-N 490.574 9.471 30 1 JKEF C/C(=N\Nc1ccc(C)cc1)c1cc2c(C)cc(=O)oc2c(/C(C)=N/Nc2ccc(C)cc2)c1O 653805763 HRFJTCHXYJHWLY-CZYCKNNWSA-N 468.557 6.096 30 1 JKEF CCOC(=O)[C@@]1(CC#N)CCN(Cc2ccccc2)C[C@@]12NCCc1cccc(-c3ccccc3)c12 962666884 SZYLPOYGKOOYSO-JSOSNVBQSA-N 479.624 5.064 30 1 JKEF C[C@@]1(c2ccc(OCC#N)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963029466 YWVAMTZUOAKZLF-RBJSKKJNSA-N 499.954 5.139 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cn(-c2ccccc2)nc1-c1ccncc1 963196851 ROLUQDDPIMNYTJ-VEEOACQBSA-N 467.576 6.147 30 1 JKEF C=C[C@H](C[C@@H]1c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 963915831 QFAHTYWTGFKUKB-VAMGGRTRSA-N 474.598 5.142 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1 1772596299 SMSIQLAGVMCTRR-SANMLTNESA-N 461.627 6.319 30 1 JKEF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\OCc4ccc(F)cc4)[C@@](C)(CC[C@@H]21)C3 1857559040 ZBDSFJOIHKNKDK-CORHXNOQSA-N 469.641 7.064 30 1 JKEF O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(Cl)c(Cl)c3)no2)cc1 1857564382 YCGMEZVEVRPJRQ-AWNIVKPZSA-N 450.321 7.124 30 1 JKEF CCCCCCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2 1857773957 UFURIGNQERHVKG-YADARESESA-N 478.595 5.496 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@H](O)[C@@H](O)C[C@@]34C)[C@H]12 2356378850 BHOYLWIIJSSSSI-NMQCSKHQSA-N 488.709 5.033 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 2356394465 AEOLYECMHDBTLT-BPAFCHBPSA-N 454.651 6.397 30 1 JKEF C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356417643 HRDICSRHUYHWAD-NFLOSDJPSA-N 492.747 9.293 30 1 JKEF C=CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@H]4[C@H](C(=C)C)CC[C@@]4(C)CC[C@@]23C)C1(C)C 2356490085 WFIAPDCVMHHJMZ-ULGBNNIXSA-N 480.777 8.762 30 1 JKEF CCCCCCCCC[C@@H]1O[C@@H](CCC(C)=CCOc2ccc3ccc(=O)oc3c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l)CCC=CC[C@H](O)Cc1ccc(O)cc1 2356790715 FWYQGDUBCNUKQZ-NUKCWJJBSA-N 475.069 7.015 30 1 JKEF C=C(C)[C@@H](C/C=C(\C)CC/C=C(/C)CC/C=C(\C)CO)CC/C(=C/CCc1ccoc1)C(=O)O 13412261 MLPQORAIFSUXOF-KOCDJVKTSA-N 468.678 7.977 30 1 JKEF [N-]=[N+]=Nc1ccc(I)c(-c2cc(Cc3ccncc3)cc3cccnc23)c1 13814060 RRZPTOSQHPPYDA-UHFFFAOYSA-N 463.282 6.434 30 1 JKEF CC(C)c1ccccc1SC1=C(O)O[C@](CCCC(=O)N2CCNCC2)(c2ccccc2)CC1=O 27855796 KJQYXYWDDCUFQN-NDEPHWFRSA-N 494.657 5.116 30 1 JKEF CC(C)c1ncc(COCCCCC#N)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28567954 HSJXUSKLGYDMBS-UHFFFAOYSA-N 463.422 5.518 30 1 JKEF N#Cc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2 40424104 WBTDTFWGLBPIRB-UHFFFAOYSA-N 453.606 5.012 30 1 JKEF Cc1cccc(NC(=O)COc2ccc(Cl)cc2[C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)c1 82055621 FDDTYQBEDOIXSE-SANMLTNESA-N 490.987 6.207 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Br)c(O)c(OC)c1 103543787 JOOSWDVFVMFAOO-ZIUHWEMISA-N 498.373 5.538 30 1 JKEF O=C(CCCCCCCCCCCCCCCCc1ccc2c(c1)OCO2)C1=C(O)CCCC1=O 169349653 XNXCGXUXGAPGNC-UHFFFAOYSA-N 484.677 7.944 30 1 JKEF CC1=C2CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O[C@H]2c2ccccc2C1=O 238760718 KFBZFQORAYIMGH-QCBIVOAOSA-N 452.723 9.249 30 1 JKEF C/C(=C\CC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 257399958 CTZUXTNMDDRMNB-IQEBLIMMSA-N 468.678 6.931 30 1 JKEF endogenous,in-man C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586911414 XYOHHIYETOBMHZ-SANMLTNESA-N 459.615 6.489 30 1 JKEF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(Cl)cc(C#N)cc6[nH]5)cc4)nc(O)c23)C1 587037486 FNLIYPSZHGQIBG-ZDUSSCGKSA-N 486.000 6.647 30 1 JKEF CCCCCCCCCCCCC[C@H]1C(=O)C(OC)=CC(=O)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587441864 JHOIFVWOQHASDR-DDFCPOBKSA-N 496.644 6.181 30 1 JKEF COc1cc(-c2ccc(C#N)cc2)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587729968 DMTGMYVHTSFOQP-BSEYFRJRSA-N 451.339 5.759 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C1/Nc3ccccc3C1=O)Nc1ccccc12 587798292 ZRCGLVIFGZYZHC-HVTPJTEJSA-N 476.349 5.312 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCN2C1CCN(C(=O)OC(C)(C)C)CC1 587908664 FXJUALVTZIXZII-UHFFFAOYSA-N 467.009 5.510 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587963186 PZZOIOQSZRZTON-VMQAFWMYSA-N 497.005 6.913 30 1 JKEF COC(=O)c1ccc2nc(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)[nH]c2n1 587964650 FLGMJFPILOQCFS-HFBHMUNESA-N 451.611 5.681 30 1 JKEF CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)cn(C(=O)N(C)C)c2cc1OCC 653823226 JVTFRDPBZUQQMG-UHFFFAOYSA-N 488.625 5.626 30 1 JKEF COc1cc2c(cc1OC)[C@]1(/C(=C/Nc3ccc(CC#N)cc3)C(=O)c3ccccc31)N(C)[C@@H](C)C2 962619876 HMADTLSZMWNBEZ-PCOOMISASA-N 479.580 5.082 30 1 JKEF COc1cc2c(cc1OC)[C@@](c1ccc(C#N)cc1)(c1ccc(CN3CC=CC3)cc1)N(C)[C@H](C)C2 962643758 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CC(=O)Nc1ccc(-c2nc(Nc3cccc(OCCCCCCCC(=O)NO)c3)ncc2C)cc1 1857771832 CBYLOEZIGZOPGE-UHFFFAOYSA-N 491.592 5.379 30 1 JKEF C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356432872 OVLJSSNTIBYKMY-ZQDGOAEKSA-N 456.667 6.285 30 1 JKEF CCCC=CCCCCCCC=CCCCCCCCCCCCCCCCCCCCC 2356444119 LFEYRTZGCKOXLQ-UHFFFAOYSA-N 460.875 12.671 30 1 JKEF C[C@H]1C=C[C@@H](C(C)(C)O)O[C@@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@]46C=C[C@]3(C)[C@H]12 2356514832 NTIBTSCXXDBBGU-UBQMDXHISA-N 450.663 5.887 30 1 JKEF COC(=O)[C@]12CC=C3[C@@]4(C)CC[C@@H]5C(C)(C)[C@H](C=O)CC[C@@]5(C)[C@@H]4CC[C@]3(C)[C@H]1CC(C)(C)CC2 2356578203 IYOWSLWBXGZNAB-OFVAJFGGSA-N 482.749 7.776 30 1 JKEF COC(=O)[C@]1(C)CC[C@H]2[C@H](C1)[C@]1(C)CC[C@@]3(C)C4=CC(=O)C(O)=C(C)C4=CC(=O)[C@H]3[C@@]1(C)C[C@H]2C 2356687844 CNSWVPJRDQTJHB-VMKNHRDASA-N 480.645 5.901 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](C#CCC(O)(CC)CC)OCC)C[C@@H](O)C[C@@H]1O 14277249 WDIVIMUPISTHIC-RJFDHWIPSA-N 498.748 6.113 30 1 JKEF investigational CCCC[C@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(/C(O)=N/S(C)(=O)=O)cc3OC)c2c1 26488637 HRUKMIPBNQHSEH-SFHVURJKSA-N 499.633 5.117 30 1 JKEF C=C(C)[C@H](O)[C@@H](O)C[C@@H](C)C1=C2C[C@H](O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 26835926 WLNDANGOFVYODW-HEAUZFMISA-N 472.710 5.600 30 1 JKEF Cc1cc(SC2=C(O)O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1N 29254146 KPWMSPNYRINKEG-PMERELPUSA-N 487.665 7.212 30 1 JKEF COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 40918028 XCGREYUCFMHHMU-YRNVUSSQSA-N 462.354 5.699 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34CC[C@H]5C[C@@H]6C[C@@H]7C[C@H](O)[C@@H](O)C[C@@H]7[C@]6(CC3)[C@@]5(C)N4)=CC(C)=C2C1 85550018 MZIMVJUCPNOZPN-RNECRBDFSA-N 491.760 6.464 30 1 JKEF biogenic,in-vitro CCCCCCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccccc1C(=O)O 85889803 DGSWJRBWJVKGMD-KTKRTIGZSA-N 457.699 8.921 30 1 JKEF CCCCCCCCCCCCC[C@H](Cc1cc(OC(C)=O)cc(OC)c1O)OC(C)=O 86040519 OMHIXEBZMDUQSU-HSZRJFAPSA-N 450.616 6.501 30 1 JKEF COc1cc(/C=C/C(=O)/C=C/c2cc(CC=C(C)C)c(O)c(OC)c2)cc(CC=C(C)C)c1O 96928757 AGFUAPYONOPZQE-UTLPMFLDSA-N 462.586 6.428 30 1 JKEF CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](/C=C/c2ccccc2)c2ccccc2)=C(O)O1 100785389 NJTVKFJBIWUCJX-KRXBBPSGSA-N 452.594 7.414 30 1 JKEF CCCCCCCCCCCCCCCCCCSC[C@H](O)[C@@H]1OC(O)=C(OC)C1=O 101504036 KOYMRWNFHRIRIJ-GMAHTHKFSA-N 458.705 6.683 30 1 JKEF CC1=C[C@@H]2[C@@H](C(C)C)C[C@@H]1[C@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(Cl)cc3)C(=O)[C@H]21 101852103 PDQHAJKBOILQIS-YKJOUFHKSA-N 472.054 5.541 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H]1[C@@H]3C(=O)N(Cc4ccccc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c1cc(C)c2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc(C#N)c(N)nc1O2 587341732 ZVFWELJDUKDLAZ-GIGWZHCTSA-N 493.494 5.405 30 1 JKEF O=C(O)/C=C\c1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)s1 587897616 MLOQXGSAHJNKQW-BENRWUELSA-N 470.377 5.530 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C\c3cccc(C)c3)cc(C(=O)O)c2c1 587909144 QXZHIVDFFBGKPF-XFFZJAGNSA-N 453.925 6.474 30 1 JKEF CCCCn1c2ccc(Br)cc2c2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587909472 XJVGCJOUMMZRRQ-UHFFFAOYSA-N 466.806 7.419 30 1 JKEF CCCCCCCCOc1cc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2cc1Br 587969096 YZKYMCHKTRTWGR-YPKPFQOOSA-N 469.423 7.269 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@H]1C(=O)C(OC)=C[C@@]2(NCCc3ccc(F)c(C)c32)C1=O 962296752 HGMUXBROJSLCRS-WGIMSVHUSA-N 493.663 5.962 30 1 JKEF Cc1c(C)c(C)c([C@@]2(CCCC(=O)O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(C)c1C 963190370 NFDGKRGMRBBUFL-BHDXBOSCSA-N 480.652 6.850 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)O[C@H](CO)C1=O 1857624390 YXOQBEDZYUTFGI-RUZDIDTESA-N 473.654 5.704 30 1 JKEF CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@](C)(CC#N)[C@H](C(C)(C)C(=O)CO)CC[C@]54C)[C@H]2[C@H]1OC3 1857652538 LDGOPCGWQIUUNM-VZWNYMRGSA-N 483.737 6.558 30 1 JKEF O=[N+]([O-])c1cccc([C@H](O)[C@H]2CCCC/C2=N\Nc2nc(-c3ccc(Cl)cc3)cs2)c1 2178320174 MLYRQFXMWKHUPB-JQWPXXRLSA-N 456.955 6.063 30 1 JKEF COc1cc(C)c(O)c(CC=C(C)C[C@H](O)C=C(C)CCC[C@H](C)[C@H](O)C(=O)C=C(C)C)c1 2356450317 OPMIANAFVKJUGQ-YBZFOXLFSA-N 458.639 5.598 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356554467 XNZIMRUZBOZIBC-NWQYRNRFSA-N 470.738 7.178 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCC=CCCCCCCCCCCC[C@@H](O)C#CC#CCO 2356605975 XZPARIIPCPBWHJ-JHOUSYSJSA-N 496.776 7.255 30 1 JKEF CN1C(=O)c2ccccc2[C@H](/C(O)=N/CCc2ccc(Cl)cc2)[C@@H]1c1c[nH]c2ccccc12 9559697 BVLPVRVPGSEVML-DQEYMECFSA-N 457.961 5.931 30 1 JKEF COc1ccc(OC)c(C/N=C(\O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)c1 9559757 ZJWKGFWMIZRUOJ-UIOOFZCWSA-N 469.541 5.252 30 1 JKEF C[C@@]12CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC[C@@]43C)[C@H]1C[C@](C)(C(=O)O)CC2 13338955 GSEPOEIKWTXTHS-KXYVKKKBSA-N 486.693 5.385 30 1 JKEF in-man CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](C/C(O)=N/S(C)(=O)=O)c2ccccc2)cc1 13756129 IETLIFYTCVLLRL-HSZRJFAPSA-N 490.629 5.097 30 1 JKEF C=CCOc1ccc(-c2cc3n(Cc4ccccc4)c4c(c(=O)n3n2)CN(C2CCCCC2)C4=O)cc1 13821978 QJXGVUSVHCPUKR-UHFFFAOYSA-N 494.595 5.065 30 1 JKEF C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)OC)[C@]3(C)CC[C@]23C[C@]13CCC(=O)O 14693801 IVXMRCQSVUIHRC-DFYQCKKMSA-N 484.721 7.582 30 1 JKEF endogenous,in-man 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c4ccc(OC)c(OC)c4)Cc4ccco4)[C@@H]3C[C@H]12 504796376 ZMOGVWVUKQZPKM-KNKYBUHFSA-N 479.617 5.613 30 1 JKEF biogenic N#Cc1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc2c1 586949253 RMNPDLOXBIKTCN-UHFFFAOYSA-N 466.522 5.695 30 1 JKEF N#Cc1cc(Br)c2[nH]c(/C=C/c3ccc(-c4ccc(Br)cc4)o3)nc2c1 586998497 LDXPRGXROHVEIP-SOFGYWHQSA-N 469.136 6.390 30 1 JKEF CCCCCCCCOc1cc2nc(-c3sc([C@@H](C)OCC)nc3C)[nH]c2cc1Br 587015056 WLFSQOFQQXTTSG-MRXNPFEDSA-N 494.499 7.594 30 1 JKEF 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C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 38192586 BHBLUKZTORSDHW-SSOMOOFRSA-N 456.711 6.176 30 1 JKEF COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 44406552 AEUOCNAZOMRXEC-CLUCEYDQSA-N 486.737 6.110 30 1 JKEF CC1(C)CN(CCC2CCC(NC(=O)/C=C/c3ccc(F)cc3F)CC2)Cc2ccc(C#N)cc21 45167942 PZDNGEBTJUZROO-XYOKQWHBSA-N 477.599 5.708 30 1 JKEF O/N=C(/CCCCCCCCCCCC/C(=N/O)NCc1ccccc1)NCc1ccccc1 45298361 VTPPBIQOQKJXIM-UHFFFAOYSA-N 466.670 6.823 30 1 JKEF CC(C)N(CCN(C(=O)Nc1cccc(Cl)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1)C(C)C 101604773 GWMONPFDEBTKAQ-PZFKOMAXSA-N 493.095 6.675 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C 101960094 MYIXYHPBBXTKHX-HWOWNXFESA-N 475.585 6.167 30 1 JKEF CCCCCCCCOc1ccc(-c2ccc(C(=O)Nc3ccc(P(=O)(O)O)cc3)cc2)cc1 114302027 WDXSSNLUJMARIU-UHFFFAOYSA-N 481.529 6.148 30 1 JKEF C=C(C[C@H](O)[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](OC(C)=O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C 147394161 ZSNXXOGJKDJFFH-FUERFDGUSA-N 488.709 5.638 30 1 JKEF CCCCCCC[C@H](C/C=C/CCC(=O)N(C)C/C(Cl)=C\[C@@]12O[C@@H]1C=C[C@H](C)C2=O)OC 238758540 PQXQJHLSLBUXTJ-YLHLCLPTSA-N 466.062 5.582 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)O)CC[C@]3(CO)CC[C@]21C 257400741 CWCIIDUCIPKOCX-DTHYFCJYSA-N 486.693 5.385 30 1 JKEF endogenous,in-man O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)N1NC(SCc3cccc4ccccc34)=NC1=N2 473136321 PUYDMJZIVASICY-XMMPIXPASA-N 473.001 6.021 30 1 JKEF Fc1cc(Cl)cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586977062 UFEKGENMGUOZQZ-UHFFFAOYSA-N 478.152 6.884 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)nc2c1 587008324 SPQHBCQZZXRRDL-UHFFFAOYSA-N 455.699 5.287 30 1 JKEF C[C@]1([C@H](C#N)c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542430 XUEGSIAHXILVKT-HCLVMJGWSA-N 450.288 5.182 30 1 JKEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603557 NMKJYXSAMCDRIA-NHYVQRLASA-N 482.576 6.299 30 1 JKEF COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2ccc(F)cc2)cc1 587625452 HVSYNVAVZRTFGY-UHFFFAOYSA-N 453.357 7.687 30 1 JKEF Cc1cc(Cl)cc2c(C#N)c(-c3cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3C)[nH]c12 587626288 FPINEIYIXOBQCS-UHFFFAOYSA-N 469.976 5.874 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2c[nH]c3ccc(Br)cc23)N1 587688124 WJCHJSSSHSPCLE-BIBXISHDSA-N 477.175 5.523 30 1 JKEF CCCCCCCCCCCCCCC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815072 XVPIWXSSUWOMIV-HFZDXXHNSA-N 468.539 8.819 30 1 JKEF O=C(O)/C=C/c1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)o1 587883215 BDOMBRFUCHPYKO-ZRDIBKRKSA-N 454.309 5.062 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccc(S(N)(=O)=O)c2[nH]1 587958268 DJHORRQCHXXXMB-MDZDMXLPSA-N 489.770 7.961 30 1 JKEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12 653709705 NOZOLNDEPSVMIS-NUCRLNSBSA-N 462.637 7.138 30 1 JKEF COc1ccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)cc1 653833205 BSRICBDZFIHXJC-DEDYPNTBSA-N 457.533 6.945 30 1 JKEF O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4cccc(F)n4)C3=O)o2)c1 653918460 BKJAGJUUOUHHDX-WUVPESERSA-N 485.496 5.988 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cn(-c2ccccc2)nc1-c1ccncc1 963196848 ROLUQDDPIMNYTJ-IGYGKHONSA-N 467.576 6.147 30 1 JKEF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccccc1)c1ccc([C@@H](C#N)c2cccs2)cc1 963256822 FYADOTICAFHVKO-LXFBAYGMSA-N 471.025 6.503 30 1 JKEF CNC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@]2(C)CC[C@H]1O 1772615439 BWTZURVUBJKAIX-LEIGURAJSA-N 450.598 5.083 30 1 JKEF N#Cc1c(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)nc(=S)[nH]c1-c1ccccc1 1857634085 ATHIWRYDPMYBPC-UHFFFAOYSA-N 465.494 5.712 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@@]3(CC[C@]12C)[C@@H](O)C[C@H]1[C@H](C)[C@@H](O)CC[C@@]13C)C(C)C 1857644437 KGYPYCAJNSHCHE-ZRBXTNFGSA-N 458.727 6.565 30 1 JKEF 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498.480 5.579 30 1 JKEF O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccc(Cl)cc1Cl)N1C(=N2)Sc2ccccc21 103238765 FVMRQZQAFLSCBI-NRFANRHFSA-N 463.345 6.350 30 1 JKEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Br)cc2Br)C[C@@H]1c1ccccc1 103245146 WNXNXCQQIDWFAS-BEFAXECRSA-N 479.168 5.053 30 1 JKEF CCCCCCCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](OCOC)[C@@](C)(CC[C@@H]21)C3 103269717 DGGPEEYHUQAZIT-BXRDFLNISA-N 476.742 7.682 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F 103544647 ALIYPAKPNDPHBW-WGHLLWIJSA-N 469.940 5.871 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 103895167 JJDRTWZFLBOFOT-IILDOEQHSA-N 451.906 5.444 30 1 JKEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)cc1 104076552 YDBACIWIRNPIEA-WWHGPHDISA-N 451.950 6.201 30 1 JKEF O=[N+]([O-])c1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2cc1F 586976894 RBZNWCNJCCAMIP-UHFFFAOYSA-N 488.704 6.139 30 1 JKEF Cc1cc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2cc1F 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Clc1ncccc1[C@H](OCC#Cc1ccc(I)cc1)c1cccs1 103259564 DQVVAYATDKQBGU-SFHVURJKSA-N 465.743 5.559 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)CO 118937121 OKILVWSNJYSCMZ-AHRGUETASA-N 454.739 7.596 30 1 JKEF endogenous,in-man CCCCCCC[C@H](O)CCCCCCCCCCCCCCCCC(=O)CCCCC 153677814 WVDYNOYQFARZNA-PMERELPUSA-N 452.808 10.099 30 1 JKEF Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5s4)ccc3ncc21 169354023 GYINIIGRLLWYQA-UHFFFAOYSA-N 474.589 6.560 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 255281868 XUDTWJGGQFHXCR-GGSDMKJKSA-N 484.765 7.568 30 1 JKEF CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)/N=C\c1ccc(Cl)cc1Cl 299825457 MGSHNLSWWBDWAE-GJGQSVPPSA-N 468.509 8.601 30 1 JKEF N#Cc1cc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2cc1C(F)(F)F 587153974 HJJOYVRUTFXZEQ-UHFFFAOYSA-N 454.383 5.277 30 1 JKEF CCCCCC/C=C/CCCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12 587274405 VHDUBDDTPKUIMQ-BQYQJAHWSA-N 492.498 8.303 30 1 JKEF CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@]1(c2ccc(N(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587512611 ZSRYBXLPVSBUGK-YDCNWHGSSA-N 474.601 5.136 30 1 JKEF COC1=C(OC)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(CC=C(C)C)=C(C)C1=O 587811188 VUSGHNXCJXKQQP-JCQPUDPBSA-N 464.375 5.078 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)cc1I 587895449 QHQQCZPWMBYKEL-UHFFFAOYSA-N 496.534 5.101 30 1 JKEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)[C@H]3C[C@](C(=O)O)([C@@H]4CC[C@H](C)[C@@H]5CC(=O)C(C)=C5C4)[C@H]3C=C(C)[C@@H]2C1 653721722 CNROXQAJCFNUFX-JPBWESQQSA-N 480.645 6.059 30 1 JKEF N#CCCCCC[C@]1(c2ccccc2I)c2ccc(F)cc2C[C@@H]2CCCN21 963114495 UGCFYCXSNXQHDP-GBXCKJPGSA-N 488.388 6.168 30 1 JKEF N#Cc1c(-c2ccc(F)cc2F)cc(-c2c[nH]c3ccccc23)n2cc(CN3CCCC3)nc12 1772635826 YHRYYSDNZSGLAQ-UHFFFAOYSA-N 453.496 5.895 30 1 JKEF CC(C)c1cc2c(cc1C(=NO)c1ccc(C(F)(F)F)cc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 1772644156 XWONCJSBLHFVOM-XSBVVTFOSA-N 487.562 7.150 30 1 JKEF CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1Cl)C1=CC(=O)c2c(O)ccc(O)c2C1=O 1857576039 OXHJNHRDXOTSPG-VLRJHWBUSA-N 494.927 5.072 30 1 JKEF N#Cc1ccc2c(c1)nc(CCc1ccc(-c3cnc(N)cn3)cc1)n2Cc1ccccc1Cl 1857767138 DPIPCNHZOBNKMJ-UHFFFAOYSA-N 464.960 5.434 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@](C)(CCC(=O)O)[C@@H](C(=C)C)CC3)C(C)C 2356323474 LLMXBZDIOIJCEF-PFHCNBDNSA-N 484.721 8.050 30 1 JKEF COc1cc(CCC(=O)C=CCCc2cc(NC(=N)NC3CCCCC3)c(O)c(OC)c2)ccc1O 2356367418 CMARNNQGMMYOQN-UHFFFAOYSA-N 495.620 5.075 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 2356398447 RUFIUYZREFEXBT-MZAXCIFISA-N 468.722 7.098 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356399776 GTPAIEJTUOCZON-LTTOJBBASA-N 472.754 6.357 30 1 JKEF CC(C)C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)=NO 2356450023 GEJCWKLGRQGZKH-UIZLTKRASA-N 457.743 7.689 30 1 JKEF C=C1[C@H](O)C[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@@]5(C)CC[C@@]43C)[C@H]2[C@H]1C 2356603091 XSIUZEYTOYRGHK-KYUVPSMPSA-N 456.755 7.386 30 1 JKEF CC[C@H](C)C(=O)[C@@]12C(=O)C3=C(OC(C)(C)C=C3)[C@@](C)(C[C@@H](CC=C(C)C)[C@]1(C)CC=C(C)C)C2=O 2356633063 NJJXOWSGSMWPQC-OCUWFWSTSA-N 480.689 7.104 30 1 JKEF CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N 2356677256 MBAZUAFJZIBZEM-AOYPEHQESA-N 493.696 6.150 30 1 JKEF C=C1[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]3(C)CC[C@]12O 2356793906 HPZBDDHCFKNLRL-KZWKHEKUSA-N 458.727 6.421 30 1 JKEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(N2C=C3N=CC(Cc4ccccc4)=C3C2)c1 2356872312 YRMDTIUPXAJRJP-UHFFFAOYSA-N 484.596 5.808 30 1 JKEF COC1=C(C)C2=C(C(=O)C1(C)C)[C@H](C(C)C)c1c(c(C)c(O)c3c1O[C@H](c1ccccc1)CC3=O)O2 13376819 NJQFCQXFOHVYQJ-VQTJNVASSA-N 488.580 6.323 30 1 JKEF biogenic,in-vitro C=CC[C@@]1(Cc2c[nH]c3ccccc23)OC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 13740650 NUMJKLJZURQQJJ-QFIPXVFZSA-N 496.407 6.242 30 1 JKEF CCCCCCCC/C=C1/C[C@](CO)(COC(=O)c2ccc(-c3ccccc3)cc2)OC1=O 34800456 QTSXBXHUMJOMMU-FPDADZIKSA-N 450.575 5.865 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](O)CCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791850 ZZBXTPNYAGYJOS-LKHJSATLSA-N 460.699 5.600 30 1 JKEF COC(=O)[C@@]1(C)C[C@H]2[C@@](C)(CC(C)=C3C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]32C)C[C@@H]1O 38803071 AKILTDMBUDIAST-NQEVMONISA-N 478.629 5.677 30 1 JKEF CCN(CC)CCCCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O 45367345 ONIWMBSARCTFME-MWAVMZGNSA-N 496.695 6.642 30 1 JKEF CCOC(=O)COc1nc(-c2ccc3c(c2)CCCC3)cc(-c2ccc(C(C)C)cc2)c1C#N 48999695 DXIAPUCVTSXHMC-UHFFFAOYSA-N 454.570 6.231 30 1 JKEF Cc1ccc(C(=O)/C=C/c2cc3cc(C(=O)N4CCCCC4)c(=O)oc3c3ccccc23)cc1 73158432 JPOBDDWRDCFLEA-BUHFOSPRSA-N 451.522 5.777 30 1 JKEF CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)cc1Cc1cnc(N)c(CCC(C)C)c1 85596500 FDPPAANUPRKXHF-VAWYXSNFSA-N 466.622 5.679 30 1 JKEF biogenic,in-vitro Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(C)C)cc2)on1 96176722 QKCDITHWAVILSZ-SANMLTNESA-N 474.557 5.952 30 1 JKEF CC[C@@H](C1=C(O)O[C@@H]2CCCCCC[C@@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 100781621 NEYMAXZOVOFCAA-TZRRMPRUSA-N 494.613 5.561 30 1 JKEF CC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C\C(C)=C\C=C\C(C)=C/C=C1\C(C)=C[C@@H](O)CC1(C)C 100782883 KQBKJSVYIBRYNQ-FRRURHACSA-N 484.724 8.805 30 1 JKEF endogenous,in-man C=CCO[C@H]1C2=C(CCCC2)C(=O)N1c1cc(OCc2cccc(Cl)c2)c(Cl)cc1F 103207270 MOTITAPCCORKAT-DEOSSOPVSA-N 462.348 6.457 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCCCC 136870037 WZLMZCBBGZXFAP-ZWXJPIIXSA-N 450.880 12.441 30 1 JKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#CCC2CCCCC2)[C@]13C(=O)O 169373011 YPLNVRHCCUAARX-OFNAAKBQSA-N 452.635 5.246 30 1 JKEF c1ccc2c(c1)N[C@H]1CCCC[C@H]1/C2=N\CCCCCCCCN[C@@H]1CCN[C@@H]2CCCC[C@H]21 169721864 AMOCOLCUASPWMW-MTJKELRSSA-N 464.742 6.311 30 1 JKEF CCOC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2 253883786 OLDBBLJGNNRPDY-IGFQJRNNSA-N 498.748 6.891 30 1 JKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)[C@H]([C@@H]2C1)[C@H]1O[C@H]1[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@]13C 255269391 SWWNLFSRGHADGZ-WWRHLHDTSA-N 456.711 6.415 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]([C@@]4(C)CO4)C[C@H](O)[C@]3(C)CC[C@]21C 255283556 YCUILYGCCUZGPR-LKGNWMIFSA-N 456.711 6.417 30 1 JKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(Cl)c(Br)cnc2[nH]1 587089316 AAKBMKICVXKSGO-UHFFFAOYSA-N 450.486 5.299 30 1 JKEF N#CCc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587377082 QKRJBOMCEXVPEQ-XNMGPUDCSA-N 455.510 5.962 30 1 JKEF CCOc1ccc(C=Nc2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cc1 587573188 RXUQHVWARXRQMZ-POURPWNDSA-N 479.532 6.419 30 1 JKEF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)c(C)c3)c(C#N)c2c1 587620821 GWTJEBNAHQZFIS-UHFFFAOYSA-N 476.514 5.041 30 1 JKEF COc1ccc(C(=O)c2c(C(F)(F)Cl)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1 587625902 MBFAZOPYCZVVRJ-UHFFFAOYSA-N 471.731 6.733 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)nc2-c2ccc(F)c(F)c2)N1 587726156 VHNCFGGUGUBFDI-VERVWZFWSA-N 475.312 5.267 30 1 JKEF COc1ccc([C@]2(c3ccc(C#N)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587730089 FISOQVGKANKRLJ-MYYSRTQBSA-N 451.339 5.295 30 1 JKEF COc1cccc([C@]2([C@H](CC#N)c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587732516 LVMZTRQPLYLHSW-ZYYUNJBMSA-N 479.393 6.072 30 1 JKEF CCCCCCCCOc1cc2nc(COc3ccccc3OCC)[nH]c2cc1Br 587780445 UOSUDPBGXDSTHE-UHFFFAOYSA-N 475.427 7.042 30 1 JKEF C=CCSc1ncc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1Cc1ccccc1 587842750 GBIHCRSQGHATIO-IVZQSRNASA-N 472.427 5.735 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)CC1)CN2 587908554 AJGKDALMWLPXRU-UHFFFAOYSA-N 452.982 5.443 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(Br)c1I 587917335 GJIFQMJZYPNXRT-UHFFFAOYSA-N 465.487 5.255 30 1 JKEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc(Nc2cccc(C#N)c2)n1 653733764 LOGPVZJAFOVNKK-UHFFFAOYSA-N 457.497 5.988 30 1 JKEF CCCCCCCCOc1ccc([C@H](Nc2ccccc2)c2ccc3cccnc3c2O)cc1 653808148 XYGZIHGPUPBUKL-NDEPHWFRSA-N 454.614 7.881 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1cc(F)cc(F)c1)c1cc(F)cc(Cl)c1 963186973 HDZGGBGNPJTEJN-VMPREFPWSA-N 488.940 7.172 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCc1ccc(Cl)cc1)c1ccc(F)cc1F 963208419 SZSSYACTRZHRSR-JSOSNVBQSA-N 499.004 7.618 30 1 JKEF CCCOC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 1772613582 YJEIFZVAVGDXJH-QFIPXVFZSA-N 483.446 5.724 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(C#N)cc1-c1nc(C)no1 1772626424 VYONAUBKIGWENL-JOCHJYFZSA-N 495.461 5.412 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@]23CC[C@H]([C@]2(O)[C@H](CCc4ccccc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endogenous,in-man CCCCCCCCCCCCOc1c(OC)cc(N[C@H](C)CCCN)c2nccc(C)c12 44280231 UQXZCPDVBYJYQP-HSZRJFAPSA-N 457.703 7.391 30 1 JKEF O=C(/C=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1c(Cl)ccc(Cl)c1Cl 66066397 ZDOFYOVXFIELGN-DAFODLJHSA-N 451.487 5.919 30 1 JKEF CCCCCC/C=C\CCC[C@@H]1CC[C@H](C2(c3ccccc3)CCCC2)[C@H](CC(=O)O)[C@H]1CCN 85505812 XLMRDMYDIQIEOT-NFAODLEKSA-N 481.765 8.277 30 1 JKEF biogenic,in-vitro CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@]4(CNC(=N)NC)C=C[C@H]5CCC[C@]53C4)s2)s1 85592345 ZOYHQPOLPNDJHN-XSDYBFBTSA-N 477.699 5.917 30 1 JKEF biogenic,in-vitro C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 100797618 AFEHIERQDFKNKT-KZPJSXTOSA-N 466.662 6.253 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2nc3cc(Cl)ccc3c(O)c21 100887885 KQBLEVFUXOBNLM-OIRWQNPYSA-N 475.942 6.083 30 1 JKEF CC1=C(/C(O)=N/c2ccccc2C(F)(F)F)[C@@H](c2sccc2C)C2=C(O)CC(C)(C)CC2=N1 103920674 UQEWSSQHBVVSAH-OAQYLSRUSA-N 474.548 7.808 30 1 JKEF C#Cc1cccc(Nc2ncnc3ccc(OCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)c1 147370860 SEVGOOROBLVJGK-UHFFFAOYSA-N 485.547 5.768 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccc(F)cc2c2ccccc12 169332944 CXGPMJCGMXRKOW-PMERELPUSA-N 451.670 8.408 30 1 JKEF CCOC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1 169721287 GTHVYLCXEFGPIS-MFOJXTESSA-N 481.596 5.706 30 1 JKEF N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4CCO5)CC3)CC2)cc1 261085326 CLAPZYAXBKPPSX-OKDASEJXSA-N 457.618 5.051 30 1 JKEF CCCCCCCCOc1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cc1Br 586924194 KRYBEEMKCIUBOK-UHFFFAOYSA-N 471.461 5.922 30 1 JKEF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(Cl)cc(C#N)cc6[nH]5)cc4)nc(O)c23)C1 587037483 FNLIYPSZHGQIBG-CYBMUJFWSA-N 486.000 6.647 30 1 JKEF Fc1cnc(Br)c2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc12 587110558 AAJDYJTZRACHEV-UHFFFAOYSA-N 456.159 5.682 30 1 JKEF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587111442 CVTHWUCHAAROFM-KRWDZBQOSA-N 483.334 6.019 30 1 JKEF CCCCCCCCOc1cc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2cc1Br 587174790 SNWMXYARIVGQQA-UHFFFAOYSA-N 492.820 8.006 30 1 JKEF CCCCCCCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353012 KRYLZDHINWWGJW-PQHLKRTFSA-N 468.653 8.740 30 1 JKEF COc1ccc([C@@]2(c3ccc(C#N)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587736302 ZZBZMBZRGGAEJJ-IZHWHUGBSA-N 451.339 5.295 30 1 JKEF COC(=O)c1cccc(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1 587885828 FNWOFCYIEDFHOA-UHFFFAOYSA-N 482.363 5.069 30 1 JKEF CNC(=O)OCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(CCC#N)cc1C 653827911 JDBUBVNFRDIYTJ-UHFFFAOYSA-N 469.545 5.605 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC(C)=O 685935341 DURQHBVGHHDPCG-ULSJIDLQSA-N 496.776 8.166 30 1 JKEF biogenic,in-vitro COCCCN1CCc2ccc(OC)cc2[C@]12/C(=C/c1cc(Cl)ccc1O)C(=O)c1ccccc12 961327108 SWHKDNHQZMPRNK-RGDUZTMSSA-N 489.999 5.472 30 1 JKEF Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962648403 XQGSUCVTMXGNPA-ZUKKLESISA-N 494.488 5.305 30 1 JKEF N#CCC[C@]1(c2ccccc2I)NCCc2c(Cl)cc(Cl)cc21 963113000 UHELBYYJMDCUGO-GOSISDBHSA-N 457.142 5.291 30 1 JKEF Cn1ccc2c(-c3ccc(OCCC4CCN(C(C)(C)C)CC4)c(C(F)(F)F)c3)nc(C#N)nc21 1772606113 QOSHRERCWURLDK-UHFFFAOYSA-N 485.554 5.805 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)OC[C@H](CO)OC(=O)C(C)=CC 2356304842 FGFLWJKGGGDSMJ-OPRIILERSA-N 462.671 6.005 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4CC(C)(C)CC[C@]4(C)[C@@H](O)C[C@@]23C)C1(C)C 2356396542 NSOAYILZZYCKOT-QKGLOKQGSA-N 498.748 6.890 30 1 JKEF C[C@@H](CC[C@H]1OC1(C)C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356441512 VWYWCPMXUXJHJZ-FGMHQJINSA-N 456.711 6.559 30 1 JKEF C=CC(C)(C)n1cc(-c2c(OC)c(OC)c(-c3c[nH]c4ccccc34)c(OC)c2OC)c2ccccc21 13373934 NIWQWMTWQOVOAX-UHFFFAOYSA-N 496.607 7.412 30 1 JKEF biogenic COc1cc(CCN(C)[C@H](C)CCc2cc(OC)ccc2C#Cc2ccccc2)cc(OC)c1 27720725 ZCDSVDDFPUIQIR-HSZRJFAPSA-N 457.614 5.608 30 1 JKEF CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C 28708913 ZUIQDOUMMXDZTF-UHFFFAOYSA-N 495.598 7.385 30 1 JKEF CC1(C)/C(=N/O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 28863326 NJKJHCFIFADRMH-VNZOAEPISA-N 483.693 6.882 30 1 JKEF Cc1cccc(Sc2nc(SCc3ccc(Cl)cc3)nc(-c3ccccc3)c2C#N)c1 72116959 UCDIRPFNOTZQJW-UHFFFAOYSA-N 460.027 7.421 30 1 JKEF COc1ccc(-c2c(C#N)c(-c3ccc(F)cc3)nc3c2c(-c2cccnc2)nn3-c2ccccc2)cc1 73225070 DUFRZXKBNGDNLE-UHFFFAOYSA-N 497.533 6.836 30 1 JKEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc(C#N)cc2)C1 82158555 UHPUIEQHNMWOHZ-PMACEKPBSA-N 488.035 5.974 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)[C@H]6C[C@]5(C)[C@@H](C[C@@]4(C)[C@]3(C)CC[C@@H]12)O6 95619182 NGWKGSCSHDHHAJ-YKTGRIJCSA-N 484.677 5.400 30 1 JKEF endogenous,in-man Cn1c(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)nc(-c2ccccc2)c(C#N)c1=O 103295814 JQESXSUMIXKZRQ-DEOSSOPVSA-N 465.944 5.328 30 1 JKEF C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](Sc1ccc(Br)cc1)CC1=CC(=O)CC[C@@]13C 118922698 DGNDAEJOXBBDIC-RGJWXQDMSA-N 473.476 6.621 30 1 JKEF C=C(CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H](C)C(=O)O 119273406 FCQSIIVNJCMJLB-GZYBAETDSA-N 470.738 7.480 30 1 JKEF in-man CCCCCCCCCCO[C@H]1[C@@H]([C@@H](C)OCCCN(C)C)O[C@@H]2OC3(CCCCC3)O[C@H]12 195498806 TWXQPKNAFFNJQA-WSGIOKLISA-N 469.707 5.670 30 1 JKEF C[C@@H](C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255212211 GKQMMZUXYRXFOH-QTPVUCHESA-N 456.711 6.725 30 1 JKEF C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O 257540133 SFOQBXHAGFVBPZ-LGOSVTMFSA-N 472.710 5.603 30 1 JKEF endogenous,in-man CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(C#N)cc(Br)c3[nH]2)c1 587049685 UKSHAWYQVXTMAA-SREVYHEPSA-N 486.757 5.241 30 1 JKEF O=[N+]([O-])c1c(Br)ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090222 NTJXEEDFFZUKAL-UHFFFAOYSA-N 460.050 5.158 30 1 JKEF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587122236 UKRULFCVNRGVEW-UHFFFAOYSA-N 462.300 6.034 30 1 JKEF COc1ccc([C@H](C#N)[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(Cl)c1 587328546 VALFJWAEPIXXCB-QUURXOELSA-N 451.881 5.618 30 1 JKEF Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccccc1F 587568873 ONODEAOSVLORRT-LBNVMWSVSA-N 468.484 5.710 30 1 JKEF CCCCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2ccc([C@H](C)CC)cc12 587643382 TXOCZDNAGNCGJC-NLFFAJNJSA-N 454.655 6.339 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1 587711525 KWAFOFXJDUTVCO-XLFHBGCDSA-N 470.226 6.424 30 1 JKEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(C(F)(F)F)nc(C(F)(F)F)c1 587860721 FQEVJYDTLBZTID-UHFFFAOYSA-N 455.280 5.999 30 1 JKEF Cc1ccc(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C=O)cc1 587880992 IWWNMRFVPHXPEI-UHFFFAOYSA-N 466.364 5.404 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C[C@@H](O)c2ccc(Cl)cc2)cc1 587884583 NVQRTILVTGXGMR-XMMPIXPASA-N 472.799 5.633 30 1 JKEF CC(=O)c1ccc(Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587886340 NNTWBQKPVWISMZ-UHFFFAOYSA-N 452.337 5.699 30 1 JKEF CCCCCCCN1C(=O)c2c(Br)sc(C#Cc3cc(Cl)ccc3OC)c2C1=O 587921107 UAMDIDZWCLWBCF-UHFFFAOYSA-N 494.838 6.139 30 1 JKEF C#C[C@@H](C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2)n1CC 653793636 GOLNVBLQDIWRSG-RLWLMLJZSA-N 467.650 5.887 30 1 JKEF C=CCCCn1cc([C@@]2(C3C(C)(C)C3(C)C)NCCc3cccc(-c4ccccc4)c32)c2ccccc21 962665084 IWCYCVWOBFRMCW-PGUFJCEWSA-N 488.719 8.346 30 1 JKEF C=CCc1cc([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc(OC)c1OCCC 963189035 VNMBXTBRYOCQAV-TZIWHRDSSA-N 483.914 5.573 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(OC(C)(C)C)cc2)cc1 1772653367 JJAXTPBGVDOSJO-HMBANDDESA-N 498.619 7.356 30 1 JKEF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)C(=O)CC[C@@H](C)/C=N/O 1857547624 SXMRGRRYQGMBAY-ZKBRCTSWSA-N 487.681 5.549 30 1 JKEF COc1cc(/C=C/C(=O)c2sc3[nH]c(=S)n(-c4ccccc4)c(=O)c3c2C)cc(OC)c1OC 1857548101 ALMWHNMFINHRKW-ZHACJKMWSA-N 494.594 5.340 30 1 JKEF COc1cc(OC)c2sc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(F)c4)cc3)nc2c1 1857773277 DUJYCAFSWACTML-KHPPLWFESA-N 464.518 5.937 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C(=O)OC)[C@@H](CC[C@H]4[C@@]5(C)C=CC(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 2356456625 LLYBGTUXMYGPLE-YENFHTSPSA-N 482.705 6.746 30 1 JKEF C=C(C)[C@@H]1CC=C2C[C@]3(C[C@@H]2[C@]1(C)CCC(=O)O)C(=C)CC[C@]3(C)[C@H](C)CC(=O)C[C@@H](C)C(=O)O 2356496137 QDMMUVWIKPTNHN-ISSSRCBTSA-N 484.677 6.839 30 1 JKEF CCCCCCCCCCCCCCCCC[C@H](CC(=O)O[C@H](CO)COC(C)=O)OC(C)=O 2356522766 RZQVDEUOJAHMQM-CLJLJLNGSA-N 486.690 6.037 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]23C(=C)CC[C@]3(C)[C@@H](C)C=C2C=C(C)C(=O)O2)[C@]1(C)CCC(=O)O 2356611657 DYOXXVQSGJXSDF-IKAGCGTISA-N 464.646 7.156 30 1 JKEF C=C(C)[C@@H](C)CCC(C)=CCCC(C)=CCC[C@@H]1O[C@@]1(C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C 2356651322 ISROTQRUKDWPSJ-KBHCACLRSA-N 468.810 10.554 30 1 JKEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2c1[nH]c2ccc(OC)cc2c1C[C@H]1NCCc2c1[nH]c1ccc(OC)cc21 2356654946 QSCXWXNPKVKSTG-JTDADSSBSA-N 496.655 5.665 30 1 JKEF C[C@@H]1C(=O)CC[C@H]2[C@@]1(C=O)C(=O)C[C@@H]1[C@@]2(C)CC[C@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C 2356727421 NECGOZZSIHBOPS-UHLZRMSASA-N 454.695 6.815 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=NO)CC[C@@]34C)[C@@H]12 2356744820 LDSFBMPNLCLVMM-OZKSDDJTSA-N 483.737 7.647 30 1 JKEF COc1cc(C)c(OC)c(CC=C(C)C[C@H](O)C=C(C)CCC=C(C)C(=O)C=CC(C)(C)O)c1 2356751397 BVTJMCGJOBEDRY-RUZDIDTESA-N 470.650 5.821 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1ccc(F)c(Cl)c1)c1ccc(C#N)nc1 13489584 XBLAJQIOYXLORX-VWLOTQADSA-N 457.896 5.324 30 1 JKEF C=CC/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 13557450 XXIULZBGQZCKHZ-NJFMWZAGSA-N 476.487 6.915 30 1 JKEF CCCCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(CCC)O1 14141000 UEXFAQDUVJPKAX-KCEHZKJRSA-N 472.603 7.866 30 1 JKEF biogenic C=C1CC[C@@H]2C(C)(C)[C@H](OC(=O)CC(C)C)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 14449656 WYBYHUBLVHFBON-NNGOBPNTSA-N 466.618 6.538 30 1 JKEF biogenic C=CC(=O)[C@@H](CCCN1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1 40867231 ZUYBWCDJBOILFC-NRFANRHFSA-N 495.421 5.087 30 1 JKEF CCC#CCOc1cc(COC2CCCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2 40976208 KAECBKOTTYPVDM-UHFFFAOYSA-N 494.653 6.431 30 1 JKEF CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCS 42852303 BZLTWZXPHIFAGI-UHFFFAOYSA-O 471.860 7.931 30 1 JKEF CCCCCCCCCCCCCCCC(=O)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 58541797 WBYNNXAAHMFJJC-UHFFFAOYSA-N 498.756 6.564 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@@H](C)C(=O)OC 66251732 DVWMQGAGJCMGQF-RUAFCJDISA-N 484.677 5.456 30 1 JKEF C=CCCCC(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O 73221692 GONYQPRIDJDKBR-OXXZUKKGSA-N 494.632 5.748 30 1 JKEF CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCCCC)c(O)cc1-2 84632008 DMQBTHNEWOQMRT-UHFFFAOYSA-O 492.680 7.155 30 1 JKEF CCOc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1C#N 84668712 QMYVNJIBXKDYJM-UHFFFAOYSA-N 471.626 5.302 30 1 JKEF CCCCCCCC[C@H](CCC(C)C)CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N 85510373 MBHLCWHJMAWVOF-JZNXCTRYSA-N 460.687 5.449 30 1 JKEF biogenic,in-vitro C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1 95588470 UDAOYEIPVWIQOP-FDAWAROLSA-N 476.539 6.258 30 1 JKEF CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(/C=N/O)cc2n1Cc1ccccc1 96172103 TXRWSOWGENSLCQ-IBBHUPRXSA-N 461.512 5.829 30 1 JKEF CCCCCCCCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1 96907700 CTYRXMVWPLIBKU-UHFFFAOYSA-N 491.596 5.062 30 1 JKEF CC(C)C(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c3c(c(C(=O)C(C)C)c2O)OC(C)(C)C=C3)C1=O 103587174 IYMQJWZGCLBBGU-UHFFFAOYSA-N 498.572 5.121 30 1 JKEF biogenic,in-vitro COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OCc1ccc(OC)cc1)[C@H]2c1ccc(C)s1 103960849 WLGPZPKHMBIGMK-FMQACAFISA-N 495.597 5.262 30 1 JKEF CCCCCCCCCCCC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118920097 LZGOYXWSLNFILF-QCWQDPFESA-N 458.771 8.640 30 1 JKEF CCOC(=O)Cc1csc(N/N=C2\C[C@@H](c3ccccc3)N(C)[C@@H](c3ccccc3)[C@@H]2C)n1 169304968 OKGDVWUSAIIXTR-RHGCRTOYSA-N 462.619 5.471 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@]43C)[C@@H]12 255202054 CGYOWBLQAOKBMA-NQKDGRJMSA-N 486.737 6.149 30 1 JKEF CC[C@@H](OC)C(=O)C[C@@H](C)C1=CC(=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3 255210377 FTXIRAJSRDWYAK-CHQUKXMRSA-N 486.693 5.188 30 1 JKEF C=C(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 255260452 QBWKYTISLGOVJD-FVGKOEIBSA-N 456.711 6.485 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)nc2c1 587035207 NNOSPUJYNIGKAQ-UHFFFAOYSA-N 463.931 6.424 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443417 ADLRPINDBDSBBM-URLMMPGGSA-N 484.765 9.633 30 1 JKEF C[C@]12C[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 587529318 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1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3=O)C(C)C 40934412 XIWAXCVYESPHGW-CVKDLIDTSA-N 454.695 6.693 30 1 JKEF C=C[C@@H]1CC(=O)N2[C@H](COCc3ccccc3)Cc3c(n(Cc4ccccc4)c4ccccc34)[C@H]2C1 73259104 GOXKPPYWNZVVTJ-HXZNTOGKSA-N 476.620 6.297 30 1 JKEF COc1ccc(Oc2nc(NCc3ccccc3F)nc(N(CCC#N)Cc3ccccc3)n2)cc1 82065802 NAOPIZGBLUYHKG-UHFFFAOYSA-N 484.535 5.344 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2c(Cl)cccc2Cl)cc1 82153237 OZWJWLIYERAOLA-NSISIHQKSA-N 495.402 7.485 30 1 JKEF CC(=O)Oc1ccccc1C(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 84672213 NXWVTSVFLDFWTB-NHEBLOTDSA-N 464.558 5.197 30 1 JKEF CCC/C=C1\OC(=O)C2=C(CC3=C[CH+]N=C3)[C@H]3CC[C@]21[C@H]1C2=C4C(=C(CCC)CC[C@@H]4C[C@@H]31)OC2=O 85571227 OHUIFPWSZJCXNQ-FRYYAYMZSA-N 484.616 6.450 30 1 JKEF biogenic,in-vitro COCOc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=C[C@@](C)(CCC=C(C)C)O3)cc1C=O 95589239 OQDTUFMICSDFOJ-NRTJEHLZSA-N 462.542 5.994 30 1 JKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C 95912881 ZGVLIIPUMFFVAK-CTNDUBLPSA-N 454.695 7.298 30 1 JKEF biogenic,in-vitro CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@H]4CC[C@@H](C)[C@H]4C[C@@]2(CCOC(=O)c2ccc(C#N)cc2)[C@@]13C(=O)O 100934160 IXXZNOWGVJKOSV-MONFNSAOSA-N 475.585 5.030 30 1 JKEF CC(C)[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2ncccc12 101180330 ZWTTYGJNAJEPDE-QHCPKHFHSA-N 475.984 5.011 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 101933766 ZVETWKWAXVKMIM-FHJRKMICSA-N 476.529 5.759 30 1 JKEF C=C1/C(=C\C=C2/C[C@H]([C@H]3CO3)C[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 102194221 RVRKNKJCAWZWEY-ZPDFZRCISA-N 458.683 5.330 30 1 JKEF C=C1[C@H]([C@@H](C)[C@H]2CC=C(C)C(=O)O2)CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=C[C@@]3(O)C[C@@H]12)C=CC(=O)OC4(C)C 138157426 NHRSXCUUAIYPDX-SSFSOOTESA-N 480.645 5.452 30 1 JKEF CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C([C@@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 255222341 KCRCUVQMEFAPLR-NRGQVNQASA-N 456.711 6.629 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCNC[C@H](O)COc1cc(=O)oc2ccccc12 299866260 VPBBSELCFCVNNT-OGJPMFGRSA-N 485.709 7.160 30 1 JKEF CC(C)COc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1Br 586908038 BODQLFWAKCGBKM-DEOSSOPVSA-N 477.443 6.010 30 1 JKEF FC(F)(F)Oc1cc(Br)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586910159 MOAFNUVJQZHDIE-IBGZPJMESA-N 489.332 5.874 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc(F)c(OC)c(F)c3)[nH]c2cc1Br 587134273 DSHMGWFRKAEEMO-UHFFFAOYSA-N 467.354 7.019 30 1 JKEF Cc1ccc(C)n1-c1ccsc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587372060 DUFNMISBHWAOCZ-RPLLCQBOSA-N 472.541 6.168 30 1 JKEF CCCCCCCCCCC[C@@H]1C(=O)C(OC)=CC(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587404046 UDXSYPLLPLYNKN-HRFSGMKKSA-N 455.595 5.500 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3 587886982 YECOHCLWBUTNDG-UHFFFAOYSA-N 488.374 5.347 30 1 JKEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCC(F)(F)C(C)(C)O)C[C@H]1O 653782756 RFGCDSADQPSTSR-DQGXBTQFSA-N 452.626 5.950 30 1 JKEF CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(CC#N)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)C1 962638081 PQQWTGVUKDVXSP-RFJFUGTDSA-N 486.660 5.190 30 1 JKEF CCCCOc1ccc(/C=C2\C(=O)c3ccccc3[C@@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1 962920637 CIIBRBUMEBINDC-SVXDAGRPSA-N 480.608 5.237 30 1 JKEF Cc1ccnc2c1CCN[C@@]21c2ccccc2-c2nc(C)c(C#N)c(-c3cccc4ccccc34)c21 963073606 WKKJDXOGFMPLSS-JGCGQSQUSA-N 464.572 6.203 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccc(Cl)cc1)c1cccc(F)c1 963182802 AENZUFHRJMNXKT-FQLXRVMXSA-N 452.960 6.894 30 1 JKEF C[C@@]1(c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963191450 OUMJIJYQASABCO-ISKFKSNPSA-N 467.447 5.880 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1c(O)[nH]c2cc(Br)ccc12 963197209 RZHCOFXBSHJYLR-ISKFKSNPSA-N 458.359 5.848 30 1 JKEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCc4cccc(OC(F)(F)F)c4)ccc3c2)cc1 1772587065 ISYHYBHYIBTOII-UHFFFAOYSA-N 463.415 5.727 30 1 JKEF Clc1ccc(CO/N=C/c2c(-c3cccc4ccccc34)nc3sccn23)cc1Cl 1857546842 TZUCXNKBKUIYGS-LGJNPRDNSA-N 452.366 7.074 30 1 JKEF CC(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](C)CC[C@@H](C)C(C)C)CC[C@H]2[C@@H]2C[C@@H]3O[C@@]34C[C@@H](O)CC(=O)[C@]4(C)[C@@H]12 2356307342 SISAKSXNVBECRL-IWPYADJJSA-N 488.709 5.567 30 1 JKEF CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)C(=NO)C[C@@]34C)[C@H]12 2356347398 HBQJTIRACWIIGL-AUQIAGJYSA-N 455.727 7.753 30 1 JKEF CC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C(C(C)=O)[C@H](C(=O)O)[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]12 2356387366 QOMDKLJZJHBJPR-KSTLUKFASA-N 472.666 6.203 30 1 JKEF CC(=O)OC(C)(C)[C@@H]1O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O 2356398218 OEVJJFZOBVJUIN-DANLAEOUSA-N 461.602 5.413 30 1 JKEF CC(C)[C@@H]1CC[C@H]2[C@]3(C)C[C@@H](O)C4=C(C(=O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]45C)[C@@]3(C)CC[C@]12C 2356420894 QZYBLSBBEUUBNS-FILVZWKESA-N 456.711 6.319 30 1 JKEF C=C[C@](O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356803093 WSIZSLSBXWNXAY-WCZYAYISSA-N 462.715 5.081 30 1 JKEF O=C1CCCC2=C1[C@@H](O)C[C@@H](CCCCCCCCCCCCc1ccc3c(c1)OCO3)O2 15274288 YHJGSFFBACPLMU-VWNXMTODSA-N 456.623 6.406 30 1 JKEF biogenic CN(C)CCC/N=C1\C[C@H](c2c(Cl)cccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27096709 FIMZRFMXNHVXBC-YESFSUCFSA-N 492.834 5.670 30 1 JKEF C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28704973 VUPQOVCMLDKRTO-MGPUTAFESA-N 493.843 6.212 30 1 JKEF C=C(C)[C@@H](Cc1cc(OC)cc(C)c1O)C(=O)[C@H]1[C@]2(C)CCC[C@]2(C)[C@@]12C[C@H](O)C(C)(C)O2 34290437 WQCXZBSIYMMXSJ-PJEXXRJBSA-N 456.623 5.138 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC/C=C1/C[C@@](CO)(COC(C)=O)OC1=O 34800477 XPFIYYBMOBDSCJ-VAPVVLSMSA-N 450.660 6.582 30 1 JKEF CCCCCCCCCCCCCN1NN/C(=N\C(=O)Nc2c(C(C)C)cccc2C(C)C)N1 36350013 PHMCNJPSRGAXPU-UHFFFAOYSA-N 472.722 6.962 30 1 JKEF N#Cc1cccc(CN2CCCN(Cc3cccc(C(=O)Nc4ccc(Cl)cc4)c3)CC2)c1 45303200 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C=C(C)[C@H](C)CCC(=C)[C@H](C)CC[C@]1(C)O[C@H]1CCC=C(C)CCC=C(C)CC[C@@H](C)C(=C)C 2356651323 ISROTQRUKDWPSJ-RZXVJBFASA-N 468.810 10.554 30 1 JKEF CC(C)c1cccc(C(C)C)c1N/C(O)=N/S(=O)(=O)N(c1ccccc1)c1ccccc1 13747423 OMEOWASCUPTXCX-UHFFFAOYSA-N 451.592 6.342 30 1 JKEF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C2C(=O)[C@H](C(C)(C)C)C[C@@H](C(C)(C)C)C2=O)C(C)(C)CCC1 27886800 BNHAYQLMQBYNCK-ZVKBXADRSA-N 490.772 9.311 30 1 JKEF CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(CC)(CC)C(=O)O)c(Cl)c1Cl)C2 27988026 OMIWJPWAZONEQN-QHCPKHFHSA-N 483.388 5.648 30 1 JKEF CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 29063331 RXDBBAFPINERDS-MXTXLISXSA-N 458.683 5.354 30 1 JKEF CCCCCCCCCCCCn1nnnc1CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 36349888 VSNRBVUVUKNPAU-UHFFFAOYSA-N 491.746 6.783 30 1 JKEF CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl 40429625 SLTDBCRLPSTKBX-WAIKUNEKSA-N 456.369 5.918 30 1 JKEF N#Cc1cc(S(=O)(=O)Nc2ccnc(C(F)(F)F)n2)ccc1Oc1ccccc1-c1ccccc1 95582107 QZQKWVNEEVAMCF-UHFFFAOYSA-N 496.470 5.627 30 1 JKEF N#Cc1c(Sc2ccccc2)c(F)c(Sc2ccccc2)c(C#N)c1Sc1ccccc1 96909229 AULKSDINUOBRQC-UHFFFAOYSA-N 470.619 8.023 30 1 JKEF C[N+]1(CCCOCc2ccccc2)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505098 BWVYXPYWNXXIEZ-YJQDHVLHSA-N 479.688 6.881 30 1 JKEF CCc1cnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1 150326280 XXSCMLURLCJTLN-UHFFFAOYSA-N 452.602 6.107 30 1 JKEF C=C(C)[C@H](CC=C(C)C)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc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c2ccc(C(F)(F)F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334090 XGLGCYXXIZBYGY-QFZWGZQFSA-N 498.432 5.446 30 1 JKEF CC1(C)CCC2=C(O1)c1ccccc1[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O 587347402 BGLAVZIKMGSINT-OUTSHDOLSA-N 470.496 5.669 30 1 JKEF COc1cc2c3c(c1)O[C@](C)([C@@H]1CC[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O 587451243 QTTBBEMWNFMVTK-CIBVVOIMSA-N 490.640 5.320 30 1 JKEF CCn1c(-c2ccccc2)c(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C#N)c2ccccc21 587628773 ZNQDEXBJQRINRN-UHFFFAOYSA-N 497.442 8.386 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C(F)(F)F)cc2C(F)(F)F)N1 587711311 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475.717 6.296 30 1 JKEF COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(C(N)=O)cc4)ccc3n2C)c1 36388949 XMCPJRFCBDPQSC-UHFFFAOYSA-N 492.600 6.090 30 3 JKEF Cc1ccnc(-n2c(C)cc(/C=C3/S/C(=N/c4ccccc4)N(Cc4ccco4)C3=O)c2C)c1 979806 CKMRVKNPWCFQLU-NEQGSXNKSA-N 468.582 6.195 30 1 JKEF CC1(C)C(=O)CC[C@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@@]3(C)CC[C@@H]12 13372351 QGWDYPREORDRIT-DWWXQTEWSA-N 468.678 6.621 30 1 JKEF O=C(O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=N/C(=O)c2ccccc2)NC2CCCC2)c1 13796605 SRGNPNSJCLBDOM-WPWMEQJKSA-N 496.611 5.909 30 1 JKEF N#C[C@@]1(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2COc2ccccc21 13802006 YKFWLTHKZUBSHE-NDEPHWFRSA-N 473.016 5.806 30 1 JKEF N#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1 14972525 YNYIBKWUFCUQQY-UHFFFAOYSA-N 461.443 6.031 30 1 JKEF N#Cc1ccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(CN4CCCCC4)cc2)C(=O)NC3=O)cc1 29049183 UURMTQDDSATVND-IMRQLAEWSA-N 477.568 5.011 30 1 JKEF 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492.961 13.611 30 1 JKEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C=c1nc(O)c(=C)nc1O 253855611 VSBQPALPNZDMGB-UHFFFAOYSA-N 457.618 5.089 30 1 JKEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4[C@](C)(C(=O)O)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255200220 BMJZOVISEITTRA-FQZBVJAVSA-N 470.694 6.413 30 1 JKEF C[C@H](CC[C@@H]1O[C@@]1(C)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C 255281168 XOBQAKLXNUVCPN-ZUBRTFANSA-N 454.695 6.647 30 1 JKEF C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O 257540135 SFOQBXHAGFVBPZ-UBUUIQMUSA-N 472.710 5.603 30 1 JKEF endogenous,in-man N#Cc1ccccc1SC1=C(O)C[C@@H](c2c(Br)cccc2Br)CC1=O 299829217 QXOFBBNQMCDOLF-GFCCVEGCSA-N 479.193 6.092 30 1 JKEF COC(=O)c1ccnc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc12 586979294 WCLXDSWVMMELEZ-UHFFFAOYSA-N 484.741 5.273 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1Br 587260000 PTZDXBCUOYNITE-IBGZPJMESA-N 487.442 5.406 30 1 JKEF 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CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@@]43C)[C@H]2C1 2356740452 KRRNXNGXUHDMAK-SMMVGMDPSA-N 470.694 6.413 30 1 JKEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Br)c1 19727363 OIBDWVGGRILUIR-JLDFQSPKSA-N 490.394 5.244 30 1 JKEF CONc1ncnc2c1n(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c[n+]2CCC#N 28816584 NSHSMSAMJWJONA-PHDONUKXSA-N 491.704 6.751 30 1 JKEF Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)[C@H](c2ccccc2)C1 29128891 JZSWOUQBABEFPZ-LNGGCWNSSA-N 495.671 5.736 30 1 JKEF C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=C[C@@]3(O)C[C@@H]12)C=CC(=O)OC4(C)C 35922123 HPMBMZUDXWXFOU-QSISBBOKSA-N 478.629 5.372 30 1 JKEF C=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1cccc(/C=C3\SC(=O)NC3=O)c1)O2 38211458 RTCKBRCGLXAHPA-KBMSDVMXSA-N 479.598 5.663 30 1 JKEF Cc1cc(OCC(=O)O/N=C2\CCCCCCCCCCC(=O)O[C@H](C)CC2)ccc1Cl 59062399 CZVJICXWHUVNRJ-SQWATYMUSA-N 466.018 6.553 30 1 JKEF O=C1C2=C(CC=CC2)C(=O)c2c(Nc3ccc(S(=O)(=O)O)cc3)ccc(Nc3ccccc3)c21 64510772 SDESBZMPZFKGQZ-UHFFFAOYSA-N 472.522 5.446 30 1 JKEF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82158906 HVDGNNUFJJWNGH-SZPZYZBQSA-N 467.617 5.548 30 1 JKEF CC1=C2O[C@]3(O)C=C2C(=C(O)C1=O)[C@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C 83921130 HKLDUJXJTQJSEJ-YHOIJFDBSA-N 486.649 5.130 30 1 JKEF in-vitro CCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(OCCCCC)cc1 84154119 YGBGLFDDABDVMD-UHFFFAOYSA-N 474.770 9.603 30 1 JKEF biogenic,in-vitro C/C(=C/CC[C@@H](C=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)CO 85508715 UUZHOOZHMVXOKR-KQYWSMBNSA-N 454.695 6.695 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 85966839 DYMQYSHPTRQEKI-YTTGMZPUSA-N 492.873 11.635 30 1 JKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4cccn4C)cc3)[C@H]2C2CCCCC2)cc1 96176374 APSHRCVZGWQTQP-SANMLTNESA-N 470.569 5.691 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F 101963743 OTXRCJDHOWABSJ-KIOXCCFBSA-N 479.548 5.998 30 1 JKEF COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccccc3)c(C#N)c(=O)n2C)cc1 103295843 BLUNEGGTGFULFM-RUZDIDTESA-N 495.970 5.337 30 1 JKEF COc1ccc(CO/C(O)=C2\C(C)=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2coc3ccccc3c2=O)cc1 103545080 QUMLBQGAQMXNTI-VOUPIIBTSA-N 499.563 5.989 30 1 JKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OCc2ccccc2Cl)[C@]13C(=O)O 138245031 RMMRURYNLWIUFW-KDLIBELPSA-N 470.009 5.767 30 1 JKEF C=C[C@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)OC 238731577 RCEWILKNRUPQQS-VWJPDWQNSA-N 498.704 6.495 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC(=O)[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)OC 238786162 AXWFLMYJXLKCJX-AUGLRLPZSA-N 498.704 6.927 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C(c4cccc(CCCC(C)(C)O)c4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 299822427 OSFWKFCDNSZCKE-QUHRQYLPSA-N 462.674 6.298 30 1 JKEF C=C(C)C(=O)O[C@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](c4ccc(=O)oc4)C[C@H]4O[C@@]432)C1 299880904 NBLRISMPFJBPGB-HURGRMTPSA-N 452.591 5.385 30 1 JKEF COC(=O)c1cc(Br)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090652 UQARLKJQGGLDAU-UHFFFAOYSA-N 473.089 5.037 30 1 JKEF N#CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330247 NJFSAZFXWMFEKD-JTHBVZDNSA-N 459.370 5.857 30 1 JKEF CCCCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587511500 LIJLCXHNBBCOMK-FIPFOOKPSA-N 469.622 5.232 30 1 JKEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 587625614 HOUODIXTQIARSZ-UHFFFAOYSA-N 488.737 7.438 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587789825 BPMVEHGSORAMNB-YFLQWDEBSA-N 473.430 6.355 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)[nH]c1cc(Br)ccc12 587885712 RZINXQYQIWUDSE-UHFFFAOYSA-N 486.196 6.101 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CC(F)(F)C2(Cl)Cl)cc1 587891538 ALODKZCRFIGMCU-KRWDZBQOSA-N 477.165 6.000 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(OCc2ccccc2)cccc1C(F)(F)F 587893161 VMLRORZRROYSNV-UHFFFAOYSA-N 492.324 6.302 30 1 JKEF CCCCCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(Br)ccc1O 653864068 QVVSXTWUYREDCN-OAQYLSRUSA-N 472.379 5.647 30 1 JKEF C=C(C)[C@@H]1CCC(C)=C[C@H]1[C@@H]1C(=O)C=C(CCCCC)[C@]2(C1=O)c1c(F)cccc1C[C@@H]1CCCN12 963094683 CMVASQWZJINTDG-ZGBKCOECSA-N 489.675 6.865 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 963188488 JWBXZJJYFVCVPP-RSXGOPAZSA-N 479.565 5.748 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cccc(NC(=O)c2ccccc2Cl)c1 963193162 LAQLBOUCTWNLOJ-WDYNHAJCSA-N 477.995 6.805 30 1 JKEF CCCCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1 1857603340 PIXBFYAMMKGNPI-MVNQZMKCSA-N 489.697 5.690 30 1 JKEF CC(C)C[C@H]1C2=C(Oc3c(C(=O)C4CCCC4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 1857655135 HXAYDIYGEOAELE-OAHLLOKOSA-N 454.563 5.451 30 1 JKEF C[C@@H]1CC(=O)C(CC(=O)O)=C2C[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]21 2356465789 HCGKXQGWNHIMHE-YTTWAATOSA-N 452.635 6.151 30 1 JKEF CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)C4=C(C(=O)C[C@]23C)[C@@H]2O[C@]23C=CC(=O)OC(C)(C)[C@H]3CC4)OC1=O 2356483325 YJZXUVDRQSPRCC-HTXRFRNLSA-N 494.628 5.016 30 1 JKEF C=C1OC(=O)C(=CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H]1O 2356491952 RXXMEENDMWGIGU-HKBQPEDESA-N 490.813 10.117 30 1 JKEF C=C(C)[C@](C)(O)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356673388 LWPDCVAXTXVXGM-QHGXKJJZSA-N 458.771 7.776 30 1 JKEF OCCC#Cc1ccc(N2C(c3ccsc3)=Cc3ccc(F)cc3[C@H]2c2c[nH]c3ccccc23)cc1 95568694 AOUSXZQXBSJWNW-HKBQPEDESA-N 490.603 7.210 30 3 JKEF C=CC[C@@H]1c2ccc(F)cc2CC[C@H]1NCC1CCC(CNS(=O)(=O)c2ccccc2)CC1 13804530 ZIYDLWAHMHYRTG-VMVMYSGQSA-N 470.654 5.175 30 1 JKEF CCCCCCCCCCCCn1nnc(C(C)(C)C(=O)Nc2c(OC)cc(OC)cc2OC)n1 14263544 GMPPOEJQKYNWMH-UHFFFAOYSA-N 489.661 5.536 30 1 JKEF C#C[C@]1(OC)CC[C@H]2[C@H]3CC[C@@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27298607 JDWCKOQKHQHXFI-UFUTZYJUSA-N 453.630 5.858 30 1 JKEF CC/C(=N\OCc1ccc(C(C)(C)C)cc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977102 MHQBRTSILRQWQL-NLRVBDNBSA-N 476.948 6.230 30 1 JKEF CC(C)(O)C#Cc1ccc2c(c1)c1cc(C#CC3CC3)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21 35850807 XINTXICWQMPPJN-UHFFFAOYSA-N 490.566 6.164 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 38310062 MEWOXIZAAMEXQJ-PSJZRFAZSA-N 456.711 6.176 30 1 JKEF N#C/N=C(\Nc1cccc2[nH]ccc12)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 40936029 NFQWPNWYKUIYEV-RUZDIDTESA-N 497.990 5.661 30 1 JKEF Cc1ccc(/C=C2\CC[C@]3(C2=O)[C@H](c2ccc(C)cc2)C(c2ccccc2)=NN3c2ccccc2)cc1 43070891 POMYLTCZZMPTOF-PKIAXWLJSA-N 482.627 7.497 30 1 JKEF C=CCN[C@@H](CCCCC)c1ccc(OCCOc2ccc([C@H](CCCCC)NCC=C)cc2)cc1 45231243 XYNBDKDDJHLBEN-ACHIHNKUSA-N 492.748 7.938 30 1 JKEF Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C#N)cc3)ccc2CCC(=O)O)c1 45366973 XWKSWMRPJUAMIZ-GDLZYMKVSA-N 498.623 6.289 30 1 JKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1Cc1c(C)ccc2c1C(=O)C(OC)=CC2=O 59032318 UNFWQQPNEOQWJR-JWRPHVCISA-N 450.575 5.399 30 1 JKEF O=C(O)c1ccc(C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SCc2ccc(F)cc2)cc1 64532070 JOTZIFWMMIGBPN-CIAFOILYSA-N 471.893 6.243 30 1 JKEF Cc1ccc(CN[C@@H](c2cccc(C#N)c2)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1 72182283 ITHJNZKGVOXHBL-NDEPHWFRSA-N 478.596 5.161 30 1 JKEF C=CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2cc(C)ccc2n(CC=C)c1=O 84709056 LQHXGFJKILNPGF-LJAQVGFWSA-N 479.624 6.298 30 1 JKEF CCCCCC/C=C\CCC[C@H](CNC)[C@H](CCN)[C@H](CCc1ccccc1)[C@H](C(=O)O)[C@H](C)O 85505786 CVZXEMODYNDHFP-GMINMGGZSA-N 488.757 5.815 30 1 JKEF biogenic,in-vitro O=C(C[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3o2)c1)c1ccc(Br)cc1 95591675 KVQDVCVXMHXJDL-SANMLTNESA-N 472.362 5.805 30 1 JKEF Cc1ccccc1Nc1ccc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c2nc[nH]c(=O)c12 96937606 SMUIDVUMEUFGDR-UHFFFAOYSA-N 495.757 6.422 30 1 JKEF O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@H](c2ccc(Cl)cc2)N[C@@H]3c2ccc(Cl)cc2)N1 195380466 ONAUVJTZHHTTRK-JYAXBFRTSA-N 473.429 5.370 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4[C@@](C)(CC[C@]23C)C[C@H]2O[C@]24C(C)C)C1(C)C 255264094 SASNILGFJYGCJN-CZONWCENSA-N 482.749 7.727 30 1 JKEF CN(C)C(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1 473121062 FAFPCYQBFVPRTH-CYBMUJFWSA-N 484.832 6.286 30 1 JKEF CC(C)(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cc1ccc(Br)cc1F 587625957 NUXBJBUQRWFNEM-UHFFFAOYSA-N 496.264 7.995 30 1 JKEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccccc1F 587729609 WCLNFNDLKYGVGZ-SHACYNPGSA-N 470.361 5.826 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587798667 VBIHEDJUMGZZDN-WZSOFCAESA-N 473.430 6.090 30 1 JKEF CCCCCCCCCCC[C@]1(c2ccc(O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587835508 XOQMGQPZSHEGIF-CCLHPLFOSA-N 490.501 7.993 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(Sc2c(C=O)c(-c3ccccc3)nn2C)cc1 587919770 WADQUCLICYUXKY-UHFFFAOYSA-N 458.970 6.113 30 1 JKEF COc1cc(-c2ccccc2)c(OC)n1-c1c(Br)cc(Br)c(Cl)c1C#N 587937006 ZRPYYPYYHKVHOL-UHFFFAOYSA-N 496.586 6.212 30 1 JKEF COc1ccc2c(c1)[C@@](CSc1nsc(C)c1C#N)(c1ccc(Cl)cc1)N(C(C)C)CC2 962092210 PPABFKITYDNEGH-RUZDIDTESA-N 484.090 6.288 30 1 JKEF C[C@]12CC[C@H]3C(=CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\OCC(=O)Nc1cccc(Cl)c1 1772623869 BXMOBYDVMAATKL-INPFZIIFSA-N 469.025 5.895 30 1 JKEF CCCCCCCCCCCCCN1C(=O)C(NCCC)=C(c2cn(C)c3ccccc23)C1=O 1857552818 GGYSOOQCHWGCMB-UHFFFAOYSA-N 465.682 6.569 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 2356459420 KYVIMLZITXJGDJ-PVSJVIDDSA-N 454.695 7.774 30 1 JKEF CC(=O)OCC[C@]1(C)[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)CC[C@@H]1[C@H](C)C=CCC(C)C 2356501679 KACVLZXOHRKDBS-VJXLBGNOSA-N 474.682 5.248 30 1 JKEF C=C(C(=O)O)[C@H]1CCC(=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C)CO1 2356539950 HJNULIFEXQNJKQ-GDLZYMKVSA-N 454.695 8.659 30 1 JKEF C#C[C@H](O)/C=C/CCCCCCCCC/C=C\C#CCCCCCCCCCC#CC#CC#CCO 14765206 OURGQUMQIFPFJQ-DNEWNMTGSA-N 486.740 7.121 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC)CC(=O)O)c2C#N)cc1 28897522 IGUNQZNGHPVGOO-UHFFFAOYSA-N 469.516 5.889 30 1 JKEF CCCCCCCCCCCCn1nnnc1[C@H](NC(=O)c1ccnc(SC)c1)c1ccccc1 36331307 VGRJIZZBOPIEFN-RUZDIDTESA-N 494.709 6.230 30 1 JKEF CCCCCCCCCCCCCCN1NN/C(=N\C(=O)Nc2c(C(C)C)cccc2C(C)C)N1 36349950 WCVVLTMQIQIXDW-UHFFFAOYSA-N 486.749 7.352 30 1 JKEF CCCCCCCCCCc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 38142632 GCYSHIKPUSQCCV-JSSZYCLJSA-N 489.620 6.047 30 1 JKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 64560208 RVBUYUAXMADMNF-CONSDPRKSA-N 496.179 10.220 30 1 JKEF CCN(Cc1ccccc1)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(C#N)cc1 82158986 OWKWMKTXCFEEJA-UHFFFAOYSA-N 479.559 5.471 30 1 JKEF C[C@]1(C2CCCCC2)O[C@@]23CC[C@@H]1[C@](N)(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@@H]3C1 85543152 UYLJHAKWGSNVDP-LTBZOKLZSA-N 491.716 5.515 30 1 JKEF biogenic,in-vitro C=C1[C@@H](C)[C@@H]2[C@H]3CC[C@H]4[C@@](C)(CC[C@@]5(C)C(C)(C)[C@@H](O)CC[C@]45C)[C@]3(C)CC[C@@]2(C)C[C@H]1O 95918883 XSIUZEYTOYRGHK-SLDIDQOVSA-N 456.755 7.386 30 1 JKEF biogenic,in-vitro COCc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2cscn2)cc1 96176773 YVTPKXDCORBUEF-DEOSSOPVSA-N 462.571 5.472 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccccc1F)=C1\C(=O)O[C@H](CO)C1=O 101515327 AHCPTFZLRYCIQU-NPJIAGGLSA-N 475.645 6.138 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCC[C@H](O)C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1CO 102194639 MJOYUOUJYWYDRU-XEYBOHFISA-N 490.725 5.082 30 1 JKEF Cc1nc(C(C)(C)C)sc1C(=O)Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1 103179323 XCNPHIUIXRJCHI-UHFFFAOYSA-N 450.405 5.142 30 1 JKEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)cc1 104077173 GRCFKUBKKKQORE-DWIXNPAZSA-N 481.976 5.827 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@]4(C)C[C@H](OC4=O)[C@]3(C)CC[C@@]21C 104363961 SSHDNSCEQSPWIM-XFMZQZHOSA-N 468.678 5.863 30 1 JKEF in-man CCCCCCC[C@H](O)CCCCCCCCCCCCCCCCCCCCCC(=O)CC 158191174 PMWIFCAKOPRVIG-YTTGMZPUSA-N 480.862 10.879 30 1 JKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)C2CCCCC2)[C@@]13C(=O)O 169373099 VVTSVLVKTYHZJW-RSYYVSTNSA-N 456.623 5.425 30 1 JKEF C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CC/C(=C(/C)CC/C=C(/C)C(=O)O)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 198489525 RISFNZXKDLHMHX-SOWSEWNGSA-N 468.678 7.558 30 1 JKEF O=C(c1cccc(C(F)(F)F)c1F)N1CCc2c(nc(C(F)(F)F)n2-c2ccccc2)C1 218397898 KCYQZSUNKYGTCN-UHFFFAOYSA-N 457.349 5.248 30 1 JKEF C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45O[C@@H](OCC)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C 255224663 KXRGVGZZPHDRMT-BKMPYCLWSA-N 482.749 7.462 30 1 JKEF COc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1/N=C/c1cccc(OC)c1O 473105959 VCBATBLATMNXEL-CXSDZNINSA-N 455.432 6.075 30 1 JKEF CCCCCCCCCCCCCCCCc1c(-c2ccccc2)nc2cccc3c2c1CC3 587214252 PRXOBPOZFPAGPG-UHFFFAOYSA-N 455.730 10.024 30 1 JKEF Cc1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(C)ccc2c1Br 587887812 ARWZIAWTDFOPEV-UHFFFAOYSA-N 475.213 6.236 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@H]1C(=O)C(OC)=C[C@]2(NCCc3ccc(F)c(C)c32)C1=O 962296749 HGMUXBROJSLCRS-SGLMJAJWSA-N 493.663 5.962 30 1 JKEF C=CCN(C[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)C(=O)OCc1ccccc1 962634165 HHBHRVCVJMZSQR-YTMVLYRLSA-N 467.613 5.299 30 1 JKEF N#CCCC[C@@]1(c2ccc(C(F)(F)F)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962668297 NXROHZXDSZDAJH-RPBOFIJWSA-N 467.491 5.290 30 1 JKEF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cccn2-c2ccccc2C(F)(F)F)N1 962693821 BBKFDKIZQVXFKG-QFBILLFUSA-N 472.360 5.342 30 1 JKEF Cc1ccc(CC[C@@]2(c3cccc(C#N)c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c(C)c1 962728208 CVHTUDVQZMFYNP-VPUSJEBWSA-N 462.515 5.697 30 1 JKEF Cc1nn(-c2ccc(Br)cc2)c(C)c1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963188308 AMCTYFZSFBUHLC-IAPPQJPRSA-N 497.440 6.464 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12/C(=C/N1CCc3ccccc31)C(=O)c1ccccc12 963208386 SYUIJCFSEBKGAG-JUSQBEGLSA-N 493.610 6.196 30 1 JKEF CCOC(=O)CC[C@]1(c2cc(C)c(C)cc2C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963209383 WLIGGOIDBKSYIG-IGYGKHONSA-N 466.625 6.322 30 1 JKEF CC(C)c1ccc(NC2=C(Cl)[C@]3(c4ccccc4C2=O)c2nc(Cl)cc4c2CCN3C4)cc1 963475043 ZMVAKWRRBPPWIO-HHHXNRCGSA-N 476.407 6.233 30 1 JKEF CCCCCCCc1ccc(C(=O)Nc2ccc3c(c2)[nH]c(=N)n3CCCc2ccccc2)cc1 1857537502 BXTSSMYFNWDQQM-UHFFFAOYSA-N 468.645 6.847 30 1 JKEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC(C)C)c(NC(=O)OCC(C)C)c1 1857561571 BTTWFTUXNUQDPJ-UHFFFAOYSA-N 469.557 5.875 30 1 JKEF N#Cc1cc(F)ccc1-c1nnc(CCC(=O)Nc2ccc3c(c2)c2ccccc2n3CCF)o1 1857650051 SALDZYCPUBFYLC-UHFFFAOYSA-N 471.467 5.396 30 1 JKEF CC1=CC2=C[C@H](C)C[C@@]23OC(=C(C)C3=O)CC(C)(C)C=C[C@@H]1OC(=S)Sc1ccccc1 1857742415 DDKKRHODDKLOAF-NIIFMQKASA-N 466.668 6.960 30 1 JKEF CNCc1cccn1-c1nc(-c2ccc(F)cc2F)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N 1857749613 CHDJIIZPQPKIGZ-UHFFFAOYSA-N 490.510 5.101 30 1 JKEF CCCCCCCCn1c(-c2ccc(-c3ccccc3)cc2)nc2cc(C(=O)OCC)ccc21 1857761415 UBVCBMUTDRJWMX-UHFFFAOYSA-N 454.614 7.908 30 1 JKEF Cc1nn(C)c(Oc2ccc(F)cc2)c1/C=N\OCc1c(Cl)c(-c2ccc(F)cc2)nn1C 1857765454 XMLDVUWQLRRFCH-PPDIBHTLSA-N 471.895 5.404 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCC#CC=CCCCCCCCCCCCCC=CC#CC(=O)O 2356337510 ZMWNVWAZCHBCGO-JGCGQSQUSA-N 492.744 8.152 30 1 JKEF COC(=O)C(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=NO)CC[C@]4(C)[C@H]3CC[C@@]12C 2356338180 OXWGTWVXLUZYDX-PCMCNJQPSA-N 483.737 7.957 30 1 JKEF CCCCCCC=CC[C@H](CCC[C@H](CCc1ccccc1)[C@@H](C(=O)O)[C@H](C)O)CCC(C)C 2356351229 SIIGHVRVURJMRC-XQVPNCLKSA-N 472.754 8.456 30 1 JKEF CC(C)CC[C@H]1C[C@H]2C[C@H](Cc3ccc(O)cc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c1cccc(CC=O)c1)CC[C@@H](C=CC(=O)O)Nc1ccc[nH]1 2356704089 HFTSENFMDZTTQE-IGKIAQTJSA-N 464.650 7.038 30 1 JKEF C=C1CC[C@](C)([C@H](C)CC(=O)C=C(C)C(=O)O)[C@]12CC[C@@H]1C2=CC[C@@H]2C(C)(C)C(=O)CC[C@]12C 2356720589 DEWPUKVVTOOKSM-SZFNITHJSA-N 466.662 6.707 30 1 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)C[C@@]2(C(=O)OCC)CCC=C12 95570524 GZHQVDBBXWIHPE-LXFBAYGMSA-N 468.638 5.129 30 3 JKEF CC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H](c2ccc(F)cc2)/C1=C(\O)OC(C)C 708165 BFASJJYSYMAMMB-XMJLURMMSA-N 453.941 6.633 30 1 JKEF COc1ccc(/N=N/C(=N\c2ccc(Cl)cc2)c2ccc(N(CCC#N)CCC#N)cc2)cc1 5582786 OUFIHLWQGWRMDT-FFMKPSFFSA-N 470.964 6.845 30 1 JKEF C[C@]1(C(=O)O)CC[C@@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC[C@@]43C)[C@H]2C1 13338956 GSEPOEIKWTXTHS-GUUQCNAPSA-N 486.693 5.385 30 1 JKEF in-man C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 28475082 RFVJOFBDXHQCBK-VGYPXPETSA-N 458.598 7.788 30 1 JKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cccc(Cl)c1 28902903 UHNJRKVMGGJKDS-UHFFFAOYSA-N 486.185 8.693 30 1 JKEF N#CCN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 29046153 PZHLUEBYOAPSNB-RDGATRHJSA-N 485.459 5.194 30 1 JKEF O=S(=O)(/N=C(O)/C=C/c1ccccc1Sc1ccc2ccccc2c1)c1cccs1 38452400 BYCBXQPBXJURRW-WYMLVPIESA-N 451.594 6.411 30 1 JKEF CCCCCCCCCCCCNC(=O)CC[C@H](C)OC(=O)OCCCCCCCCCC 43523605 FNQILOIUERKGLX-SANMLTNESA-N 469.751 8.486 30 1 JKEF COc1ccc(C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)Sc2ccc(F)cc2)cc1 64516532 OOKOHSDABKPYEH-BUVRLJJBSA-N 454.519 5.876 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(OC)c1 82230859 JSYSDSPWIHUHQJ-VFMINMIXSA-N 497.588 5.033 30 1 JKEF C/C=C/C(=O)OC[C@H](OC(=O)CCCCCCCCCCC)c1cc(OC)c(OC)c(OC)c1 95562956 MUPOXQCGPOLIAY-NRESZANFSA-N 478.626 6.337 30 1 JKEF CC1(C)[C@H]2CC[C@@]3(C)CC4=CC(=O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@H]3[C@]2(C)CC[C@H]1O 95914103 VNOKAWVKCFUZGK-RSYGJCKTSA-N 456.711 6.319 30 1 JKEF biogenic,in-vitro C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 96086093 LLEVBDQGRCWBIO-CFTGDHFYSA-N 454.695 6.933 30 1 JKEF in-vitro COc1cc(F)ccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1 96176371 NSZRNRQJVZFQAH-NRFANRHFSA-N 450.466 5.005 30 1 JKEF CC(C)N(/C(Cc1ccc([N+](=O)[O-])cc1)=N/P(=O)(Oc1ccccc1)Oc1ccccc1)C(C)C 102898972 CJISUXNXYHAPAZ-CYYJNZCTSA-N 495.516 6.921 30 1 JKEF Cc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc(C#N)cc3)n2)cc1 105181181 QOJNFOAPNKNIJS-YJYUAFMYSA-N 493.655 5.779 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CC 136833172 DIDIUHOFVAPJGZ-OIDHKYIRSA-N 492.961 13.611 30 1 JKEF CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(/C)CC/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C 137068115 PAFRQNXHHHYHMF-HKTGRMMASA-N 482.668 6.471 30 1 JKEF COc1ccccc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O 169705508 NRKWZUWZDDWWOK-SANMLTNESA-N 496.998 6.723 30 1 JKEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4C[C@H](OC(C)=O)[C@]3(C2)[C@@H]1OC(=O)/C(C)=C/C 238742833 WYQWNPMIEPGRRO-LESIHJJTSA-N 458.595 5.070 30 1 JKEF CC(=O)O[C@@]12C(=O)C(=O)C(=C(O)C1=O)C/C=C(/C)CC/C=C(\C)CC/C=C(/C)C[C@@H]2C=C(C)C 238783600 BFLVHVWVDWTKSG-NJOPFORTSA-N 468.590 5.597 30 1 JKEF CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)/C(=C(\O)OCC)C(=Nc2ccccc2)C[C@]1(C)O 254043203 JCQJROOXIVOBGT-UENXBMKASA-N 457.954 5.336 30 1 JKEF C=C1[C@H](C(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@H]([C@]3(C)CC[C@@H](C(C)(C)O)O3)CC[C@]21C 255202052 CGWUACFNBONANS-RCFNASHMSA-N 472.710 6.611 30 1 JKEF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587107379 JHOUGXNXUVCAKZ-CQSZACIVSA-N 481.393 5.265 30 1 JKEF C[C@H](c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130601 WJPWLLDEGWOCQT-SCSAIBSYSA-N 493.608 6.679 30 1 JKEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C2=C(OC[C@@H]2C)c2ccc3c(c21)CCCC3(C)C 587481250 AZUFRZGHSHZRIE-DFYVNMARSA-N 472.581 5.779 30 1 JKEF O=Cc1ccc(Sc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)s1 587897690 PLESFYBIPCHDJF-UHFFFAOYSA-N 460.407 5.729 30 1 JKEF CCc1ccc(OCC(=O)Nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2C(C)C)cc1 587902480 WSHGBFRJLKLKKC-UHFFFAOYSA-N 461.989 6.452 30 1 JKEF COC(=O)c1cnn(-c2ccc(C#Cc3cc(Cl)ccc3OC)cn2)c1-c1ccccc1Cl 587908166 MXOXBTSYZQIKDM-UHFFFAOYSA-N 478.335 5.436 30 1 JKEF CCc1ccc(/C=C/c2cc(C(=O)O)c3cc(C#Cc4cc(Cl)ccc4OC)ccc3n2)cc1 587908784 JBWAMBWGSYKHGE-UKTHLTGXSA-N 467.952 6.728 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(-n3cnnn3)cc2[nH]1 587965855 YZHTUGXRJSMLBN-XKEJGBKOSA-N 460.626 5.475 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634459 JYVOMVPLBDUZJF-WCYRKSIYSA-N 494.513 5.628 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1C1=CCNCC1 1772649001 JLEIGEVZERLPSH-RUZDIDTESA-N 492.501 5.184 30 1 JKEF COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccc(C#N)cc3)cc2)cc1 1857571926 WZSKNOTUTMVZRO-UHFFFAOYSA-N 458.517 6.823 30 1 JKEF CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N4CCOCC4)n3)s2)cc1 1857637664 SDGNNJCUCVFNCX-UHFFFAOYSA-N 494.665 5.604 30 1 JKEF CCC[C@H](C)C=C[C@@H](CC)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(CC)[C@H]3CC[C@@]21CC 2356340790 YHJPFTGIHHIHSS-CGHVCJDGSA-N 454.739 7.904 30 1 JKEF CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@@H](CCOC)CCC(C)C)c1)CO 2356365165 GOZMLMHHLVEIML-XMMPIXPASA-N 474.682 6.490 30 1 JKEF CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC(=O)C=C(C)C)CC[C@H]23)[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12 2356458035 DUDAGNQMEJGVDA-TWSJUBQCSA-N 498.704 6.600 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC(=O)[C@@]43C)[C@@H]12 2356472222 OXZVCLBRMKYHOG-QNYPNMQRSA-N 454.695 6.384 30 1 JKEF CC(C)=CC(=O)[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 2356525009 TYZVNQRTVOXOJE-KWGDXXMLSA-N 470.694 5.664 30 1 JKEF COC(=O)C1=CC[C@@H]2[C@](C)(CC[C@H]3[C@]4(COC(C)=O)CCCC(C)(C)[C@H]4CC[C@]23C)[C@H]1C=O 2356556436 ASDDNTIFAUVZTF-QOOHDRGPSA-N 458.639 5.513 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@@H](C(C)(C)O)CC[C@@]4(C)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2356670414 OJFLQTYBOGSXCL-OMIUWWRPSA-N 458.727 7.480 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC=C4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356753047 PEVJTJPKXXBEEK-DIGRVQOVSA-N 466.750 8.516 30 1 JKEF 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5.659 30 1 JKEF CC(=O)OC(/C=C/c1ccccc1)=C(OC(C)C)/C1=C(/c2ccccc2)SCCCSC1=O 109164386 UWMJYRJZPFKNII-HAXHCFGMSA-N 480.651 6.708 30 1 JKEF CCCCCCCCCCCCCCOC(=O)[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169622301 LIGFRGHIOUYNDC-CPCREDONSA-N 494.889 11.306 30 1 JKEF C[C@H]1C(=NOCc2ccccc2)[C@@H](C)[C@H](c2ccc(Cl)cc2)O[C@H]1c1ccc(Cl)cc1 195345665 KKOQDOZEGJQUTB-TVVQXOPJSA-N 454.397 7.651 30 1 JKEF COc1cc(C(F)(F)F)ccc1-c1cccc2cc(S(=O)(=O)ONc3nccs3)ccc12 261077163 BBALSZUTDPOUBM-UHFFFAOYSA-N 480.489 5.723 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 299814949 NIBNFSKXUCTRGP-NNSPOHCASA-N 479.705 7.431 30 1 JKEF Oc1nc2cc3nc(-c4cc(NN=Cc5ccccc5Br)ccc4Cl)[nH]c3cc2[nH]1 586978781 HIGKFMHRYZZUPO-UHFFFAOYSA-N 481.741 5.674 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2cc3c(cc2[nH]1)OCCCO3 586979046 PBBVRURWZRWCNR-UHFFFAOYSA-N 497.780 6.253 30 1 JKEF FC(F)(F)Oc1cc(Br)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090044 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CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1772646663 DQFLYJHQNQOUQC-DICHFOODSA-N 469.710 6.440 30 1 JKEF COc1cccc([C@H]2c3ccc4ccccc4c3OC(=NBr)[C@]2(Br)C#N)c1 1857581199 RUUWFDBOAGVLID-RXVVDRJESA-N 486.163 5.738 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc4)C3)CC[C@H](C3CCCCC3)[C@]2(C)[C@H]2[C@H]1C2(C)C 2356460383 RYHJGKNGEHUYEI-XDGWPUPDSA-N 486.784 8.779 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C(=O)C[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@H]12 2356565056 NLEUJEPQHSWETP-BQHXASRQSA-N 482.749 7.775 30 1 JKEF COC(=O)C(C)=CCC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356693159 ZUUOAJYKMKIDCY-ZNIPOBLNSA-N 482.705 7.019 30 1 JKEF CC(=C[C@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@@H]1C[C@H](O)[C@H]1[C@]2(C)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 2356696476 AYMSZJHDIUUULH-XQGFZSIYSA-N 472.710 5.696 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCCCCC=CCCCCCCC[C@@H](O)C#CC#CC#CCO 2356738978 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O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(O)c2ccccc12 587888732 PXLCLEGUPQFODX-UHFFFAOYSA-N 463.158 5.325 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(C#N)c(C#N)cc2[nH]1 587962565 YNQOCYNUXLPGDF-MDZDMXLPSA-N 460.710 9.057 30 1 JKEF COc1ccc2c(c1)[C@@H](c1cc(C(C)(C)C)cc(B3OC(C)(C)C(C)(C)O3)c1F)N(C(C)C)CC2 962092298 QFJPUTSQDBHNKU-SANMLTNESA-N 481.461 5.787 30 1 JKEF N#Cc1cccc(COc2cccc([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2)c1 963174126 GIZFFWLOLUFGSS-NFBKMPQASA-N 486.877 5.498 30 1 JKEF COc1ccc([C@@]2(c3cccc(N)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1OC 963188592 KJKVUENQVVWSPZ-MVSFAKPFSA-N 475.592 5.701 30 1 JKEF Cc1cc([C@]2(c3cc(Cl)ccc3Cl)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)ccn1 963198926 XCOPDJSFQQHMCM-URLMMPGGSA-N 484.430 7.112 30 1 JKEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(CC#N)c1ccc(I)c(F)c1OC 963238954 IESYUHORFODZMP-OYHNWAKOSA-N 478.349 5.253 30 1 JKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1ccc(-c2cncc(C#N)c2)cc1 963842486 XMKLFWMSOVFGQF-SHQCIBLASA-N 483.568 5.655 30 1 JKEF O=C(/C=C/c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1ccc(Br)cc1 1772611624 KDVSRPGREUXYCW-NYYWCZLTSA-N 463.762 7.290 30 1 JKEF CCCCCCCCCCCCNCc1ccc(CNC(=O)c2csc3ncnc(O)c23)cc1 1857596217 YIRXWVQFSJXDRB-UHFFFAOYSA-N 482.694 6.337 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(=O)O 2356323177 JICYAOVVIDYKJQ-BRLHHDSISA-N 470.694 6.723 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O)C(=O)O 2356403115 ZNDCXCGTAALLTP-YZQXJEGGSA-N 470.694 6.723 30 1 JKEF CCCC(=CC(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)CCC(C)=O)c1)CO 2356494112 SOCPUQURSJUBGG-QHCPKHFHSA-N 474.638 5.423 30 1 JKEF C=C1CC(C)(C)C[C@@H]2C3=CC[C@H]4[C@](C)(CC[C@H]5[C@@H](C)[C@@H](O)CC[C@]54C)[C@@]3(C)CC[C@]12C(=O)O 2356742671 QLPGHFWZYCONNA-VKKDNDMVSA-N 454.695 7.010 30 1 JKEF CCCCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](Cc1ccccc1)C[C@H]1CC(O)=CC(=O)O1 2356758962 VTRUPDHIDYIYGA-ASUDMDKOSA-N 474.682 6.416 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 2731790 XDUORYCCTDHSHT-KKKOCZFWSA-N 451.950 6.201 30 1 JKEF CCCCCCCCCCCCC(C)(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 14263369 JIIZPEMIXUVDNL-UHFFFAOYSA-N 475.714 9.248 30 1 JKEF C=C(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 27524785 XTNACZMKNVUNAA-ROUWMTJPSA-N 458.727 5.970 30 1 JKEF COC(=O)[C@@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 29553283 KBMLCSZYTYWMKS-KXYGFUHTSA-N 466.706 7.306 30 1 JKEF COc1c(CN(C)C)cccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1 40411726 ZBGKNKIERAXNKR-UHFFFAOYSA-N 467.598 6.439 30 1 JKEF CCCCCCCCCCOc1ccc(C(=O)Cc2ccccc2C(=O)O)cc1CCC(=O)O 43307560 KVGWYYCTELGGIH-UHFFFAOYSA-N 468.590 6.347 30 1 JKEF O=C(/C=C/c1c(F)cccc1Cl)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1O 84690394 MUUASPULUUQXGT-VAWYXSNFSA-N 463.896 5.300 30 1 JKEF COc1ncccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 96176723 QWHDITCOJSLFIG-QHCPKHFHSA-N 462.571 5.642 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 104007685 VEPFGAFCHJIORB-QUJHSJSKSA-N 451.906 5.444 30 1 JKEF C=CC[C@@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)[C@@H]3CC[C@H]12 118919923 CUMMPTUSXJVGQK-HYWHAEFNSA-N 456.799 8.907 30 1 JKEF N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1Cl 219597716 JUHXMUXDKJZLTR-UHFFFAOYSA-N 485.779 7.674 30 1 JKEF N#Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2cc1C(F)(F)F 587141146 YECUSENDIQHWGY-UHFFFAOYSA-N 478.402 5.199 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCc3ccsc3C#N)cc2)N1 587844104 MEQOYKCJZZKMFL-MCMMXHMISA-N 457.368 5.724 30 1 JKEF CCCOc1cc(NC(C)C)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878333 YFALWILYBYOBEA-UHFFFAOYSA-N 478.376 5.221 30 1 JKEF CC(C)(C)OC(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1F 587894552 OJMRGCOQLJTGAN-UHFFFAOYSA-N 469.315 5.329 30 1 JKEF C=CCc1cccc2nc([C@@H](OC(=O)c3ccc(C)cc3)[C@H](OC(=O)c3ccc(C)cc3)C(=O)O)[nH]c12 587954013 YOZVMSYQIGHYKM-DQEYMECFSA-N 498.535 5.117 30 1 JKEF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](Cc2cc(F)cc(F)c2)(C(F)(F)F)N1 963177332 JPGRUWXIIMFSPY-DYVFJYSZSA-N 473.747 5.236 30 1 JKEF COC(=O)c1ccc(OC(C)C)c([C@]2(C)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963190718 NWXSKKMVTJVFHE-UHSQPCAPSA-N 454.570 5.647 30 1 JKEF CCN(CC)c1cccc(B2OC(C)(C)C(C)(C)O2)c1[C@H]1c2cccc(Br)c2CCN1C 963281229 QTMPWTSOIKFZAG-XMMPIXPASA-N 499.302 5.172 30 1 JKEF N#C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1 1772594273 RUYGSYJDDNDDOC-MUFRIFMGSA-N 452.314 5.554 30 1 JKEF C[C@H](NC(=O)C1(C#N)CC1)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@H](F)C2)cc1 1772650177 WVNZZLAANZEHMN-CODAWKSHSA-N 483.534 5.228 30 1 JKEF CCCCCCCC[C@H](SCCC(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857581174 ALZHIGGAPKSQHQ-MBTGVBAESA-N 476.683 7.201 30 1 JKEF 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VVFKJCSQWFALCI-FGVXUPOYSA-N 454.659 5.767 30 1 JKEF C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 28704976 DGLGSOVFFXQQCA-NPMXOYFQSA-N 493.843 6.212 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 38910874 ASOUKQDZWGOCBR-CAUCOEDTSA-N 470.694 7.494 30 1 JKEF endogenous,in-man CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 40762566 VZRIIPWYZCJJHH-RJDCHJCRSA-N 485.709 6.674 30 1 JKEF CCCCCC/C=C1/C[C@](CO)(COC(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC1=O 44417263 LVZRLEYPGJSWRL-YFZFIYPXSA-N 472.666 6.788 30 1 JKEF COc1ccc(/C=N/OC[C@@H](CN2CCCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 45298943 IVZPMNSHGZWKFR-LBYSXPAKSA-N 480.605 5.079 30 1 JKEF CCCCCCCCOC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC 73406829 RMXJSOADKNKNFK-VWLOTQADSA-N 456.708 7.540 30 1 JKEF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@]45C)CC3=CC(=O)[C@@H]12 95914111 QLFHDTVFRVKLCZ-KYIMHRDBSA-N 472.710 5.291 30 1 JKEF biogenic,in-vitro N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccc(C(F)(F)F)cc5)C[C@@H]3N4)cc2)c1 100108632 ZTPNIZXKMRRHNE-UBRQYEGLSA-N 462.475 5.216 30 1 JKEF Cc1nn(-c2ccccc2)c(Sc2ccc(F)cc2)c1/C=N/OCc1ccc(Cl)nc1 103207786 BQJGZBZQHDAKJS-MZJWZYIUSA-N 452.942 6.070 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]12 118937403 QGJZLNKBHJESQX-CPEFZGGASA-N 456.711 7.090 30 1 JKEF endogenous,in-man O=C(Nc1cc[nH]c(=O)c1)c1c(Oc2ccc(F)cc2F)cc(C(F)(F)F)cc1C(F)(F)F 143160153 FPKSPIQOEJACSE-UHFFFAOYSA-N 478.295 5.735 30 1 JKEF CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1 195524006 VUXAWPQCXOUQMJ-FLWNBWAVSA-N 497.488 6.295 30 1 JKEF CC(=O)O[C@H]1CCC2=C(C(=O)C[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C 238750190 UFEYYRUHVVSPMK-RNJALAISSA-N 482.749 8.063 30 1 JKEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@]12C 255222986 KNOGSODQMVSFAW-WEHGUYHBSA-N 464.602 5.808 30 1 JKEF O=C(c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)F 587645324 PUAKLYSYDHZAFR-UHFFFAOYSA-N 476.173 5.746 30 1 JKEF C=CCn1c2ccccc2n2nc(C)c([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c12 587799406 ZCNXEOUKMMQCRV-JBEBIEQOSA-N 467.386 5.483 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ncc(I)cc1OC(=O)OC(C)(C)C 587918067 ZDWCIEKCSDDTBR-UHFFFAOYSA-N 485.705 5.062 30 1 JKEF CN(C)/C=C1\C(=O)C[C@H](c2cccs2)C[C@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962630398 JUZUACNUSXTANZ-UYEPTVBXSA-N 483.681 5.283 30 1 JKEF Fc1cc([C@@]2(C(F)(F)F)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc(F)c1F 962948910 BOLYCMHOCXCIEP-LJQANCHMSA-N 469.347 5.580 30 1 JKEF CCCCCCCCC[C@@H](C)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963142557 QCDYVQVBNJYWTJ-AJTFRIOCSA-N 480.693 7.193 30 1 JKEF CCCCCCCCCCCCCCCC(=O)NN1C(=O)CS[C@H]1c1ccc(OC)cc1 1857633654 NCVVMDLESCASRR-SANMLTNESA-N 462.700 6.782 30 1 JKEF CC(C)(C)c1ccc(Oc2ccc(-c3cn([C@H]4CCN(C[C@@H]5CO5)C4)c4ncnc(N)c34)cc2)cc1 1857667914 ZOVGJOZJMSQDJH-XUZZJYLKSA-N 483.616 5.416 30 1 JKEF COc1cc([C@@H](CC=C(C)C)SC(=O)c2ccc(C)cc2)c(OC)c2c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c1ccc(C)c(=O)o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c1ccc2nc(Cl)c(/C=N/N3C(=O)/C(=C/c4ccc(N(C)C)cc4)N=C3c3ccccc3)cc2c1 5596607 WWRITSFANDFVDD-SGHMZTNKSA-N 493.998 5.927 30 1 JKEF Cn1cncc1[C@H](OCc1nc(Cl)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 13489607 JVWHVGIRXILXMU-XMMPIXPASA-N 474.351 5.838 30 1 JKEF in-vivo C=CCNc1nc(NCC=C)nc(NCC2CCN(C3c4ccccc4CCc4ccccc43)CC2)n1 13650772 YMQYNTHNGWIRKL-UHFFFAOYSA-N 495.675 5.080 30 1 JKEF CCCCCCCCCCCCC[C@H]1CC(=O)NCCCNCCCCCNCCCN1 14141383 CHBXVQCQGXITBR-SANMLTNESA-N 452.772 5.295 30 1 JKEF Cn1nccc1CNc1cc(Br)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 14977395 MAYWOFDKFGTRIG-UHFFFAOYSA-N 485.748 5.751 30 1 JKEF Cc1ccccc1-c1cc(-c2ccc(F)cc2)c(C#C[P@](=O)(O)C[C@H](O)CC(=O)O)c(C(C)C)n1 26720115 XLIYPOKPLCCYDR-OAQYLSRUSA-N 495.487 5.402 30 1 JKEF CCCCCCCCCCCCc1cc([C@@H](C(=O)Nc2ccc(F)cc2F)c2ccccc2)no1 36331510 ANRLHVHTJNGXHQ-NDEPHWFRSA-N 482.615 8.187 30 1 JKEF CCCCCCCCCCCCCCCC(=O)NCCCNCCCNCCCCNCCCN 43101130 VPBAXPWCSMTECB-UHFFFAOYSA-N 497.857 5.262 30 1 JKEF O=C(/C=C/c1cccs1)c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 45291182 QDDIFWJRMBVZKE-ISLYRVAYSA-N 490.592 7.060 30 1 JKEF C[C@H]1C(=NOCc2ccccc2)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 58590199 CFOOEEQPCBOZEZ-PWAJYCBGSA-N 453.413 7.224 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@H]3O)[C@H](C)C(=O)O 66252329 TWISSXUWVGIUBP-IFMHMQNNSA-N 470.650 5.368 30 1 JKEF N#Cc1ccc(-c2csc(N3CCC[C@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)n2)cc1 82194160 HQGDRJUFGOEBHZ-NDEPHWFRSA-N 492.648 5.989 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C 85508105 MFXZZHIZDYBJQM-UHFFFAOYSA-N 466.835 10.958 30 1 JKEF biogenic,in-vitro CCCC1(CCCC(=O)CC(=O)/C=C/c2cc(OC)c(O)cc2Cc2ccc(N)nc2)CCCC1 85630720 VBENBPTUBXTITJ-MDZDMXLPSA-N 478.633 6.041 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC 95558677 NTZOAVPOMSIVDA-QHCPKHFHSA-N 454.655 7.878 30 1 JKEF C=C(C)[C@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 95619964 ASOUKQDZWGOCBR-VXWUABIOSA-N 470.694 7.494 30 1 JKEF endogenous,in-man COCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2cccs2)cc1 96176581 DKRVTMOBBFWHKT-QHCPKHFHSA-N 463.555 5.523 30 1 JKEF C[C@@]1(OC[C@@H]2CO2)c2ccccc2-c2c1c(C(F)(F)F)nc1ccc(Br)cc21 96907759 YDFIAVZWOHFZRY-FKIZINRSSA-N 450.254 5.675 30 1 JKEF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@@H](C2)N3Cc2ccoc2)c2cccc(C#N)c2)cc1 101012335 MWISESQRCDFQRU-SVBPBHIXSA-N 451.570 5.530 30 1 JKEF CCO/N=C(\CC)C1=C(O)C[C@H](c2ccc([C@@H]3CC(=O)C(/C(CC)=N/OCC)=C(O)C3)cc2)CC1=O 101968171 HZUHSUSNQSTCOI-IVSDQUBFSA-N 496.604 5.809 30 1 JKEF CCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 103296467 ISDHDETWWXDBOQ-DEOSSOPVSA-N 472.582 5.687 30 1 JKEF C#C/C=C\CCCCCCCCCCC#CCCCCCCCCC[C@@H](O)C#CC#CCO 142580742 MJRYMHVVDZNHNP-WDKBPJLCSA-N 450.707 6.951 30 1 JKEF COc1ccc(C(=O)/C=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c2c1C=CC(C)(C)O2 169311472 IKSBWYHSDUHWET-GXDHUFHOSA-N 483.995 7.432 30 1 JKEF CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CSc2ccccc2)[C@@]13C(=O)O 169358674 UENBHKAXZMSVEI-JHGFHEEPSA-N 496.669 5.637 30 1 JKEF C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@](C)(COC(=O)/C=C\c3ccc(OC(C)=O)cc3)[C@@H]2CC[C@@]1(C)O 238736341 IHZJKNBNGKTJDC-JPKSUSABSA-N 494.672 6.664 30 1 JKEF CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C(O)C(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 238757445 KAJVLGISYADNLD-YDFRXQMCSA-N 456.711 7.234 30 1 JKEF CC1(C)CC[C@]2(C=O)[C@@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 238779061 KXPGLTQQRPXDSS-QEFZUCKTSA-N 456.711 6.319 30 1 JKEF C=C(C)CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 255222108 JZDZRWQPLPLXJE-QQZNNCSMSA-N 476.742 5.471 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@]21C 257451991 JCGXIYQLRYPHDG-XZYIXNFCSA-N 456.711 6.320 30 1 JKEF endogenous,in-man CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299864562 MLZCNLXURPIRIF-LJAQVGFWSA-N 476.620 6.274 30 1 JKEF CCCCCCCCCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354803 OUPOSYMGXASNSX-IGYGKHONSA-N 474.616 8.317 30 1 JKEF CC(C)(NCc1ccccc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884554 MPNDEIFOBKDCJL-UHFFFAOYSA-N 465.424 5.729 30 1 JKEF COc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2cc1Cc1ccccc1 587885278 ZZANHHDTGMMAKJ-UHFFFAOYSA-N 489.402 5.851 30 1 JKEF CC(C)=CC(=O)[C@H](O)[C@@H](C)[C@@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 685935320 MCDMXWYRSDKLQF-MKDXQTJISA-N 454.695 6.693 30 1 JKEF biogenic,in-vitro C=C(C)COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1OCC 962921335 GVPUXGNISFFYSE-IGKIAQTJSA-N 475.541 5.226 30 1 JKEF COc1ccc([C@@H](C#N)c2ccc([C@]3(c4ccc(F)cc4)NCCc4c(C)ccnc43)cc2)cc1 963069353 DUFRHFQQXMGWKF-MFMCTBQISA-N 463.556 5.631 30 1 JKEF C[C@@]1(c2cccc3c2OC(F)(F)C(F)(F)O3)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963181512 OOGJZWMYANZSBN-GTNSWQLSSA-N 499.766 5.178 30 1 JKEF CCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O 1772588886 PHQBODASZGDVHB-CQSZACIVSA-N 460.567 5.322 30 1 JKEF CCN(CC)CCC[C@@H](C)Nc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12 1772635055 MIKVKBIUWPKWIW-LJQANCHMSA-N 493.577 6.967 30 1 JKEF Cc1noc(-c2cc(C#N)ccc2[C@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C)n1 1772640421 ZYSMUTBTFSIQSA-QFIPXVFZSA-N 493.445 5.166 30 1 JKEF COc1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1OC 1857539849 NNXJNANTCQTVFZ-UHFFFAOYSA-N 493.510 5.154 30 1 JKEF C=C1C(=O)O[C@@H]2CC([C@H](C)CC[C@H](C)OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)=CC[C@H]12 2356329973 NODRESUTQYDEFI-KEPDTHDCSA-N 466.496 5.257 30 1 JKEF C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356413865 BITCYKVOTUANQG-CIGRZLROSA-N 488.753 5.327 30 1 JKEF COC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@@H]1[C@@H]3O[C@@H]3[C@H]3[C@](C)(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]43C)[C@]1(C)CC2 2356508861 SVCHRSBIXYNQEX-QIVHDGOQSA-N 486.737 6.389 30 1 JKEF CCCCCC=CC(C)=CC=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)CO)C[C@]2(C)[C@@H]1C 2356544900 HVMGZGISBALRNN-RBXUOTSDSA-N 458.639 5.232 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356649056 XSOLHWFIHOJDTB-UDHCRLOLSA-N 484.809 9.232 30 1 JKEF C=C(C)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]5[C@@H](C(=C)C)CC[C@@]5(C)CC[C@@H]4[C@H]3CC[C@H]2C1(C)C 2356708291 JWZNYOFRAPBNJY-DCFGTZCOSA-N 452.767 9.193 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)C[C@H](CCO)[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@]23C 2356829774 JBUSJVVAYAIOQG-FMULUOQZSA-N 475.717 6.296 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H]4O[C@@H]4[C@@H]4C(=CC[C@]5(C)CCC(C)(C)C[C@H]45)[C@]3(C)CC[C@H]2C1(C)C 2356839184 LRRFRJWWLUJBGN-ZKUOXZKZSA-N 468.722 7.337 30 1 JKEF CC(=C[C@@H]1C[C@H](C)[C@@H]2[C@H](C[C@]3(C)C4=C5[C@H](C[C@]23C)OC2=CC(=O)C(C)(C)[C@H](CC4)[C@@]25C)O1)C(=O)O 2356848680 PHIOHRMDHKHEJV-MSJFFYGBSA-N 480.645 5.852 30 1 JKEF Cc1ccccc1C1(O)CCN(CCC[C@@]2(C#N)c3ccccc3CSc3ccccc32)CC1 13801986 IYXCAMJFHKALAM-GDLZYMKVSA-N 468.666 6.174 30 1 JKEF N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1OCc1ccccc1 27526148 ADQMDQVZOSPWJP-XMMPIXPASA-N 475.032 6.290 30 1 JKEF O=C1CC[C@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1 34633822 GFKGHNYRKPBMSP-XIFFEERXSA-N 493.647 6.316 30 1 JKEF COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C#N)s3)c2cc1OC 40753479 PYVMYBZZIWFCPE-UHFFFAOYSA-N 459.449 5.574 30 1 JKEF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1SCCCCCCC(=O)NO 45356745 IXWWFHBAOSNFBD-UHFFFAOYSA-N 478.977 5.723 30 1 JKEF COc1cc(-c2nnc(SCc3ccccc3)n2/N=C/c2ccccc2)cc(OC)c1OC 84668960 FXIDBGDWHAZZBK-WGOQTCKBSA-N 460.559 5.145 30 1 JKEF Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCC[18F])cc2)c2cccc(C#N)c2)nc1 100067728 XIYPJXKEMLKFMD-MSNFMOCCSA-N 488.594 5.299 30 1 JKEF C[N+]1(CCOCc2ccccc2)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 102974155 SLBVQHAXBVZJFE-WWIDPCIWSA-N 465.661 6.491 30 1 JKEF Cc1ccc(-n2nc(C)c(/C=N/OCc3ccc(Cl)nc3)c2S(=O)(=O)c2ccc(F)cc2)cc1 103218347 LLNXWZHIROKANU-CCVNUDIWSA-N 498.967 5.060 30 1 JKEF CC1=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H](c2ccc3c(c2)OCO3)/C1=C(\O)OCCOC(C)C 104089399 QUTZBLPZLVRLCW-WGBWUQNOSA-N 495.597 5.647 30 1 JKEF CC1=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H](c2ccc(Cl)cc2)/C1=C(/O)OCCOC(C)C 104097193 PEGJSPPWUQXUOK-MHHCFKBQSA-N 486.033 6.572 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)C(=O)O 118937203 HTNUCKDQVIZWMJ-ANGGMMEKSA-N 468.722 7.688 30 1 JKEF endogenous,in-man CCC(C)(C)C[C@@H]1CC([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)=NO1 195294910 NVMSUMKCADZEIG-GBTXKHDWSA-N 455.639 5.882 30 1 JKEF C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CC(=O)c2ccc(-c3ccc(C#CC)s3)s2)[C@H]2C(=C)CC[C@H]12 238737845 WKQBNYGTPIGLMV-FGEIAMOWSA-N 478.635 5.626 30 1 JKEF CN1C[C@@H]2[C@H]3CC[C@H](C(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253712511 ZZTHGPFXLVWJQY-UPZTUPFZSA-N 496.695 6.149 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5=CC[C@]43C)[C@@H]12 255230786 LYNDKOFNTOBMRU-CDHLBHKFSA-N 466.750 8.516 30 1 JKEF C/C(=C\CC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 257399960 CTZUXTNMDDRMNB-KLNJOUTQSA-N 468.678 6.931 30 1 JKEF endogenous,in-man C/C(=N/OCCOc1cccc(C[C@@H]2SC(=O)NC2=O)c1)c1ccc(-c2ccccc2)cc1 473128608 CSMNYNDOVNCNHN-LKSMXUKOSA-N 460.555 5.067 30 1 JKEF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12 587092460 PGTMIZKVXARXIB-UHFFFAOYSA-N 486.347 6.123 30 1 JKEF CCCCCCCCOc1cc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2cc1Br 587166912 JUYBKQJBSSPGGS-SEYXRHQNSA-N 488.401 6.856 30 1 JKEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587189768 DMSLHVNQFZBSQM-AWEZNQCLSA-N 486.475 5.394 30 1 JKEF C=CCOc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(O)c1 587349626 IUMAWCOTOGPPTR-DGPALRBDSA-N 482.507 6.104 30 1 JKEF COc1cccc(-c2c(CCC=O)c(CNC(=O)OC(C)(C)C)nc3c2oc2ccccc23)c1 587360182 KKKOLCYXFYWELM-UHFFFAOYSA-N 460.530 5.813 30 1 JKEF CCCCCCCc1cc2c(O)nc(O)nc2nc1-c1c(O)cc(O)cc1CC(=O)OCCCCC 587559995 SJKROMQGFMXCDW-UHFFFAOYSA-N 497.592 5.303 30 1 JKEF CCOc1ccc(C=Nc2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cc1 587573176 RXUQHVWARXRQMZ-BHBYDHKZSA-N 479.532 6.419 30 1 JKEF O=C(c1c(-c2ccc3c(c2)OCO3)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)(F)F 587625613 HOTOJWMWJFBJBE-UHFFFAOYSA-N 469.259 6.346 30 1 JKEF CCOC(=O)c1c(-c2c(F)c(F)c(F)c(F)c2F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625921 MVTRVTOVADUVRA-UHFFFAOYSA-N 491.256 6.745 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(C#Cc4ccccc4)ccc32)N1 587780098 YIXSPQJGPBVQPP-WGDIFIGCSA-N 461.378 5.497 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(Br)c(Br)c2)cc1 587901623 LAPRYVSNRFZZER-UHFFFAOYSA-N 492.594 7.066 30 1 JKEF COc1ccc2cc([C@@H]3C4=C(CC(C)(C)CC4=O)Oc4nc5c(c(N)c43)CCCC5)c(Cl)nc2c1 653888093 YZBJWXLUMOVPQH-JOCHJYFZSA-N 490.003 5.920 30 1 JKEF CCCCCCCCCC(=O)Nc1ccccc1[C@]1(C)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962644667 ZAIHZBJVVQBODL-SMSORMJASA-N 480.693 6.923 30 1 JKEF C[C@]1(c2ccccc2NC(=O)OCC(F)(F)F)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194699 OEQUXLRTCWFTBV-AOYPEHQESA-N 479.502 6.184 30 1 JKEF COc1ccc([C@@]2(c3cccc(Cl)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1OC 963195585 PBNHSJMMZQXMFE-IZEXYCQBSA-N 495.022 6.772 30 1 JKEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)c1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)cc1 963230424 PJGBXEDBIBHIMT-SBDTWEFLSA-N 492.663 6.618 30 1 JKEF CC(=O)/C(=C1/Nc2ccccc2O1)[C@@]1(C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963915427 NBCXPMUUMSWNIH-LJHLSWCZSA-N 492.572 5.152 30 1 JKEF CCCCCCC[C@H](C)CCCCCCCCC=CCCCCCC[C@@H]1OC[C@H](N)[C@H]1O 2356342296 OUKNGSYCVUDFOT-XFTNXAEASA-N 451.780 8.088 30 1 JKEF COc1cc2c(cc1O)[C@@H](c1ccccc1)C#CC[C@@H](CCC1CCCCC1)C(=O)CC(=O)CC2 2356356584 MGXRNCQLNSQOER-RPLLCQBOSA-N 472.625 6.377 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1C[C@H]3O)[C@@H](C)C(=O)OC 2356383376 KREJDSDDOCJSGN-JRYPDHHCSA-N 484.677 5.456 30 1 JKEF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H]3C[C@H](c4ccoc4)OC(=O)[C@@H]3C[C@H]3O[C@@]321 2356429260 POKIEKCMROSFHJ-AJVKOXQASA-N 494.628 5.448 30 1 JKEF CC1=C(C)[C@]2(C)CC[C@@H]3[C@](C)(CC[C@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)[C@H]2CC1=O 2356489495 ZYHNGVBJNTUORM-CAADLIOISA-N 468.722 7.832 30 1 JKEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4C[C@@H](O)[C@@]3(C2)[C@H]1OC(=O)C=Cc1ccccc1 2356594837 JJIZLCQMLRAKMR-GKHPXIIASA-N 464.602 5.246 30 1 JKEF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@]3(C=O)CC[C@]12C 2356604813 HDXSEJMHFIDKAU-YEIMORAOSA-N 468.678 5.872 30 1 JKEF C=C[C@](C)(CCC=C(C)C)N1CC=C2C[C@H](COC(C)=O)NC(=O)[C@H](C(C)C)N(C)c3cccc1c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c1ccc(C)c(=O)o1)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 1858422 CXOJYPVZDPNKAI-PNAQCZNYSA-N 462.630 6.625 30 1 JKEF O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)CC2=C1C(=O)[C@@H]1CC(Cl)=CC=C1N2Cc1ccccc1 27094985 LOGZNNKVHKBWEB-GHTZIAJQSA-N 483.917 6.517 30 1 JKEF C=C(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 40423491 NGQPTWABWXZNJV-UHFFFAOYSA-N 487.818 7.880 30 1 JKEF CCCCCCCCCCCC[n+]1c(N)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc21 44246923 YQIMAUFWKQQQEV-UHFFFAOYSA-O 461.501 7.787 30 1 JKEF COc1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(NCc3ccccc3)c2C#N)cc1OC 48999852 OJJMYKHPXVZIKR-UHFFFAOYSA-N 475.592 6.795 30 1 JKEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 82230868 KSWUSWYPYALQRW-FMHQABDKSA-N 490.940 5.043 30 1 JKEF O=C(/C=C/c1ccc(CN(CCCCOc2ccccc2)Cc2ccc(-c3ccccc3)cc2)o1)NO 96915100 FOHOQJDWBHNTJJ-FMQUCBEESA-N 496.607 6.327 30 1 JKEF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCC 100167223 LNZYYCFZPLZOEF-SVNQLWEDSA-N 474.814 10.820 30 1 JKEF CCCCCC/C(S)=N/C/C(S)=N/C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 100665021 FNZKCWXEVYFTES-XQSIDRLNSA-N 454.702 5.608 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 101924635 KOUAOLMIHRUYDC-RJZGLOQKSA-N 491.584 5.868 30 1 JKEF CC1=CC[C@@H](/C(C)=C/C=C/C(C)=C2\C(=O)C[C@H]3[C@]2(C)CC[C@H]2C(C)(C)C(=O)CC[C@@]23C)OC1=O 141080268 SZTYRCIANMNHDG-NGTNVEHXSA-N 464.646 6.468 30 1 JKEF Cc1c(/N=C/CCNCC/C=N/c2c(C)c(O)c3ccccc3c2O)c(O)c2ccccc2c1O 169716715 CIAIAYIQUNOHLO-KUGLDEIXSA-N 471.557 5.907 30 1 JKEF C=C(CC(=O)C[C@@H](C)[C@]1(C)CC=C2C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(=O)O 255247499 NPBADLOLWPOOEX-YWQAYHSKSA-N 468.678 6.499 30 1 JKEF CCCCCCCCCCCCCCCCN1C=CC(=C/C=C2/C(C)=Nc3ccccc32)C=C1 367722012 WRMDHLBKUYLKFQ-SWKFRHMKSA-N 458.734 9.927 30 1 JKEF C#CCN(Cc1nc2cncc(Br)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587190310 JSYAHJRPVJAOPK-UHFFFAOYSA-N 487.357 5.105 30 1 JKEF C[C@@H](c1ccccc1)N(Cc1nc2cccc(C#N)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587200689 LGPXBAKGIGOKPA-NRFANRHFSA-N 498.586 6.947 30 1 JKEF 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C[C@@H]1CCCN1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 28649845 MREHXEUMQYTOBY-DHROAJCRSA-N 495.042 6.179 30 1 JKEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C=O)CC[C@]3(CO)[C@H](O)C[C@]21C 33903705 QKTVVYNZVLXBAT-TVFWEJSYSA-N 472.710 5.291 30 1 JKEF Cc1cc(SC2=C(O)O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 38146877 XGPBCSMJXRCFSG-NDEPHWFRSA-N 484.658 6.327 30 1 JKEF CCN/C(=N/c1ccc(OCCn2c3ccccc3c3ccccc32)cc1)SCc1ccccc1 40394310 BNVTVUJHKZCRAH-UHFFFAOYSA-N 479.649 7.404 30 1 JKEF O[C@H](CN(Cc1cccc(OC(F)(F)F)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F 43888795 XFXPUWOLCHWDGB-MRXNPFEDSA-N 477.323 5.409 30 1 JKEF CC(OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1)(C(F)(F)F)C(F)(F)F 45364347 SMGQUGAHPLFTAC-UHFFFAOYSA-N 457.330 5.205 30 1 JKEF CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5[C@]4(C)CC[C@@H](O)[C@]5(C)C(=O)O)CC3=CC(=O)[C@@H]12 95914107 PZUQEBIOBVCCSP-MHCYXKFCSA-N 486.693 5.383 30 1 JKEF biogenic,in-vitro 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95588337 NQTFBXHYBFVOML-FDAWAROLSA-N 470.491 5.878 30 1 JKEF Cc1cc(C)c(-c2nc3c([nH]2)COC(C)(C)C3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150286923 PQSKSXKVISIJDS-UHFFFAOYSA-N 468.601 5.436 30 1 JKEF CN1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)ccc3C3CCC3)[nH]c2C1 150288242 LKCUREPCRHDFAL-UHFFFAOYSA-N 479.628 5.224 30 1 JKEF C#Cc1cccc(Nc2ncnc3cc(NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)ccc23)c1 169326603 YADIGKCHRAOMOI-UHFFFAOYSA-N 498.546 5.442 30 1 JKEF CC(C)=CCC/C(C)=C/COc1ccc(C(=O)/C=C/c2ccc(OCCN3CCCC3)cc2)cc1 169335184 TVSXOSWRRMXUKV-YOVUYRJPSA-N 473.657 7.129 30 1 JKEF C=CCCC/C=C(/C)CC1=C[C@@H]2[C@@H](CC(CO)=C[C@H]3[C@H]2[C@H](C)C[C@@H]2[C@@H]3C2(C(C)=O)C(C)=O)C1=O 169372381 ABLKAXPJAZKGIO-CFZONZAQSA-N 464.646 5.426 30 1 JKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2C(F)(F)F)c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c2nc(C)c(C)cc21)=NO[C@H](C)CN1CCCCc2nc(C)c(C)cc21 299813659 INEWYSBMTXAZSW-JOCHJYFZSA-N 463.670 5.477 30 1 JKEF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587118392 NBDLNNKPIDIZBB-VIFPVBQESA-N 491.930 5.811 30 1 JKEF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1ccc(OC)cc1F 587626897 YLURALOLAVFJQU-UHFFFAOYSA-N 463.305 5.371 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2nc(/C=C/c3ccc(N(C)C)cc3)cc(C(=O)O)c2c1 587908882 KUVPQRZJNVYWAJ-VZUCSPMQSA-N 482.967 6.231 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587962627 HOTJVKVRRDBTOR-IMFOHGGOSA-N 452.042 7.025 30 1 JKEF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(F)cc2OC(F)(F)F)N1 963181168 NXKQFVOEZQFXBB-DZGCQCFKSA-N 457.729 5.085 30 1 JKEF Cc1cc([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1F 963186739 RCSPVJJRFANPMU-GUYCJALGSA-N 455.757 5.211 30 1 JKEF CCCCCCC[C@@H]1C[C@@]2(C=C(C)[C@H]1C(=O)OCC)c1cccc(Br)c1CCN2C 963279865 KCQGINUJKINVMO-ZOSUSCCZSA-N 476.499 6.638 30 1 JKEF C#CCN[C@H]1CCc2c(OCCc3cc(NC(=O)c4ccc(F)cc4)ccc3Cl)cccc21 1857578797 LEOWBCDREDGHDL-VWLOTQADSA-N 462.952 5.563 30 1 JKEF C=C(C)[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C 2356428572 PWWUKOGQXODHSI-VTMCKEIYSA-N 480.777 8.928 30 1 JKEF CCCCCCC=CCCC[C@@H]1[C@H]2CCc3ccccc3C[C@@H](C2)[C@H]([C@H](C(=O)O)[C@H](C)O)[C@@H]1CCN 2356518625 WDCIYAXCNAFSIC-CNXKOYBISA-N 497.764 6.787 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)C[C@H](O)C=C(C)C)[C@]3(C)CC[C@]23C[C@]13CCC(=O)O 2356528132 RCKUZNFZKNSVNT-LNWHGVAHSA-N 456.711 7.400 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC=C3C(C)(C)[C@@H](OC(C)=O)CC[C@@]34C)[C@H]12 2356652672 LYNDKOFNTOBMRU-HFTRVHIFSA-N 466.750 8.516 30 1 JKEF C=C(C)[C@@](C)(O)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356670287 JEUNQCOKDDYQMW-CQZOPFTFSA-N 472.754 6.501 30 1 JKEF CC(=CC(C)=CC(C)=C[C@]1(C)O[C@H](C)[C@]2(C)O[C@H]12)C=C(C)C=C(C)[C@H]1OC(=O)C(C)(C)C(=O)[C@@H]1C 2356753196 DIOKHKFLKUKPKK-ZBXPONFZSA-N 482.661 6.210 30 1 JKEF O/C(=N\c1ccc2c(c1)OCO2)[C@@H]1Cc2c(-c3ccccc3Oc3ccccc3)ccnc2O1 61905395 UVXCPJOETFYACC-VWLOTQADSA-N 452.466 5.861 30 3 JKEF CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/c4cccc5ccccc45)CC3)cc12 13553521 MQMLFEKZQFBZKO-RUZDIDTESA-N 480.681 6.664 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1NCc1cc(F)cc(F)c1)c1ccc(C#N)cc1 13559223 JOPIYGRYMLDHNV-MHZLTWQESA-N 469.495 5.360 30 1 JKEF CCCCCCCCCCCCCCS(=O)(=O)N(C)C(=O)Nc1c(C(C)C)cccc1C(C)C 14263799 UPLHHQHMHFZGDL-UHFFFAOYSA-N 494.786 8.428 30 1 JKEF C=C(CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)OC 34161742 UQIDCFKBXJICNK-JWUHBZFNSA-N 482.705 6.875 30 1 JKEF C=C(C)[C@@H]1C[C@H](O)C2=C(C(=O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 34209030 YXVYBSGFMJBSQD-YDTNFRICSA-N 460.611 5.007 30 1 JKEF CCCCCCCCCCCCn1nnc([C@@H](NC(=O)c2ccc(Cl)cc2)c2ccccc2)n1 36331304 WOFIITSYXYFVIE-VWLOTQADSA-N 482.072 6.767 30 1 JKEF C=CC(C)(C)Oc1ccc(/C=C/C(OC)=C(C)\C(=C/OC)C(=O)OC)cc1OC[C@H]1OC1(C)C 38942224 WBFMKLKQFPWKOU-IXPNCUKMSA-N 472.578 5.223 30 1 JKEF C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 39932685 SPAFDBFMKFHNFF-MHXJBAARSA-N 489.015 6.091 30 1 JKEF CC1=NN(c2ccc(Cl)cc2)[C@H](Sc2ccc(F)cc2)[C@@H]1/C=N/OC(=O)c1ccccc1 40393829 URXHIWTVDJSDIM-HMZQAXTBSA-N 467.953 6.252 30 1 JKEF CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)C[C@H](F)P(=O)(O)O 43481814 YRZFDGAGYVFBGZ-XNZYIBKVSA-N 452.544 5.791 30 1 JKEF CC(C)Cc1ccc([C@H](C)C(=O)Nc2c(C#N)c3n(c2C(=O)Nc2ccc(Cl)cc2)CCC3)cc1 45285894 QLBJAGVFAJNROV-SFHVURJKSA-N 489.019 6.152 30 1 JKEF C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(C(C)C)cc1 45392083 PJKVUIFHOSCJBW-UHFFFAOYSA-N 450.582 6.371 30 1 JKEF C=CCOc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2 64513934 FTNRUBPPXWEVOJ-UHFFFAOYSA-N 494.611 6.367 30 1 JKEF COc1cc(OC)c(/C=C(\SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)c(OC)c1 64553631 OSBSYGVFGOESKT-OYKKKHCWSA-N 489.420 7.176 30 1 JKEF CCC1=C(OCC(C)C)C[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 72117114 PUALCUXULIBFJD-NRFANRHFSA-N 490.065 5.329 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1 82156601 YDOKUGBJNSJPOL-PFTBZRNWSA-N 495.402 7.485 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1c(F)cccc1Cl 82231198 DHDMJONRWIBNEB-BJSCBNDMSA-N 475.944 5.418 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 84703508 MRLLQMICRKAEIG-PROZZQCMSA-N 491.716 7.056 30 1 JKEF COc1cccc(CNC(=O)[C@H](C#N)c2nc3cc(Cl)c(Cl)cc3nc2N2CCCCCC2)c1 95582129 BRSBUXHOKCJYRC-GOSISDBHSA-N 498.414 5.249 30 1 JKEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCCC3)ncc2[nH]1 95584595 RUUONBUDIHHUFB-UHFFFAOYSA-N 490.611 5.425 30 1 JKEF COc1ccc(-c2nnc(N/N=C/c3c(Cl)cccc3[N+](=O)[O-])nc2-c2ccc(OC)cc2)cc1 96935222 LTTVQVJAGFBRIX-VULFUBBASA-N 490.907 5.230 30 1 JKEF CCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCC 102189627 QUDTTWVDTZBUFG-JOCHJYFZSA-O 454.609 5.169 30 1 JKEF CCCCCCCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 103041008 JPHBACRFLOHDDR-XJUPYMIGSA-N 484.833 9.863 30 1 JKEF CCCCCCCCCCCCCCO/N=C1/CCCCCCCCCCC(=O)NCC1 103209264 JMIDESNQQKXSBH-IKPAITLHSA-N 450.752 8.481 30 1 JKEF CCCCCCCCCCCCCCCCCCN(C)c1ccc2nc(O)c(CC(C)C)nc2n1 104185138 QJQIWDGRDWZBDV-UHFFFAOYSA-N 484.773 8.627 30 1 JKEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 141356087 QAMFZKKPOADYSA-QOMWVZHYSA-N 464.547 5.861 30 1 JKEF COCCc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)[nH]1 150277843 SWGOAAHJTWRECA-UHFFFAOYSA-N 482.628 5.733 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299846709 FPERDJRIFFRBTM-SRACOBAWSA-N 468.722 7.386 30 1 JKEF CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)cc(C(=O)/C=C/c2ccc(O)cc2)c1O 299871708 ZARPXKRFICGFIU-DKRNDAMUSA-N 460.614 7.443 30 1 JKEF CCCCOc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1Br 587090553 RLVMZWVYIKVULC-UHFFFAOYSA-N 487.160 6.429 30 1 JKEF FC(F)(F)c1cc(Br)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1 587120429 IOLJHMPUHDYYDW-UHFFFAOYSA-N 467.089 5.772 30 1 JKEF C[C@]1([C@H](C#N)c2cccc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325185 XCEOGLNKQZGAQS-JCTONOIOSA-N 466.306 5.719 30 1 JKEF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]4CC[C@@]31C)CC2=O 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6.221 30 1 JKEF CCC[C@@H](/C=C/C=C/C=C/C#CC#CCCCOCOCc1ccccc1)OCOCc1ccccc1 40423091 BYEFMCFGTKXNKA-IWMLBBTHSA-N 498.663 6.993 30 1 JKEF CCCCCCCCCC(=O)N(CCN(C)C)[C@@H]1CCCC[C@@]12Cc1ccccc1C(=O)N2 72183371 GCJXHGXUNGNNBG-LEAFIULHSA-N 455.687 5.185 30 1 JKEF N#Cc1c(-c2cccs2)c(C#N)c2nc(O)c3c(-c4ccc(Cl)cc4)csc3n2c1=N 84633468 DTGQTVWIIBOWSJ-UHFFFAOYSA-N 459.943 5.526 30 1 JKEF CCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1 85630059 BFXMUBSKNBCBJB-HDFUYHJRSA-N 452.635 7.164 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCNCn1nc(-c2ccc3c(c2)OCCO3)oc1=S 96935211 YXTOHZCRBSJKEN-UHFFFAOYSA-N 489.726 7.672 30 1 JKEF CC(C)NCCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1 100067445 LCRYFIQZHFQDJZ-DZRGJMJISA-N 486.447 5.602 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 104096671 MUCPXPYDHJMIBZ-WGBWUQNOSA-N 479.960 6.224 30 1 JKEF Cc1cc(C2CCC2)c(-c2nc3c([nH]2)CN(C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 150324112 FLLQCMLYQSIRHF-UHFFFAOYSA-N 493.655 5.532 30 1 JKEF CC[C@@H](C)C(=O)[C@@]12C(=O)C=C(O)[C@@H](C[C@H](CC=C(C)C)[C@@]1(C)CC/C=C(\C)CCC=C(C)C)C2=O 169370218 PBOGLNZYQKLFOG-LWLPUQLBSA-N 482.705 7.653 30 1 JKEF CC1=N[C@]2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CC21CCC(OC(F)F)CC1 169708766 XHPVFJGGOWNHQR-VZTJNBFISA-N 468.935 5.587 30 1 JKEF CCOC(=O)[C@H]1C(CC)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1 169715381 OBBMQTHIFNTZGY-XTEPFMGCSA-N 491.587 5.853 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C 255279703 XANCISIMFMVUPX-CAVXGYIDSA-N 482.793 8.986 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=C12)CC[C@@H]1[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]2CC[C@]13C 523041873 UDOIYPFRWLLWFM-GVRSPXSWSA-N 466.750 8.660 30 1 JKEF biogenic COc1ccc(Cl)cc1C#Cc1cccc(C[C@]2(C(=O)O)CCCN2C(=O)OC(C)(C)C)c1 587904550 PPFJAZAIPHLMJC-SANMLTNESA-N 469.965 5.145 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2[nH]nc(-c3ccc(Br)cc3)c2Cl)cc1 587906779 SGBNIUMAZUXQSM-UHFFFAOYSA-N 498.207 7.221 30 1 JKEF CCc1ccc(-n2c(-c3ccc(C#Cc4cc(Cl)ccc4OC)cc3)cc(C(=O)OC)c2C)cc1 587906926 ZINYUZFABHMMFS-UHFFFAOYSA-N 483.995 6.864 30 1 JKEF N#Cc1ccc([C@]2(c3ccccc3CN3CC=CC3)NC3(CC3)Cc3ccc(Br)cc32)cc1 961316808 CSFVMRDMZJKHPQ-GDLZYMKVSA-N 496.452 5.663 30 1 JKEF C=C(CCCC)[C@H]1c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962575682 XMDVVUMWDIKAPF-IAPPQJPRSA-N 482.580 6.130 30 1 JKEF COc1ccc2c(c1OC)[C@](CCc1cc(F)c(F)c(F)c1)(c1ccc(C#N)cc1)N(C)[C@@H](C)C2 962625033 LLLJIXQYZWZKEI-HPGBDJQBSA-N 480.530 5.746 30 1 JKEF COc1ccc([C@]2(c3cccc(C#N)c3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963180392 LNWNAIRLRHFCNB-ISKFKSNPSA-N 486.877 5.130 30 1 JKEF COc1cccc([C@]2(c3cnccc3C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1OC 963199728 CWOKNTXHQAHBEG-IZEXYCQBSA-N 475.592 5.822 30 1 JKEF CCCCCC(=O)S[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857752674 QAQNHHIXCGIQGS-KUPIZAPYSA-N 460.596 5.868 30 1 JKEF CN(CCC#N)c1nc(N(C)[C@@H]2CCN(Cc3ccccc3)C2)nc2cc(C(C)(C)C)sc12 1911579362 ZCXZXZIYVVLFGX-HXUWFJFHSA-N 462.667 5.049 30 1 JKEF CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)Cc1ccccc1)C[C@@H]1C(C)=CC(=O)[C@H](C(C)C)[C@@H]1C=C2C 2356470330 WZJNOBQVVZZFSP-OVHRKLTBSA-N 464.602 5.212 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc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c1ccc(-c2cccc(F)c2C(F)(F)F)cc1F 36161692 ODPQRCPMNOFSHO-SNVBAGLBSA-N 480.355 5.039 30 1 JKEF CCCCCCCCCCCCCCCCOC[C@@H](COCCCCCC[N+](C)(C)C)OC 42784624 GFTZKLDKWSSOTH-LJAQVGFWSA-N 472.819 7.783 30 1 JKEF CCCCCCCC[C@H](O/N=C(\C)C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1 43422776 IMCVGCCUADWDOL-USSKXLBJSA-N 462.590 7.083 30 1 JKEF CCCCCCCCCCCCCC[C@@H](CN(CC(=O)O)CC(=O)O)NC(=O)OC(C)(C)C 44246919 ANIKZCJJPPYYOC-NRFANRHFSA-N 472.667 5.442 30 1 JKEF N#CCCN1CCN(Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1 45229724 UBWMTECLQRUGFK-UHFFFAOYSA-N 489.545 5.947 30 1 JKEF C[P+](C)(Cc1ccc(Oc2ccc(C[P+](C)(C)c3ccccc3)cc2)cc1)c1ccccc1 84703930 MXTNPNSPEPWKNC-UHFFFAOYSA-N 472.549 7.684 30 1 JKEF CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(/N=C/N(C)C)nc2n1 100368272 MJVMCMVSWBHPMD-RWPZCVJISA-N 474.440 5.364 30 1 JKEF CCCCCCCCOc1cccc2c1[C@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1 100722230 OUAHQAVLVKUUDD-BHBYDHKZSA-N 468.617 7.324 30 1 JKEF CCCCCCC[C@@H]1O[C@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C\[C@@H]3[C@@H](CC[C@@]2(C)O1)C3(C)C 100778864 VJQQQMJLGGRJCG-XYFRORDCSA-N 462.718 7.983 30 1 JKEF endogenous,in-man CC(C)N(CCN(C(=O)Nc1cccc(C#N)c1)[C@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1)C(C)C 101647054 DYTCESYXROQVGF-JNQIMCCTSA-N 483.660 5.893 30 1 JKEF C=C[C@@](C)(CC/C=C(\C)CCC[C@@H](C)C(=O)[C@H](O)C=C(C)C)Oc1ccc(O)cc1CC(=O)OC 101647955 KXTOXZSIGCDGHF-JYYLGVECSA-N 486.649 5.860 30 1 JKEF O=C1CCCCCCCCCC[C@]2(CCCO1)N=N/C(=N/c1ccccc1Br)S2 103201151 AUBGTPVSUPJWAA-JDSGXEOOSA-N 480.472 7.570 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC 103637001 XOFAEVDBIYJIPZ-GJUPPTHPSA-N 481.976 6.122 30 1 JKEF CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N2CCc3ccccc3C2)n1 104928792 YZLIRAHTWHQUSX-UHFFFAOYSA-N 461.610 6.008 30 1 JKEF CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@@H]1CC[C@H](C)C(=O)O1 137563574 KMDRJFYWGCLAGL-KPXGMQOUSA-N 468.634 5.432 30 1 JKEF O=C1C=CC(=C(c2ccc(O)cc2)c2c(-c3ccccc3)ccc(CO)c2C#Cc2ccc(O)cc2)C=C1 238782334 QVEOXPUIBXVBOI-UHFFFAOYSA-N 496.562 6.154 30 1 JKEF C=C1CC[C@@H]2[C@](C)(CC[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@]32C)[C@H]1CC[C@@H](C)c1ccc(C)cc1 238782398 ZRZKSUXNULZPHV-ATJBQKKCSA-N 474.817 10.510 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12 261093109 DULLEXJVWYWBKQ-VDHVTXALSA-N 498.748 7.660 30 1 JKEF CCCCCCCCc1nc2ccc(O)c3c2c(c1CCCCCCC)-c1ccccc1C3=O 586992050 TUSWLAGCFJYMRN-UHFFFAOYSA-N 457.658 8.568 30 1 JKEF CCOc1ccc(/C=C/c2cc(-c3nc4cccc(C#N)c4[nH]3)c3cc(Br)ccc3n2)cc1 587002212 KPKUBILCWCOJRO-UXBLZVDNSA-N 495.380 6.981 30 1 JKEF N#CC[C@]1(c2ccccc2OC(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334814 ZDIVJIQVRYVGGS-FYYLOGMGSA-N 457.379 5.598 30 1 JKEF CCCCCCCCCCCCCc1c(C)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587365569 LZDPRVJPDDQCCM-UHFFFAOYSA-N 471.685 9.819 30 1 JKEF N#CC[C@]1(c2ccc(Br)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557642 ODULURIVHMGVGK-SIKLNZKXSA-N 454.251 5.065 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H](C#N)c2nc3ccccc3s2)N1 587857606 LIABXGOKJPJYEU-LNJIKXCHSA-N 492.417 6.283 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(Br)c(F)cc2[nH]1 587963402 VJLXRQXYZUWAMP-NDIHOMSCSA-N 489.473 7.401 30 1 JKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@@H]4[C@@]3(C)CC[C@@]21C 685935869 KQJSQWZMSAGSHN-IEXAOPPDSA-N 450.619 6.698 30 1 JKEF biogenic,in-vitro COc1ccc2c(c1)[C@@]([C@@H](C#N)c1cccc(Br)c1)(C(F)(F)F)N(C(C)C)CC2 962092234 NFELSFNLURZNBC-LEWJYISDSA-N 467.329 5.789 30 1 JKEF CC1([C@@]2(CC#N)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 962407544 UIMYXCUPLFDOGK-FYBSXPHGSA-N 493.563 5.251 30 1 JKEF CCCCCC[C@H](c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O)S(=O)(=O)CCC(C)C 1857591959 NCUHOFMSDSXALZ-QLWQCTKDSA-N 480.627 5.103 30 1 JKEF COc1ccccc1C(=O)S[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857638124 KUTUOKNWCVRDFZ-NRNAUSAESA-N 496.585 5.610 30 1 JKEF COc1cc(N/C=C\C(=O)c2c(-c3ccc(Cl)cc3)nc3ccccn23)cc(OC)c1OC 1857649929 KBSIGFHFRWQTPT-QXMHVHEDSA-N 463.921 5.489 30 1 JKEF CCCCCCCCCC/C=C/C=C/C(=O)CN(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1 1857760618 PFVAGVJLRWEZAH-ZBMVRHCNSA-N 477.667 5.371 30 1 JKEF CC(C)=CC[C@@H]1C[C@@]2(C(=O)C(C)C)C(=O)[C@@](CC=C(C)C)(CC3=C2O[C@H](C(C)(C)O)C3=O)C1(C)C 2356340746 XASFDRCVNCHCNC-NYLGFSKNSA-N 484.677 5.909 30 1 JKEF CCCCCCCCCCCCC[C@H](CC1=C[C@@H](O)C=C(OC)[C@@H]1OC(C)=O)OC(C)=O 2356406411 VXKMNHBUXJTZSL-DGWZTRNLSA-N 452.632 5.772 30 1 JKEF CC1=C([C@]2(C)CC(=O)c3c(C)cc(C(=O)C(C)C)cc32)C(=O)c2c(C)cc(C(=O)C(C)C)cc21 2356416206 LFHYFYYTJOHSMD-SSEXGKCCSA-N 456.582 6.495 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(OC)c5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1 2356427608 GYLCOIJEIMQSGJ-ZWWHPMEHSA-N 494.672 6.676 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H](C(=C)CO)[C@]4(C)CCC(=O)O)[C@H]12 2356491603 MYYAAEZUXGSBAL-WRYCGONYSA-N 456.711 7.257 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1[C@H](C)C(=O)CC[C@@H](C)CO 2356531124 ZIDPMOJLGOVEHH-PSEHZSJVSA-N 472.666 5.290 30 1 JKEF CCC(=O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC 2356554208 RCALENMNSKMKAZ-AKYGEGHZSA-N 450.704 5.868 30 1 JKEF CC(=O)O[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C)CC[C@@H]5OC5(C)C)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 2356556813 PLCWLUBXTCUJSK-APISMBQRSA-N 484.765 7.951 30 1 JKEF C=C1[C@H]([C@H](C)CCC=C(C)C(=O)O)CC[C@]2(C)C3=C(C[C@H]12)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356613422 KXZSCUWAMZKCDF-OSHGKOCKSA-N 452.679 7.528 30 1 JKEF CCCCCCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)[C@@H]3CO[C@H](CCC(C)C)C[C@@H]3C[C@@H]12 2356721931 SRIQXLDXMKFZIG-XQEGMWIMSA-N 476.698 6.455 30 1 JKEF COc1cc2c(c3c1[C@H](C)CC[C@@H]3C(C)C)O[C@@H]1C(=O)C3=C(C(=O)[C@]1(C)C2)[C@H](C(C)C)CC[C@@H]3C 2356813498 CHKSKVSOKKNTCK-DPDVEWJCSA-N 478.673 6.792 30 1 JKEF CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(Sc2ccccn2)O1 13760511 GEZGJHOQDFAPKQ-KAWTZQKXSA-N 485.621 5.002 30 1 JKEF C=C[C@H]1C[N+]2(CC(=O)c3cccc4ccccc34)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 28823578 FQWZRNPBLVNHLU-WBCMZBSUSA-N 493.627 5.724 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 29240969 DFOWDEBIOXYKFC-MMKPJFFDSA-N 458.727 6.875 30 1 JKEF CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23CCOC2=C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C3=O 38803946 UFLRPJGNURHISL-FTVIZOJLSA-N 494.716 7.496 30 1 JKEF CCCCCCCCCCCCN[C@@H](C)Cc1cc(OC)c(I)cc1OC 42765440 VKEWLFPUSQSYCA-IBGZPJMESA-N 489.482 6.750 30 1 JKEF COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC 49070867 HWWYFLIXOCJNMC-JXKYSLRESA-N 474.538 5.056 30 1 JKEF Cc1cc(C#N)cc2nc(-c3ccc(OCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12 66078200 ZAYXSKSTZNDSGM-UHFFFAOYSA-N 492.501 5.852 30 1 JKEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2ccccc2Cl)cc1 73240097 FDQBKKMMPNBCOY-NTCAYCPXSA-N 454.935 5.259 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccccc1OC(C)C 82231094 ZVXHPFQSOTXLSC-ZFNLZCDJSA-N 481.589 5.413 30 1 JKEF C=CCN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cc2ccc(C)cc2n(CC=C)c1=O 84712870 ZHQOOUYFHWMOMQ-NDEPHWFRSA-N 451.570 5.662 30 1 JKEF N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1 84714591 BRSBCJRIEZKSFB-UHFFFAOYSA-N 492.556 6.257 30 1 JKEF C=C1[C@@H]2[C@@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@@]1(C)O 95909223 GYFJBHYSPDJIFG-FPDBXIEDSA-N 484.765 7.711 30 1 JKEF biogenic,in-vitro COCc1ccccc1[C@H]1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2csc(C)n2)cc1 96176779 CRVNBNPGOHVQTA-VWLOTQADSA-N 476.598 5.780 30 1 JKEF CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCCO 100773880 FFFLUGIGEZHIBO-SSEXGKCCSA-N 454.824 9.892 30 1 JKEF endogenous,in-man COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(/C=C/c3ccccc3)N=C3SC=C(C)N32)cc1 102989284 RLYDOSCPTNUENA-FMBYEQGLSA-N 490.628 7.266 30 1 JKEF COc1ccc(/C=N/c2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)cc2)cc1OC 103205462 UATSNTSGSAISRG-CYWZMKKLSA-N 475.548 6.122 30 1 JKEF C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]13 136841548 QDZJXGADUBRLJZ-NMGCAHQKSA-N 470.694 5.751 30 1 JKEF C#CCCn1cc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1ONC(C)(C)C 147957914 WUPPCSOXCMCCLQ-OOAXWGSJSA-N 467.557 5.312 30 1 JKEF CC(C)C[C@H]1C2=C(Oc3cc(O)c(C(=O)CCc4ccccc4)c(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 169328398 QDBLNRIWBNZQQK-GOSISDBHSA-N 490.596 5.894 30 1 JKEF CCOC(OCC)c1ccc(/C=C2\COC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1 169352043 NIKCPSATYGTTMA-RPCRKUJJSA-N 480.601 5.896 30 1 JKEF C=C(C)[C@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 255201920 CFCDWJUKFDUOGZ-IAUHBXLLSA-N 496.820 9.232 30 1 JKEF C[C@H]([C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)[C@H]1O[C@@H]1[C@H](O)C(C)(C)O 255219113 IAGTZTQYAGDHBI-UDHLWHNKSA-N 474.726 5.488 30 1 JKEF CC(C)(O)/C=C/C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21 255273557 VQIWXHHPWAHGHX-SILJCLGZSA-N 484.677 5.000 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@@]23C)[C@]1(C)CCC(=O)O 257429750 GVBMRRFNKPJHKN-GOGQUPHYSA-N 470.694 7.638 30 1 JKEF endogenous,in-man C=C(C)[C@H]1CC[C@@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]34C)[C@@H]12 257711388 YTLCVRQYWKFDSE-MXGBWDJDSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4cc(F)cc(F)c4)nn3)c2)cc1 299826556 PVZQJFFCJSMYGT-JLHYYAGUSA-N 458.512 5.955 30 1 JKEF O/N=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 299854172 VJGGZMVCLQLQFS-IURWMYGYSA-N 488.906 6.813 30 1 JKEF C=CCc1cccc2nc(-c3cccc4cccc(-c5cccc6cccc(C(=O)O)c56)c34)[nH]c12 586883594 LMLLMHZYBGMPQY-UHFFFAOYSA-N 454.529 7.630 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc2c1 586955723 UKSVYOZASBJOGQ-UHFFFAOYSA-N 469.353 5.160 30 1 JKEF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C[C@@H](C)O1 586968482 OUYQUAFMSIRPPO-ZIAGYGMSSA-N 498.534 5.302 30 1 JKEF O=C1c2ccccc2-c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc3cccc1c23 587103523 IWAKSDBIYGGXAW-UHFFFAOYSA-N 499.279 7.006 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2cc1Br 587137319 ZLKFCETUFUJDIQ-UHFFFAOYSA-N 470.333 6.731 30 1 JKEF FC(F)(F)c1cc(C(F)(F)F)c2c(C(F)(F)F)c(-c3ccc(Br)cc3)[nH]c2c1 587625573 FCVSGKKCJDNLDC-UHFFFAOYSA-N 476.136 7.654 30 1 JKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587733958 QFGPJJXZKNRTCM-VAQYAFAPSA-N 479.393 6.072 30 1 JKEF COc1ccc(-c2csc(N/N=C/c3c(-c4ccc(C)cc4)nc4sc(C)nn34)n2)cc1 653721371 DKMGTDREKTWQND-WYMPLXKRSA-N 460.588 5.653 30 1 JKEF COc1ccc(C#N)cc1[C@H]1c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962681050 SSMKKIIEXMTLQR-DEOSSOPVSA-N 496.485 5.391 30 1 JKEF Cc1ccc(Nc2nc(C)c([C@]3(C)c4ccccc4CCN3[C@H](C#N)c3ccccc3)s2)cc1 963208846 UEIAQOUQQYKSPN-UHSQPCAPSA-N 464.638 6.890 30 1 JKEF N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1N1C(=O)c2ccccc2C1=O 1857752464 DEMTVKSMNCBITH-UHFFFAOYSA-N 479.539 6.543 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O 2356403114 ZNDCXCGTAALLTP-PRIUGDLJSA-N 470.694 6.723 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]56CC[C@@H](O[C@H]5OC)C(C)(C)[C@H]6CC[C@@]43C)[C@H]12 2356404584 RLPKARHMLNIKAY-JFZYYOOTSA-N 454.739 8.015 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]([C@H](C)CO)[C@]4(CCC(=O)O4)C[C@H]3CC[C@@]12C 2356405799 FEYZTTLDISZHJX-QJUGHXGYSA-N 472.710 6.501 30 1 JKEF CC(=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@](C)(CO)[C@@H](O)CC[C@]21C)c1ccc(C)c(=O)o1 2356492263 ZZGSZXWZQYCHPP-QDTCMSCBSA-N 480.645 5.389 30 1 JKEF C=C1CC[C@@H](C[C@@H]2C(=C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)[C@@](C)(C(=O)O)[C@H]1CCC(C)=CCO 2356508178 CUJZDYGTVONWHU-SWJDOQJXSA-N 472.710 6.538 30 1 JKEF 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C[C@@H](O[C@H]1CCc2nccn2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 36126683 HNQIZPRWNRLKAA-IFZYUDKTSA-N 486.431 6.936 30 1 JKEF Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)cc2Cl)c1 40430005 FNYHTKUCTLSINN-GOSISDBHSA-N 478.980 5.910 30 1 JKEF CCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)O)cc1 49775194 CMIKLUHYLOUCAS-BXVZCJGGSA-N 488.068 7.882 30 1 JKEF CCOC(=O)[C@H]1C(C)=NC(c2ccccc2)=C(C(=O)OCCc2ccccc2)[C@@H]1C#Cc1ccccc1 53254862 QCSFTULKPNKTKB-IZLXSDGUSA-N 491.587 5.505 30 1 JKEF CCC#CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084712 LICOVINWIOUSHE-AREMUKBSSA-N 498.604 5.483 30 1 JKEF CCCCCCCCCCCCO[C@H]1CCC[C@H]1CO[P@@](=O)(O)OCC[N+](C)(C)C 82149967 FJMWCRHTCJXPTD-GOTSBHOMSA-O 450.621 5.932 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 95098989 ACWNTJJUZAIOLW-WBWQQZTISA-N 498.748 7.660 30 1 JKEF biogenic,in-vitro 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484.949 6.735 30 1 JKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2ccc(Cl)cc2)[C@@]13C(=O)O 169373050 NWQLFPJDJXDFIF-USJFGJANSA-N 485.020 5.812 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O 196795048 WBCFUJSINLYPNY-UHFFFAOYSA-N 450.836 11.518 30 1 JKEF C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](O)C[C@H]5O)[C@@H]12 255214162 GVYIGTMZMGNPPT-AXLUDCLJSA-N 458.727 5.968 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)CC 255222491 KFHUKCDZLVVXRL-WTUJDCJSSA-N 482.837 10.015 30 1 JKEF C=C(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255240765 MYNVTABAVQTEMV-CNRMHUMKSA-N 456.711 6.178 30 1 JKEF CC(C)Oc1ccc(Cl)c([C@@H]2CC(=O)C(Sc3ccccc3Cl)=C(O)C2)c1Cl 473127391 WFMYWBXRYDWOCB-LBPRGKRZSA-N 457.806 7.442 30 1 JKEF O=C(c1cc(Cl)ccc1Cl)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625524 DHGOFKZPSITADZ-UHFFFAOYSA-N 494.140 7.762 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccccc2C(F)(F)F)N1 587713145 RVCPBIFIAUCZFJ-YPMLDQLKSA-N 498.236 5.906 30 1 JKEF CCCCCCCCCCC[C@@]1(c2ccc(O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587833534 OIWFHWYJIYCOBJ-HRFSGMKKSA-N 490.501 7.993 30 1 JKEF O=Cc1c[nH]c2cc(C(F)(F)F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587891853 QEEBAYKPCJOXFK-UHFFFAOYSA-N 453.247 5.016 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(-n2c3ccccc3c3ccccc32)cc1 963184253 DABKKQMDMPLRCI-GPOMZPHUSA-N 489.622 7.996 30 1 JKEF C[C@@]1(c2c(Cl)c(Cl)cc3c2OCCO3)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963194899 UPYXHNPDLPWEBZ-LVXARBLLSA-N 465.380 6.151 30 1 JKEF Cc1ccc(-c2nc3sccn3c2[C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1C 963198013 UQKPNMFKJVIVTO-XTEPFMGCSA-N 474.633 6.892 30 1 JKEF COc1cccc([C@]2(c3cccc(C)c3C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963198942 XDAIJMSSLYAUFQ-ACHIHNKUSA-N 458.605 6.727 30 1 JKEF CCCCCCCCC[C@@]1(c2nc(N)nc(N)n2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199821 ZECZDRMCGGAKHU-SVEHJYQDSA-N 483.664 5.543 30 1 JKEF Cc1ccccc1[C@@H](C#N)[C@@]1(CCc2ccccc2)c2cccc(Br)c2CCN1C 963278575 BZVRYPZIIZADOA-XNMGPUDCSA-N 459.431 6.381 30 1 JKEF CC(C)=NO[C@@H](C)C(=O)Nc1cccc(Oc2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1 1772639021 VYSOQMCNOWUCIU-QZEGLACASA-N 454.530 6.265 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1857548790 XPUWBQYJOXVMBG-BWXYOZBYSA-N 498.796 6.080 30 1 JKEF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=C(O)C(=O)[C@H]4[C@]3(C)CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]34C)[C@H]12 2356404206 HBMFUYIFUOPBGL-WOMJLYLOSA-N 472.710 6.062 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H](C)C(=O)O 2356673003 FCQSIIVNJCMJLB-UIXZAGMASA-N 470.738 7.480 30 1 JKEF CC(C)(O)c1ccccc1CC[C@@H](S)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 14951950 WZQJFYIKVBTOGT-XCSIDFAFSA-N 474.069 7.890 30 1 JKEF in-vitro CC(C)[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2nc(F)ccc12 40919082 YBGFCCPSJJMBPL-QFIPXVFZSA-N 493.974 5.151 30 1 JKEF CCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)(C)C 43362047 NTALFFZPUWOJIH-QREDHFMISA-N 475.674 5.287 30 1 JKEF CCCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1 43706533 FLALUPKVNQXYOY-UHFFFAOYSA-N 494.812 8.073 30 1 JKEF COc1ccc([C@@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3SC(C(C)=O)=C(C)N32)cc1OC 49089906 QMBCLUZAEGJKMG-BJKOFHAPSA-N 476.598 5.173 30 1 JKEF N#Cc1cccc(NC(=O)N2CCC3(CC2)C(=O)N(c2cccc(Cl)c2)[C@H]3c2ccccn2)c1 62213022 ZRVLZGPNZDVGMX-QHCPKHFHSA-N 471.948 5.009 30 1 JKEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1 96176558 JETNCPDWJPFRLD-DEOSSOPVSA-N 461.514 5.097 30 1 JKEF Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3C(N/N=C/c4ccccc4)=NC=N[C@H]32)cc1 98083185 WZNLOQNSCYKYIG-UPIRIVEESA-N 481.603 6.390 30 1 JKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(Br)cc1 103867420 VJHNYBTVFYJASE-HCBDVFLJSA-N 486.793 6.477 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCC[C@H](C)CC 136811322 ATYSUCUDMJQHIW-VSJLXWSYSA-N 492.961 13.611 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC[C@H](C)CC 136831189 DLOJOIAPZDMJRH-CZNDPXEESA-N 464.907 12.831 30 1 JKEF C=C(C)[C@@H](C)CCC(=C)[C@H](C)CC[C@]1(C)O[C@H]1CC[C@@H]1O[C@@]1(C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C 140513613 VLNDRZCVAMLVJF-OFZDVSKBSA-N 498.836 10.011 30 1 JKEF C=C1CCC[C@@H]2Nc3cccc(Br)c3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1 169346913 LKYIUUVCJRWDKI-PZJWPPBQSA-N 481.843 5.243 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 299814789 FQDDNLLRZZTAGN-AORDTYNOSA-N 493.732 7.519 30 1 JKEF C[C@@H]1CCC(=NOC(=O)COc2ccc(Cl)cc2Cl)CCCCCCCCCCC(=O)O1 472780798 RXUXVDBJRMZOBN-GOSISDBHSA-N 486.436 6.898 30 1 JKEF N#Cc1c(N)nc(SCc2csc(-c3cccc(F)c3)n2)c(C#N)c1-c1ccc(O)cc1 473135273 GWKAZWIXOUUOIR-UHFFFAOYSA-N 459.531 5.335 30 1 JKEF CCCCCCCCCCCCC[C@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587812918 LWTBHNPCUBFZOQ-NLFFAJNJSA-N 454.512 8.429 30 1 JKEF CC(C)(C)OC(=O)N1CCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884472 LUSSOTQSAYMFKN-UHFFFAOYSA-N 459.373 5.001 30 1 JKEF CC[C@@H](C(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F)c1ccccc1 587894521 NJRURYROHKEUMV-JOCHJYFZSA-N 497.397 5.975 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(Br)c1OCc1ccccc1 587900496 QNSBAGMYJHCUHJ-UHFFFAOYSA-N 455.735 5.902 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cnc(N=Nc2ccc(N)cc2N)c(Br)c1 587903057 JEIYPDBWSGWSDE-UHFFFAOYSA-N 456.731 5.486 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(Br)c3ccccc23)c2ccccc12 587909971 FSMUNNIROVGAFX-UHFFFAOYSA-N 497.819 8.484 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587958573 HGSUIRTZWTWBTQ-VAWYXSNFSA-N 481.769 9.015 30 1 JKEF Cc1nc(Cc2ccc(Cl)cc2)sc1[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963196546 XEXQOSRSAJDHMX-LITSAYRRSA-N 484.068 7.082 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@H]1c1ccc(C#N)cc1C1=CCOCC1 1772592755 XFOGVUIDXBMSQZ-VWLOTQADSA-N 495.501 5.857 30 1 JKEF CCCCCCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2ccccc2F)C=C1 1857538469 BUIRWLIZCIOUHL-BSYVCWPDSA-O 495.703 7.742 30 1 JKEF CNc1ccccc1N=C(C=C1SC(c2ccccc2)=NN1c1ccccc1)c1ccccc1 2356304380 DDKLLYNBOOSZCK-UHFFFAOYSA-N 460.606 7.306 30 1 JKEF CCCCCC[C@@H](C)C=C(C)C(=O)O[C@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O 2356334321 DJZXCCZVNHDZCQ-LDLUVENISA-N 478.585 5.889 30 1 JKEF CC(C)=C[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@]12C 2356439791 CQZMBKGZISMEKF-QTVAJHTCSA-N 456.711 6.485 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)C3=CC[C@@H]4[C@H](CCC(=O)C4(C)C)C3=CC[C@@]12C)C(C)C 2356616576 YJWFQSPZJCMAGO-FASAQOOJSA-N 468.678 6.355 30 1 JKEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@@](C)(OC(=O)CCC)CCC=C(C)[C@@H]1OC(=O)CCC 2356620800 FHDPDUADUMYWBP-XDHOWIJOSA-N 460.655 6.162 30 1 JKEF C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356622793 MIWAFCQGXBFNMD-RHZFCYMTSA-N 456.711 6.725 30 1 JKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C(=O)[C@@H]3C[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(C)C 2356721934 TYWVGHJFBRRSAC-ILZWQSIHSA-N 486.737 6.134 30 1 JKEF CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356736989 HPWYYZWSCXJYCP-AKNWOGIASA-N 476.657 6.314 30 1 JKEF CCCCCCCCCCCCCCCCC[C@H]1Oc2ccccc2-c2oc3ccccc3c(=O)c21 2356773533 BPPOLPZLOAQNJM-SSEXGKCCSA-N 488.712 10.155 30 1 JKEF O=C1[C@@H](C/C(O)=N/C2CCCCC2)N=C2c3ccccc3N=C(SC/C(O)=N/C3CCCCC3)N12 20643055 IAAFTXPSAHHZJQ-OAQYLSRUSA-N 495.649 5.347 30 1 JKEF COc1cc(OC)c(N2CCC(N3CCCCC3)CC2)cc1C(=O)/C=C/c1ccccc1F 40938780 ZPXQPTFGJZUERA-ZHACJKMWSA-N 452.570 5.194 30 1 JKEF COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]23C)C[C@@H]1O 43154164 HDIIUCVOZICRAQ-CESIKQGPSA-N 480.645 5.757 30 1 JKEF N#Cc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc2ccccc2)c1 72183679 UKLUMOLHRXQOCZ-UHFFFAOYSA-N 455.558 5.254 30 1 JKEF CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3ccc(Br)cc3)c2O1 84727110 RYADHXXDZZRHHC-GXDHUFHOSA-N 463.371 6.638 30 1 JKEF CCCCCCCCCCCCCCC/C=C\CC/C(Br)=C\CCCC(=O)O 100107310 VRACWEMNOVUYQJ-YIRKJRPPSA-N 457.537 9.338 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)O)[C@@H](O)C[C@@]3(C)CC[C@]21C 100778027 HFTWTHSIMCSLFQ-RXXGURQMSA-N 486.693 5.383 30 1 JKEF endogenous,in-man CC1(C)CC[C@](C)(C#CCN2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)N1[O] 101902845 ISOFQNOIIZMRRS-OPAUUKPESA-N 475.559 5.299 30 1 JKEF COc1ccc(C(=O)O[C@H]2[C@@H](C)C[C@]3(OC(C)=O)C(=O)/C(C)=C/[C@@H]4[C@H](CC/C(C)=C/[C@@H]23)C4(C)C)cc1 103103113 KTUIXXSITBTDGR-FWJXZVONSA-N 494.628 5.706 30 1 JKEF CCCCNC(=O)COc1ccc(/C=C(/C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 103277713 LJEVBKNPKTZNPL-ZXVVBBHZSA-N 473.569 5.422 30 1 JKEF CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C(=C(\O)OCC)/C(=N/c2ccccc2)C[C@]1(C)O 195445575 JCQJROOXIVOBGT-YCKONXRMSA-N 457.954 5.336 30 1 JKEF C=C1CC[C@@](C)([C@H](C)C[C@]2(O)C=C(C)C(=O)O2)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C 199383710 SYOXJVVGHONEHS-LYBXNSNGSA-N 466.662 6.443 30 1 JKEF C=C1CC[C@@H](OC(C)=O)C(C)(C)[C@H]1CC/C(C)=C/COc1c(OC)cc2ccc(=O)oc2c1OC 238740558 AKTDQXVHGDYJRE-IWZROUJUSA-N 484.589 5.840 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]42C)OC(=O)CC[C@@]13C 238775176 SEBLWBUGZCPRKV-AFDDOUEESA-N 472.710 6.452 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 253636883 WOJPQMHAJQJQJK-HEJNFDGJSA-N 482.668 5.807 30 1 JKEF C[C@H](CC[C@@H]1O[C@]1(C)CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 257628118 XRLVMZVXPMYCSF-HTHLONGQSA-N 472.710 5.842 30 1 JKEF endogenous,in-man C#CC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7n6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 261168631 SLKPMJSRKOADLU-VBVGDMEISA-N 453.630 5.594 30 1 JKEF COc1cc([C@@H](CC=C(C)C)OC(=O)c2ccccc2Cl)c(OC)c2c1/C(=N/O)C=C/C2=N\O 299827571 GLXGZUZGRXUBGZ-MSAJQZRRSA-N 484.936 5.538 30 1 JKEF N#Cc1ccc2nc(Cc3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)[nH]c2c1 587243378 DVINUXSVCHHWIM-UHFFFAOYSA-N 470.532 6.386 30 1 JKEF COc1cccc([C@]2([C@H](CC#N)c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587333032 FJJCRCUVXRDUIW-MPGAWZFDSA-N 493.534 6.492 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccc([C@H](C#N)c3ccc(F)cc3)cc1)O2 587384766 OWRAVYDJCHOCFM-YZNIXAGQSA-N 462.524 6.281 30 1 JKEF O=CCOc1ccc([C@@]2(c3cncc(Br)c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587501221 ZYVJKWIPJRHDMB-AREMUKBSSA-N 492.369 5.210 30 1 JKEF Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1Cc1ccccc1Cl 587547988 OQJMOKLAWPDESP-GGXMVOPNSA-N 498.966 6.283 30 1 JKEF FC(F)(F)c1cc(C(F)(F)F)c2c(-c3ccccc3)c(C(F)(F)Br)[nH]c2c1 587625753 KBUJHXKWBLHPIC-UHFFFAOYSA-N 458.146 7.317 30 1 JKEF CCCCCCCCOc1cc2nc(COC/C=C/c3ccccc3)[nH]c2cc1Br 587780893 LFZNAKRTUQZODO-SDNWHVSQSA-N 471.439 7.295 30 1 JKEF O=Cc1ccccc1OCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882126 MCJGEMSLOWEPAO-UHFFFAOYSA-N 452.337 5.095 30 1 JKEF CC(C)COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(F)(F)F)c1 587892463 SLUZZIAHZOJLDK-UHFFFAOYSA-N 474.306 5.637 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccc(Br)c2[nH]1 587956877 FDSRQVFBHVEMTQ-MDZDMXLPSA-N 489.586 10.076 30 1 JKEF CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(C2CCCCC2)C1=O 1772614526 KMOBCCUGAVPOOD-QHCPKHFHSA-N 478.722 5.118 30 1 JKEF COc1ccc(/C=C/C(=O)[C@@](C)(O)C2=CC[C@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@]23C)cc1 1857566925 ZYNHRSBCEIGCNW-WBHJZKNQSA-N 472.625 6.130 30 1 JKEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@@H](c1ccc(O)c(O)c1)[C@H](C(C)(C)C=C)O3 2356340254 KNGONEALQQNFEE-WIOPSUGQSA-N 478.541 5.770 30 1 JKEF CCn1c2ccc(C(=O)c3ccc(N4C[C@@H](C)O[C@H](C)C4)cc3)cc2c2cc(C(C)=NO)ccc21 2356486021 AYFKRUOTGQZBJA-RTBURBONSA-N 469.585 5.857 30 1 JKEF CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356555487 XGSHQWYQKZOXMY-AOYPEHQESA-N 492.688 5.357 30 1 JKEF C=C1[C@H](C)CC[C@]2(C(=O)O)CC[C@]34C[C@]3(C=C[C@H]3[C@]4(C)CC[C@H]4C(C)(C)[C@@H](O)[C@@H](O)C[C@]43C)[C@@H]12 2356651771 BHYFAPCVVRZAQZ-DSFLQUJGSA-N 468.678 5.590 30 1 JKEF CC(=CCC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)CO 2356728763 UGYIDRFXVRAGAP-DHYYIYGGSA-N 470.694 5.811 30 1 JKEF COc1cc(OC)cc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc5c(c4)OCO5)ccc3n2C)c1 61949533 XKYFXQSNEPKCDA-UHFFFAOYSA-N 493.584 6.720 30 3 JKEF CN1CCC(CNC(=O)Nc2cc(Cl)ccc2Cl)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 28118337 UGTWSKWWLKZDSQ-UHFFFAOYSA-N 493.438 6.317 30 1 JKEF COc1cc(OC)c(N2CCN(C3CCCCC3)CC2)cc1C(=O)/C=C/c1ccccc1F 28871380 BQTLKPLKFHEUCW-OUKQBFOZSA-N 452.570 5.194 30 1 JKEF N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)s1 82065370 PTZYFUFCDFZKDM-DEOSSOPVSA-N 465.578 5.063 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 82230895 LYGTZVDJDBSHNK-LPJHWYTOSA-N 471.981 5.669 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC 85974445 DAKZJGCECJROBX-UHFFFAOYSA-N 478.890 12.298 30 1 JKEF C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)s1 95591790 SZEYBQSQIVXQHL-MUFRIFMGSA-N 482.568 6.320 30 1 JKEF CCC1=C(O)c2c(oc(-c3csc4ccc(Br)cc34)cc2=O)C(CC)(CC)C1=O 102810300 QKXBRFZHYRXELP-UHFFFAOYSA-N 473.388 6.604 30 1 JKEF COc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(C(F)(C(F)(F)F)C(F)(F)F)c1 103212660 LGDKKRTZRJTGOE-UHFFFAOYSA-N 474.279 5.225 30 1 JKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 104074781 HFQIQQYNYXJMBW-KWLPWJRRSA-N 492.410 6.095 30 1 JKEF CCCCCCCCCCNc1cncc(Oc2ccc(C)cc2-n2nc3ccccc3n2)n1 104932023 CFBHKBRSNCNLMI-UHFFFAOYSA-N 458.610 6.864 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@@H](C)CCC[C@@H](C)CC 136832288 RJURMRMDZRHDHO-OWHBQTKESA-N 450.880 12.297 30 1 JKEF CSCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1 146899522 QRBYDUWFGLVYMV-UHFFFAOYSA-N 451.640 5.315 30 1 JKEF C[C@H]1c2c(cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccc23)C(=O)N1[C@H]1CCCC[C@@H]1O 149039692 VVRAGBQJRIESRV-PUUVEUEGSA-N 494.639 5.112 30 1 JKEF CCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2CC2CCC2)[nH]1 150142777 ADTPCAVUSYGOHJ-UHFFFAOYSA-N 467.617 5.577 30 1 JKEF Cc1cc(C#N)ccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O 204974380 MIARHZTWJRFUBW-UHFFFAOYSA-N 465.361 7.329 30 1 JKEF CCCCCCCCC#CCCCCCCCC(=O)OC[C@]1(CO)C/C(=C/CC(C)C)C(=O)O1 299865411 NSAORZLENDLHHH-LBAFKOQDSA-N 476.698 6.665 30 1 JKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587333019 FJJCRCUVXRDUIW-DEDOGFMKSA-N 493.534 6.492 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338429 PXRSXFWTEXJODV-LVCXIWIQSA-N 491.562 6.878 30 1 JKEF N#CC[C@@]1(c2ccc(N3CCCCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342365 DOMGVIXZIAXOJE-XCZPVHLTSA-N 456.517 5.690 30 1 JKEF C=CCOc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(O)c1 587349636 IUMAWCOTOGPPTR-JDXGNMNLSA-N 482.507 6.104 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H](C#N)c1nc3ccccc3s1)CC2=O 587494225 JKUAXPAZONVEDZ-NFQMXDRXSA-N 454.551 6.122 30 1 JKEF COc1cc(-c2nn(-c3ccccc3)cc2C(=O)/C=C\Nc2ccc(Cl)cc2)cc(OC)c1OC 653895474 XXVFADRKOFZSGV-YPKPFQOOSA-N 489.959 6.027 30 1 JKEF C[C@@]1(c2cccc3c2OC(F)(F)C(F)(F)O3)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961373 UDTKOLCXEUUSIS-LJQANCHMSA-N 491.403 5.577 30 1 JKEF C[C@]1(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963188503 JYJWQUOZMJWBLC-AHWVRZQESA-N 479.502 5.952 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc2c(c1)CCN2Cc1ccccc1 963195688 VBWDQOLZLLHYNF-ROJLCIKYSA-N 455.605 6.462 30 1 JKEF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C([C@@](C)(O)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)=CC[C@@H]12 1857540342 DKKSKNZPGIECQS-FYIJDQJOSA-N 487.596 6.029 30 1 JKEF Fc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(F)cc4F)c3)cc2)c(F)c1 1857559803 LAAOZBZXIFLDRK-IHXWQEJPSA-N 462.450 6.802 30 1 JKEF CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C 1857635536 XHEYCPMWVXEPFA-GAXVQCDJSA-N 497.723 6.967 30 1 JKEF O=C(NO)c1ccc(NC(=O)C2(c3csc(-c4cccc(Oc5ccccc5)c4)n3)CCCC2)cc1 1911572355 YVDXELRCULHREU-UHFFFAOYSA-N 499.592 6.172 30 1 JKEF CO[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@]3(C)[C@@H]2C1)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC4=O 2356354780 PYXNLACPXMOUGS-DUAJAFSXSA-N 456.711 6.871 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@]3(C)CC[C@@]23C[C@@]13CCC(=O)OCC 2356486490 VHGLPGSBKPTTCR-DLFPTBHJSA-N 498.748 7.972 30 1 JKEF C=C(C)[C@]12CC[C@@]3(CC[C@@]4(C(=O)OC)[C@@H](CC[C@H]5[C@@]6(C)C=CC(C)(C)[C@H]6CC[C@@]54C)[C@@H]13)C(=O)O2 2356678436 GHHVGSDTWPLRAU-BVEVLWAGSA-N 466.662 6.253 30 1 JKEF CCCCCCCCCCCCCCCC(=O)OC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@]12C 2356683273 NXNQRYVOSPSIDV-XOPMNVLASA-N 474.770 8.989 30 1 JKEF CO[C@@]1(C(C)=NO)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356746616 GXDRQKRSEWVQDF-RCZWJTFYSA-N 481.633 5.381 30 1 JKEF CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(N)cc3)c2)c1 2356769720 LUTSPOCQOVCLHW-UHFFFAOYSA-N 487.640 6.531 30 1 JKEF C=C(C)[C@@H](C)CCC(=C)[C@@H](C)CCC(C)=CCCC=C(C)CCC=C(C)CCC(C)=C(C)C 2356791125 GKWFSSXRGLFOGW-ACHIHNKUSA-N 452.811 11.487 30 1 JKEF N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@@]4(O)C[C@H]5CO[C@@H](C4)O5)c3)cc2c1 601883 CHLJRXIFRPILDX-HNPKZYAISA-N 453.494 5.273 30 1 JKEF in-vivo CC(C)c1cccc(C(C)C)c1NC(=S)NN=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 1631607 APNARGNQEULGJX-UHFFFAOYSA-N 453.696 7.104 30 1 JKEF C=CCn1cc(-c2ccc(Cl)cc2Cl)c([C@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 28470754 CIBUYESLSNIXEW-QHCPKHFHSA-N 477.222 7.789 30 1 JKEF C/C(=N\Oc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977238 JSOPEDVBYNWRCP-PGGKNCGUSA-N 460.783 5.423 30 1 JKEF C=C[C@]1(C)C[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 29465859 SXCYNFMKDINMBT-DWIANPHMSA-N 469.622 5.607 30 1 JKEF CC1(C)CC[C@@]2(C=O)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 29558397 HQMSRJFWVYWWLV-VSOHBMAXSA-N 454.695 6.815 30 1 JKEF CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](/C=C2\CCOC2=O)(CO)OC1=O 34800482 BUPJTRCQJZCMHE-VGRIZRBTSA-N 460.655 6.502 30 1 JKEF N#C/N=C1\N(CCCCCCOc2ccc(Cl)cc2)C(=O)[C@H](c2ccccc2)N1c1ccncc1 38148530 NZKDMIUEUZPTBV-VXBTUAHHSA-N 487.991 5.601 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 40918662 IEKMEVXMHYPYPV-DJEZTIHDSA-N 474.726 6.761 30 1 JKEF CCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1 49767396 KRXKRSZEKGIKFX-UHFFFAOYSA-N 471.812 7.348 30 1 JKEF CCC[C@@H](C)Oc1ccc(C(=O)/C=C/c2c(/C=C/c3ccc(OC)cc3)cc(OC)cc2OC)cc1 71332888 UVTSJHOXUBTRKX-QRHCZTBJSA-N 486.608 7.346 30 1 JKEF CCCCCCCCC[C@H]1[C@H](C)c2c([nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 73351347 QHYWGGCZUYFENA-AREROMISSA-N 456.630 7.315 30 1 JKEF CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]3(C)CC[C@]4(C)CC[C@@](C)(C(=O)O)C[C@H]4[C@]3(C)CC[C@@]21C 95486001 KQJSQWZMSAGSHN-CMMBNUEMSA-N 450.619 6.698 30 1 JKEF biogenic,in-vitro C/C(=N\Oc1cccc(C(F)(F)F)c1)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1 96170355 XMDXMSIFYNXOCK-VWJSQJICSA-N 462.435 5.085 30 1 JKEF COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4cccnc4)cc3)[C@H]2c2ccccc2OC)cc1 96176394 MEXNBQAJSJFAFM-MHZLTWQESA-N 492.531 5.549 30 1 JKEF Cc1nc(N/N=C\c2cn(-c3ccccc3)nc2-c2cccs2)sc1/N=N/c1ccc(F)cc1 103171271 XJEXOYFUAKYXSI-KESFVHJJSA-N 487.589 7.366 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 104034024 CYCQVCRUCQEDGN-DQWBYZGCSA-N 452.532 5.730 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(C(=O)O/N=C(\N)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 118921600 GHANJNCRQRGIGM-OPXRDTOJSA-N 490.644 5.589 30 1 JKEF CCOC(=O)C1=C(c2ccccc2)N=C(SCC(=O)Nc2ccc(C)cc2)[C@@H](C#N)[C@H]1c1ccco1 169727345 LAQROJISALTNOU-URXFXBBRSA-N 499.592 5.570 30 1 JKEF COc1ccc(C(=C2C=CC(=O)C=C2)c2c(C#Cc3ccc(O)cc3)cccc2-c2ccc(O)cc2)cc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c1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1 473127334 VUHXTRUKOUGREM-MVJHLKBCSA-N 471.685 8.090 30 1 JKEF N#Cc1ccccc1SCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586964400 CMAJKKBTZWGCRH-UHFFFAOYSA-N 488.516 5.546 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc(C)n(-c3ccc(OC(F)F)cc3)c1C)O2 587381495 GDRGHBWQOPQEJZ-VWLOTQADSA-N 451.473 5.361 30 1 JKEF N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2cccc(Cl)c2)n1 587545110 GQZDICRYMJBAQM-BKMJKUGQSA-N 471.900 5.526 30 1 JKEF 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CC(C)n1nc(C#Cc2cccc3c(Nc4cccc(C(F)(F)F)c4)ncnc23)c2c(N)ncnc21 1857551046 PXVDDRKDMWRTOW-UHFFFAOYSA-N 488.477 5.095 30 1 JKEF CC[C@@H]1CCCCN1C(=O)CSC(=Nc1ccccc1F)[C@@H](C#N)c1nc2ccccc2s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C=C(CC[C@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C 34108842 KVAQLXUMUVEKGR-RFPQCRKCSA-N 498.704 6.797 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCC[C@@H]1CO[C@H](CO[P@@](=O)(O)OCC[n+]2ccsc2)C1 43888909 NKYNOTPXTMCWLL-ZEQRLZLVSA-O 490.667 6.666 30 1 JKEF C[C@H](C=O)CCCCC[C@H](CCC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1)Cc1ccc(O)cc1 85510380 WDGGGYMAXSWHNS-GYHMDYGXSA-N 453.603 5.742 30 1 JKEF biogenic,in-vitro Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)cc2)o1 103233469 KQAGNCPPBJGDMB-IZZDOVSWSA-N 473.960 5.918 30 1 JKEF COc1cc([C@@H]2C3=C(N=C4Sc5ccccc5N42)C(=O)c2ccccc2C3=O)cc(OC)c1OC 103238750 GYRJPSNWJBOSSA-HSZRJFAPSA-N 484.533 5.069 30 1 JKEF CCCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 104071214 OAAAJDIOZBYYIV-QPQMVVSWSA-N 471.594 5.890 30 1 JKEF C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 116489594 DRJAAODMPBOZLH-UHFFFAOYSA-N 462.891 12.895 30 1 JKEF CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]12C 137449420 LZZDDKOYYZTLIC-FNHDXSHMSA-N 450.619 5.920 30 1 JKEF C#CCN1CCC2=C(C1)c1c(O)cc([C@H](C)[C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C 148775663 FURLNLYBYOXKSY-LEWJYISDSA-N 461.621 6.557 30 1 JKEF C=CCc1cc(OC)c(O[C@H](C)[C@@H](OCCOCCCC)c2ccc(O)c(OC)c2)c(OC)c1 206030680 NZXLYJCCGPQASZ-NIYFSFCBSA-N 474.594 5.488 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3CC=C4[C@@H]5C[C@@](C)(C=O)CC[C@]5(CO)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12 238731791 QKTVVYNZVLXBAT-LXJKIJFYSA-N 472.710 5.291 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O 238750112 FYWUOIUATXATOH-NNRJOUPGSA-N 456.711 7.566 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCC[C@H](CCCC(=O)OC)OC 238777110 CFIIJMQMXAOFAR-GDLZYMKVSA-N 468.807 9.947 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C(C)C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 299847903 XMNOTQLKBXTWTF-RGAAFHQASA-N 472.710 7.429 30 1 JKEF 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C=C(C)[C@H]1CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@@H](C(=O)OC)C(C)(C)[C@@H]3CC[C@]21C 255222029 JXXFBLSQWGILMO-GRWLMCNFSA-N 468.766 8.453 30 1 JKEF C#CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)[C@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 299820203 CPCMCUIRWVQXIM-UTSFIFHZSA-N 478.717 6.999 30 1 JKEF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587072882 ZEFXKXYNQHZBIX-JWBNFHBOSA-N 450.291 7.126 30 1 JKEF CCCCCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587405284 KGQHSPFFJQTUIM-HHHXNRCGSA-N 471.770 9.733 30 1 JKEF CCC#CCOc1cc(Br)ccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587675889 BEAQUMGXYUQVRD-ZSEKCTLFSA-N 481.203 5.767 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(Cl)C(=O)c1c([N+](=O)[O-])cccc12 587704204 IPTFPUWTCJNNRC-RLBGWGEZSA-N 486.124 5.160 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccc(C#N)cc23)N1 587757579 OURIZXZOPSQJFB-XMHCIUCPSA-N 484.369 5.821 30 1 JKEF Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1-c1cccc(C(=O)O)c1 587877679 RHNIJVYPBRMEJL-UHFFFAOYSA-N 452.337 5.377 30 1 JKEF Cc1oc(-n2c(C)cc([C@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)c(C#N)c1C 963165809 BPLWWIKWWRJCHH-NHCUHLMSSA-N 491.897 5.536 30 1 JKEF COc1cccc([C@@]2([C@H]3CC[C@@H](C(=O)O)CC3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963188086 AAGRTBBVSLMQAL-YZOHHVQUSA-N 480.608 5.953 30 1 JKEF COc1cc2ccc(=O)oc2c([C@@]2(C)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1OC 963190336 MSJAMYKTRGAVPO-MUAVYFROSA-N 466.537 5.197 30 1 JKEF COc1cccc([C@@]2(c3ccccc3Cl)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)n1 963191735 HOQYFQIGEQCOPU-WNJJXGMVSA-N 465.984 6.158 30 1 JKEF CCN1C=C(C(=O)O)[C@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2cccc(Cl)c21 963207656 RMPRTIKRIGZIQZ-NAKRPHOHSA-N 469.972 5.515 30 1 JKEF CCC(CC)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccnc1 1857548451 IUIACFZUMMFALW-IZZNHLLZSA-N 470.548 5.448 30 1 JKEF COc1ccccc1[C@H]1c2ccc3ccccc3c2OC(=NBr)[C@]1(Br)C#N 1857587717 AWMLSEBYYUXPOX-RXVVDRJESA-N 486.163 5.738 30 1 JKEF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1Cc1ccccc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c1c(c(C)c(O)c3c1O[C@H](c1ccccc1)CC3=O)O2 13376820 NJQFCQXFOHVYQJ-PMACEKPBSA-N 488.580 6.323 30 1 JKEF biogenic,in-vitro O=C(O)/C(=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)c1ccccc1 13557725 AEVHAKXZQAPBIQ-QBJWFPPQSA-N 494.591 6.941 30 1 JKEF C#C[C@H](O)/C=C/CCCCCCCCCC/C=C\CCCCCCCC[C@H](O)C#CC#CC#CCO 14823847 OWUBELJGCSVHLJ-TUEHXAPJSA-N 492.744 6.478 30 1 JKEF CCCCCCCCCCCCCCCc1cccc(OCCCCCC(=O)NC2CC2)c1 43552994 DHUAJEVLGAPJFM-UHFFFAOYSA-N 457.743 8.538 30 1 JKEF Cc1cc2cc(/C=C/C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)ccc2[nH]1 45188654 MVTUOYFGFVZLOI-IZZDOVSWSA-N 480.656 5.527 30 1 JKEF Clc1ccc([C@@H]2CCS/C(=N\c3ccc(CCNc4nc5ccccc5s4)cc3)N2)cc1 49035722 LECUTEIZFVHKFD-NRFANRHFSA-N 479.074 7.060 30 1 JKEF CC(=O)O[C@H](/C=C(\C)CC/C=C(\C)[C@@H]1C[C@H](O)C(C)(C)O1)C/C(C)=C/CC1=CC(=O)C=C(C)C1=O 86007523 JTRPFLRWMDKEAG-RDCDDFQPSA-N 484.633 5.270 30 1 JKEF O=C(O)COc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)c1 96272285 ZMRQFSIRFKMPNQ-UHFFFAOYSA-N 462.841 5.020 30 1 JKEF Cc1n([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)cc[n+]1CC(=O)c1ccc(F)cc1 96915818 MXNFREMFSHAFBL-WJOKGBTCSA-N 475.543 6.643 30 1 JKEF CC(C)=CCC[C@](C)(O)[C@@H]1CC2=C(O1)[C@@](CC=C(C)C)(C(=O)C(C)C)C(=O)[C@@](C)(CC=C(C)C)C2=O 146765068 VCVXQWHGEPXTAL-QOTGBRPGSA-N 498.704 6.609 30 1 JKEF O=C(COc1ccc(C(=O)/C=C/c2ccccc2)cc1)NCCCNc1ccnc2cc(Cl)ccc12 299857269 FCQDLIPIQOZOKF-VGOFMYFVSA-N 499.998 5.782 30 1 JKEF CCCCCCCCOc1cc2nc(Cc3csc4nccn34)[nH]c2cc1Br 587040381 KBFQAARZOGLPEY-UHFFFAOYSA-N 461.429 6.365 30 1 JKEF CCCCCCCCC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356365 QGRCEWATIUMEIB-JDXGNMNLSA-N 460.589 7.926 30 1 JKEF C=CCOc1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542425 XTYPMWGHPFNEDE-OFNKIYASSA-N 453.288 5.422 30 1 JKEF CC(C)(C)OC(=O)Nc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894605 QQHXDHMMXAZRSR-UHFFFAOYSA-N 451.325 5.190 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cccc(OC(F)(F)F)c2[nH]1 587959361 LSYFZLJHIUMWRQ-MDZDMXLPSA-N 494.686 10.212 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962638627 MZSFXSDSFHSELI-OHSXHVKISA-N 494.513 5.628 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(C#N)cc2)(c2ccc(CN3CCN(C)CC3)cc2)N1 962961145 SSJQFIGFQXYWAP-WXGMZPBLSA-N 489.667 5.003 30 1 JKEF Cc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963187183 HZLYYEZXPKSGPG-AZUODYCOSA-N 450.582 5.863 30 1 JKEF CCC(C)(C)[C@@]1(c2ccccc2C#N)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963854268 MXZNYGLBCAUYNO-KPURRNSFSA-N 476.617 6.183 30 1 JKEF CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]23)cc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c2ccccc2)CCCC1 2356550530 WLRZDTSOJGFBJQ-XZWHSSHBSA-N 482.793 10.263 30 1 JKEF C=C(CCC=C(C)C(=O)O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@](C)(CCC(=O)OC)[C@@H](C(=C)C)CC[C@]12C 2356587971 FCJMSYBZNPUJID-DVQWAJNYSA-N 484.721 7.748 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2(CC[C@@H]1CC[C@H](CNc2ccccc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c3ccc(C)c(CCC(=O)C(C)C)c3C=C[C@@]12C)C(C)C 2356854385 ROAFCAAVLHMLSQ-RCQSMIRISA-N 480.689 6.518 30 1 JKEF N#Cc1cccc(-c2ccc(CN(CCCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 28529353 BPFHLARZSZGTAE-UHFFFAOYSA-N 491.010 6.538 30 1 JKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)c(F)c1 28902917 OMIHQKYKCRPXPH-UHFFFAOYSA-N 487.720 8.318 30 1 JKEF O=C(NCCCCCC/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1O 45350862 GPSMLBVXSMDRGK-YDZHTSKRSA-N 498.215 5.032 30 1 JKEF CCCOc1cc(C#N)cc(OC)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccccc12 53295898 DGEUEZLEGLSRSC-UHFFFAOYSA-N 451.486 5.706 30 1 JKEF COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(C)cc2)cc1[N+](=O)[O-] 64417058 SJYADFMBLHITPY-NDENLUEZSA-N 463.486 5.361 30 1 JKEF C=C(C)[C@@H]1C[C@@H](O)C(C)=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@]1(C)CCC(=O)OC 71295066 JDTRJLXTQXQSSV-FJWCHDPXSA-N 484.721 6.977 30 1 JKEF in-vitro CC1(C)CC=C(C#Cc2ccccc2)c2ccc([C@H](O)C(=O)Nc3ccc(C(=O)O)cc3F)cc21 71295405 WRFKSXGHNBNHGU-SANMLTNESA-N 469.512 5.312 30 1 JKEF CC[C@@H]1CCC(=O)CC(=O)/C=C/c2cc(OC)c(O)c3c2C[C@H]2CC1=Cc1c2c(cc2ccccc12)C3 85596476 GORCWPOFBDFGNC-RJARCIMUSA-N 492.615 6.933 30 1 JKEF biogenic,in-vitro CCCCCCC/C(=C(\c1ccccc1)c1ccc(OC(C)=O)cc1)c1ccc(S(C)(=O)=O)cc1 103167733 LOMJZDAYSOUQHW-FLWNBWAVSA-N 490.665 7.335 30 1 JKEF O=C1Nc2ccccc2/C1=N\c1ccc(Oc2cccc(/N=C3/C(=O)Nc4ccccc43)c2)cc1 103178938 YGRHAYCZNSPMPS-UHFFFAOYSA-N 458.477 5.625 30 1 JKEF C[C@H]1C[C@@H](NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1 145987877 XSRMOBWCFNVEME-QFBILLFUSA-N 475.980 5.110 30 1 JKEF C[C@H](NC(=O)C#Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)c1ccccc1 169345182 MEKVGERZZIOZKE-INIZCTEOSA-N 485.893 6.232 30 1 JKEF CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(S)cc2)c1 169977612 PXUCPIADCGMAPI-CSKARUKUSA-N 451.752 5.937 30 1 JKEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)[C@H](OC(=O)/C=C\c5ccccc5)CC[C@@]4(C)[C@]2(O)CC[C@@H]1C3 238768512 JZOCBKSMVFBSKG-YNFQPZDQSA-N 464.602 5.390 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)(C)C 255214556 HBVBENINMOWHEK-QOHBYMPJSA-N 496.820 9.376 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255251666 ODSSDTBFHAYYMD-TXMWGPFBSA-N 468.766 8.596 30 1 JKEF C/C(=C/CC[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 257627745 XRBLVCACUHPHDE-KVNPRXSJSA-N 484.677 5.902 30 1 JKEF endogenous,in-man CCCCCCCCOc1cc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2cc1Br 587260578 UWZCMQRNMMNDCZ-ULQDDVLXSA-N 494.430 5.725 30 1 JKEF CCCCCCCCCCCCCCCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604351 VPTCYKVGGIOCNG-IAPPQJPRSA-N 466.662 8.594 30 1 JKEF N#Cc1cc(Br)c2[nH]c(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)nc2c1 587782916 SDBIDTJUNFSZKJ-UHFFFAOYSA-N 494.392 7.034 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc2c1NCC21CCN(C(=O)OC(C)(C)C)CC1 587911145 KVRODSKNVDBMOC-UHFFFAOYSA-N 452.982 5.443 30 1 JKEF CC(=O)C1=C(CNc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)N(C)C(=O)N[C@@H]1c1ccccc1 653738149 PBPCMLIQEXLOCB-VAACGYSUSA-N 499.998 5.887 30 1 JKEF CCCCc1nc(/C=N/N2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c(Cl)[nH]1 653864032 ISZYIYONKBGMQF-JFLMPSFJSA-N 463.969 5.179 30 1 JKEF CCSc1sc([C@]2(c3ccccc3)N[C@@H](CC)Cc3c2[nH]c2ccccc32)c(N)c1C#N 962949753 QRDYMEDTELVQST-MRDQGFSESA-N 458.656 6.011 30 1 JKEF CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164632 ABDPFROUAZZNDV-FUHWJXTLSA-N 469.784 5.769 30 1 JKEF CCOC(=O)C1CCN(c2ncccc2[C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)CC1 963193049 RFQIFIGRHYPGON-WUFINQPMSA-N 480.612 5.073 30 1 JKEF CCCCCCCCCCCC[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411549 BZEONGWHFYMQPP-NSOVKSMOSA-N 488.672 7.672 30 1 JKEF CCCCCCCCCCCCCCCC(NCc1ccccc1C)=C1C(=O)O[C@H](CO)C1=O 1857624430 MXDGGQCDRJPWFE-AREMUKBSSA-N 471.682 6.307 30 1 JKEF CC(=O)OCC[C@]1(C)[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)CC[C@@H]1[C@@H](C)C=C[C@@H](C)C(C)C 2356332360 FROIKMSNOWQOFC-CMSQUADZSA-N 488.709 5.494 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@H]1[C@]3(C)CC[C@H]2[C@@](C)(C=O)[C@@H](O)CC[C@@]12C 2356345817 BICZFYRWUHELRT-RYMRWEQBSA-N 468.678 6.333 30 1 JKEF C=C1COC(=O)CC[C@]23C[C@]24CC[C@]2(C)[C@H]([C@H](C)CC(=O)C=C(C)C)CC[C@]2(C)[C@H]4CC[C@@H]13 2356409612 NLURVCXOWHUMQW-SBRZNNMUSA-N 452.679 7.060 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](C[C@H](O)[C@H]4[C@]5(C)[C@H](CC[C@@]43C)C(C)(C)C(=O)C[C@H]5O)[C@H]12 2356409681 PLLILOVVTMRYNY-OIRUEXSGSA-N 456.711 6.175 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(C)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356409827 UDHSJYCTCUJPTP-XOLGLMLDSA-N 458.727 5.968 30 1 JKEF CNC(=O)c1c(N(C)C=O)ncn1CC=C(C)CCC=C(C)CCCC(C)=CC(=O)C=C(C)C 2356469287 HJVNDSAZMAKFEY-UHFFFAOYSA-N 468.642 5.160 30 1 JKEF CC(=O)O[C@@H]1[C@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12OC(=O)[C@@H](C)[C@@H]2C 2356496217 GHGAUOFSOCIDAM-QAGOUAADSA-N 496.644 5.012 30 1 JKEF COc1c(CC=C(C)C)c(O)c(C(=O)C2=CCC[C@H](C)[C@@H]2[C@H](C)O)c2oc(=O)c(C)c(C)c12 2356504084 DMYAAHDGSITLHJ-GZRFBZBPSA-N 454.563 5.169 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCCCCC#CCCCCCCCCCCC#CC#CCO 2356504554 WAHSICHAYKKWOI-UMSFTDKQSA-N 492.788 8.121 30 1 JKEF COC(=O)C(C)=CC[C@@H](OC(C)=O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356680306 CJXWFEZBFQONFN-QCFJMIBYSA-N 482.661 5.988 30 1 JKEF C=C1C[C@]2(CC[C@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCCC1 2356744949 RHPXNORWIVZZQP-AVIATSOFSA-N 468.766 8.369 30 1 JKEF C=CCCCCCCCCCCCC[C@@]1(O)C=C[C@@H]2N(CCCCCNC(=N)N)CCCN21 2356813418 CGPNCYAKIXSBFZ-XNMGPUDCSA-N 461.739 5.099 30 1 JKEF CC(C)(C)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1 28903005 TXKVDQBPLCHMEA-UHFFFAOYSA-N 465.428 6.515 30 1 JKEF C=CC(C)(C)c1cc2c(cc1O)O[C@H](c1cc(O)c(O)c(CC=C(C)C)c1CC=C(C)C)CC2 32050019 RPBKTSQYNACKIG-MHZLTWQESA-N 462.630 7.351 30 1 JKEF biogenic CC1=C(C(=O)OCC(C)C)[C@@H](c2cc(C(F)(F)F)cc(Cl)c2F)C2=C(CCC(C)(C)C2=O)N1 43079771 MBZBLNXMICXWDJ-GOSISDBHSA-N 487.921 6.301 30 1 JKEF CN(C)c1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)noc2n1 45287633 IIKFVKFZXCKTPW-UHFFFAOYSA-N 455.301 5.839 30 1 JKEF COc1ccc(/C=C/C(=O)C(=Cc2ccc(C)o2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC 72109694 MCBYCQNVULBOPV-INOXDZRUSA-N 488.536 5.571 30 1 JKEF Cc1cc(F)ccc1[C@@H]1CNC[C@H]2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N21 84382925 ZAORQCXCRAXLLN-HKUYNNGSSA-N 475.408 5.122 30 1 JKEF CCCCCS(=O)(=O)/N=C(O)/C=C/c1ccc(OCCOC)cc1Oc1ncccc1Cl 84604756 PBLUAYDREMPFRL-PKNBQFBNSA-N 482.986 5.042 30 1 JKEF CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(N)cc3)c2)c1 85630006 LUTSPOCQOVCLHW-VOTSOKGWSA-N 487.640 6.531 30 1 JKEF biogenic,in-vitro C=C(C)[C@H]1CCC2=C(CC[C@@]3(C)[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)CCC(=O)O 85853394 GVBMRRFNKPJHKN-BMJRCSCMSA-N 470.694 7.638 30 1 JKEF in-man CCCCCCCCCCCCCCCC(=O)c1c(OC(C)=O)cc(OC(C)=O)cc1OC(C)=O 238742438 GBFMGKNSKXNKCP-UHFFFAOYSA-N 490.637 7.127 30 1 JKEF CC1=C[C@]2(C=C([C@H]3CC[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)C(=O)C=C[C@@]67C[C@@]57CC[C@]34C)C(=O)N2)OC1=O 255225608 LCURYGQDSSFHMK-KWPDOPHASA-N 475.629 5.026 30 1 JKEF CC(C)=CC(=O)C[C@H](C)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@]45C[C@]35CC[C@@]12C 255234344 MHYRRZYXXGBKFA-JERYBCJESA-N 454.695 6.527 30 1 JKEF C=C(C(C)C)[C@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@@]35CC[C@]12C)OC 255271603 UKMAVBUZVJUBHV-XSIRGDQZSA-N 484.809 8.694 30 1 JKEF C=CCn1c2ccccc2n2nc(C)c([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c12 587587249 NFDOUEQIXXBBFM-RBJSKKJNSA-N 465.509 5.366 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587798669 VBIHEDJUMGZZDN-YVPSIOQSSA-N 473.430 6.090 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)/C(=C\c1ccccc1)C(=O)c1cc(C(=O)O)ccc12 587825698 IAIUVLOCQUAGJS-GGTGDCEBSA-N 492.344 5.344 30 1 JKEF COc1ccc2ccccc2c1-c1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)on1 587876942 QWKNRNVNTQOBDZ-UHFFFAOYSA-N 479.363 5.715 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2oc(N)nc2c1NC(=O)C(C)(C)C 587911484 JERUJRXNMPPOIN-UHFFFAOYSA-N 476.758 5.219 30 1 JKEF C[C@]1(c2ccc(-c3cccc(C#N)c3)cc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962949837 CVMGGEAYDVAICA-AREMUKBSSA-N 462.515 6.159 30 1 JKEF N#Cc1c(/N=C/c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2cc(Cl)cc(Cl)c2)n2c1CCC2 1772653941 KTOMDZHWSFXMGY-RPPGKUMJSA-N 468.300 5.524 30 1 JKEF CCCCCCCCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O 1857578358 WYKKFMPLRHZNAQ-HFYVVNBOSA-N 499.692 7.457 30 1 JKEF CCCCCCCCCC(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC 1857610247 IAQDQAFYVVOHEE-UHFFFAOYSA-N 450.579 6.649 30 1 JKEF CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@@H]2c1cn(-c2ccc(Cl)cc2)nn1 1857635974 SLMUBNDGNPXNGQ-VWLOTQADSA-N 455.945 6.241 30 1 JKEF C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccc(Br)cc2)nn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c1ccc(O)cc1CC(=O)OC 2356524408 DCLWADPIKLDUHS-RBJSKKJNSA-N 470.606 5.390 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)O)[C@@H](C(C)C)CC[C@@]43C)[C@@H]12 2356657185 XBUQFYUMLKNVRE-UPYOXYKNSA-N 458.727 7.336 30 1 JKEF COC(=O)[C@H](C)[C@]1(C)CC[C@@H]2[C@](C)(CC[C@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@H]1CC=O 2356687433 PWKQZDMZFVDSHE-SYMDTSRNSA-N 472.754 7.856 30 1 JKEF COc1ccc(C=Cc2nc(C#N)c(N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)o2)cc1OC 2356738653 XTQFSJDYAOBCLM-ROJPAJKQSA-N 486.616 5.133 30 1 JKEF C=CC(C)(C)c1cc2cc(OC)c3c(c2oc1=O)O[C@@H](C(C)(C)C=C)[C@H](c1ccc(O)c(OC)c1)O3 13370120 IVPNQUAZPQHETD-JYFHCDHNSA-N 492.568 6.073 30 1 JKEF biogenic CCc1ccc(C#C[C@](O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1 13488753 VSZXKSCVZMOQFB-YTTGMZPUSA-N 467.572 5.962 30 1 JKEF CC(C)c1ccc(O[C@](C)(/C(O)=N/S(=O)(=O)C(F)(F)F)[C@@H](C)c2ccc(Cl)cc2)cc1 27548935 ZCVPLBOTHLLRCC-XOBRGWDASA-N 477.932 6.211 30 1 JKEF COc1cccc(N/C(S)=N/CCCNCc2cc(Br)cc(Br)c2)c1 28385149 DLJVVAZFPODEGX-UHFFFAOYSA-N 487.261 5.098 30 1 JKEF C=C1CCC(C)(C)[C@@H]2C[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]12 36412905 JGXPMSPITBIBHM-ACOAYAOSSA-N 468.766 8.596 30 1 JKEF CCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1 49757498 IMOVDILPVGSAKX-UHFFFAOYSA-N 465.421 7.475 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccccc2)N1 49766974 HUVABQXVXBSPIS-XTEPFMGCSA-N 460.772 7.768 30 1 JKEF C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2C1CCCCC1 84711483 ASKTVFCFZQPHBD-IPPBACCNSA-N 459.541 5.785 30 1 JKEF CN(C)c1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1 98085216 PKJGGUMXRCRKCQ-CXUHLZMHSA-N 456.571 5.256 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccc(Cl)cc2c2ccccc12 100691384 CTCNORPNODZOGW-PMERELPUSA-N 468.125 8.923 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 104096972 JWSRBSFOLQYREM-IQMCKVSPSA-N 457.617 5.900 30 1 JKEF COC(=O)[C@@]1(C)C=CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C 140212830 JTTDIQGBUDRPIM-PTANMKIRSA-N 466.706 7.162 30 1 JKEF C=C(CC/C=C(/C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]1CC=C(C)CC1 142861383 HYJZKCOWAKHVCB-MPVNVHFZSA-N 484.897 12.261 30 1 JKEF COc1ccc(C(=O)/C=C/c2cccc3c2ccn3Cc2cccc(F)c2)c2c1C=CC(C)(C)O2 169311481 FANIFFKISNAHHW-ZRDIBKRKSA-N 467.540 6.918 30 1 JKEF C=CCc1cc(OC)c(O[C@@H](C)[C@H](OCCCCCCCC)c2ccc(O)c(OC)c2)c(OC)c1 224797332 HMPRJWPPAQNILT-KMRXNPHXSA-N 486.649 7.032 30 1 JKEF C=C1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@@H]1C 255221318 JLWXUZXYUMVXPU-ZBYAULNBSA-N 458.727 5.968 30 1 JKEF endogenous,in-man C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H]2O[C@H]2[C@@]1(C)O 255271881 UPHOKMSGYVPUEG-JBZFTPDXSA-N 458.727 6.207 30 1 JKEF C[C@@]1(c2ccc(Oc3cccc(Cl)c3C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587326339 LCIAQYKNJJLLSP-PXJZQJOASA-N 499.925 7.123 30 1 JKEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(COc2ccc(C#N)cc2)c1 587857980 CHEFDPYWZIDHJX-UHFFFAOYSA-N 492.362 6.395 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2c3ccccc3c3ccccc32)c1 587882277 SDNGWQGDQSZXFP-UHFFFAOYSA-N 483.398 6.801 30 1 JKEF COC(=O)c1cccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1 587883619 PLBCJYURPABNPN-UHFFFAOYSA-N 452.337 5.157 30 1 JKEF CC#CCCCCCCCc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587957395 ZFTJLNLEESMWBC-UHFFFAOYSA-N 496.594 5.392 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(C#N)cc(Cl)c2[nH]1 587957902 ZXMBMKYNPMEZQY-MDZDMXLPSA-N 470.145 9.838 30 1 JKEF O=C([C@@H]1Cc2ccccc2[C@H](c2c(F)c(Br)cc(C(F)(F)F)c2F)N1)C(F)(F)F 962729882 KLEVUTHTNSYUOI-XHDPSFHLSA-N 488.172 5.481 30 1 JKEF CC(C)c1ccc(/C=C2\C(=O)c3ccccc3[C@]23NCCc2ccc(C(=O)N(C)C)cc23)cc1 962920619 CDLFOUSXSAWFRE-YLKQWKBVSA-N 450.582 5.181 30 1 JKEF Cc1cc([C@@]2(CC#N)NC[C@H]3CC(=O)N(C)c4cccc2c43)c(C)n1Cc1ccccc1Cl 963021475 GFMHCOIEYHALBU-HRFSGMKKSA-N 458.993 5.017 30 1 JKEF COc1cccc([C@@]2(c3cccc(C#N)c3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963184569 PNHCVRLXUOWWDQ-LADGPHEKSA-N 486.877 5.130 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CC(=O)c1ccc2c(c1)OCO2)C(F)F 963197992 UPDJXXDAUDOKQK-AJTFRIOCSA-N 460.480 5.272 30 1 JKEF COc1c(Cl)cccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857563842 HSMKIJAAZFFORD-UHFFFAOYSA-N 497.929 5.799 30 1 JKEF Fc1cccc(COc2ccc(Nc3ncnc4ccc(C#CC5CCCC5)cc34)cc2Cl)c1 1857764896 IFLOCTUTPJCCFE-UHFFFAOYSA-N 471.963 7.287 30 1 JKEF CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(Cc3ccc(O)cc3)c2)c1 2356471215 RIKZKYPKCTXKEC-UHFFFAOYSA-N 488.624 6.654 30 1 JKEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@H]32)C1=O 2356603466 HVBGVUIALRKBTG-DCEIZZHJSA-N 470.694 6.133 30 1 JKEF CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCCC(C)(C)C5)CC[C@]4(C)[C@H]3CC[C@@]12C 2356746146 XRKFVYSOSJXHRG-LWSJMQFTSA-N 481.721 6.498 30 1 JKEF C=C(CCC=C(C)CCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]1CC=C(C)CC1 2356752510 VBMPUPIHUKBXMP-CMKKOEAFSA-N 482.881 12.181 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)C#CCCCC(O)(CC)CC)C[C@@H](O)C[C@@H]1O 3806479 YRVALTBWWFWRPL-DWPSERIMSA-N 468.722 6.488 30 1 JKEF C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)C1CCCCC1)C(=O)O 3946218 LIOCFGXOSSASLZ-QRGARVHWSA-N 466.965 6.566 30 1 JKEF C[C@H](CCc1ccccc1)/N=C(\O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4793596 HWFSEVBDNWEJMP-MVCUUDKNSA-N 465.597 6.067 30 1 JKEF CCCCCC/C=C/c1ccc(OC)c([C@@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1 17655037 FZMDQOANFAKWNL-BGQXQRBISA-N 457.658 7.591 30 1 JKEF CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)c1ccc(Sc2ccccc2)cc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biogenic,in-vitro C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 34074879 ODSSDTBFHAYYMD-GDSHQNFFSA-N 468.766 8.596 30 1 JKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P@@](=O)(O)OCCO)CC(C)C 36176672 BKGBBIAHTLSMHL-HSZRJFAPSA-N 479.639 6.125 30 1 JKEF CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3cc(C(=O)O)ccc32)cc1 36310633 YOFIHHQLZJBRDF-UHFFFAOYSA-N 477.645 7.188 30 1 JKEF CCCCCCCCCCOc1ccc(CCC(=O)c2c(C(=O)O)n(C)c3ccccc23)cc1 38158689 SXMNQZQTSJJWRD-UHFFFAOYSA-N 463.618 7.212 30 1 JKEF C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 40763334 YHUCDLCUYSQXGS-YUMHNZQISA-N 496.776 7.878 30 1 JKEF C[C@@]12C=C[C@H]3[C@@H]([C@H](SC(=O)c4ccccc4)CC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]21CCC(=O)O1 58532975 BMZNBEIFNGJHHR-HUMCBRQYSA-N 474.622 5.698 30 1 JKEF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@@]2(C)[C@H](O)C1 100775525 FAIBWMGLHJMWQD-JWMQFNKZSA-N 456.711 6.319 30 1 JKEF endogenous,in-man C[N+]1(CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@H]3C2)CCCC1 101638383 BOLCLYGRTLXBTG-MBEZDYHHSA-O 496.050 5.935 30 1 JKEF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C#N 114093823 HPESEFPOVXTVFI-QFPULOKLSA-N 493.732 7.278 30 1 JKEF N#Cc1ccc(Cc2cc(C(=O)C(=O)Nc3c(Cl)cncc3Cl)c3cc(Cl)ccn23)cc1 169323310 QHWJXFZLSVHSGH-UHFFFAOYSA-N 483.742 5.578 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@](C)(O)C/C=C/C(C)(C)OC)CC[C@]32C)[C@@]1(C)CCC(=O)O 238755318 VYZKXDUBWCVPCK-VMKFJFSKSA-N 488.753 7.415 30 1 JKEF COc1nc(C/C=C(/C)C/C=C/C(C)=C\[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C(C)C)c(C)c(O)c1OC 238786342 UAGQCXVZFVQITG-LFEGRVIPSA-N 459.627 5.305 30 1 JKEF CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Sc2nc3ccccc3[nH]2)n1 299865802 OCUFXJXMNYQAIM-OAQYLSRUSA-N 485.569 5.178 30 1 JKEF Fc1cc2[nH]c(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2cc1Cl 587111677 NZKNENFANNECHC-UHFFFAOYSA-N 458.764 7.727 30 1 JKEF CCCCCCCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353009 KRYLZDHINWWGJW-MFMCTBQISA-N 468.653 8.740 30 1 JKEF O=C(c1ccc(Cl)cc1Cl)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625609 HFYYRFZZFFEFFJ-UHFFFAOYSA-N 494.140 7.762 30 1 JKEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 587861260 PMSZHACRGMWCMX-UHFFFAOYSA-N 482.302 6.304 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2c1C(=NOCC1CCCCC1)C(=O)N2 587910201 OGCRIUHJLMIYHP-UHFFFAOYSA-N 452.938 5.010 30 1 JKEF Cc1c(F)ccc2c1[C@](Cc1cccc(C#N)c1)(c1ccc(I)cc1)NCC2 962296187 FJAACOUEUJBNNB-DEOSSOPVSA-N 482.340 5.242 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(N1)/C(=C\Nc1ccc(CC#N)cc1)C(=O)c1ccccc12 962950731 HXUDWRMPMDWKNB-CUKZHTBHSA-N 458.565 5.594 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ccccc1)C1C(=O)c2ccccc2C1=O 963191406 OLLNETCKILEUEQ-NSJVFKKDSA-N 468.556 5.749 30 1 JKEF COc1ccc(F)cc1[C@]1(CC(C)(C)C(=O)O)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963197904 ULLAMJUJZGXKQO-IRPSRAIASA-N 472.560 5.702 30 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C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)c2ccccc2)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O 40413665 WGOBVOHLFZLOCK-YKOFLCQRSA-N 466.618 5.325 30 1 JKEF C[C@H](Nc1nccc(-c2ncn(Cc3cccc(C#N)c3)c2-c2ccc(F)cc2)n1)c1ccccc1 40430558 VYUVZCVIJUCKMF-FQEVSTJZSA-N 474.543 6.239 30 1 JKEF Cc1ccc2c(/N=C(/NC#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)C[C@@H]3C(C)C)cccc2n1 40919084 GFEGAIGQDNEYPL-XMMPIXPASA-N 490.011 5.129 30 1 JKEF COCCOc1cc2c(cc1C#N)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]34CCC(C)(C)C(=O)O4)[C@@H]1CC2 40952381 DBERIEFIHOJVNL-NOPJHZOQSA-N 451.607 5.542 30 1 JKEF in-vivo C=Cc1ccccc1C1(O)CCN(CCCCNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1 45192391 RTUGJIDCAKQWQS-UHFFFAOYSA-N 479.624 5.362 30 1 JKEF COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCCC(=O)NO 45357546 SOCMOTGNRXRMOH-UHFFFAOYSA-N 462.909 5.009 30 1 JKEF CN1[C@H](C[C@H](OS(=O)(=O)c2cccs2)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 45386056 SSRKNCDKTZOVPB-CUYJMHBOSA-N 483.655 5.711 30 1 JKEF CCCCCC/C=C(\C)[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1 49881811 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C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)C=Cc1ccc(O)c(O)c1 2356416416 SLUZPAKLAPWHGG-JCNUWBLFSA-N 484.633 6.324 30 1 JKEF CC(=CC(=O)C[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)C(=O)O 2356453470 ZLKQLOYEUXWDJK-GPTYNQRBSA-N 470.694 6.413 30 1 JKEF CC(=CC(=O)C[C@H](C)[C@]1(C)CC=C2C3=CC[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(=O)O 2356755866 ABGXDYHSMIYRIC-HPGLTJDOSA-N 468.678 6.499 30 1 JKEF C=C(C)C[C@@H](NC(=O)Cc1ccc(C(=O)O)c(OCC)c1)c1ccccc1N1CCCCC1 27564645 ANBDSWDMWLLWAK-HSZRJFAPSA-N 450.579 5.140 30 1 JKEF N#CC1(c2ccc(Cl)c(Cl)c2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 28819001 XRHXFHKJOPMZEL-UHFFFAOYSA-N 485.337 6.343 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[n+]2ccsc2)C1 38157407 FAFBWLNTIBYOSQ-WUFINQPMSA-N 466.796 8.109 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@@H](CCCCC(C)(C)O)OC)C[C@@H](O)C[C@@H]1C 38192601 WFMWZMXXOXADGW-OSLRAWKMSA-N 472.754 7.385 30 1 JKEF C=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C(=O)O)CC[C@]21C 42891630 RDOIACMZJPLQIZ-FNVOJQHCSA-N 456.667 5.590 30 1 JKEF O=C1N/C(=N/c2nc(C34CC5CC(CC(C5)C3)C4)cs2)S/C1=C\c1ccc([N+](=O)[O-])cc1 45368685 PHAJATNLKDXOAS-LSCVHKIXSA-N 466.588 5.411 30 1 JKEF O=C1N/C(=N/c2nc(C34CC5CC(CC(C5)C3)C4)cs2)S/C1=C\c1cccc([N+](=O)[O-])c1 45369597 AWTBYOMTICFDBU-LSCVHKIXSA-N 466.588 5.411 30 1 JKEF CCCCCCCCCCCC(=O)Oc1c(C(C)C)cc2c3c1OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2 49783804 CQDFWOIECBWUPS-ZOYWYXQUSA-N 496.732 8.566 30 1 JKEF C=CCC1=C(O[C@@]2(CC=C)C(=O)c3ccccc3-c3nc4ccccc4nc32)C(=O)c2ccccc2C1=O 72116745 IEKAMJXGYWXXTM-JGCGQSQUSA-N 498.538 6.191 30 1 JKEF CCCCCC/C=C\CCCCC[C@H](CC(=O)O)C[C@@]1(c2ccccc2)CCC2(CCCC2)C1 85506004 ARRSQHCHTVHXGJ-LXHPCIISSA-N 466.750 9.627 30 1 JKEF biogenic,in-vitro C=C1C=C2[C@@](C)([C@H]3CCC[C@H](CO)[C@@H]3C[C@]23CC[C@@H](C[C@H](CO)CC2=C[CH+]N=C2)C3)[C@H]2[C@@H]1C2(C)C 85545117 KVTJBOPTRRNNKM-SFYOQDDCSA-N 476.725 6.537 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCCCCCCC/C=C/C(=O)c1ccc(OC)c(OC)c1 85648352 LRCJVNTYEPXAAZ-GHVJWSGMSA-N 458.727 9.484 30 1 JKEF biogenic,in-vitro CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(C3=NCCS3)cc2)[C@H]1c1ccccc1OC(C)C 96176764 VNEUCNNSYDVPQO-DEOSSOPVSA-N 478.614 5.482 30 1 JKEF CCCCCCCCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC 101314901 UEDDLDXXFKYYCG-DJPSUSIJSA-N 480.601 6.886 30 1 JKEF CCCCCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 103043688 BPPWTUNHJSPQPX-KRKINAOUSA-N 456.779 9.083 30 1 JKEF C=C(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 119283460 FAQBQOGZHZJYRV-LFRVNHRISA-N 458.727 6.112 30 1 JKEF in-man CCCCCCCC/C=C\CCCCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1 143822455 JBBSYDONQXCLOU-KTKRTIGZSA-N 458.683 8.888 30 1 JKEF C=C(CC)C(C)(C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@@]35CC[C@]12C 255198688 BFOZMEARRYKLPD-WHSFMCTISA-N 482.837 9.849 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC(=O)[C@]43C)[C@@H]12 255257223 OXZVCLBRMKYHOG-HICIGQBLSA-N 454.695 6.384 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cc[nH]c6C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 299873925 ANHXOGPGGWNKPY-SOMUAFKDSA-N 463.750 7.678 30 1 JKEF C=CCc1cccc2nc(-c3cc(/C=C\c4cccc(OC)c4)nc4ccc(Br)cc34)[nH]c12 587002124 JPDXYFWTIVRKNK-QBFSEMIESA-N 496.408 7.448 30 1 JKEF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc(C#N)cc(Br)c4[nH]3)c(Cl)cc12 587077842 AOXLBJJRXCIUDX-LLVKDONJSA-N 486.753 6.049 30 1 JKEF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cc2)c1C(F)(F)F 587114750 GWGGBUTYGRMPHT-UHFFFAOYSA-N 472.320 5.168 30 1 JKEF N#Cc1cc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c2cc1C(F)(F)F 587547507 LSHSDHWAYDHZDJ-OFNKIYASSA-N 450.372 5.467 30 1 JKEF Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1Cc1ccccc1Cl 587548004 OQJMOKLAWPDESP-WNJJXGMVSA-N 498.966 6.283 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCc3ccccc3C#N)c2)N1 587735341 VUDOEORGOZARSU-OWJWWREXSA-N 451.339 5.662 30 1 JKEF CCCCCCCCCC1(CCCCCCCCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815093 YGJGDROOLBNALG-QHCPKHFHSA-N 496.593 9.599 30 1 JKEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1 653705287 FAXRFIHHKXBYQC-MZJWZYIUSA-N 452.341 6.405 30 1 JKEF CC1(C)OB(c2ccccc2OCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C 653900953 TYKJLDJIQGYZAH-UHFFFAOYSA-N 471.284 5.771 30 1 JKEF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)C(=O)C(Cl)=C(Cl)C(Cl)=C2Cl 963178192 JAQHMZCAAPZZJB-ANRSDYALSA-N 495.495 5.114 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCN(Cc1ccccc1)C[C@H]2C(F)(F)F 963189616 LPGUOBJBTVQTEA-JCYYIGJDSA-N 475.558 6.089 30 1 JKEF CCc1ccc([C@@]2(CCCCCC(=O)O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1 963191218 GVHZTHRJPUHFAI-VEEOACQBSA-N 466.625 6.651 30 1 JKEF N#Cc1ccc([C@@]2(CCc3cc(F)cc(Cl)c3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963224407 BSDOTJHOMGZDMK-XTEPFMGCSA-N 485.946 5.374 30 1 JKEF CCC1=C(O)c2c(oc(-c3csc4cc(NC(C)=O)ccc34)cc2=O)C(CC)(CC)C1=O 1772579404 RGUQNJITROKLGV-UHFFFAOYSA-N 451.544 5.800 30 1 JKEF CCCCCCCC[N+](C)(C)CC(=O)N=C1C=CC(=C(O)/C=C/c2cccc(F)c2F)C=C1 1857537527 OESYCQAVLNANOI-OBGWFSINSA-O 457.585 6.321 30 1 JKEF COC(=O)[C@@H](C)c1ccc(-c2ccc(O)c(C(=O)/C=C/c3ccc(N4CCCCC4)cc3)c2)c(F)c1 1857640500 CVSBBRPERSLPQY-MXECYCPESA-N 487.571 6.361 30 1 JKEF C[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)C(=C(O)[C@H](O)[C@H]4[C@]3(C)CC[C@H]3[C@@](C)(C=O)[C@@H](O)CC[C@@]43C)[C@H]2[C@@H]1C 2356398134 WEXDTOHXUIUHOB-LPAUHULJSA-N 488.709 5.031 30 1 JKEF CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCc1ccccc1 2356437871 LQJKLTWHJMDOQD-UHFFFAOYSA-N 455.771 9.681 30 1 JKEF C[C@@H]1CC(=O)C(CC(=O)O)=C2C[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]21 2356465787 HCGKXQGWNHIMHE-TVUCSQROSA-N 452.635 6.151 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4cc[nH]c4)C3)CC3(CCCC3)[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@@]23C 2356471969 GSQUGQHDCFQKIM-BTEJAHJKSA-N 485.756 8.027 30 1 JKEF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@]12C 2356485826 UNVNGRLSNXYHBW-MFPUESENSA-N 478.673 6.882 30 1 JKEF CCCCCCCC[C@@H](C(=O)OC)[C@@H](O)c1cccc2nc3c(C(=O)OC)cccc3nc12 2356713071 XYAROAHOMQQVOG-DVECYGJZSA-N 452.551 5.143 30 1 JKEF CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C(C)C 13863658 OZIQEFLVKCIGLR-UHFFFAOYSA-N 480.410 5.197 30 1 JKEF Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc([C@H](N)c3cncn3Cc3ccc(C#N)cc3)ccc21 14955759 VCTQLMMESGUDDR-NDEPHWFRSA-N 479.971 5.023 30 1 JKEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1 19727359 OIBDWVGGRILUIR-QZSLBMNHSA-N 490.394 5.244 30 1 JKEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@]1(O)CCc1ccc2c(OC)ccc(OC)c2c1 28869952 WAQNTXILNFGZRB-AMEOFWRWSA-N 466.618 5.856 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCC(=O)N2CCCCC2)C[C@@H](O)C[C@@H]1O 34048433 DXWZPQRKPXFQGC-QCUPEZPBSA-N 455.683 5.556 30 1 JKEF N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#Cc4ccncc4)ccc3c2[nH]1 35872834 WXGJRTYQVRFUOF-UHFFFAOYSA-N 479.930 6.728 30 1 JKEF Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CCO)ccc23)cc1Cl 40943304 SBRROLLITZORDY-DUXPYHPUSA-N 461.978 5.784 30 1 JKEF CSc1ccc(-c2n[nH]cc2/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1 64549818 SYRJZNGOXZJSOS-BRJLIKDPSA-N 459.556 5.475 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C(C)(C)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O 66263828 OJFLQTYBOGSXCL-FBJARBBYSA-N 458.727 7.480 30 1 JKEF Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1 71316613 GIBBPQYEWNGIBY-UHFFFAOYSA-N 460.566 5.780 30 1 JKEF COc1ccc(-c2nc3ccc(F)cc3c3c2-c2ccc(OC)cc2/C3=N\OCCCN(C)C)cc1 82155309 PNFPOPJOJFWSCQ-UUDCSCGESA-N 485.559 5.759 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 95573580 CMDOQXSBVNWCEM-AKDRKZOISA-N 454.651 6.569 30 1 JKEF endogenous,in-man COc1c(C)cc(O)cc1/C=C/[C@@](C)(O)CC(=O)/C=C(/C)CCC[C@H](C)C(=O)/C=C/C(C)(C)O 95590198 KQMOBTZIZPBRGT-DOYOEPBCSA-N 472.622 5.082 30 1 JKEF CCCCCCCCOc1ccc(-c2coc3cc(OCCCCCCCC)cc(O)c3c2=O)cc1 103272184 LIILKCYSDVDAKN-UHFFFAOYSA-N 494.672 8.644 30 1 JKEF C=C(C)[C@@H]1CC[C@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC=C(C)C(=O)O5)CC[C@@]24C)C[C@@]13CCC(=O)O 103585809 RRSQKAFYPICCAZ-HTMOBYMDSA-N 468.678 6.944 30 1 JKEF biogenic,in-vitro CCCCCCCCCCC[C@H](C)CCCCCCCCCCC[C@H](C)CCCCCCCC 136839522 WAKFRAJAPWROAU-NOCHOARKSA-N 478.934 13.221 30 1 JKEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1ccc(C(=O)NC(C)C)cn1 150155614 WAVHVTFLEGOTGM-UHFFFAOYSA-N 481.600 5.163 30 1 JKEF O=C1/C(=C/c2cn(Cc3cccc(Br)c3)c3ccccc23)Oc2cc(O)cc(O)c21 169344585 XWBBJOPVEPACOL-AFPJDJCSSA-N 462.299 5.480 30 1 JKEF CC1(C)OB(c2ccccc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C 198306526 RIOHWDJTMAJIGL-UHFFFAOYSA-N 464.371 5.065 30 1 JKEF N#C[C@H](c1ccnc(O[C@@H](CN2CCCCC2)c2ccccc2)n1)c1nc2ccccc2s1 204086502 WOADMXRMAGAQHC-OFNKIYASSA-N 455.587 5.348 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCCCCCC 238753107 IALBJVPPLHMBDR-OUYGKKDFSA-N 478.934 13.077 30 1 JKEF C=C(CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)C(C)C 255263874 RXGASPGUGIJNNX-OOBFFZCBSA-N 474.770 6.747 30 1 JKEF N#Cc1cc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c2cc1C(F)(F)F 586998026 GXQJCRGKTKXZMD-SOFGYWHQSA-N 458.237 6.646 30 1 JKEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)nc2cccc3c2c1-c1ccccc1C3=O 587104036 MNZDZABPBMLSGA-DEOSSOPVSA-N 484.596 5.323 30 1 JKEF Fc1c(Cl)cc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc2c1F 587109112 BBANNRNRLCQHTM-UHFFFAOYSA-N 492.753 7.991 30 1 JKEF C[C@]1([C@@H](C#N)c2cccc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325220 XCEOGLNKQZGAQS-ODGPQVTHSA-N 466.306 5.719 30 1 JKEF COC(=O)c1c(-c2ccc(C(F)(F)F)nc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625956 NUDYZGTULXZMGZ-UHFFFAOYSA-N 456.264 6.073 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(C(=O)O)CCCCCC2)cc1 587883377 IXEAYHQPKFZRHZ-UHFFFAOYSA-N 458.385 5.380 30 1 JKEF CC(C)(C)OC(=O)NC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCC1 587883755 WNLXRCANWSYPJQ-UHFFFAOYSA-N 487.427 5.608 30 1 JKEF Nc1c(Br)cc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892254 CUDRJDDJLAEPAE-UHFFFAOYSA-N 480.111 5.067 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cccc([N+](=O)[O-])c2[nH]1 587960099 NWAQIEXAUSBMFJ-KTKRTIGZSA-N 455.687 9.221 30 1 JKEF CCCCc1ccc(NC2=C(Cl)C(=O)c3ccccc3[C@@]23c2c(N)ccc4c2CCN3C4)cc1 962957111 LYVYKRRJUPIFRX-GDLZYMKVSA-N 470.016 5.986 30 1 JKEF CCCCCCCOc1ccc([C@]2(CCC(=O)O)c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963108738 PMHFKANTWFEQJN-RBJSKKJNSA-N 453.598 6.304 30 1 JKEF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1ccc(C#N)cc1)c1cccc(Cl)c1 963150058 QAKAZBQUIFCNRE-CJFMBICVSA-N 495.988 5.206 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCc1c2cc2ccc3cccc4ccc1c2c34 963199832 ZJKNGUOWPHWDIC-YYFXGUOYSA-N 488.634 8.287 30 1 JKEF CCc1ccc(/N=C2\S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cc4)c3)C(=O)N2C)cc1 1772606019 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C=C(C)[C@H]1CC[C@@]2(C(=O)OC)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@](C)(CCC(=O)OC)[C@@H](C(=C)C)CC[C@@]43C)[C@@H]12 2356520059 YNRWXJMYFNSSJG-CURSUNFYSA-N 498.748 7.526 30 1 JKEF C=C(C)C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@](C)(CCC(=O)OC)[C@H](C(=C)C)CC[C@]12C 2356542797 AETURDPQOMQBOH-LUXYVMINSA-N 486.737 6.625 30 1 JKEF CC(=CC=C[C@H](C)[C@]1(C)C[C@@H]2O[C@]23[C@]1(C)CCC(=O)[C@@]31CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C)C(=O)O 2356667886 UONZCNGOTPYRMX-LGPSDIMISA-N 484.677 5.710 30 1 JKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@@H](O)CC[C@@]1(O)CCC2(CCCC2)C1 2356726298 UFLNXVJKZIUIOQ-HQQJGFCBSA-N 468.719 6.366 30 1 JKEF C=C(CC[C@](C)(O)[C@@H]1[C@H](O)C[C@@H]2[C@@H]3CCc4cc(OS(=O)(=O)O)ccc4[C@@H]3CC[C@]12C)C(C)C 2356831339 JOGWUZSAGSFJKC-WFCBXJKGSA-N 492.678 5.055 30 1 JKEF COC(=O)[C@H]1C[C@@]2(C)[C@@H](CC[C@]34O[C@@]23CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@]24C)[C@H](C)C1=O 2356872136 YPFAKSQRJSJHGJ-TVUIVBJYSA-N 486.737 6.987 30 1 JKEF CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C#N)cc1)c1ccccc1 198398916 RIAOMNRYQOJXMG-YTTGMZPUSA-N 497.642 7.726 30 3 JKEF C=CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCC)[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1 26576821 NBYCGOUEQOTOSO-VFIRIRBLSA-N 474.513 5.645 30 1 JKEF C=C(C)[C@H]1CC[C@H]([C@@H]2[C@@H](O)C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1 34656341 YCJCYIJUVKYWES-NGWIPGSKSA-N 468.678 6.029 30 1 JKEF COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OC 40395585 ZPEPSYOVJOCFBL-UHFFFAOYSA-N 451.939 5.405 30 1 JKEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OCCc2ccccc2)c1O 40424904 XDLDYYOMZPKYKS-LOSJGSFVSA-N 462.630 7.246 30 1 JKEF COc1cc(C)c2c(c1)C=C[C@@](C)(CC(=O)/C=C(\C)CCC[C@@H](C)[C@@H](O)C(=O)C=C(C)C)O2 40836087 RZQBKMMXGXKNQY-ZESZHEEKSA-N 454.607 5.776 30 1 JKEF CC(C)c1coc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)CCC#N)c2O)C(C)(C)C)c1 40866072 WYWJXUDCXPYMIQ-NRFANRHFSA-N 496.637 5.889 30 1 JKEF CCCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@](=O)(CCCC)OC 43323212 TYKBJGMSDJPIMX-DLLPINGYSA-N 461.668 8.019 30 1 JKEF NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 45384477 UEJPFCHOVUNXKX-MXAYSNPKSA-N 470.236 5.072 30 1 JKEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCCN=[N+]=[N-] 49048273 NPNVYNLGPLMATI-UHFFFAOYSA-N 452.506 5.550 30 1 JKEF CCCCCCC[C@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C3/CC(C)(C)[C@@H]3CC[C@@]2(C)O1 100778856 UZINSQVBXBQDEQ-LGUUXJGLSA-N 462.718 8.127 30 1 JKEF endogenous,in-man C=C1CC[C@@H]2[C@@H]([C@H]3[C@H]1CC[C@@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 100782634 IEWHEHWXBLPFER-WGDSJUNVSA-N 454.607 6.213 30 1 JKEF endogenous,in-man CC(C)N(CCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1)C(C)C 101086690 AKVJZFKVPXNHOT-WOEHHYBBSA-N 476.640 6.160 30 1 JKEF COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCC[C@H](C)C(=O)[C@H](O)C=C(C)C)c1 101514825 HBKSTRSDLUAESY-RHLIXWQRSA-N 456.623 5.806 30 1 JKEF Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)NC(=O)c1ccccc1Cl 103222635 UAMUBXGCQDTGCA-UHFFFAOYSA-N 470.772 6.208 30 1 JKEF Cc1cc(C#N)cc(C)c1Oc1ccc([N+](=O)[O-])c(NC2CCN(Cc3ccccc3)CC2)c1 103230413 XHIFJPOBSZODPO-UHFFFAOYSA-N 456.546 5.952 30 1 JKEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 103904769 ABCXIZRYRMHUTA-WJQTXIRTSA-N 452.894 5.623 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)cc1 238766525 YNOXBPVGMIKVGB-RWEWTDSWSA-N 458.727 9.380 30 1 JKEF COC(=O)c1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c(F)c1Nc1ccccc1 586900719 FDDYMHVYEZNGSD-UHFFFAOYSA-N 451.457 5.892 30 1 JKEF CC(=O)OC1=C2CC[C@H]3[C@@H]4CC[C@@]5(CC(=O)c6cc(C)cc(N)c6O5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 587404598 YGNCUIIORRSLPM-XEMOIHPMSA-N 491.628 5.704 30 1 JKEF CCCCCCCCCCCCC[C@@]1(CCCC(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3 587520823 BKGWSLCKRBDLDY-WJOKGBTCSA-N 484.721 8.314 30 1 JKEF CCC#CCOc1cc(Br)ccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587675623 AMUHRUNWPVJPFK-LRTDBIEQSA-N 481.203 5.767 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)cc2OCCC(F)(F)F)N1 587708590 BPNIUXLZLKUASF-MPBGBICISA-N 471.292 5.589 30 1 JKEF CC[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587714121 UXUGVJHNACRGNV-MGNBDDOMSA-N 484.253 6.814 30 1 JKEF C=C(NNc1ccc(Cl)c(C(=O)O)c1)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905290 OYCBZVCAHWEJDS-UHFFFAOYSA-N 453.325 5.687 30 1 JKEF CN(C)/C=C1\C(=O)C[C@H](c2cccs2)C[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962630404 JUZUACNUSXTANZ-WHHBVBKMSA-N 483.681 5.283 30 1 JKEF Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c(C#N)c1 963002540 BZAFPJRQENLQES-UKILVPOCSA-N 469.928 5.243 30 1 JKEF C[C@]1(c2c(F)ccc(C(F)(F)F)c2F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180638 NPONVRHAZFEFLI-GUYCJALGSA-N 473.747 5.518 30 1 JKEF O=C1C=C[C@@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2c1ccc1c2ccc2ccccc21 963237007 UAZPEUGODWIIRQ-VIZCGCQYSA-N 456.501 5.136 30 1 JKEF C=C(C)[C@H](O)[C@H](O)C[C@H](C)C1=C2C=C[C@H]3[C@](C)(CC[C@H]4C(C)(C)C(=O)CC[C@]43C)[C@@]2(C)CC1=O 2356336754 MPDDCFALNXXKHF-AOHOYEBESA-N 468.678 5.584 30 1 JKEF C=C(CO)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12 2356355299 SWUCFBDPUPIURE-SMHJUKAUSA-N 456.711 6.176 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]5CC[C@@]43C(=O)O)[C@H]12 2356431079 BZRJVKYJXUTWIK-ZWYZOEECSA-N 472.710 6.060 30 1 JKEF CCCCCCCCCCCc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)s1 36349944 QCOFMEXLCQWSMG-UHFFFAOYSA-N 458.716 8.502 30 1 JKEF O/C(=N\c1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1 49070897 IXVJBXQKRKEKDC-UHFFFAOYSA-N 488.507 5.992 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 64512756 TXJTZIIDMZBTEB-KTYMJOEPSA-N 488.709 5.033 30 1 JKEF CCOc1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)cc1OC 64553982 OXSMFMNQGVQLIW-BUVRLJJBSA-N 456.966 7.044 30 1 JKEF COCCOc1cc(F)ccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccoc2)cc1 96176719 HBDNEGHJRZHFFI-DEOSSOPVSA-N 479.504 5.236 30 1 JKEF CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1N1CCOCC1 96176794 JOXHXYSTWNMPPM-VWLOTQADSA-N 488.609 5.377 30 1 JKEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC 101924629 KOUAOLMIHRUYDC-RLFUDAJBSA-N 491.584 5.868 30 1 JKEF CCC(CC)/N=C1/C=C(C2=C/C(=N\C(CC)CC)c3ccccc3C2=O)C(=O)c2ccccc21 147893819 VYVTUQINAVFHJC-GYNJYFOTSA-N 452.598 6.588 30 1 JKEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C\c3ccc(F)c4ccccc34)CC1)CC2 206864846 WEFTWELGBUDFFL-UVTDQMKNSA-N 495.642 6.030 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@]56CC[C@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12 255225052 KYHMRXXFJAZYRF-SZHLLIECSA-N 470.694 6.428 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)[C@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@@H]12 256446516 TWKNDDJHVQUEJF-FPHUOSABSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299854861 AMSYYXJAHVTILQ-MHZLTWQESA-N 455.598 6.443 30 1 JKEF C[C@H](c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130549 VEUMRMKYCBGTSY-SCSAIBSYSA-N 465.707 5.946 30 1 JKEF CC(C)(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1[C@@](O)(c1ccccc1)C(F)(F)F 587625532 DLKBWXGCQBUQPI-IBGZPJMESA-N 483.374 7.301 30 1 JKEF CC[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587714124 UXUGVJHNACRGNV-YPMLDQLKSA-N 484.253 6.814 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2c(-c3ccccc3)n(C)c3ccccc23)N1 587753830 JXLCBLDKSYYPRG-CRYYWNKWSA-N 488.404 6.438 30 1 JKEF Cc1ccc(S(=O)(=O)OC2=CC=CC=C[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587839494 HJFVXYHYWUGDHL-HJPURHCSSA-N 490.394 5.042 30 1 JKEF COc1ccc(/C=C\C(=O)c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cc1 587882582 GWTZDFKHAGBDPV-ZROIWOOFSA-N 478.375 5.609 30 1 JKEF CCCCc1cc(Br)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896470 NHRRJOKNXDHFIB-UHFFFAOYSA-N 459.236 5.870 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(N)c(=Nc3ccc(C(C)(C)C#N)cc3)c2c1 587909414 VUMPRMNHEFJJNC-UHFFFAOYSA-N 466.972 5.845 30 1 JKEF 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CCCN(CCCc1ccc(F)cc1)CCc1ccc(N=[N+]=[N-])c(I)c1 49802874 LNDAWXMZNBATFG-UHFFFAOYSA-N 466.342 6.259 30 1 JKEF C=C(C(C)C)[C@@H](O)C[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 64548476 RXQOOYBFLCBOHH-LXCZGIGWSA-N 472.754 6.357 30 1 JKEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c(C)[nH]c5c(C(F)(F)F)cccc45)[C@H]3C[C@@H]12 82053032 IAUQREXETZWNDZ-ZCXQUWDTSA-N 474.567 5.941 30 1 JKEF COc1cc([C@@H]2/C(=C/c3ccccc3)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC 84616186 UJJOYDMEQPOYLJ-KELOHDTKSA-N 476.525 5.150 30 1 JKEF O=C(C[n+]1cn([C@H](c2ccccc2)c2cc3ccccc3o2)c2ccccc21)c1ccc2ccccc2c1 95588519 ZJCMEMVQDGBOKD-UUWRZZSWSA-N 493.586 7.349 30 1 JKEF CCOc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OCC)c(OC)c2)cc1OC 103189860 PQIKJWDFIRIXSH-JOBJLJCHSA-N 452.547 5.392 30 1 JKEF CCOC(=O)c1c(C#CCO[C@H](c2cccs2)c2cccnc2Cl)sc2c1CCCC2 103260392 QQABJAFZOJNWSD-QFIPXVFZSA-N 472.031 6.071 30 1 JKEF CNC(=O)c1c(N(C)C=O)ncn1C/C=C(\C)CC/C=C(\C)CCC/C(C)=C\C(=O)CC(C)C 140045124 BRGBNADJYSOXIE-FGVXUPOYSA-N 470.658 5.240 30 1 JKEF C[C@H](NC(=O)C#Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccccc1 169342724 DSBXPZFNCQTYJP-INIZCTEOSA-N 485.893 6.232 30 1 JKEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)[C@H]2CC[C@@H](C)C(=O)O2)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21 169621696 INZKQBNBXNYQRQ-KHUXGEJNSA-N 470.650 5.654 30 1 JKEF C/C(=C\C[C@]12O[C@]1(C=O)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 253635294 XDPCLYDRLFCVAZ-AISVBTBHSA-N 480.689 7.548 30 1 JKEF C/C(=C/CC[C@H](C=O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(=O)O 257588813 VYZGQLBKGMFPIP-JXHZVUHPSA-N 470.694 6.723 30 1 JKEF endogenous,in-man O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1nc(C#Cc3ccccc3)ccc12 587585692 GVTQLDXPAQZNDN-FIBWVYCGSA-N 459.501 5.380 30 1 JKEF C=CCN(CC=C)Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587742751 TWHPOCHWNRYEGI-FYSMJZIKSA-N 459.403 5.394 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)c2nc(S)sc2c1 587891567 KFXZLGQNOVUTHD-UHFFFAOYSA-N 475.344 5.621 30 1 JKEF CCCCCCCCOc1cc2nc(Cc3ccccc3-c3ccccc3)[nH]c2cc1Br 587958441 CGCUYUUDYWWSQE-UHFFFAOYSA-N 491.473 8.323 30 1 JKEF N#CCC[C@]1(c2c(F)cc(C(F)(F)F)cc2F)c2ccsc2CCN1Cc1ccco1 962710802 SHQCJNRWHCKVON-OAQYLSRUSA-N 452.448 6.244 30 1 JKEF Cc1ccnc2c1CCN[C@]21c2ccccc2-c2nc(C)c(C#N)c(-c3cccc4ccccc34)c21 963073608 WKKJDXOGFMPLSS-YTTGMZPUSA-N 464.572 6.203 30 1 JKEF C[C@]1(c2ncc(Cl)cc2Br)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963197169 YJHLPROOAVIUGI-JTHBVZDNSA-N 452.783 5.884 30 1 JKEF CCNCc1cc(C)c(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cncc(C#N)c1 1857536083 NJARRAUXTXSWOJ-UHFFFAOYSA-N 477.608 6.505 30 1 JKEF CCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356331619 LTGBMQYUNNUCHA-DNHOIICLSA-N 484.721 7.530 30 1 JKEF C=C(CO)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356411373 NILZYBMKKVCAHD-YFDKKRJXSA-N 472.710 6.062 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC(=O)[C@@]43C)[C@H]12 2356472220 OXZVCLBRMKYHOG-JTCBUHISSA-N 454.695 6.384 30 1 JKEF C#C[C@H](O)C=CCCCCCC=CCCCCC=CCCCCCCCCCC=C[C@@H](O)C#C 2356474206 ILEBLZYXEWLOSI-ACHIHNKUSA-N 466.750 8.221 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@@]4(C)C3=CC[C@@]12C)C(C)C 2356608285 KFTORKYFJLPLES-BRXOOPRPSA-N 468.766 8.762 30 1 JKEF COc1cc2c(c(C)c1-c1ccoc1)C[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C 2356639520 UBKFWEIEGPODNP-FDEKIJJLSA-N 462.586 5.817 30 1 JKEF COc1cc(C=CC(=O)CC(=O)CCCCCCCCCC(C)C)c(CC2=CN[C@H](N)C=C2)cc1O 2356836531 LBTMWJGXPIHVNE-PMERELPUSA-N 496.692 5.980 30 1 JKEF C=CCn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccc(OC)cc1 19855073 ULCQDHXPTVDYOI-UHFFFAOYSA-N 453.567 5.686 30 1 JKEF CCN(C(=O)Cc1ccc(C#N)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 28347207 VCGPLRYYPFNQSB-UHFFFAOYSA-N 465.641 5.636 30 1 JKEF O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)N(CCc1ccccc1)Cc1ccccc1 35272330 ZNTVUPVQWABDIN-LJAQVGFWSA-N 494.591 5.415 30 1 JKEF CCCCCCCCCCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1OC 36241683 XBJHWLTXHYIOHY-UHFFFAOYSA-N 498.616 7.188 30 1 JKEF CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3CC(=O)O)cc1 36310692 SWALSXUCDZPJJX-UHFFFAOYSA-N 495.572 5.354 30 1 JKEF COC(=O)[C@]1(C)CC[C@]2(C)C[C@H](O)[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 38749090 ILMLHSVOUAEQID-GJDUSITCSA-N 480.645 5.757 30 1 JKEF biogenic CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@H]([C@@H](C)c2ccccc2)N1 42919917 IYMZWMQYPGJDGK-MFWNWMSUSA-N 486.810 7.975 30 1 JKEF CCCCCCC/C=C/CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O 49878713 ZIFLRLIRRORGOS-OUNNNALMSA-N 493.729 6.658 30 1 JKEF Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CC(C)(C)N)cnc(N)c34)cc2)c1 63298201 GSXRCPJTNIGKSZ-UHFFFAOYSA-N 455.587 5.587 30 1 JKEF N#Cc1c(Cl)c(Cl)c(Nc2ccc(N3CCCCC3)c3c(=O)[nH]cnc23)c(C#N)c1Cl 96932870 OIYSBURHXNVKSA-UHFFFAOYSA-N 473.751 5.361 30 1 JKEF COC(=O)[C@@]1(C)CC[C@@]2(C)CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 100777676 RMIVRCBSQPCSCQ-JAKWNAARSA-N 484.721 6.501 30 1 JKEF endogenous,in-man CO/N=C(/c1ccc(Br)cc1)c1ccccc1COc1ccc(C(F)(F)F)cn1 103276199 CUADMCSCWAKZDK-OOAXWGSJSA-N 465.269 5.841 30 1 JKEF CCc1nc2c(C)cc(C)nc2n1Cc1cccc(/C(=N\O)c2cccc(CN3CCCC3)c2)c1 144957177 NWWSGGKVRICMKR-BLCKFSMSSA-N 467.617 5.481 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1C[C@@H]3O)[C@H](C)C(=O)O 255214137 GVRZLCAYCZTYBS-CRZBWDKISA-N 472.666 5.159 30 1 JKEF N#Cc1cccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc12 586949762 ZQEZHDSERABCOU-UHFFFAOYSA-N 466.522 5.695 30 1 JKEF CCCCCCCCCCCCc1c(C)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587366582 WJWGQEGCRDWIQA-UHFFFAOYSA-N 457.658 9.428 30 1 JKEF Nc1sc2c(c1C(=O)c1ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc1)CCC2 587899192 WFVWMTCWTUFMPH-UHFFFAOYSA-N 483.420 5.067 30 1 JKEF COC(=O)c1ccnc2[nH]c(C[C@H](C)CC[C@H]3C(C)=CC(=O)[C@@H]4C(C)(C)CCC[C@]34C)nc12 587964523 AYYKUGVLKLNIBL-LZJZHCFOSA-N 451.611 5.681 30 1 JKEF CCCCCCCCOc1cc2nc(/C=C\c3cccc4ccccc34)[nH]c2cc1Br 587967661 IEJFEFFFHNCBJW-NXVVXOECSA-N 477.446 8.388 30 1 JKEF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(CC#N)c1cc2cccnc2s1 963840842 CQSBKBMFHAOOSH-NIYFSFCBSA-N 477.586 5.399 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12 2356390970 HBGPNLPABVUVKZ-YGWZVEDFSA-N 456.711 6.175 30 1 JKEF COC(=O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 2356417250 VZYPWBVGOUSGOD-CWIQPUCYSA-N 458.639 5.044 30 1 JKEF CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(C)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 2356488083 YQOZLXLHUHCYAC-BRINOHAPSA-N 452.635 5.656 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356775223 JJCJUFBGQPOYDU-WFBURWBBSA-N 468.766 8.596 30 1 JKEF C=CCN1C=C2C(=O)[C@@](C)(OC(=O)c3ccc(OC)cc3)C(=O)C(c3ccco3)=C2C=C1CCCC 13687627 CJQUJZDMWLOOOR-GDLZYMKVSA-N 487.552 5.269 30 3 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)NCCC(C)C)C[C@@]2(C(=O)OCC)CCCC=C12 95570477 XWDUTPMVBBIRIW-AMGIVPHBSA-N 462.675 5.365 30 3 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc23)c1 13489570 XFFMOMTYXRNGLF-LJAQVGFWSA-N 455.521 5.685 30 1 JKEF C=CCO[C@@]12Cc3c(n(CC=C)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC=C)[C@@H]2C5 13492432 DYCDSWMCIYIVMM-CBZTZNMZSA-N 480.608 5.218 30 1 JKEF COc1ccc(C#Cc2ccc(SC)cc2)c(C[C@H](C)N(C)CCc2ccc(OC)c(OC)c2)c1 27704549 HNGJUZFTYGXOBW-QFIPXVFZSA-N 489.681 5.940 30 1 JKEF CCC(O)(C#CC[C@H](C)C[C@@H](C)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C)CC 29395628 PRHYDXVITVKLAX-ZYSHYQDOSA-N 458.727 6.424 30 1 JKEF C=CC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccc(C(F)(F)F)cc1 40863893 PNNSMLNTLVCVEG-XAXSJJNISA-N 470.278 6.226 30 1 JKEF COc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)ncn3Cc3cccc(C#N)c3)n2)cc1 40934636 OYVXFDZOSCUERY-UHFFFAOYSA-N 490.542 5.687 30 1 JKEF COCCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cc(C(F)(F)F)cc(Cl)c1F 43074149 NHQZIVPTMOVGEH-KRWDZBQOSA-N 489.893 5.292 30 1 JKEF CCCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCCCN 43307784 AKSLSIIINOSPKU-SXOMAYOGSA-N 494.809 5.811 30 1 JKEF C/C(=C\C=C\C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@](C)(CO)[C@@H](O)CC[C@]21C)c1ccc(C)c(=O)o1 45506734 ZZGSZXWZQYCHPP-YFMITETISA-N 480.645 5.389 30 1 JKEF O=C(/C=C/c1ccc(CN2CCC[C@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)c(F)c1)NO 49068917 WACGNBTYNJLDBB-JLQMKUNGSA-N 469.560 5.872 30 1 JKEF Cc1ccc(-c2ccc(O)cc2)c(C(=C2C=CC(=O)C=C2)c2ccccc2)c1C#Cc1ccc(O)cc1 49070909 HNNJWBQSRKGCFY-UHFFFAOYSA-N 480.563 6.970 30 1 JKEF biogenic CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCCCC)OC(C)=O 85831396 BMVADUHSHHQLCG-XIFFEERXSA-N 494.889 11.881 30 1 JKEF CC(C)COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1 96176800 DGMVQGBAHVWYIX-VWLOTQADSA-N 475.610 6.575 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccc(Cl)cc1)=C1/C(=O)O[C@H](CO)C1=O 101515127 YOAMEUWFKXXKAI-ZCCPQQFYSA-N 492.100 6.652 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 104027839 CKQDRORPIUWCOU-DTBMRADHSA-N 464.356 5.171 30 1 JKEF CCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N(C)CCc2ccccc2)n1 104930312 OHFALKTYYMVKFD-UHFFFAOYSA-N 463.626 6.124 30 1 JKEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)Cn3cnc4c(=S)nc[nH]c43)CC[C@H]12 253907934 UWSZBXUQILDRMN-RXGYFCCFSA-N 464.635 5.206 30 1 JKEF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C/C(=N\N(C)C)[C@]23C)O[C@]12CC[C@@H](C)CO2 299815659 WPCHTIUQWSHWAJ-UTLCACEESA-N 472.714 5.321 30 1 JKEF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(C#N)cc(Br)c2[nH]1)c1cccc(Cl)c1 587072038 SEIKAPWIUURASI-MRXNPFEDSA-N 475.774 5.659 30 1 JKEF Cc1ccc2c3c(c4c(nc13)[C@]1(C)CC[C@@H]3[C@H](CCC5=CC(=O)CC[C@@]53C)[C@H]1C4)-c1ccccc1C2=O 587101539 UXNCALOMDOOODR-FQFQRULVSA-N 487.643 7.300 30 1 JKEF O=C(O)c1ccc(F)c(-c2ccc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)c(F)c2)c1 587138155 AZOGNTDBXCUAHF-UHFFFAOYSA-N 469.316 5.922 30 1 JKEF Cc1cc(C#Cc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)ccc1[N+](=O)[O-] 587262777 XSMFSYQESWPGBY-UHFFFAOYSA-N 462.303 5.521 30 1 JKEF C[C@@]1(c2ccc(C#N)cc2OCCC(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334130 XLXILCJTLWFWNF-NOZRDPDXSA-N 485.433 6.008 30 1 JKEF C#CCNC(=O)c1ccccc1[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341365 XBBAFTWFGSWCMM-QCENPCRXSA-N 491.518 5.197 30 1 JKEF CCCCCCCCCCCC[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354635 OHVJOWNHJYQNDQ-OIUQCLNLSA-N 466.637 8.350 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(CC#N)s2)(c2ccccc2F)N1 587725595 FETYIEWJQIIPNE-MCMMXHMISA-N 459.359 5.681 30 1 JKEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 587938613 ZLGAMTXVGUESDW-UHFFFAOYSA-N 469.537 5.927 30 1 JKEF Cc1ccc(C)c(N=C[C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c1 963164798 ACXFLFQYYAKRBX-OFVILXPXSA-N 486.921 6.221 30 1 JKEF CCNCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3cc(Cl)cc(Cl)c3n12 1772614233 MJJGTTBJKLVONU-UHFFFAOYSA-N 492.332 6.373 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 1772657493 YJSHYIADNNUOEK-RVNBITLMSA-N 472.537 5.893 30 1 JKEF C(=N/N=c1c2c([nH]c3ccccc13)CCCC2)\c1ccc(OCc2cn(-c3ccccc3)nn2)cc1 1857546053 UWFZXJWPNDCUOE-UXHLAJHPSA-N 474.568 5.141 30 1 JKEF CCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 1857574556 KJFYKBCYSRGUJE-LQDNNDEMSA-N 452.392 5.356 30 1 JKEF CCN(CC)C(=O)C1=CC[C@](C)(CCC=C(C)C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC1=O 1857743794 ITBXFWJCSBVSMF-QUFBTCJSSA-N 485.665 5.248 30 1 JKEF O=C(NCc1ccccc1)c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 1857767886 WKXXAABYGNXMBR-OBGWFSINSA-N 471.512 5.288 30 1 JKEF Clc1ccc(-c2nnc(COc3ccc(/C=N/Nc4nc5ccccc5s4)cc3)o2)c(Cl)c1 1911584592 HNEYQPDKERVKNO-RPPGKUMJSA-N 496.379 6.678 30 1 JKEF COc1ccc(-c2csc(N/N=C3/CCCC[C@@H]3[C@H](O)c3cccc([N+](=O)[O-])c3)n2)cc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c1ccc(O)cc1 2356485696 PLOMSTXCVWLLEQ-RNYTVLMMSA-N 452.635 6.445 30 1 JKEF CC(=CCC[C@H](C=O)[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O 2356515964 HDGYQZRDAQGSHW-WTHOSRONSA-N 484.677 5.902 30 1 JKEF CCOC(C)(C)[C@H](O)CCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O 2356548805 GAZOSBIQAHBRHQ-RUZDIDTESA-N 454.563 5.145 30 1 JKEF CC(=O)O[C@@H](C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1OC1(C)C 2356661557 GQKGDFOPNMTQJF-GIURJHRTSA-N 456.667 6.270 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)C[C@H](C)[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(C(=O)O)[C@@H](O)CC[C@@]34C)[C@H]12 2356681221 LZRAEABBGSAANR-HOEPNBOVSA-N 486.693 6.010 30 1 JKEF CCCC[C@@H]1CCC[C@@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@H]2C1 2356684172 MBZAICUWMVFMEG-LBOFBORVSA-N 486.652 6.623 30 1 JKEF CC(C)=CC[C@H](O)C(C)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)CO 2356723560 MXUIOSVDOIQSRC-SNXZZYNXSA-N 470.694 5.688 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)C[C@H](CCO)[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356865983 WDMMLSXPBZJYJM-CAJDDKSNSA-N 451.695 5.986 30 1 JKEF CC1=C2C(=NC3=C(C(=O)c4ccccc43)[C@H]2c2ccc(Br)cc2)N(c2ccccn2)N1 104006280 DGAHBZIUNIVFNJ-NRFANRHFSA-N 469.342 5.246 30 3 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)nc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1 13489616 PRTIQKLSEBTSEX-VWLOTQADSA-N 489.457 5.430 30 1 JKEF N#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1 14955841 GGWAFGGYEHLURM-UHFFFAOYSA-N 463.544 6.498 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2c(Cl)cccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O 27096701 FIMZRFMXNHVXBC-NHNRPBERSA-N 492.834 5.670 30 1 JKEF C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=S)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C 28760446 ZRSCTRATMGUJCI-VHSZZVNMSA-N 465.707 5.383 30 1 JKEF CC/C(=N\OCc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)C(F)(F)F 28977173 ISTCMVJNQPXMII-CVKSISIWSA-N 488.837 5.951 30 1 JKEF CCCCCCCCS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccccc1 42784682 RSSITVZZSPQPRF-DEOSSOPVSA-N 466.720 7.339 30 1 JKEF CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 43307670 UEPSDGFWYKNVLQ-UHFFFAOYSA-N 485.568 6.578 30 1 JKEF C=C(C)C[C@]1(c2ccccc2)CCN(C(C)(C)C#Cc2ccc3c(ccc(=O)n3C)c2)C(=O)O1 68249568 CDCBSFVLVTUBBD-LJAQVGFWSA-N 454.570 5.373 30 1 JKEF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3ccc(C#N)cc3)n2)C1 82158951 CVFMSTVZYYKOEC-QZTJIDSGSA-N 493.533 5.446 30 1 JKEF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc(C#N)cc2)C1 82217257 UAOOSTMFTVLGNQ-KDURUIRLSA-N 474.008 5.441 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(C(F)(F)F)cc1 82230965 BTNVXXNRNBOOOT-HKAUBZDHSA-N 465.468 5.110 30 1 JKEF CCCCCCCC1=C(O)C(=O)c2c(oc3cc(OC)c(O)c(CCCCCCC)c23)C1=O 85965395 OVUJKWXRVJXYRU-UHFFFAOYSA-N 456.579 7.212 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O 100971801 VYRZDDNKTYFFHS-ZCYQVOJMSA-N 470.691 6.483 30 1 JKEF CC1=CSC2=NC(/C=C/c3ccc(F)cc3)=C(C(=O)/C=C/c3ccc(F)cc3)[C@@H](c3ccccc3)N12 102988546 AOXSTOFRIDOKNZ-LWVXFGAMSA-N 496.582 7.536 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)o1 103543043 PXVPWOOFEROUTC-OHNLTWMJSA-N 455.938 5.633 30 1 JKEF C/C(=C\C[C@@]12O[C@]1(C=O)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 169312306 XDPCLYDRLFCVAZ-DBHPHSBKSA-N 480.689 7.548 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC 169622689 FVYJAIJIAUBPDV-GMTSZFNJSA-N 478.934 13.077 30 1 JKEF N#Cc1ccccc1SC1=C(O)C[C@H](c2c(Br)cccc2Br)CC1=O 299829220 QXOFBBNQMCDOLF-LBPRGKRZSA-N 479.193 6.092 30 1 JKEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(I)cc2[nH]1 587090054 IXEBLTDTBODDNF-UHFFFAOYSA-N 462.053 5.092 30 1 JKEF CCCCCCCCCCc1c(-c2ccccc2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099153 BTVMPCPIYJYAMH-UHFFFAOYSA-N 461.649 9.105 30 1 JKEF O=c1c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12 587171593 PNYKZSDEZYHAJJ-UHFFFAOYSA-N 473.323 6.196 30 1 JKEF C[C@]1(c2ccc(C#N)cc2OCCC(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334126 XLXILCJTLWFWNF-ILBGXUMGSA-N 485.433 6.008 30 1 JKEF CCCCCCCCCCCCC[C@H]1C(=O)C(OC)=CC(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587404813 ZRJAXCRVDUYGNY-ZTOMLWHTSA-N 483.649 6.281 30 1 JKEF N#Cc1cc([C@@]2(c3ccccc3O)CC(=O)c3ccc4c(c3O2)CCCC4)cn(C2CCCCC2)c1=O 587518384 HCPPUHMFEXHIMK-WJOKGBTCSA-N 494.591 5.719 30 1 JKEF CCCCCCCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587521757 GBEBROFJQUVMJN-UMSFTDKQSA-N 488.756 9.907 30 1 JKEF C=CCN(CC=C)Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587574996 ZRZUPKAQMDNYNF-LEAFIULHSA-N 457.526 5.278 30 1 JKEF O=C(c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C(F)F 587626079 QKPXLGSYNORPEH-UHFFFAOYSA-N 476.150 7.627 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(F)(F)F)cc2)(C(F)(F)F)N1 587709675 AJKFBEGXODFLCC-JDNHERCYSA-N 456.199 5.947 30 1 JKEF CC(C)(C)OC(=O)N1CCCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587885275 ZYHQLAUAOKNYSL-UHFFFAOYSA-N 473.400 5.392 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(-c2ccc(F)cc2)n[nH]c1-c1ccc(F)cc1 587895077 BTDOVMCEKHKADF-UHFFFAOYSA-N 496.344 6.039 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2cc(OC)c(OC)cc2[nH]1 587959151 JWQFPYLPHOJDMJ-VAWYXSNFSA-N 470.742 9.330 30 1 JKEF Cc1ccc(O)c(C(=O)C[C@@]2(c3ccccc3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963202072 HMYHHVGMAKHQOS-BHDXBOSCSA-N 472.588 6.340 30 1 JKEF C/C(=N\N=c1/sc(C)c(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccccn1 1772640511 FYSLOKXRDMZIQF-FIKIEOPKSA-N 463.404 5.997 30 1 JKEF CCCCCCCCCCN(CCCCCCCCCC)c1cc(C)nc(NCCN(C)C)n1 1772646221 SCGFFWNUDOHWNV-UHFFFAOYSA-N 475.810 7.846 30 1 JKEF O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCCC[C@H](F)CF)cc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c3c([nH]c4cc(O)ccc34)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C 6040346 DGQWMSVZRIPJMR-HVYZTVOGSA-N 466.629 5.695 30 1 JKEF C/C(CCC(=O)O)=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 13557740 UUODXXOKNMRECJ-AWUWXFTQSA-N 460.574 6.693 30 1 JKEF Cc1cc(OC/C=C\[C@@H](C#Cc2ccccc2)c2cnc3ccccc3c2)ccc1OCC(=O)O 28823292 HPUWYJPKESVYFE-XOOBZCTMSA-N 463.533 5.777 30 1 JKEF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 34481731 FMHWMOZSBSUIPO-KTSBXWNTSA-N 469.710 7.559 30 1 JKEF C#C[C@H](O)/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCC[C@@H](O)C#CC#CCO 39183801 LNKXNLNNKBMGQR-HWZRUNPFSA-N 492.744 6.478 30 1 JKEF C=C[C@@]1(C)Cc2c(OC(=O)c3ccccc3)ccc(OC(=O)c3ccccc3)c2C[C@H]1C(=C)C 43060691 OSQJOIHYNLYGDZ-QCDSWUKFSA-N 452.550 6.608 30 1 JKEF biogenic CCCCCCCCCCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21 49775051 FKWZDKIRRVEHMG-UHFFFAOYSA-N 493.732 9.519 30 1 JKEF COc1cccc(/C=C/C(=O)[C@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56C[C@@H](O)CC[C@]6(C)[C@H]4CC[C@]23C)c1 73295553 AVNCQFCGLPBAQJ-KUNLQIMZSA-N 450.619 5.429 30 1 JKEF CC(=O)O[C@H]1C[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H](C)[C@@H]1C 95910175 XSSVKVSVVMQKAI-NKIPGHADSA-N 496.732 6.954 30 1 JKEF biogenic,in-vitro C[C@@]1(OC[C@H]2CO2)c2ccccc2-c2c1c(C(F)(F)F)nc1ccc(Br)cc21 96907761 YDFIAVZWOHFZRY-MPBGBICISA-N 450.254 5.675 30 1 JKEF CCCCCCCc1ccc(CN(C(=O)c2cccc(OC)c2)c2ccc(O)c(C(=O)O)c2)cc1 103300711 KMPPEYRCQGRKNP-UHFFFAOYSA-N 475.585 6.459 30 1 JKEF CCCCCCCCCCCCCCOC(=O)[C@@H](C)CCCCCCCCCCCCCC 169622283 BLJKQQHRWXVVJB-PMERELPUSA-N 466.835 10.958 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2cnc3ccccc3c2[nH]1 586978994 NJTPGJLQAKRPAQ-UHFFFAOYSA-N 476.765 6.640 30 1 JKEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587087866 XJUKAEWHIBLQDI-UHFFFAOYSA-N 462.240 5.257 30 1 JKEF CCCCCCCCOc1cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2cc1Br 587090121 LWKLZBBRYSIHSN-MRXNPFEDSA-N 459.709 6.988 30 1 JKEF COc1cc2[nH]c(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2cc1F 587110745 JKFJPMLBQYOCEO-UHFFFAOYSA-N 485.359 5.625 30 1 JKEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@@H]4[C@@H]3CC[C@]21C)CC7 587212510 ASKCNVLLHYAINC-BSNXDMECSA-N 451.610 6.061 30 1 JKEF N#CC[C@@]1(c2cc3cc(Br)ccc3o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324252 PXKSFABNDNTWEW-NOZRDPDXSA-N 492.300 6.208 30 1 JKEF CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587388811 GXTDJYXRPCTXHF-SQHAQQRYSA-N 456.627 5.440 30 1 JKEF CCCCCCCCCCCC[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604514 URIJNPAAZYPAOG-GNPWNAQMSA-N 450.619 7.814 30 1 JKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(C)C)c(Br)c1O 587877041 SOGAXGKCVVBDQK-UHFFFAOYSA-N 469.206 5.604 30 1 JKEF O=C(O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ncccc4F)C3=O)o2)c1 653918561 XTKWJAXSTKPPRY-KMQPVVIOSA-N 485.496 5.988 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@@]1(CCc2ccccc2)c2ccsc2CCN1Cc1cccn1C 962377462 WRWZZQJOAXJFHM-MFMCTBQISA-N 465.666 6.589 30 1 JKEF C#CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)C[C@@]12c1ccsc1CCN2Cc1ccco1 962705272 LAPWKSKZIRZCSD-BDLFVCEQSA-N 489.681 6.488 30 1 JKEF COC(=O)c1cc2nc(Cl)c([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cc2n1C 963197199 RYWRMXRBELCQKT-DQEYMECFSA-N 470.960 5.226 30 1 JKEF C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(C[C@H]3C)C[C@]2(CC1)N[C@@H](C)Cc1c(OC)ccc(OC)c12 963610387 OYYJWCDJQBIYTP-YYIMFFIFSA-N 489.700 5.760 30 1 JKEF CCN(CC)c1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2Sc1ccc(SC)cc1 1772618680 SGOXZLUDBWBVSP-JOCHJYFZSA-N 463.632 5.673 30 1 JKEF N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccc(Cl)cc2)on1 1772648507 AFBVEEXDEIFPKO-JVWAILMASA-N 453.207 5.842 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](C(=O)OC)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12 2356390202 UADAWBNGHAMTSW-IJTIYLPASA-N 468.766 8.453 30 1 JKEF C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C 2356393085 YZTOBUVFVBPIMG-KUSGDZHISA-N 482.793 8.986 30 1 JKEF CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CC[C@H](Cc2cc[nH]c2)C1 2356395694 TZAASWXSRQSYKE-UIGAIOKKSA-N 493.729 5.992 30 1 JKEF C#C[C@@H](O)C=CCCCCCCCCCC=CCCCCC=CCCCCCC=C[C@@H](O)C#C 2356474209 ILEBLZYXEWLOSI-ZWXJPIIXSA-N 466.750 8.221 30 1 JKEF CC1(C)O[C@@]23CC[C@H]1[C@@H](N)[C@@H]2C#C[C@H]1C=C[C@@H](c2ccc(O)cc21)[C@H]1C[C@H]3CC2(CCCC2)C1 2356533560 JXRIWFMNDROKCA-PVOGNXQRSA-N 457.658 6.024 30 1 JKEF C=CC(=C)CC[C@H]1[C@@]2(C)CCC[C@](C)(COC(=O)C=Cc3ccc(O)cc3)[C@H]2C[C@@H](O)[C@@]1(C)O 2356584602 KSSMCBMLOPQHOP-UJKQFYEKSA-N 468.634 5.416 30 1 JKEF CC1=C2C[C@]3(C)C(=C[C@]2([C@]24OC(=O)C(C)=C2C[C@]2(C)[C@H](C)CCC[C@]25O[C@H]45)OC1=O)CCC[C@@H]3C 2356679322 PJRADUSKEHIPDZ-YXZNLXQTSA-N 478.629 5.735 30 1 JKEF CC1=C(O)C(=O)C[C@@H]2[C@@H]3CC[C@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]12C=O 2356738159 AKFATGQUBGJUCG-NMKDBZNVSA-N 470.650 6.116 30 1 JKEF CCCCC[C@@H](C)CCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1 2356779215 OJPKQLQEEGLAGA-RNWIMVQKSA-N 488.668 8.098 30 1 JKEF O=C(O)c1ccc(/C=N/O[C@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)cc1 13557749 HSQXTOAWTDCEHP-PLFABGOGSA-N 494.591 7.184 30 1 JKEF N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)cc1 28363569 BHCNBOYQRZMOET-UHFFFAOYSA-N 454.533 6.212 30 1 JKEF C=CCN1C[C@H](C)N([C@H](c2ccc(C(=S)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C 28760445 ZRSCTRATMGUJCI-UMTXDNHDSA-N 465.707 5.383 30 1 JKEF COc1cc(/C=N\OC[C@H]2C[C@@H]2[C@H]2C[C@]2(C)CC[C@H](O)c2cccs2)cc(OC)c1OC 29556766 ZUICCJDZYYJEBE-CLRKHCMPSA-N 459.608 5.301 30 1 JKEF N#CCCCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1 34806584 RLLXQYWMCLJLCT-UHFFFAOYSA-N 468.504 5.484 30 1 JKEF CS/C(C)=N/OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1Cl)c1ccc(F)cc1 35324833 MQWFPLYQEMUJDY-FSJBWODESA-N 484.962 5.164 30 1 JKEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(Cc4ccccc4)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188888 HMRDIUPRZAHDHF-RXMNIGLBSA-N 462.678 5.682 30 1 JKEF CCCCC[C@@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C(O)O1 38156470 MUQHQEASZCQEGG-GDLZYMKVSA-N 497.701 7.341 30 1 JKEF C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 40763336 YHUCDLCUYSQXGS-MPRXFSSYSA-N 496.776 7.878 30 1 JKEF CCCCCCCCCCCCCC(=O)NCCOC(=O)COc1ccc(Cl)cc1Cl 43587541 VSGUKAPXGWPFBC-UHFFFAOYSA-N 474.469 6.733 30 1 JKEF CC[C@](C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12 45355043 NXSVFYXTERCFTG-MHZLTWQESA-N 455.514 5.310 30 1 JKEF C=C(CC[C@@H](C(=O)OC)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(C)C 71318030 UVGQXZPLFJQAHS-RGTZCCPHSA-N 482.749 8.086 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCCCC1)[C@@H]2c1ccc(O)cc1 82231053 YESMBCOOIIVVEP-UMSMBZLMSA-N 467.562 5.112 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@H]3[C@]4(C)CC[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]4(C)CC[C@]34C[C@]4(CCC(=O)O)[C@H]12 95587384 ZDQKEBHQSZETLM-VVYDSIJPSA-N 482.661 6.123 30 1 JKEF O=C1C(O)=C([C@@H](Sc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 95598130 FKTDDJNHXCYHTK-QHCPKHFHSA-N 451.887 5.973 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1 101934420 NWYIKVSYUAKAOU-RTTNOOPASA-N 481.976 6.209 30 1 JKEF CCCC/C(=N\CCc1c(C)[nH]c2ccc(OC)cc12)C1=C(O)C[C@H](c2ccccc2)CC1=O 101951026 FNNYQQINKDKQBU-GTLBZQCRSA-N 458.602 6.617 30 1 JKEF CCCCCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N2C[C@@H](C)C[C@H](C)C2)n1 104928721 QPAPWYOPTQZPPP-GOTSBHOMSA-N 483.701 7.098 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC 238734528 TWFMQZXDUHCZFN-HYJSDXFLSA-N 488.753 7.089 30 1 JKEF C/C(=C\[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@@]21C)[C@H](C)C(C)C 257486315 MRERMGPPCLQIPD-SWHMUYTFSA-N 458.683 5.210 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)CCC(=O)O 257496868 NTFLZJIEKFOVHF-HJLMOJNVSA-N 470.694 7.494 30 1 JKEF endogenous,in-man COc1ccc(Nc2nc(SCc3nc4ccccc4[nH]3)nc(-c3ccccc3)c2C#N)cc1 299827543 KXELLISEDRAEGC-UHFFFAOYSA-N 464.554 5.936 30 1 JKEF COc1cc(OC)c2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc2c1 586975598 GJNPADIRZKHWPM-UHFFFAOYSA-N 485.769 6.109 30 1 JKEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](Cc4c(C)nc5ccc(O)c6c5c4-c4ccccc4C6=O)[C@@H]3C[C@H]12 586990617 GUWIGRRFNMCEJL-QQZLOJEDSA-N 451.522 5.147 30 1 JKEF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1c(F)c(F)c(C(F)(F)F)c(F)c1F 587655457 HTPKXHNZQRFTOG-UHFFFAOYSA-N 474.282 5.906 30 1 JKEF CCC#CCOc1cc(Br)ccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587675888 BEAQUMGXYUQVRD-YEJXKQKISA-N 481.203 5.767 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1 587883396 JNXUTRODZSBTIZ-UHFFFAOYSA-N 496.781 6.074 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)OCC(F)(F)F)c(Cl)c1 587892291 FQIHVBZXZNPHNT-UHFFFAOYSA-N 493.696 5.468 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C2/SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)cc1 587921045 PZQQIJHKYSXSCZ-HNLWVNFGSA-N 486.014 5.059 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(S(N)(=O)=O)cc2[nH]1 587958249 DANSJRSTVVFPTN-KTKRTIGZSA-N 489.770 7.961 30 1 JKEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587965483 UJYAVCIOQHLVGO-LSIJGYGBSA-N 472.651 5.746 30 1 JKEF COc1ccc([C@]2(CCCCC#N)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962958158 OXBXSMKRSWSEPQ-VWLOTQADSA-N 458.524 5.693 30 1 JKEF Cc1cc(C)cc([C@@]2(c3cccc(CN4CCC4)c3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1 963192166 ITZWVYHSBDVUOA-GPOMZPHUSA-N 497.686 6.924 30 1 JKEF Cc1cc(Cl)ccc1Oc1cccc([C@]2(CC#N)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963510394 QILOBSFIIIXTHC-LVXARBLLSA-N 462.933 5.211 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1CNC(C)(C)C 1772580983 ZHZGNGJJVGACLT-XMMPIXPASA-N 496.533 5.695 30 1 JKEF 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2356641490 RNPGISVNPFTDEQ-OFHBMZDKSA-N 488.709 5.038 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)C(C)(C)C 2356647495 PFEGLNNVRQJFMO-DBHVGRLPSA-N 482.749 7.473 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 2356649055 XSOLHWFIHOJDTB-SYZOIHNNSA-N 484.809 9.232 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(F)ccc1F 1065057 APONSXLGKUVIBF-QUJHSJSKSA-N 457.904 6.383 30 1 JKEF C=CC[C@H]1c2ccc(F)cc2CC[C@H]1NCC1CCC(CNS(=O)(=O)c2ccccc2)CC1 3982789 ZIYDLWAHMHYRTG-POJDZPRESA-N 470.654 5.175 30 1 JKEF O/N=C1C(=C/c2ccc(Br)cc2)/CCC[C@H]/1[C@@H](NO)c1ccc(Br)cc1 5722225 PKRYAXQEHSGSEJ-VTNYHISTSA-N 480.200 5.945 30 1 JKEF Cc1c(SC2=C(O)O[C@@](CCc3ccccc3)(c3ccccc3)CC2=O)sc2ccccc12 26166885 FQOXMRRQBBZVMU-MUUNZHRXSA-N 472.631 7.547 30 1 JKEF CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCN=[N+]=[N-])C/C(=C/CCCC(=O)O)C[C@H]12 27442383 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CCC[C@H](CO)CC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)CC1=O 85631605 CLJUMXRUCAVRED-KJOQGJGQSA-N 476.613 5.206 30 1 JKEF biogenic,in-vitro CCCN(Cc1cnccc1-c1ccccc1F)[C@H](C#N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 96285083 CFFCQINDFYKHJG-HSZRJFAPSA-N 495.442 7.402 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C2(COC2)[C@H]1O 96911087 LCHVWSUKWYYMBB-WGBVKHACSA-N 458.683 5.331 30 1 JKEF COc1ccccc1[C@@H]1CC([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)=NN1C(C)=O 96932651 AHNOMWSXDSWVBT-SCAXRIMRSA-N 486.656 6.269 30 1 JKEF CCCCCCOC[C@]12C[C@@]34[C@@H](CC[C@]3(C)C4(Cl)Cl)[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169345854 IOLMUMVDSOPFIW-URVDTTISSA-N 497.503 6.436 30 1 JKEF COc1ccc([C@@H]2[C@@H]3CCC[C@H](C3=NOCc3ccccc3)[C@@H](c3ccc(OC)cc3)N2C)cc1 195386529 CDDLDCBIWHFTJE-XQQPTAJKSA-N 470.613 6.421 30 1 JKEF C/C(=C\CC[C@](C)(O)[C@@H]1CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C)CC[C@@H]1OC1(C)C 238744861 LOSIFDMBAMXYSA-RPPYXEQPSA-N 460.743 7.051 30 1 JKEF CCCCCCCCCCCCCCC[C@H](O)CC(=O)OCCCc1ccc(O)c(O)c1 238762805 XROUQNQSHSRNHN-DEOSSOPVSA-N 450.660 6.806 30 1 JKEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C 255260030 PVFYPUURNFDINN-SBTQWOMESA-N 458.727 6.277 30 1 JKEF CC(C)OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1 473121845 HMDBGQHVYZGXMR-CQSZACIVSA-N 499.843 7.149 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc2c1 586976375 OUSKTXNNGIZKIA-UHFFFAOYSA-N 485.172 6.617 30 1 JKEF C#CCNC(=O)c1ccccc1[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341361 XBBAFTWFGSWCMM-IZEXYCQBSA-N 491.518 5.197 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822435 KJBFORJDLRSUPT-VBANMALSSA-N 480.550 8.819 30 1 JKEF CN(CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)OC(C)(C)C 587884159 GVARWFBUCQFZDA-UHFFFAOYSA-N 475.416 5.113 30 1 JKEF CC1=C(CC(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(NCCc3cc(C)c(F)cc32)c2ccccc2C1=O 962148225 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CC[C@@]12C=C(CO/C(=N/c3cccc(F)c3)SC)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 1911582574 INJGVYQYSAACJC-IXUGJBATSA-N 475.633 6.792 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@](C)(O)CCC=C(C)C)CC[C@@]32C)[C@]1(C)CCC(=O)OC 2356438079 RFAOSYMVZBUVLO-GHVKTPPWSA-N 472.754 7.878 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)CO 2356453110 OKILVWSNJYSCMZ-FOYXJMAWSA-N 454.739 7.596 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H](C(=C)C)[C@](C)(CCC(=O)O)[C@@H]3CC[C@@]12C 2356541913 ZMCRUDHUTIZNBA-CNRYFZOFSA-N 456.711 7.566 30 1 JKEF CC1(C)C=CC2=C(O1)c1ccccc1C(=O)C2=C1C(=O)c2ccccc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c5cccs5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356698784 NTOCRBMSRJCASZ-GOSCKZQVSA-N 498.689 5.020 30 1 JKEF COc1ccc(-c2c(C#Cc3ccsc3)c3cc(-c4ccc(OC)c(F)c4)ccc3n2C)cc1 36388945 LDTDLCIWORBVGH-UHFFFAOYSA-N 467.565 7.130 30 3 JKEF COCCN[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 3951745 SCTMGBDXYTYTJH-KAJMWERUSA-N 493.463 6.492 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 9033904 XNZIMRUZBOZIBC-FIXQUKCFSA-N 470.738 7.178 30 1 JKEF C=C(C)[C@H](C)c1c(O)cc(O)c2cc(-c3c(CC=C(C)C)c(O)cc4c3CCC(C)(C)O4)oc12 13373276 YWNCWWDNQQMURU-KRWDZBQOSA-N 462.586 7.509 30 1 JKEF biogenic CC1(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@@]3(C)CC[C@@]21C 13783439 MPDGHEJMBKOTSU-LJMNTVFASA-N 470.694 6.413 30 1 JKEF O=C(N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1 26386883 BMSIWTRAIMEWTQ-SXOMAYOGSA-N 469.606 5.407 30 1 JKEF CCCCCCCCCCCCOc1c(OC)cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12 36241673 YSMZPOWWNVGFCR-UHFFFAOYSA-N 498.616 7.188 30 1 JKEF CCOC(=O)C1=C(c2ccc(F)cc2)NC(C)=C(C(=O)SCCc2ccccc2)[C@@H]1CC 40914345 XZAMMWVDLLBNNG-NRFANRHFSA-N 453.579 5.506 30 1 JKEF CCCCCCCCCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc(O)cc1 43706375 CLNWNLAQIZVCHW-LMSSTIIKSA-N 474.730 6.488 30 1 JKEF CC(C)c1nc2c(c(Cc3ccc(C(C)(C)C#N)cn3)n1)CCN(c1ncccc1C(F)(F)F)CC2 64572974 AJBQPYPRBMROHZ-UHFFFAOYSA-N 494.565 5.406 30 1 JKEF CCCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1 72104640 CBMHQOCLWJOCKX-UHFFFAOYSA-N 465.831 8.507 30 1 JKEF Cc1ccc(-c2c(OS(=O)(=O)c3ccc(C)cc3)c3cc(C#N)ccn3c2-c2ccc(C)cc2)cc1 73195897 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471.682 6.015 30 1 JKEF CCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCC(=O)O 64654197 GPWRVGNUNVNJFJ-UHFFFAOYSA-N 462.803 10.627 30 1 JKEF C=CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2ccc(C)cc2n(CC=C)c1=O 84712867 FFZUIIOFZMPGSS-LJAQVGFWSA-N 479.624 6.298 30 1 JKEF C#Cc1cccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)nc3cc(OC)c(OC)cc23)c1 95564289 UESUTKPLJQKPRL-UHFFFAOYSA-N 488.547 6.908 30 1 JKEF C#CCN(C)[C@H](C)Cc1ccc(OCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1 95590434 AJYBZZYANZLDFM-XMMPIXPASA-N 469.673 6.271 30 1 JKEF CCCCCCCCCCCNc1nc(Oc2ccc(OC)cc2)nc(N2C[C@@H](C)C[C@@H](C)C2)n1 104928716 QPAPWYOPTQZPPP-ZRZAMGCNSA-N 483.701 7.098 30 1 JKEF COc1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl 115234873 HPRXZHYBOUKHJS-KRWDZBQOSA-N 453.695 5.312 30 1 JKEF C[C@]1(C(=O)N(CCCC#N)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12 149197201 NHSOPVNCGWWJRH-AREMUKBSSA-N 480.033 5.421 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@@H](O)c1cc(-c2ccccc2)nc2ccccc12 169331676 GDUKUISSHHLLBD-WJOKGBTCSA-N 460.706 8.178 30 1 JKEF C=C(C)[C@@H]1CC[C@@](C)([C@@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@](C)(CCC(=O)OC)[C@H](C(=C)C)CC[C@]23C)O1 238746976 ZQESDNVEWUQVSD-AIIBLSOBSA-N 470.738 7.895 30 1 JKEF CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C=C(C#Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C 253634118 OUQHNPFUSCQION-PKTCKBSJSA-N 455.686 7.068 30 1 JKEF CCOC(=O)Cc1csc(N/N=C2\C[C@H](c3ccc(C)cc3)N[C@H](c3ccc(C)cc3)[C@H]2C)n1 253677894 NANRMOWBBQSVHP-GTSIPHCRSA-N 476.646 5.745 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O 255194947 AMKFHAPJYULLGW-IEJYJYIQSA-N 470.782 8.350 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255269907 TWKNDDJHVQUEJF-NULABCIGSA-N 458.727 5.968 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@H](C(=O)O)[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255276774 WLCHQSHZHFLMJH-DIXZWATQSA-N 486.693 6.010 30 1 JKEF CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1cc(C#N)nc2ccc(OC)cc12 299858395 RFBHOAIOQDBIPO-HRMXRHLASA-N 455.558 5.134 30 1 JKEF Cc1ccc(S(=O)(=O)CC(=O)Cc2ccccc2C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 299862873 KFGRVECCWKYRQW-UKTHLTGXSA-N 487.404 5.783 30 1 JKEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)cc(Br)c2[nH]1 587087179 MTAFIHIONVYDEE-UHFFFAOYSA-N 475.517 5.061 30 1 JKEF COC(=O)c1cc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c(F)c1Nc1ccccc1 587092311 CNHTTZKKANTQHH-UHFFFAOYSA-N 497.370 6.937 30 1 JKEF C[C@]1(c2ccc(C(F)(F)F)cc2C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330334 NUYKXYSTFQXXFH-RBBKRZOGSA-N 484.367 6.843 30 1 JKEF CCCCCCCCCCCCCCCc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587364888 FQJMVAYHSUXABG-UHFFFAOYSA-N 485.712 10.290 30 1 JKEF CCCCCCCCCCC[C@H]1C(=O)C(OC)=CC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587526099 RMWWKMOGZQFAJM-NGQVCNFZSA-N 480.645 6.489 30 1 JKEF CCCCCCCCCCC[C@]1(CC(=O)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591178 GDRBBNLRVVZLQU-LEAFIULHSA-N 468.590 6.577 30 1 JKEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 587881383 WPMHNUFRNTVRBG-UHFFFAOYSA-N 452.337 5.095 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c3ccccc3c3ccccc3c2c1 587884690 QGXBHSMFWVCLJP-UHFFFAOYSA-N 468.383 7.163 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C3=CCN(C(=O)OC(C)(C)C)CC3)c2c1 587907247 HJRNMKXMZYCVMU-UHFFFAOYSA-N 462.977 6.254 30 1 JKEF CC(C)(C1=CC(=O)c2ccccc2C1=O)[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962954700 JNVMZBWAUSPXLB-DEOSSOPVSA-N 469.503 5.430 30 1 JKEF Fc1ccc2[nH]cc([C@@]3(CC(F)(F)F)NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2c1 962956584 LFJSSUHTFRATPZ-JOCHJYFZSA-N 486.431 6.173 30 1 JKEF Cc1cc([C@@]2(c3cccc(Br)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)ccn1 963186117 GREFFVWRQHCVFJ-VMPREFPWSA-N 494.436 6.567 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12C[C@@H](c1ccccc1O)Oc1ccccc12 963194539 NNNWTOKZRJYPFA-JMJMSVOMSA-N 458.561 6.283 30 1 JKEF C=C(C)[C@H](O)Cc1c(O)c(C/C=C(\C)CCC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O 1857755348 SQNDEVMAMLNSGV-CQTHNFAISA-N 464.558 5.778 30 1 JKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1CC3)C(C)C 2356593405 JJLVOTNDHUXPOI-BYLMEVOMSA-N 486.737 6.761 30 1 JKEF C#C[C@H](O)C=CCCCCCCCCCCC=CCCCCCCCCC[C@@H](O)C#CC#CCO 2356621616 JZGLSELQORBWPZ-AJQTZOPKSA-N 482.749 6.865 30 1 JKEF C=C1CC[C@]2(C)C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1c(OC)cc2ccc(=O)oc2c1OC 2356630592 XPFFZAPVDOIFPT-BLIZRMSTSA-N 454.563 5.557 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@]3(C)[C@H](O)C[C@@]23C[C@@]13CCC(=O)O 2356662612 YPWXGVGDDGKKHI-FVPKUBMESA-N 456.711 7.400 30 1 JKEF COC(=O)[C@H](CCCC(C)C)[C@@H]1CC[C@@]2(C)[C@@]34CC[C@H]5[C@@H](CCC(=O)OC5(C)C)[C@@]3(CC[C@]12C)O4 2356725610 QZOCVNVHHORIMQ-MVAKCDFASA-N 488.709 6.468 30 1 JKEF CCCCCCCCCCCCCc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)o1 14255560 MYSYRAZWEDQJQS-UHFFFAOYSA-N 470.702 8.814 30 1 JKEF Cc1cc(SC2=C(O)O[C@](CCc3ccsc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO 26380721 JJORTIMBPCPJQS-SANMLTNESA-N 474.688 6.683 30 1 JKEF O=S(=O)(/N=C(O)/C=C/c1cccc2ccn(Cc3c(Cl)cccc3Cl)c12)c1cccs1 45324998 LBPWHYABDFXIMK-MDZDMXLPSA-N 491.421 6.417 30 1 JKEF N#Cc1cccc(NC(=O)N2CCC3(CC2)C(=O)N(c2cccc(F)c2)[C@H]3c2ccc(Cl)cc2)c1 62213009 JNLCJXJHIHGZEP-DEOSSOPVSA-N 488.950 5.753 30 1 JKEF CCCCCC/N=C/c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1 71317823 QRNDHNRVGQNOQG-FMFFXOCNSA-N 494.639 6.956 30 1 JKEF CC1(C)O[C@@]23[C@H]4C#CCc5cc(O)ccc5C[C@H]5CC6(CCCC6)C[C@@H]2[C@H]5CC[C@@H]3C[C@@H]1[C@H]4N 85543132 GQXBEDWNPXTWRW-OQHSIJMRSA-N 459.674 5.618 30 1 JKEF biogenic,in-vitro C=C1C[C@@]2(CC[C@@H]([C@@H]3CC[C@H]4CC[C@H](O)C[C@@]4(O)C3)C2)[C@@H]2O[C@]2(C)C[C@@H]2CCC[C@@]3(C)C[C@H]1[C@@H]23 85547091 PZHGWSIGVGYAKB-AFHNAKHQSA-N 468.722 6.415 30 1 JKEF biogenic,in-vitro CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccccc1Cl 96932643 ADSDWVWUXYZFAD-QZIALTPGSA-N 491.075 6.913 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 103868795 LNHKAZFTWITKGZ-XXBRTLJISA-N 494.407 5.282 30 1 JKEF CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)c(Br)c2)CC(C)(C)N1 169341994 IOKXWGZIKNQMLB-UHFFFAOYSA-N 456.384 5.152 30 1 JKEF CCCCCCCCCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169360911 YZMGNFLNFSHNKO-XODIQXTQSA-N 455.683 7.003 30 1 JKEF C[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(F)(F)F 224711446 NEDUUSOMXGNWRA-SNVBAGLBSA-N 472.364 5.231 30 1 JKEF CN(C)CCCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CCC4=NO)[nH]2)cc1 253681711 CWBLXJCKFLHZEE-UHFFFAOYSA-N 467.573 5.261 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]12C 255246632 NLMNREAYBMUJOI-KHMKPYNHSA-N 452.591 5.450 30 1 JKEF CCCCn1c(-c2ccc3ccccc3c2)c([C@@H](C(=O)NO)c2ccc(C(C)C)cc2)c2ccccc21 299867005 XFWGEEMCXFVZCJ-PMERELPUSA-N 490.647 8.022 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3ccc(F)c(Br)n3)nc2cc1Br 587154636 COHQEJFUIPVDHR-UHFFFAOYSA-N 499.222 7.028 30 1 JKEF CCCCCCCCOc1cc2[nH]c(-c3cc(F)cnc3OC)nc2cc1Br 587176436 UNBZVANJKILXLH-UHFFFAOYSA-N 450.352 6.274 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=Nc3ccc(N(C)C)cc3)c3ccccc32)N1 587757457 UZMZRYNTTVJOFP-SOKVYYICSA-N 490.420 6.123 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4CC[C@@]32C)N1 587818089 PQERNKZJRSGGPZ-RVLFIQSWSA-N 484.453 6.524 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587962626 HOTJVKVRRDBTOR-HHZLVXLISA-N 452.042 7.025 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 618005822 WLCHQSHZHFLMJH-BCCRTOPSSA-N 486.693 6.010 30 1 JKEF N#Cc1ccc(S(=O)(=O)N(Cc2ccc3ccccc3c2)c2ccc(Oc3ccccc3)cc2)cc1 1772640553 JNABJUJULFGYBT-UHFFFAOYSA-N 490.584 6.899 30 1 JKEF O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2F)[C@@H]1c1cccc(Br)c1)C1CC1 1857541825 LZRAWLGPIYPQSJ-QGZVFWFLSA-N 495.142 5.230 30 1 JKEF CCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 1857564236 XFZGIMFFKJAOOH-UHFFFAOYSA-N 473.566 6.217 30 1 JKEF 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CCOC(=O)n1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 40898796 MITLHYYERDZTNK-UHFFFAOYSA-N 466.606 6.881 30 1 JKEF Cc1ccccc1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)sc1-c1ccccc1C 82065312 IVRHRWKAQLSDIZ-QHCPKHFHSA-N 459.615 5.483 30 1 JKEF C=CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2ccc(C)cc2n(CC=C)c1=O 84712864 FFZUIIOFZMPGSS-GDLZYMKVSA-N 479.624 6.298 30 1 JKEF C=C(CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C 86050784 ZXHJZGUENNCFRC-WPHNNLKXSA-N 452.723 7.680 30 1 JKEF O=c1oc2ccccc2cc1-c1csc(N/N=C/c2ccccc2OCc2ccccc2)n1 89469661 JZJOYGBLGADZJV-JFLMPSFJSA-N 453.523 5.942 30 1 JKEF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)Nc3ccc(C#N)cc3)[nH]c3ccc(Cl)cc23)c1 95557172 GCYXSJZSYHKNNF-UHFFFAOYSA-N 463.946 5.395 30 1 JKEF C=C(C)[C@@H](C)[C@@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C 96086303 QUPJGITVAPYCDP-XEJBEJNWSA-N 470.738 6.565 30 1 JKEF in-vitro CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]34C[C@@](C)(CC[C@]3(C)CC[C@@]21C)C(=O)O4 100779344 NCFVZZZXSIOSQB-DVBLWGHFSA-N 468.678 6.007 30 1 JKEF endogenous,in-man CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@H](O)C#CCC2CCCCC2)[C@]13C(=O)O 101335884 YPLNVRHCCUAARX-LWFIWSPKSA-N 452.635 5.246 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)CSc2ccccc2)[C@@]13C(=O)O 102181999 UENBHKAXZMSVEI-ZTKNCUQYSA-N 496.669 5.637 30 1 JKEF CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)c([N+]2=CC3=NC=CC3=C2CCC(C)C)c1 103529795 ZVAGCQRQMJXEEL-UHFFFAOYSA-O 463.598 5.910 30 1 JKEF biogenic,in-vitro CC[C@@H](C)C(=O)[C@]12C(=O)C=C(O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O 136474109 CWLKLUDVOFOCDP-WKWXCOHKSA-N 482.705 7.653 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C(=O)C=CC[C@]12O 137923286 MMHYBGXFRDFFFV-CCYGVQLBSA-N 486.693 5.102 30 1 JKEF CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCC 169636919 BORMXTJNNOUFST-XZWHSSHBSA-N 497.849 8.617 30 1 JKEF CCCCCCCCCCCCCC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC 238746948 BWZJZZWYIUAJRJ-DAFNUICNSA-N 464.563 6.535 30 1 JKEF CC1(C)C=Cc2c(O)cc3c(c2O1)C1=C(O)C(=O)C(=CC1=O)CCCCCCCCCCCCCC3 238764580 SSHHVZBQQTWZDA-UHFFFAOYSA-N 492.656 7.551 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](C=O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255264851 SLWJVQQNDGLXTK-UOJQAEGJSA-N 470.694 6.124 30 1 JKEF O=C(NO)[C@H](c1ccccc1Br)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 299856599 CVQCSPYOEXGVTF-XMMPIXPASA-N 471.354 6.388 30 1 JKEF N#Cc1ccc([C@]2(c3cccc(Cl)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587335819 WWFKXIBKAPPFOG-XTEPFMGCSA-N 469.899 6.359 30 1 JKEF CCCCCCCCCCCCCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357928 WVYWCQXIUIRRNS-IGYGKHONSA-N 482.680 9.130 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@H]1CC[C@H]3[C@@]1(C)CC[C@H]1[C@@]4(C)CCC(=O)C=C4CC[C@@]13C)O2 587405993 ZUBXDLLSOSSSSC-ZAAOVSJESA-N 491.672 5.812 30 1 JKEF O=C(c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 587629794 HXNVUPXTQCUXEE-UHFFFAOYSA-N 483.611 6.630 30 1 JKEF Cc1cc(Br)c(C(C)C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587876805 OBGVHPYYFKHTDB-UHFFFAOYSA-N 469.206 5.604 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(Br)c2ccccc12 587877006 RTWJQJKMJORLJD-UHFFFAOYSA-N 461.186 5.814 30 1 JKEF CCOC(=O)c1cnc2c(C)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1Cl 587886158 FBAJHSCGDRWWOE-UHFFFAOYSA-N 489.786 5.391 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(F)(F)F)cccc1C(F)(F)F 587892751 MHYCKVVPKQZLAT-UHFFFAOYSA-N 454.197 5.741 30 1 JKEF CCOC(=O)CCCCCC[C@]1(c2ccc(C#N)cc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962616534 BGGCBXGEAOKBFY-LGGPFLRQSA-N 478.633 5.599 30 1 JKEF Cc1ccc(-c2nc3sccn3c2[C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1C 963198002 UQKPNMFKJVIVTO-IAPPQJPRSA-N 474.633 6.892 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CC(=O)Nc1cccnc1)c1ccccc1 963208872 UMMHPNVTICZOPK-MFMCTBQISA-N 458.565 5.477 30 1 JKEF O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCCCCCC[C@@H](F)CF)cc1)NO 1857600854 FKLAUDTUHLXRJO-JOCHJYFZSA-N 498.611 5.595 30 1 JKEF COc1ccc(-c2csc(N/N=C3/CCCC[C@@H]3[C@@H](O)c3cccc([N+](=O)[O-])c3)n2)cc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c1cc(CC/N=C(\N)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1 13439073 ONASEQXYOGIVJN-UHFFFAOYSA-N 483.008 5.713 30 1 JKEF CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 13834889 DWTMROZNJRAACK-NSPUEMQXSA-N 450.663 6.511 30 1 JKEF O=C1CCCC2=C1[C@H](O)C[C@H](CCCCCCCCCCCCc1ccc3c(c1)OCO3)O2 15274289 YHJGSFFBACPLMU-LADGPHEKSA-N 456.623 6.406 30 1 JKEF biogenic C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccc2c(OC)ccc(OC)c2c1 28869873 GDEGWZSHCYEFRW-CKLFDVLTSA-N 450.619 6.742 30 1 JKEF CCCCCCCCn1cc2c(nc(NC(=O)NCCCCC)n3nc(-c4ccco4)nc23)n1 34800687 MUMMFMNCMFSTKJ-UHFFFAOYSA-N 466.590 5.406 30 1 JKEF CCCCCCCCCCCCCCCCCCSC1=C(O)C(=O)c2cccnc2C1=O 43411779 DVRFFGAUXIKYRY-UHFFFAOYSA-N 459.696 8.225 30 1 JKEF CCCCCCCCc1ccc(OC[C@@H](O)COc2ccc3c(c2)cc(C(=O)O)n3CC(=O)O)cc1 44146318 GECGYKNRQKENJQ-JOCHJYFZSA-N 497.588 5.146 30 1 JKEF O=c1cc(/C=N\c2ccccc2O)c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2o1 73160677 YWBWXPOHADMSPI-MNBJERMJSA-N 477.516 6.407 30 1 JKEF COCc1cccc(-c2cc(F)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1 95585194 MNOBEVUFZIJERX-UHFFFAOYSA-N 495.557 5.560 30 1 JKEF CCCCCCCCCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC 102186692 UPFAOWHOCYHGCX-ZTTXAYQISA-N 464.907 12.399 30 1 JKEF CC1=C[C@H]2[C@@H]3C(=O)N(N4CCCCS/C4=N\c4ccc(F)cc4)C(=O)[C@@H]3[C@@H]1C[C@@H]2C(C)C 169306395 UMGKGJUPDLPFRP-GBPLIPIHSA-N 455.599 5.027 30 1 JKEF CN(C)CCC/N=C1\C[C@@H](c2ccc(Cl)cc2Cl)C[C@H]2Nc3ccc(Cl)cc3C(=O)[C@@H]12 169370176 HSWZDQVGVXWVME-CIWJACLHSA-N 478.851 6.210 30 1 JKEF O=C(/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)S(=O)(=O)c1ccccc1)c1ccccc1 200029880 ZQMSEHYDJXANGC-NHFJDJAPSA-N 463.558 6.533 30 1 JKEF C[C@H]1CCCN1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@H]2C1 253676104 MREHXEUMQYTOBY-DNBVAVANSA-N 495.042 6.179 30 1 JKEF CC1=C[C@@H](C[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC4=O)OC1=O 255191868 ACGCEODAXBTLQJ-RIZXRZCXSA-N 468.678 6.174 30 1 JKEF CCCCCCCCCCCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299846130 UDMKFFNSBAZNJY-VCAKBAGGSA-N 499.807 9.195 30 1 JKEF N#Cc1c(Cl)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccc(Cl)cc1 299860707 JQJZPWMNJKFBTM-UHFFFAOYSA-N 487.803 5.908 30 1 JKEF C[C@H](Oc1ccc(Cl)cc1)C(=O)ON=C1CCCCCCCCCCC(=O)OCCC1 472780845 UQNRHTIJDVHRSG-IBGZPJMESA-N 451.991 6.245 30 1 JKEF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587111443 CVTHWUCHAAROFM-QGZVFWFLSA-N 483.334 6.019 30 1 JKEF C#CCN(Cc1nc2cc(Cl)cc(C)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587189923 DZKUYFGRUFIBGC-UHFFFAOYSA-N 455.945 5.909 30 1 JKEF CCCCN(Cc1nc2cc(Cl)nc(C#N)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194903 ZIIQCIANCXSWAI-UHFFFAOYSA-N 485.975 6.034 30 1 JKEF CCCCCCCCCCCCCCCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207766 VBUVKWIQLHHYIA-UHFFFAOYSA-N 455.686 9.470 30 1 JKEF C=CCOc1c(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587539424 IMRNNWASIJOUPO-REWPJTCUSA-N 483.314 5.431 30 1 JKEF C=CCOc1ccc(Br)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587678086 JIGDCLJFRAUBIW-NSPYISDASA-N 455.165 5.539 30 1 JKEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 587865036 SYVYVHVSGKRKKD-UHFFFAOYSA-N 491.469 6.225 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(COc2ccc(Cl)cc2)c1 587882211 PJTXTXRJLSCPOG-UHFFFAOYSA-N 458.772 5.936 30 1 JKEF C=C1C=C(C)n2nc(-c3ccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)cc3)cc2N1 587883331 GZRQCVKPFQWPMR-UHFFFAOYSA-N 463.368 5.367 30 1 JKEF COC(=O)c1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1 587883488 MQWBDPHNXPXKGS-UHFFFAOYSA-N 452.337 5.157 30 1 JKEF Cc1cc(C=O)c(C)n1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894693 WCBBQWHAZLVHGE-UHFFFAOYSA-N 457.332 5.063 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CSc2ccccc2C(=O)O)cc1 587896582 LRFOHRIKOFOBDA-UHFFFAOYSA-N 484.404 5.694 30 1 JKEF CCOC(=O)CCCSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897166 SRGONABXRIKPRT-UHFFFAOYSA-N 464.414 5.139 30 1 JKEF Cc1ccc(C(=O)c2c(N)sc3c2CCC3)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587898137 DGKGDYQPRTZHPJ-UHFFFAOYSA-N 497.447 5.376 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c3cccnc3c3ncccc3c2[nH]1 587965862 ZCYFVICYLJGCJV-FBZHXRHESA-N 494.683 7.596 30 1 JKEF CCCCCCCCCCN1CCN(C[C@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)CC1 1772579150 BSGATARPGOFGEJ-VWLOTQADSA-N 496.527 5.231 30 1 JKEF Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3ccc([C@H]4CC[C@H](C(=O)N5CC(C#N)C5)CC4)cc23)c1 1857562710 GGYSLDGGLQVHQK-UEVCKROQSA-N 467.617 5.097 30 1 JKEF Cc1ccc(S(=O)(=O)OC(COc2ccc(Cl)cc2)COc2ccc(Cl)cc2)cc1 2178320194 NSNJZESWELBMNL-UHFFFAOYSA-N 467.370 5.534 30 1 JKEF 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CCCCCCCCCCCCCCC[C@@H]1CCNCCCN(C)CCCCNCCCN1 2356474361 OPVARISIEZFZPE-GDLZYMKVSA-N 466.843 6.501 30 1 JKEF C=C(C)[C@@H]1CC(=O)C2=C(C(=O)C[C@]34CO[C@@]5(CC)CC[C@@](C)(O5)[C@@H]3CC[C@]24C)[C@@]1(C)CCC(=O)OC 2356503979 AZCYHVVCJDPVDB-RLEHPUJBSA-N 498.660 5.489 30 1 JKEF C=C(C)[C@H](CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@@]45C[C@]35CC[C@]12C)C(C)C 2356536790 CFCDWJUKFDUOGZ-GXZCQFGWSA-N 496.820 9.232 30 1 JKEF C=CCn1c(S)nnc1-c1ccc(N/N=N/c2ccc(-c3n[nH]c(=S)n3CC=C)cc2)cc1 6040687 ALBGXRVJWNBOHY-UHFFFAOYSA-N 475.607 5.638 30 1 JKEF C#CC(=O)/C=C/CCCCCCC#CC(=O)CCC(=O)C#CCCCCCC/C=C/C(=O)C#C 14650235 IDWQQCFJVNDOLI-KSTNYAOJSA-N 458.598 5.110 30 1 JKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)Cc2cccc(NC(=O)OC)c2)oc1=O 28374138 BGLUGQYSSKZLMR-BXKXWNJISA-N 467.562 6.135 30 1 JKEF COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2N2CCCN(C)CC2)c(F)c1 28471316 KESNOPAZPLDMIS-GXDHUFHOSA-N 474.576 5.548 30 1 JKEF C=C(C)[C@H](O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 34656429 SKTOHBBYPZVTFX-GEFITEMGSA-N 472.710 6.515 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)SCCC(O)(CCC)CCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 38791844 DHHHZPHUXCNBHF-VYJXGJDFSA-N 490.794 6.971 30 1 JKEF CCCCCCCCCCNC(=N)N/C(N)=N\OCCCOc1cc(Cl)c(Cl)cc1Cl 43888674 SSUFUJWACQGKGE-UHFFFAOYSA-N 494.895 5.917 30 1 JKEF CCCCCCCN(Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 49802328 IPXWTJXCFIHEFF-YEVFNJRWSA-N 492.792 7.691 30 1 JKEF CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(C=O)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 59586770 MQUFAARYGOUYEV-BORRFFTDSA-N 486.693 5.383 30 1 JKEF biogenic,in-vitro CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=C(O)C(=O)[C@H]3c3ccoc3)[C@]12C 71317565 LZENOAGERLXZPK-RRVWWXAYSA-N 466.574 5.304 30 1 JKEF in-vitro CC1(C)CC2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3cccc(OCC(=O)Nc4ccccc4)c3)C2=C(O)C1 82055608 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458.727 5.966 30 1 JKEF CC(=O)OC1=C2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C[C@H]4O[C@]43[C@]2(C)C1=O 299847289 BJMWTBGEMKJDQD-ZVLDLJJCSA-N 466.574 5.122 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299849214 YINMDTDUZGVJAF-WJNLUGFNSA-N 499.736 6.618 30 1 JKEF FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587089885 FKXCCNGCZKFMLC-UHFFFAOYSA-N 472.151 6.525 30 1 JKEF C[C@H]1COC2=C1C(=O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c2ccc2c1CCCC2(C)C 587530516 CVXLJPDNWUATGQ-MYGHRHJXSA-N 468.593 6.000 30 1 JKEF O=C(c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12)C12CC3CC(CC(C3)C1)C2 587625617 HSDJQIBPPRZADX-UHFFFAOYSA-N 465.384 7.542 30 1 JKEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)nc2-c2cccc(Cl)c2)N1 587697348 GBJNTIZTZBAVMO-XMHCIUCPSA-N 473.777 5.642 30 1 JKEF Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886633 UNTNZQWHQYERIB-UHFFFAOYSA-N 478.379 5.208 30 1 JKEF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2cc(Cl)nc(C#N)c2[nH]1 587959130 JGQWTBOWZITQCR-RCHUDCCISA-N 463.069 8.337 30 1 JKEF N#C[C@H](C(=O)Nc1ccc(Cl)cc1)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 957608736 VRCVTVSEQOLPFD-QHCPKHFHSA-N 466.928 5.252 30 1 JKEF COc1ccc(C#N)cc1[C@@H]1c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962681056 SSMKKIIEXMTLQR-XMMPIXPASA-N 496.485 5.391 30 1 JKEF CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)[C@@]12NCCc1nc3ccccn3c12 962991165 UHZINLCWMRKLMT-MUUNZHRXSA-N 465.638 5.610 30 1 JKEF Cc1cc([C@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1F 963186736 RCSPVJJRFANPMU-DYVFJYSZSA-N 455.757 5.211 30 1 JKEF CCOC(=O)[C@]1(c2ccc(O[C@H]3CCCCO3)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193187 LKVMOGFQCZYTGA-QMOZSOIISA-N 496.607 5.522 30 1 JKEF CCOC(=O)CCC[C@@]1(c2ccc(OC(C)=O)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963202062 HMONIQSGHPOVSA-BVRKHOPBSA-N 496.607 5.712 30 1 JKEF CCOC(=O)CCC[C@@]1(c2ccc(OC(C)=O)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963202064 HMONIQSGHPOVSA-IGYGKHONSA-N 496.607 5.712 30 1 JKEF CCN1C=C(C(=O)O)[C@@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)c2cccc(Cl)c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c1c(Cl)cccc1NC(=O)[C@H]1SC(=Nc2ccccc2)C(c2nc3ccccc3s2)=C1N 263592093 NDRPKQJLWFUBLT-QFIPXVFZSA-N 491.041 6.412 30 3 JKEF COc1ccc(C(=O)/C=C/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2N2CCN(C)CC2)c(F)c1 28476465 XPFCAOYVNCVJNM-WUXMJOGZSA-N 498.520 6.168 30 1 JKEF CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCNC=O 42875368 ONLDPEQPGSFLOQ-HJOGWXRNSA-N 453.664 5.857 30 1 JKEF CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@@H]2C1=CO[C@H]2OC(C)=O 49695056 GVYVUZXCYYBRKS-GJTCYCQFSA-N 486.649 5.586 30 1 JKEF COc1cc(OC)c(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)c(OC)c1 64531859 LQFSQSSCRRXCEI-ZVHZXABRSA-N 472.965 6.662 30 1 JKEF CCCCCCCC[C@]1(OCc2ccccc2)OC(=O)c2c(OCc3ccccc3)cccc21 84689864 QXJAWQLIWBQCIM-PMERELPUSA-N 458.598 7.556 30 1 JKEF CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(/C=N/N(C)C)cc2n1Cc1ccccn1 96172255 KGNSBBXYNCSVSP-MHDJOFBISA-N 489.570 5.312 30 1 JKEF O=C(O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1 96272284 MVXDJODNTDKLTA-UHFFFAOYSA-N 462.841 5.020 30 1 JKEF N#C[C@H](NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 96285068 JHROTYQIVZBEAV-FQEVSTJZSA-N 453.361 6.280 30 1 JKEF CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C 96921301 RWTYEJPLFNVDNC-RPZLLQROSA-N 472.710 5.456 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 101931549 SVAIRALHKRIGOT-SELBHEPXSA-N 461.558 5.777 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1cc2ccc(Cl)cc2c2ncccc12 103880413 ROZKSFAGUHBUON-NDEPHWFRSA-N 469.113 8.318 30 1 JKEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc2c(s1)COc1cc(Cl)c(Cl)cc1-2 116871167 KOZBTIDUIKQFSM-YDZHTSKRSA-N 479.301 5.013 30 1 JKEF COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@@H](/C(C)=C\C(=O)C=C(C)C)CC[C@]42C)OC(=O)C[C@@]13C 143155629 SPMYJPIKJGOLOZ-KGOVAKCMSA-N 498.704 6.458 30 1 JKEF CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(=N)[C@@H](C#N)[C@@H]1c1ccccc1 169691340 USGHOORSDYTSHW-URXFXBBRSA-N 494.576 5.461 30 1 JKEF O=C(NC[C@H](CC1(C(F)(F)F)CC1)c1cnc(C(F)(F)F)nc1)c1cccc(F)c1Cl 217375679 QWYFYNINCUEIPS-JTQLQIEISA-N 469.788 5.534 30 1 JKEF C=C(C)[C@H](O)CC[C@@]1(C)CC[C@@H](O)C(C)=C1CC[C@H]1[C@@](C)(O)CC[C@H]2OC(C)(C)[C@H](O)CC[C@@]21C 238767792 IKCIATHXZFMGOJ-AUAIAXQGSA-N 492.741 5.447 30 1 JKEF CCCCCn1cc(COc2ccc(/C=C/C(=O)c3ccc4c(c3O)CCC(C)(C)O4)cc2)nn1 299857932 FVFBWXCDZNSBEJ-UKTHLTGXSA-N 475.589 5.753 30 1 JKEF Cc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(C)c5)cc4)[n+]3C)cc2)c1 473089343 KXDCVRXJTXGTSL-UHFFFAOYSA-N 474.627 7.262 30 1 JKEF COc1cc(C(=O)/C=C/c2c(-c3ccc(Cl)cc3)nc3sc(C)nn23)cc(OC)c1OC 473113659 JVSRQGDSEOLELA-MDZDMXLPSA-N 469.950 5.342 30 1 JKEF Cc1ccc2c3c(c4c(nc13)C1=CC(=O)C=C[C@]1(C)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@H]41)-c1ccccc1C2=O 587099945 ADEBLEYEAZMEHG-CTQPLDBUSA-N 499.610 6.776 30 1 JKEF Cc1cc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CCc1ccccc1 587751686 NSLCAGCLDPZJOJ-WGDIFIGCSA-N 480.425 5.941 30 1 JKEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)cc1C(F)(F)F 587892507 JDPMYJRBDMFZPC-UHFFFAOYSA-N 480.111 5.067 30 1 JKEF COC(=O)c1c(OC)c(Br)cc2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587908181 VFCPARLZACXOMX-UHFFFAOYSA-N 459.723 5.459 30 1 JKEF CSC[C@]1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193234 RYJOWDNMKKFURY-RPBOFIJWSA-N 452.545 6.435 30 1 JKEF N#CC[C@]1(c2ccc(I)cc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199315 XPOYJBNCJXSGOS-DQEYMECFSA-N 489.360 5.571 30 1 JKEF COc1ccc(Cl)cc1NC(=O)C[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963203027 JHXFUULDGLARAD-RPLLCQBOSA-N 459.977 5.716 30 1 JKEF CCCCCCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 1772617228 AWZTUPQXITWUNU-NDZAJKAJSA-N 452.603 5.667 30 1 JKEF N#Cc1ccc(N2CCC[C@H](CN3CCC([C@]4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1 1857584555 DRMSIRORFBINAW-DICHSLLOSA-N 482.716 5.718 30 1 JKEF CCCCCCCC(=O)O[C@H](C)Cn1c(CCCC)nc2c(=N)[nH]c3cc(C(=O)OC)ccc3c21 1857746977 KVLMPHSTTUIKCG-GOSISDBHSA-N 482.625 5.418 30 1 JKEF CCCCCCCCC[C@H](C)CCCCCCC=CCCCCCC[C@@H]1OC[C@H](N)[C@@H]1O 2356342162 LHALRBGIUJQKFL-DZUOILHNSA-N 451.780 8.088 30 1 JKEF C=C1CC[C@](C)([C@H](C)CC(=O)C[C@H](C)C(=O)O)[C@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C 2356489032 HLYMLUCSBDYNAA-URYHEUOVSA-N 468.678 6.931 30 1 JKEF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCCC(C)C)[C@@H]3CC(=NO)[C@@]2(O)C1 2356756071 QGVHVXRQEBXHEC-JSGYWYTHSA-N 475.714 6.594 30 1 JKEF C=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@@]23C(=O)O[C@@]4(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]1O[C@@]143 2356858388 SZSDSNZOGTUMOM-KFEUVNQASA-N 484.677 5.385 30 1 JKEF Cn1cncc1[C@@](O)(C#Cc1ccc(Cl)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 13488742 RHTSWGZKPCQUKZ-SSEXGKCCSA-N 473.963 6.053 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 13834879 OEAKREROURREBP-SCGKILSPSA-N 466.662 6.397 30 1 JKEF C=C(CCCCCCCCCCCCCCCCCCCC(=O)OC)[C@@H](O)CC(=O)CCCC 14490097 XZYOKANLMMRSNG-LJAQVGFWSA-N 480.774 8.638 30 1 JKEF biogenic CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br 19723337 FCMGZFIAJBWEBJ-NKZODRPWSA-N 490.394 5.244 30 1 JKEF C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(=O)C(c2c[nH]c3ccccc23)=C(CC=C(C)C)C1=O 34470972 HBMHEGGZNWXZRA-UHFFFAOYSA-N 490.603 7.344 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCC1CCC(OCCO[P@@](=O)(O)OCC[N+](C)(C)C)CC1 38144761 PNWMJQYQIOVVGC-UHFFFAOYSA-O 478.675 6.713 30 1 JKEF Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(C[C@H](c3ccc(N(C)C)cc3)CC1=O)N2 43018612 CPBYIULRURBMEX-JMQGSBJISA-N 475.995 6.833 30 1 JKEF CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 44201676 UQJAQNVEZDKSNG-UHFFFAOYSA-N 496.467 6.321 30 1 JKEF CCCCCCCN(CC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 49785391 BEZMTHZKZJBCGZ-YEVFNJRWSA-N 498.840 8.071 30 1 JKEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12 58511258 SPAFDBFMKFHNFF-OCMGXCBMSA-N 489.015 6.091 30 1 JKEF COC(=O)[C@H](c1cccc(I)c1)[C@H]1CCCCN1Cc1cccc(N=[N+]=[N-])c1 66252375 IZDPHHLEXGFTPC-WOJBJXKFSA-N 490.345 5.544 30 1 JKEF CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3 84714669 BFERQEGXAJNKMZ-RMGAJFJZSA-N 468.722 7.498 30 1 JKEF CCCCCCCC[C@H](/C=C/c1ccccc1)CC[C@@H](Nc1[cH-]ccn1)/C(=C/C(=O)O)CN=C(N)N 85510275 XGSHQWYQKZOXMY-NRRAVMGISA-N 492.688 5.726 30 1 JKEF biogenic,in-vitro CN(C)CCC/N=C1\C[C@H](c2ccc(Cl)cc2Cl)C[C@@H]2Nc3ccc(Cl)cc3C(=O)[C@H]12 101576204 HSWZDQVGVXWVME-LHKYQDJLSA-N 478.851 6.210 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C)CCC[C@H](C)CCCCCCCCCCC 169622619 DUGSPWQKDGAHKB-ROJLCIKYSA-N 450.880 12.441 30 1 JKEF N#Cc1[nH]c2ccc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2c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c1cccnc1)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1 299847017 DCVXXBSOALSOCT-ACRUOGEOSA-N 496.673 6.256 30 1 JKEF Cc1[nH]c2c(c1[C@]1(C)NC3=C(C(=O)C[C@H](c4ccccc4)C3)C1=O)C(=O)C[C@H](c1ccccc1)C2 473153117 YVWLDFHLGQRPSC-JAOJVIEDSA-N 464.565 5.024 30 1 JKEF Brc1ccc(Br)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586912365 OFSJIPNBQOBEFI-SFHVURJKSA-N 484.232 5.737 30 1 JKEF Cc1cc(Cl)cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c12 586975768 JDLNIXGPPCCCDZ-UHFFFAOYSA-N 474.189 7.054 30 1 JKEF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587117081 GLDIIDJHKYFBTM-UHFFFAOYSA-N 461.244 5.081 30 1 JKEF C=CCC[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587549751 XZONWZAPTBVLEV-XUZZJYLKSA-N 451.316 5.978 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC#N)(c2ccc(Br)cc2)N1 587676763 GFUMMHQZXDFZFW-CWTRNNRKSA-N 452.165 5.432 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)nc2-c2cccc(Cl)c2)N1 587697346 GBJNTIZTZBAVMO-MCMMXHMISA-N 473.777 5.642 30 1 JKEF CC(C)(C)OC(=O)Nc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CO 587878357 ZDEDJUNNLZCKRB-UHFFFAOYSA-N 497.806 5.197 30 1 JKEF CCO[C@H](C)Oc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886716 VXZXMTOEIJWZEV-KRWDZBQOSA-N 456.369 5.618 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587961433 TUDLSNNKDSYNLC-KTKRTIGZSA-N 462.126 8.121 30 1 JKEF CCCCCCCCC(=O)c1cccc2c1C=C(CCCCCCC)[C@]1(OCc3c(O)cccc31)O2 653790971 RCZIEUREMHXUHY-YTTGMZPUSA-N 490.684 8.845 30 1 JKEF biogenic CCC[C@@H](C)n1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2[C@H](C)CCC)nc2ccccc21 653801277 KLQNPTAOEIUTJO-JXJHDOCTSA-N 480.656 7.960 30 1 JKEF Cn1cccc1CN1CCc2sccc2[C@]1(CCCCCCC#N)c1ccccc1Cl 962399465 QHXCNVYDSCPJRJ-SANMLTNESA-N 452.067 6.906 30 1 JKEF Fc1ccc2[nH]cc([C@]3(CC(F)(F)F)NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2c1 962956588 LFJSSUHTFRATPZ-QFIPXVFZSA-N 486.431 6.173 30 1 JKEF CCOC(=O)CN/C=C(\C(=O)c1ccccc1)[C@]1(c2ccccc2)c2c(F)cccc2C[C@H]2CCCN21 963111533 OVFPNLPHJPAPPZ-WANKLNGYSA-N 498.598 5.009 30 1 JKEF Cc1cc(C)cc([C@]2(c3cccc(CN4CCC4)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1 963192169 ITZWVYHSBDVUOA-OIDHKYIRSA-N 497.686 6.924 30 1 JKEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 1772625754 OEYOLOGXBDXINB-XYUFNCHISA-N 482.620 7.476 30 1 JKEF C[C@H]1CCC=C2C(=O)C3=C(C[C@@]21C)[C@@H](CO)CC[C@@]3(CO)C1=CC(=O)C2=CCC[C@@H](C)[C@]2(C)C1 2356339477 NEXXXJDVSHXFRB-YWUZOLLUSA-N 464.646 5.261 30 1 JKEF C[C@@H]1[C@H](O)C[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@](C)(CC(=O)O)[C@H](C(C)(C)C=O)CC[C@@]43C)[C@H]2[C@H]1C 2356428369 JMPPDJBNJGUSLX-ALINXVSRSA-N 472.710 6.515 30 1 JKEF C=C1C(=O)C[C@@H]2[C@H](C[C@]2(C)CO)C(=C)CC[C@@H]1OC(=O)[C@@H]1CCC=C(C)C(=O)C[C@H]2[C@@H]1CC2(C)C 2356572280 VTKZTYHDRBULDU-UDHINEHNSA-N 482.661 5.376 30 1 JKEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2c1[nH]c2ccc(OC)cc2c1C[C@@H]1NCCc2c1[nH]c1ccc(OC)cc21 2356654945 QSCXWXNPKVKSTG-FLFLYFSFSA-N 496.655 5.665 30 1 JKEF C=C(C)C=CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(C(=O)OC)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356807928 YHHXIPJQTCOGPB-AFBPCWGYSA-N 468.722 7.098 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 29398185 GWHDHILFRQOENH-PYEHTFMBSA-N 454.695 7.298 30 1 JKEF CC1=NN(/C(C)=N\OC(=O)c2ccccc2F)[C@H](c2ccccc2OCc2ccc(F)cc2)C1 40860356 YPXURGZYCZERND-WLMZRZLBSA-N 463.484 5.857 30 1 JKEF Cc1ccc([C@H]2O[C@@H](c3ccc(C)cc3)[C@H](C)C(=NNC(=S)Nc3ccccc3)[C@H]2C)cc1 71330031 FNAIKLHRUHNWON-VCKVZLKQSA-N 457.643 6.731 30 1 JKEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[S@](=N)(=O)c1ccccc1 101028312 PQOWUBYNQBVQQC-XXXPTJFWSA-N 467.719 7.289 30 1 JKEF O=C(O)CCC/C=C/C[C@H]1[C@H](/C=N/Oc2ccc(F)cc2)[C@@H]2C[C@]1(c1ccc(F)cc1)CO2 101473519 HKJBUVCVXMHFRC-FMLMSWPOSA-N 455.501 5.504 30 1 JKEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C 103101015 RCRLQWUZTHWEMH-ZQQFGQBTSA-N 464.602 5.698 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)O/N=C(\N)c5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118921489 NUMIPNPMMMZPFW-QQRWRABKSA-N 478.633 5.361 30 1 JKEF CCOC(=O)Cc1csc(N/N=C2\C[C@H](c3ccccc3)N[C@H](c3ccccc3)[C@@H]2CC)n1 169303662 MZTYXWLPRUXUNJ-UDYKFFDQSA-N 462.619 5.519 30 1 JKEF CCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OCCNC(C)=O)cc1 169336597 MTOXPZQESZLOSD-UHFFFAOYSA-N 461.643 6.019 30 1 JKEF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C/C(=N\N(C)C)[C@@]32C)O[C@]12CC[C@@H](C)CO2 169373459 WPCHTIUQWSHWAJ-ODVHGPKHSA-N 472.714 5.321 30 1 JKEF CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O 169621855 KCPUANXJIFJRIA-NYDDOVQGSA-N 494.889 11.464 30 1 JKEF Cc1ccc(COc2ccc3nc([C@@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)nc1 221567888 FSWOJNJQLYOEKX-JWQCQUIFSA-N 480.568 5.597 30 1 JKEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)O 238741620 XPSITCZZNYQRQF-MOXMJWMASA-N 490.725 5.972 30 1 JKEF CC(=O)O[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@@H]1CC(C)=C(C)C(=O)O1 261516160 BBBNKLKUMVVLJN-DGCBDYSUSA-N 466.618 5.494 30 1 JKEF CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@H]2CCc3ccc(C#N)cc32)C1 299868432 ZYAHDUHFCFWVMK-XDIPAPSNSA-N 495.589 5.934 30 1 JKEF CCCCCCCCCCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350882 FOWBLLMMIZTGSI-XLJNKUFUSA-N 488.643 8.707 30 1 JKEF COc1cc2c3c(c1)O[C@@](C)([C@H]1CC[C@H]4[C@@H]5C=CC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]41C)[C@@H](C2)C3=O 587448040 YDIDDCVUGXKGBH-RZFZZFAQSA-N 472.625 6.125 30 1 JKEF N#CCc1ccc([C@]2(c3ccccc3F)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587567616 HZGJBVYIHBEFIH-OZXSUGGESA-N 457.482 5.564 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(F)(F)F)cc2C(F)(F)F)N1 587709552 AYZGWARZESSIAY-BCTVWOGZSA-N 456.199 6.249 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2noc(-c3cccs3)n2)cc1 587897585 KQOFKLYUIIKADZ-UHFFFAOYSA-N 468.365 5.482 30 1 JKEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 587938174 QHLDPWHUURRYGN-UHFFFAOYSA-N 473.572 7.661 30 1 JKEF CCCCCCCCOc1cc2nc([C@H](CC)O[C@@H]3CCC[C@@H](C)C3)[nH]c2cc1Br 587950347 KEIWMYKLXMXEGX-PWHSHALESA-N 479.503 8.111 30 1 JKEF COc1ccc([C@H](C[C@]2(c3ccc(Cl)cc3)NCCc3c(C(=O)O)cccc32)C(C#N)C#N)cc1 963118636 GLAXBVARLLFLOF-LBNVMWSVSA-N 485.971 5.273 30 1 JKEF 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C#CCOc1c(CC=C)cc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1OCC 962694847 CLACTYPERZFDIF-HFZDXXHNSA-N 451.607 5.418 30 1 JKEF O=C1C(Br)=C[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962952605 IFBFFMXRFAERBR-JOCHJYFZSA-N 478.308 5.076 30 1 JKEF C=C1CCCC[C@]23N(C)c4cc(C)cc(C)c4[C@]12CCN3S(=O)(=O)c1ccc(Cl)cc1 1772644923 KYXGGWGSAPUYOX-LOSJGSFVSA-N 457.039 5.566 30 1 JKEF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1 1857645740 BZWCTAHNQXJHAM-UHFFFAOYSA-N 466.933 5.368 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccn3cc(-c4ccc(C5CCCCC5)cc4)nc3c2)cc1 1911572998 LLZBBIKSVMQAOF-NDEPHWFRSA-N 492.619 7.210 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)COC(=O)CCc1ccccc1 2356311500 WPQKMAWYKDSBAX-HURDLCFYSA-N 462.630 5.880 30 1 JKEF CC(=CCCCC(C)=CC(=O)C[C@]1(C)CC[C@H](C(C)(C)O)O1)CCC=C(C)CC[C@@H](O)C(C)(C)O 2356335555 ACQJQRDRWQGINF-ZKKGZRQESA-N 492.741 6.356 30 1 JKEF 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KDXBAIDZWXVDPI-VHFKSTRGSA-N 451.636 5.340 30 1 JKEF CCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCCCCCCO 102186235 DBWJFBCQGPOUKF-SSEXGKCCSA-N 454.824 9.892 30 1 JKEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(Br)c(OC)c2)ccc1Br 102820552 GBKUGZYITRCTET-KOBPDPAPSA-N 494.179 5.966 30 1 JKEF N#Cc1c(-c2ccc(O)cc2O)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N 103177046 DKHLYTKSRDACOT-UHFFFAOYSA-N 462.465 5.131 30 1 JKEF CO[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4C(=CC[C@H]5[C@@](C)(C=O)C(=O)CC[C@]45C)C[C@]3(C)CC[C@H]2C1(C)C 238777921 ZXOSMGNNWJODHY-JOZDGMMTSA-N 468.722 7.181 30 1 JKEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1(C)CC[C@]3(C)C[C@@]21OC3=O 257490363 NCFVZZZXSIOSQB-JMZJLCGSSA-N 468.678 6.007 30 1 JKEF endogenous,in-man Clc1ccc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2c1 586977424 VSMNTHQEPIZQNX-UHFFFAOYSA-N 460.162 6.745 30 1 JKEF CC1(C)COC(CCc2c(-c3ccccc3F)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)OC1 587625194 BKGSRZQLWPRLJW-UHFFFAOYSA-N 489.431 7.343 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)N1 587709327 KXVSWGDMVDTNEB-XQYJLFIXSA-N 486.225 6.084 30 1 JKEF COCCSC1=C(C)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O 587845595 NSICPUVTDSLRSF-ZLOXQWCVSA-N 476.411 5.216 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1 587883478 MGWUHZQSDKVBGE-UHFFFAOYSA-N 462.336 5.421 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1 587892006 VLBSXBBNILIRQM-UHFFFAOYSA-N 452.263 5.113 30 1 JKEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC(C)(C)CC(=O)[C@@]23[C@@H](c2ccc(Cl)cc2)C3(C#N)C#N)N1 962947726 OLSFFTHKBGLJOU-FLZCRWQHSA-N 497.042 6.147 30 1 JKEF N#Cc1cccc(C[C@H]2CCC[C@@]3(C2)NCCc2c3[nH]c3ccc(OCc4ccccc4)cc23)c1 963833544 WQGOFWOHUHGQPR-XJFCNFDWSA-N 461.609 6.392 30 1 JKEF COc1cc2nc(/C=N/c3cccnc3Nc3ccc(Cl)cc3)sc2c(OC)c1OC 1772575718 RRFXLILJJXIZSF-BRJLIKDPSA-N 454.939 5.865 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)NO)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1857576343 XNJMICUWXYERTB-WNUOFAEGSA-N 471.726 6.510 30 1 JKEF Cc1ccc2c([C@H]3C4=C(CCCC4=O)O[C@@H]3c3cc(=O)oc4ccc(C)cc34)cc(=O)oc2c1 1857604191 QRFHQDVAGMRLKH-XTEPFMGCSA-N 454.478 5.378 30 1 JKEF C=C1[C@H]2[C@H](CO)C[C@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@@]1(C)C1CCCC1)[C@]2(O)OC 2356355331 TUJGBAUPWJCFSQ-NKALVDGLSA-N 490.640 5.277 30 1 JKEF C=C(C)[C@@H]1[C@@H]2O[C@@H]2[C@@H]2[C@]3(C)CC[C@H]([C@H](C)CCC=C(C)C(=O)O)[C@]3(C)CC[C@@]23C[C@@]13CCC(=O)O 2356393303 GTXURSDLUXIYCG-BLLMCQKQSA-N 484.677 6.481 30 1 JKEF CCCCCCC[C@H](CC=CCCC(=O)N(C)CC(=CCl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c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N 2356746119 VNPRTYAJKPJVTF-FYYLOGMGSA-N 460.687 5.224 30 1 JKEF CCCCCC[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(c4c(C)cccc4O)OC=C3[C@H]12 2356760112 XEFSOHOLRMCPDH-GJJQBGSUSA-N 464.558 5.188 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@@]2(C)c3cc(C)c4c(c3C=C[C@]12C)CCC(=O)C4(C)C)C(C)C 2356863858 VIQLWFNMYGPXTQ-SJBNHHEDSA-N 478.673 6.153 30 1 JKEF C=C(C)[C@@H]1CCC2=C(C[C@H](C)C3=C([C@H](C)CCC=C(C)C(=O)O)CC[C@]23C)[C@]1(C)CCC(=O)OC 2356866742 WHBKSEQHGUDWFQ-MAEJZTHUSA-N 482.705 7.812 30 1 JKEF CC[C@@H](C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O 13308330 NHAJHKARKKFXMR-XMMPIXPASA-N 482.705 7.964 30 1 JKEF endogenous,in-man COc1cc(Nc2c(C#N)cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c(C)cc1C 13559853 YAFBWUKWKZZPIF-UHFFFAOYSA-N 460.578 5.205 30 1 JKEF CC/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1 13904316 TWFCJHGHTJJDOC-ODXZCNLHSA-N 457.570 6.217 30 1 JKEF C=CCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)ccc1C(C)(C)C 26663481 CPAGCDHUPIIFQT-KCQQGECQSA-N 474.730 5.384 30 1 JKEF CCOC(=O)C1=C(C)NC(C2CCCCC2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 26955983 KVZSUMCDFGRSBQ-AREMUKBSSA-N 483.608 5.672 30 1 JKEF Cn1cncc1[C@@H](OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc(Cl)c2Cl)c1 28353318 WDRQPZYKUXVXMT-SANMLTNESA-N 473.363 6.443 30 1 JKEF CN(C)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccc(C#CCCN2CCCCC2)cc1 28892840 NWZFUZDRGJBHRH-AREMUKBSSA-N 458.568 6.005 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](OCCC)[C@@H]1O 34150376 DSWDAXGEZVIPHP-BRDKTQIRSA-N 474.726 6.110 30 1 JKEF in-vitro CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@H](c2cccc(O)c2)N1 38153074 HYMJUDVNYRRYOK-IXCJQBJRSA-N 476.771 7.474 30 1 JKEF CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C=C(C)OC=C2C1=O 38748531 PEXQKYJISMRMBZ-PIAYZZHDSA-N 468.634 6.998 30 1 JKEF CCCCCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)C[N+](C)(C)C)C1=O 43307593 KOWFVXYQSLVSBE-UKILVPOCSA-O 470.715 6.027 30 1 JKEF C=CCOC(=O)N1CC[C@H](CNCc2cccc(-c3cccc(-c4nc5c(C)cccc5[nH]4)c3)c2)C1 45338866 HIOPIGPWANHKSL-HSZRJFAPSA-N 480.612 5.939 30 1 JKEF CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)cc1Cc1cnc(N)c(Cc2ccccc2)c1 85596488 AJUYZAFXFRJSKQ-OUKQBFOZSA-N 486.612 5.681 30 1 JKEF biogenic,in-vitro CCCCc1[o+]c(CCc2ccc(O)c(OCC[C+]3C=C([C@H](C)C4CCCC4)C=N3)c2)c[c-]1CO 85624377 XJWGHQBZLDVIEQ-OAQYLSRUSA-O 478.653 6.743 30 1 JKEF biogenic,in-vitro COC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c2)cc1 95557071 OMRPSJCQMWFTDD-UHFFFAOYSA-N 465.514 6.470 30 1 JKEF C[C@H]1/C(=N\CCCN(C)C)c2c(nc3ccc(Cl)cc3c2O)C[C@@H]1c1ccc(C(F)(F)F)cc1 101275547 BXCHDURRLUFMSO-PPMPSAIGSA-N 489.969 6.329 30 1 JKEF COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O 101749644 HVAAMDRXQLISAF-JVWAILMASA-N 490.585 5.063 30 1 JKEF CC1(C)OB(c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)OC1(C)C 198306603 JWLGJWBCFUDHLF-UHFFFAOYSA-N 464.371 5.065 30 1 JKEF C=C(C)C(=C)[C@H](O)[C@@H](O)[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C 255200720 BPOCTWJJJPPYFY-XMTDCWMFSA-N 486.737 5.249 30 1 JKEF CCCCN(Cc1nc2cc(C#N)cc(Cl)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194858 YRXVSGHQPTVHGE-UHFFFAOYSA-N 484.987 6.639 30 1 JKEF C[C@]12C[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 587529316 NKMDDLCJKCWGPK-IEJKQUADSA-N 472.625 5.980 30 1 JKEF COc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2cccc(F)c2)cc1 587625180 BDLZGRPRDJUUKK-UHFFFAOYSA-N 453.357 7.687 30 1 JKEF COc1cc(-c2ccc(C#N)cc2)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587729970 DMTGMYVHTSFOQP-LFPIHBKWSA-N 451.339 5.759 30 1 JKEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OCC)c1OC(C)C 587794039 OSIHWRGPLLETSE-WNSKOXEYSA-N 462.403 6.126 30 1 JKEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(Cl)cc(C(F)(F)F)c(F)c1F 587868764 RWYOGQADDBNYJQ-UHFFFAOYSA-N 457.708 5.912 30 1 JKEF Cc1nc(-c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc1[C@H](C)O 587897534 IGPXSELPTZYFFR-HNNXBMFYSA-N 459.398 5.189 30 1 JKEF C=C(CC[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]12C)C(C)C 685935689 GHYYPJMOIDQJRP-QURVNIJQSA-N 458.771 7.776 30 1 JKEF biogenic,in-vitro C#CCOc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c1 963010024 FRWRLERCZPSSLQ-AHWVRZQESA-N 484.939 5.074 30 1 JKEF N#Cc1ccccc1C[C@@]1(c2ccc(C(F)(F)F)cc2)NCCc2c(Cl)cc(Cl)cc21 963103938 HBESDNRVQFUROL-QHCPKHFHSA-N 461.314 6.516 30 1 JKEF COc1ccc([C@@]2(c3cc(C)ccn3)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c(OC)c1 963209412 WRQQFCFTGLXXPM-GRKNLSHJSA-N 475.592 5.822 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)s1 1772587720 RJONNQNRBNZFBW-SANMLTNESA-N 497.660 6.469 30 1 JKEF O=C1C=C(Sc2ccccc2)c2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccccc2)C1=O 1772589323 HLZVMYCJRHHINM-UHFFFAOYSA-N 471.559 5.291 30 1 JKEF O=C1CCCC2=C1[C@@H](c1ccc(OCc3ccc(C(=O)O)cc3)cc1)c1ccc3ccccc3c1N2 1857634214 OEWSFPVLNFZYKA-NDEPHWFRSA-N 475.544 6.682 30 1 JKEF CCC(=O)CCCCC[C@@H](Oc1ccc2ccccc2c1)c1ncc(Cc2ccc(C#N)cc2)[nH]1 1911571388 MQPCARBUZXUGDV-GDLZYMKVSA-N 465.597 7.075 30 1 JKEF C=C(C)[C@H](O)CC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]12C 2356330764 RGPBTCGPMFGUCB-HMNLMPLUSA-N 474.726 5.247 30 1 JKEF CC1=C[C@H](C[C@H](C)[C@@H]2CC[C@]3(C)C4=C(CC[C@]23C)[C@]2(C)CCC(=O)C(C)(C)[C@H]2CC4=O)OC1=O 2356343489 PUNXNTSNSVCCKV-CWJNMDOISA-N 466.662 6.382 30 1 JKEF CC1(C)O[C@@]23CC[C@H]1[C@@](N)(CCCO)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1C[C@H]3CC2(CCCC2)C1 2356373258 WCORXVNKOZNUOV-ZTOQZLHCSA-N 491.716 5.515 30 1 JKEF C=C[C@]12CCC(C)(C)[C@H](C)[C@@H]1C1=CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@@]1(C)CC2 2356423905 FTTWASMKQPDTOQ-SLMVZUCISA-N 484.765 6.524 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@@]4(C)CC[C@@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 2356425520 GYGOKPFIXRQNLK-DQPJCYSLSA-N 482.793 8.986 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]12 2356435423 YVBXJJUCLGWSNA-ABJAKOPWSA-N 470.738 7.480 30 1 JKEF C=C1[C@H]2CC[C@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)([C@]1(C)C1CCCCC1)[C@]2(O)OC 2356442376 ADJSLLNKSPVMAQ-CFNXAKABSA-N 474.641 6.449 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)CC3=CC(=O)[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@H]12 2356560914 JQBGFIQMRGZVTJ-RWEKUSFOSA-N 454.695 6.527 30 1 JKEF CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356698785 NTOCRBMSRJCASZ-PXAIHJKBSA-N 498.689 5.020 30 1 JKEF CC(Nc1ccc(Cc2ccc(NC(C)=C3C(=O)C[C@@H]4[C@@H]3C4(C)C)cc2)cc1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356737369 NJPFRICOUWQZCE-QHNMYUOLSA-N 494.679 7.139 30 1 JKEF O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc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c1ccc(S(=O)(=O)Nc2nnc(C(=O)OCC)s2)cc1 66066579 XQAPZSCMYFOATG-UHFFFAOYSA-N 481.684 5.979 30 1 JKEF C=C[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC=C(C)C(=O)O5)CC[C@@]24C)C[C@]13CCC(=O)OC 71319045 QNZKHYAIUBIBMQ-BDJJLNNZSA-N 468.678 6.643 30 1 JKEF O=S(=O)(/N=C(\O)[C@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1)c1ccccc1 72175687 HQBQTZGFLQRGDX-LJQANCHMSA-N 475.016 6.129 30 1 JKEF C=CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2ccccc2n(CC=C)c1=O 84707889 HBBNXVFTRRSMCV-NDEPHWFRSA-N 465.597 5.990 30 1 JKEF C[C@@H]1/C(=N\CCCN(C)C)c2c(nc3ccc(Cl)cc3c2O)C[C@@H]1c1ccc(Cl)c(Cl)c1 100886974 FAZJKYGXRPGBRE-JAGISIJXSA-N 490.862 6.617 30 1 JKEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F 103544635 ALIYPAKPNDPHBW-MBXLXTKUSA-N 469.940 5.871 30 1 JKEF CCCCCCCC/C=C\CCCCCCCC(=O)O[C@]1(C)C(=O)C=C2C[C@@H](C)OC=C2C1=O 137610540 FIVJZCIHKWCKAY-WGGFYLMRSA-N 472.666 7.097 30 1 JKEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccccc1Br)N[C@@H]2c1ccccc1Br 169321798 WBWVWKIAQATFOI-NRHKQBDLSA-N 478.228 6.234 30 1 JKEF CCCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 200283455 RWFBDFHLJRCGEZ-SSSWZJSRSA-N 464.580 5.818 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)[C@]1(C)CCC(=O)O 257429749 GVBMRRFNKPJHKN-CTIQHRCUSA-N 470.694 7.638 30 1 JKEF endogenous,in-man CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3c(O)cccc3[nH]2)o1 299863094 KPFKBJLOCNHHJC-IBGZPJMESA-N 490.541 5.082 30 1 JKEF N#Cc1ccc(-c2nc3cc([C@@]4(c5ccccc5)CC(=O)c5ccc6c(c5O4)CCCC6)ccc3[nH]2)cc1 587524728 LOCCTLIKGCFRJR-XIFFEERXSA-N 495.582 6.889 30 1 JKEF O=C(c1ccc(Cl)c(Cl)c1)c1c(C(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626545 XASICDNBCPTBOI-UHFFFAOYSA-N 476.150 7.681 30 1 JKEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(Cl)cc1 587695632 JBTPGAWINHILSM-SHACYNPGSA-N 486.816 6.341 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2cccc(C(F)(F)F)c2)(C(F)(F)F)N1 587711612 LIDFQGVTJBFGQB-MLCYQJTMSA-N 498.236 6.172 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C1=C(OC(C)(C)CC1)c1ccccc12 587835318 VEHZGXNPWPATAL-YEBMWUKDSA-N 456.355 5.249 30 1 JKEF CCCCCCCS(=O)(=O)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587850845 SRGNJOVIHGDMEI-MWTRTKDXSA-N 482.459 5.956 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1noc(Cc2ccccc2)n1 587879155 KYGXIQLHDIKMES-UHFFFAOYSA-N 476.363 5.345 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1 587907249 IIDACAHYGBUUGU-UHFFFAOYSA-N 495.021 9.389 30 1 JKEF CCCCCCCCCCCCCCCCCCNCCCCCCCCCCC(=O)OC 653732504 JCSJLQDUQNLREI-UHFFFAOYSA-N 467.823 9.521 30 1 JKEF N#Cc1ccc(NC(=O)N2CCN(C(=O)c3cc4ccccc4o3)C[C@@H]2c2ccccc2)cc1 653838693 BBPMFBMKBYMDDV-HSZRJFAPSA-N 450.498 5.036 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 963188485 JWBXZJJYFVCVPP-AHWVRZQESA-N 479.565 5.748 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1cccs1)c1oc2ccccc2c1N 963191141 GREOQGXBQSBJCJ-OUTSHDOLSA-N 461.590 6.491 30 1 JKEF CCc1ccccc1[C@@]1(c2cccc(Cl)c2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963194518 NGEGKCVJBIYNDN-JSOSNVBQSA-N 463.024 7.317 30 1 JKEF COc1ccc(-c2cc(-c3ccc(F)cc3)n3c(CN4CCCC4)cnc3c2C#N)c(OC)c1OC 1772607535 SINHCTJALPCREB-UHFFFAOYSA-N 486.547 5.301 30 1 JKEF CCCCCCCCCCNCc1ccc(CNC(=O)c2csc3ncnc(O)c23)cc1 1857575451 TVSUNXPWVYHCKO-UHFFFAOYSA-N 454.640 5.557 30 1 JKEF CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)c3cccc(C)c3)[C@@H]1C=C(C)CC[C@H]1[C@@H](C=C(C)C2=O)C1(C)C 1857640468 SRMNBPAHVNRHIV-QACQEHLLSA-N 478.629 6.006 30 1 JKEF C=C(CC)[C@@H]1[C@H]2C[C@@]3(CC[C@@]4(C)[C@@H](CC[C@@H]5[C@]4(CC)CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]45CC)[C@H]13)C(=O)O2 2356339993 DKYLCHVOWUFCQX-JQMPYYLISA-N 496.776 7.711 30 1 JKEF C=C(CC[C@H](O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)C 2356467295 KTSAHDYIMZIBQK-VUGQDMJISA-N 458.727 6.421 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@H]1C3=CC[C@@]4(C=O)CC[C@](C)(C(=O)O)C[C@]4(C)[C@@H]3CC[C@H]12 2356477508 YPWXJFDRGSSQOS-RNCFUPGFSA-N 454.651 6.231 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CCC4=C(C)C(=O)CC[C@@H]4[C@H]3C(=O)C[C@]12C)C(=O)O 2356532557 OUDXVTFARFFUFV-GFAPXFEVSA-N 456.623 5.122 30 1 JKEF C=C(C)[C@@H]1C=C[C@@H]2[C@]3(C)CC[C@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)[C@]3(C)CC[C@]23C[C@]13CCC(=O)OCC 2356692865 NJHOZBBYXZBYRO-AZLAWBOBSA-N 494.716 7.199 30 1 JKEF C=C1[C@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@]43C)[C@]2(C)CC[C@H]1C(=O)O 2356713250 CGWUACFNBONANS-VJKRKPCVSA-N 472.710 6.611 30 1 JKEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2C4=C(CCC(C)(C)C4)C(=O)C[C@]23C)C1(C)C 2356773640 FDQQJDSRVSMJPR-XRKIYUABSA-N 466.706 7.593 30 1 JKEF CCOC(=O)[C@]1(O)C[C@]2(C)C(=C[C@H](O)[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@H]32)C1=O 2356802724 WJDHBVWTHMQVQC-CIMMEFCCSA-N 488.709 5.328 30 1 JKEF CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(F)c(/C(O)=N/c2ccccc2Br)c1 3023575 IXOWWJFQFXIRGE-UHFFFAOYSA-N 491.382 5.748 30 1 JKEF COc1cc(CCCCN(CCc2ccccc2)/C(S)=N/CCc2ccccc2)ccc1O 13487695 YJMKVUMKKDDYAX-UHFFFAOYSA-N 462.659 5.797 30 1 JKEF Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(C(F)(F)F)ccc1O 13555552 JWBFQYNZAQNPSO-GOSISDBHSA-N 479.285 6.934 30 1 JKEF CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)Cc2ccc(NC(=O)OC)cc2)oc1=O 28397063 ABXAONHTLXVCQW-GEWCJZPKSA-N 467.562 6.135 30 1 JKEF COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3C(F)(F)F)ccc2N2CCN(C)CC2)c(F)c1 28470807 XTGPJGFAUWYCHZ-XYOKQWHBSA-N 498.520 6.168 30 1 JKEF Cc1ccnc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCCF)cc2)c2cccc(C#N)c2)c1 28701774 ZODOKJDCKKQAKN-HFZDXXHNSA-N 489.591 5.299 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@@H](C)[C@H](/C=C/CCC(C)(C)O)CC)C[C@@H](O)C[C@@H]1O 29487894 APXQDWJEDSSICM-NTDICSMSSA-N 470.738 6.897 30 1 JKEF C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1CC[C@@H]2C(=CC[C@@H]3O[C@H](C(C)(C)O)CC[C@]32C)C1(C)C 35802546 JVKLVZYMLNTAKF-KNGWZUEQSA-N 489.744 7.881 30 1 JKEF biogenic CN1C2=C([C@H](c3ccc(Br)cc3)Oc3ccccc32)[C@H](c2ccc(C#N)cc2)n2ncnc21 45256521 LRJDBZGHSHPPKN-ZCYQVOJMSA-N 496.368 5.496 30 1 JKEF Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCCO)ccc3o2)ccc2[nH]ccc12 45318009 IWPNPNGPAZFVCZ-UHFFFAOYSA-N 451.530 5.372 30 1 JKEF N#C[C@H](c1c(F)c(F)c(F)c(F)c1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73409525 OSUBINQUPFYGCK-AWEZNQCLSA-N 475.804 5.449 30 1 JKEF N#Cc1ccc(-c2nc(NCc3ccccc3C(F)(F)F)ncc2C(=O)N2CCCCC2)cc1 82159467 WSXLLVSEVGETJC-UHFFFAOYSA-N 465.479 5.272 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]12C 96286555 VOUDTVRGPAGHGA-ZMRNCVQMSA-N 466.574 5.350 30 1 JKEF CCCCCCCCN(Cc1ccc(-c2ccccc2)cc1)Cc1ccc(/C=C/C(=O)NO)o1 96915093 CQPRXDFJGYOMTB-FMQUCBEESA-N 460.618 6.828 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(C)(=O)=O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 96927802 KJMRUEXMXSSAPN-ZTFSMFBVSA-N 466.647 5.795 30 1 JKEF CC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3/C(=N/OC(=O)c3ccc(Cl)cc3)C[C@H]21 473115000 QHXWEVXGFQSHAH-WHDUJCGCSA-N 495.063 6.628 30 1 JKEF N#Cc1cc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2cc1C(F)(F)F 587070641 XMBKRXWLRBSXIC-QGOAFFKASA-N 451.879 7.280 30 1 JKEF C#CCN(Cc1nc2ccnc(Br)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587189691 CSHKQZGSRVOBDN-UHFFFAOYSA-N 487.357 5.105 30 1 JKEF C#CCN(Cc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587191716 YCRSOGHLMHZYIL-UHFFFAOYSA-N 475.470 5.966 30 1 JKEF CCCCCCCCCCCCc1c(CC)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587365604 MLNKTSZVKJKSBB-UHFFFAOYSA-N 471.685 9.682 30 1 JKEF N#CCc1ccc([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587613837 QSVQOMYTFPHOGD-ZEQKJWHPSA-N 473.937 6.079 30 1 JKEF Cc1cc(Br)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587877156 WREDZJMAKJSLGH-UHFFFAOYSA-N 460.586 5.010 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2nc(Br)c[nH]c-2n1 587956792 BDBKIFMOQNZGMZ-MDZDMXLPSA-N 491.562 8.817 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2ccc(CCO)cc2[nH]1 587958140 AWHPYIGJJNRAJZ-KTKRTIGZSA-N 454.743 8.848 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1-c1ccc(Cl)c(Cl)c1 963199755 YUQFEVXDNBMZCB-FQLXRVMXSA-N 469.415 7.873 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1OCCCN1CCc2ccccc21 1772610062 BPZIZFSBNOIBGP-YRNVUSSQSA-N 482.407 6.730 30 1 JKEF COc1cc(Br)c(/C=C2\C[C@@H](C)CC(=C\c3nc(C)c(C)nc3C)/C2=N/O)cc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c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC 2356872563 BWZJZZWYIUAJRJ-UHFFFAOYSA-N 464.563 6.535 30 1 JKEF N#C[C@@H](C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1)c1nc2ccccc2[nH]1 4015156 BXNUQSNXSZLQAV-SFHVURJKSA-N 476.631 5.280 30 1 JKEF C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccc1-c1ccccc1 27211542 CNCXMJDABCDJPB-WVWWYIFQSA-N 460.555 5.067 30 1 JKEF Cc1cc(OC/C=C\[C@H](C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)O 28823262 WNMKKMPFRUKQOQ-HUPBUCHYSA-N 491.381 5.991 30 1 JKEF COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccccn2)c(OC)c1 29310729 XLPAUXSZQIKJOZ-DHZHZOJOSA-N 457.551 6.302 30 1 JKEF CCN(CC)CCCOc1ccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)cc1 34632116 KDXOPJLFWJBVTG-HMZBKAONSA-N 495.545 6.615 30 1 JKEF CCCCCCCCCCCCCCCCOC[C@@H](COCCCC[N+](C)(C)C)OCC 42784562 QOWYDHLTIQZRNQ-NDEPHWFRSA-N 458.792 7.392 30 1 JKEF N#Cc1ccc(N/C(=N\c2cccc(Cl)c2Cl)NCc2ccc(Cl)cc2Cl)c(O)c1 45210901 XOTJAHNURKMXSO-UHFFFAOYSA-N 480.182 6.767 30 1 JKEF CC[C@@H]1CCC(=O)CC(=O)/C=C/c2cc(OC)c(O)c3c2C=Cc2c(cc4ccccc4c2CC1)C3 85599659 HUHCXBGTOOBRTO-ZAHGZRRWSA-N 480.604 6.923 30 1 JKEF biogenic,in-vitro CNC[C@H](C)CCCCCC(=O)CC(=O)/C=C/c1cc(CCc2ccccc2)c(O)c(OC)c1 85630723 ZTWVGHOUPDZWGT-XEPMYJLFSA-N 465.634 5.534 30 1 JKEF biogenic,in-vitro COc1ccc(C(=O)/C=C/C2=C/C(=C/NC(C)(C)C)C(=O)c3ccc4c(C)cc(=O)oc4c32)cc1 102411632 HARQMXWPFZMRKI-RCUCZINOSA-N 469.537 5.401 30 1 JKEF Cc1ccc(CN2C(=O)/C(=N\NC(=S)Nc3ccc(Cl)cc3)c3cc(Cl)ccc32)cc1 103206059 OCOFQFXMRHOSOA-MEFGMAGPSA-N 469.397 5.539 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC 103874274 LTVPEQLXWVQBMQ-UNJZAIIMSA-N 468.347 5.820 30 1 JKEF Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccc(Br)cc2)nc(N)c1C#N 169327775 ZPQZFOJDNAFDPW-UHFFFAOYSA-N 496.372 5.312 30 1 JKEF CCOC(=O)[C@H]1C(CC)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 169715379 OBBMQTHIFNTZGY-IXCJQBJRSA-N 491.587 5.853 30 1 JKEF C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C 255201954 CFQGYRORPAAHOS-IOVTVBJASA-N 456.711 6.485 30 1 JKEF Cc1ccc(-n2cnnc2SCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1Cl 586966906 VTAXEZZGLKYWHQ-UHFFFAOYSA-N 459.760 5.032 30 1 JKEF Clc1ccc(NN=Cc2ccccc2Br)cc1-c1nc2ccc3c(c2[nH]1)CCCC3 586978830 JNFIPIYMPSPAOL-UHFFFAOYSA-N 479.809 6.971 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cnc(-c4cnn(C)c4)s3)[nH]c2cc1Br 587021346 ISQMCSYKTJLGNV-UHFFFAOYSA-N 488.455 6.589 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1C#N)(c1c(N)sc3c1CCC3)CC2=O 587492577 AVNFCCRDHVHFCA-HHHXNRCGSA-N 474.582 5.266 30 1 JKEF C[C@H](n1c(C#N)nc2ccccc21)[C@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3 587514016 DLUAAOOOFZQBBI-WEZXKFLESA-N 487.603 6.397 30 1 JKEF CCCCCCCCCCC1=CC(=O)C(C)=C(C)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587824640 YAUKBXFWRBFLIS-DNOBIOAJSA-N 490.501 7.694 30 1 JKEF CCCCCCCCCCCCCCCC(=O)n1nc(-c2ccccc2C(F)(F)F)cc1OC 587862475 OYVGJSBYVMTWAE-UHFFFAOYSA-N 480.615 8.699 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NCCCCc2ccccc2)cc1 587884073 FBRWFEORQIZNMV-UHFFFAOYSA-N 493.434 5.457 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc3ncccc3c2[nH]1 587958866 IVPPDCWABJVAIA-MDZDMXLPSA-N 461.738 9.861 30 1 JKEF CCCCCCCCOc1cc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2cc1Br 587962738 WVAUPRFSDJGVBC-UHFFFAOYSA-N 473.411 6.283 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587964588 DLAJUVDALMCNRX-WFUJHMHMSA-N 496.695 7.731 30 1 JKEF CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1-c1ccn(C)n1 1772621655 JFAXFDVXGAZIMW-XMMPIXPASA-N 491.473 5.208 30 1 JKEF CCN(CC)c1ccc(/C=C2\CC/C(=C\c3ccc(N(CCC(=O)O)CCC(=O)O)cc3)C2=O)cc1 1857536410 MYHUWOXTSYLMDN-BLVCXSLXSA-N 490.600 5.119 30 1 JKEF CCCCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N(C)C 1857538114 NNOGTRWGCIINCO-UHFFFAOYSA-N 494.813 9.496 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1CCCN1[S@@](=O)c1ccc(C)cc1 1857643876 ZDIPTFKWDKIXPY-YGEUTQSHSA-N 489.810 8.536 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356454784 XQRIYUSVJDZWFP-CFZVBTLFSA-N 468.722 7.998 30 1 JKEF C=C(CO)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C 2356469224 FAQBQOGZHZJYRV-MTUMYNIQSA-N 458.727 6.112 30 1 JKEF C=C(C)[C@](O)(CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(=O)O 2356536126 FQQBBMUNHBMJPB-XHMPQZBVSA-N 456.667 6.333 30 1 JKEF CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)C[C@H](O)C[C@H](C)CCC[C@H](C)CCCC(C)C 2356635343 XLRBVFNZEPOSHF-JQYIIUTOSA-N 466.706 8.128 30 1 JKEF C=C1[C@H]2CCC3=C([C@H](O)C[C@]4(C)[C@@H]([C@H](C)CC[C@H](CC)C(C)C)C[C@@H](O)[C@@]34O)[C@@]2(C)CC[C@H]1O 2356792089 JHWFNPQAVWUMPC-QQKBYWTKSA-N 474.726 5.392 30 1 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)N2CCCCC2)C[C@@]2(C(=O)OCC)CCCC=C12 95566340 LFZHPPFRTKVCSF-AMGIVPHBSA-N 460.659 5.215 30 3 JKEF CCCCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1 3190542 ACHVJVBYMBPWSD-OVSCLSOGSA-N 465.549 5.005 30 1 JKEF biogenic COc1ccc([C@@](C#N)(CCCN2CCC(NCCOc3ccccc3)CC2)C(C)C)cc1OC 13585479 WMLQWASFAKXNRB-GDLZYMKVSA-N 479.665 5.034 30 1 JKEF CCC/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1 13899303 XNRBBSJYERPMMB-MBNJSRNQSA-N 471.597 6.607 30 1 JKEF in-vivo CCO[C@H](Cc1ccc(OCC/N=C2\Nc3ccccc3Sc3ccccc32)cc1)C(=O)O 27883017 HVDSIJKSGFPIAE-JOCHJYFZSA-N 462.571 5.121 30 1 JKEF N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n(Cc2ccccc2)c1=O 28121892 NRLILYMALCBJGN-UHFFFAOYSA-N 465.767 7.062 30 1 JKEF N#Cc1cnc2sc(-c3ccc(CN4CCOCC4)cc3)cc2c1Nc1ccc2[nH]ccc2c1 29046567 XQSBXCQXEDPKOW-UHFFFAOYSA-N 465.582 5.892 30 1 JKEF C=CCNC(=S)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2C)cc1 29409263 QQXGLUFZFSSNBW-UHFFFAOYSA-N 464.447 5.554 30 1 JKEF CCCCCCCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 36757771 GTLQCBCRWKXGPA-SANMLTNESA-N 467.606 6.018 30 1 JKEF CCCCCCCCCCCCCC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCC 43274128 HUOWWONZENTRDG-QHCPKHFHSA-O 452.637 6.323 30 1 JKEF CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1 49087920 SARLJYCGRBSBIR-RPAADVPWSA-N 466.025 6.017 30 1 JKEF CCCCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)CC 49695291 RYGFQMWILVDJEQ-UHFFFAOYSA-O 478.719 8.258 30 1 JKEF Cc1cc(OCC(=O)O/N=C2\CCCCCCCCCCC(=O)O[C@@H](C)CC2)ccc1Cl 59062401 CZVJICXWHUVNRJ-DAHPUBHSSA-N 466.018 6.553 30 1 JKEF C=C1[C@H]([C@H](C)CC/C=C(/C)C(=O)O)CC[C@@]2(C)C3=C(C[C@@H]12)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 70454218 KXZSCUWAMZKCDF-CSIDTJNSSA-N 452.679 7.528 30 1 JKEF biogenic,in-vitro C=C1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@]4(C)[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]2[C@@H]1C 70455620 GNXIIFQCYHLQMO-QYEMHQFMSA-N 456.755 7.386 30 1 JKEF biogenic,in-vitro CCCOc1c(Br)cc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 73273627 UYZRPLARDADONH-KLCVKJMQSA-N 486.362 6.375 30 1 JKEF CCCCCCC[C@@H]1O[C@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C\[C@@H]3[C@H](CC[C@]2(C)O1)C3(C)C 85800812 VJQQQMJLGGRJCG-USOFTPPQSA-N 462.718 7.983 30 1 JKEF in-man CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC(=O)[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@H]32)C1(C)C 95914124 VFVDXNSOUFNGHI-ZSJDCODMSA-N 498.748 6.890 30 1 JKEF biogenic,in-vitro COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(/C)CCC[C@@H](C)C(=O)[C@@H](O)C=C(C)C)c1 100089011 HBKSTRSDLUAESY-ADSYJHODSA-N 456.623 5.806 30 1 JKEF in-vitro C=C1CC[C@H]2CC=C(C#CC#CC[C@H]3O[C@H]3CCCCCCC)O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C 100778867 YYGGQNGAVIATMP-MECXPHLLSA-N 462.718 7.983 30 1 JKEF endogenous,in-man C[C@H]1/C(=N\CCCN(C)C)c2c(nc3ccc(Cl)cc3c2O)C[C@@H]1c1ccc(Cl)cc1Cl 101469320 MQKTVSQJTRRSJU-XXJZPHQBSA-N 490.862 6.617 30 1 JKEF CCCCCCCCCCCCCCC/C(NCc1ccccc1OC)=C1/C(=O)O[C@@H](CO)C1=O 101515382 YKDAGORLJXJUPV-FXEAUDGPSA-N 487.681 6.007 30 1 JKEF CCc1ccc(/C(O)=C\C=N\c2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc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c1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C2CCCCC2)cc1OC 299838147 LNDKZKOMEMCPEA-SSEXGKCCSA-N 494.676 6.017 30 1 JKEF Cc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(O)cc4)c3C#N)cs2)cc1 473136489 RXELHDZJTGZJHX-UHFFFAOYSA-N 455.568 5.504 30 1 JKEF FC(F)(F)c1cnc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc2c1 586976909 READOGNAYJQKHG-UHFFFAOYSA-N 494.702 6.506 30 1 JKEF CCCCCCCCC[C@]1(CC(=O)N[C@H]2CCCCC2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431848 ICZCACYZGMZPHT-RZIGYZOXSA-N 469.622 5.340 30 1 JKEF CCCc1c(O)ccc2c1O[C@](c1cn(CC)nc1C)(C(F)(F)C(F)(F)C(F)(F)F)CC2=O 587463015 ULNCSJRJPAHBMU-GOSISDBHSA-N 482.396 5.563 30 1 JKEF C=CCOc1c(Br)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587676917 ITIQVBKJKQIDIZ-NSPYISDASA-N 485.191 5.548 30 1 JKEF C=CCC[C@@]1(c2ccc(Br)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587684456 WUKDZDBKQQFTFO-XCLFUZPHSA-N 453.193 6.095 30 1 JKEF CCCCCCCCCCCCCCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821537 VPHVUOKTHQIWNK-HFZDXXHNSA-N 468.539 9.035 30 1 JKEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)cc1 587921043 PZQQIJHKYSXSCZ-FVIRYLMMSA-N 486.014 5.059 30 1 JKEF COCOCC#Cc1ccc(OCc2cnc(S[C@H]3C=CCCC3)n2-c2cccnc2)cc1C 621478372 PWBJNLKSNOWOFD-SANMLTNESA-N 475.614 5.328 30 1 JKEF COc1cccc([C@]2([C@@H](CC#N)c3ccccc3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1 962647531 VVPVHMALWUWUSH-SAUDROSCSA-N 499.658 6.383 30 1 JKEF O=C1/C(=C/c2cc(Cl)ccc2O)[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2ccccc21 962768832 RPCUCGCSHUMQRE-LBXUBRODSA-N 483.873 5.215 30 1 JKEF CC1(C)CC(OC(=O)c2ccc(Cl)cc2)=C[C@@]2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963197076 XWMZMVXINPJIGC-QCENPCRXSA-N 497.038 7.219 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(Br)c(C(F)(F)F)c1 963203064 KCQCXYOABQOUIH-XZOQPEGZSA-N 471.320 6.680 30 1 JKEF CCCCCCCNC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 1857656226 VYDPZFCZWNUGNY-VWLOTQADSA-N 496.652 5.360 30 1 JKEF C[C@@H](CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1)CCc1ccccc1 2356372111 YLKPDRBSGOFOHS-VWLOTQADSA-N 486.652 7.216 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C([C@H](O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O 2356436602 SAZFHNNKAYSDKP-GYBKBNKDSA-N 484.677 5.902 30 1 JKEF CCCC(C1=C(O)C(C)=C2C(=CO[C@H](C)[C@@H]2C)C1=O)C1=C(O)C(C)=C2C(=CO[C@H](C)[C@@H]2C)C1=O 2356472143 MHUSJVQTUWEZLL-WRFANHODSA-N 466.574 5.703 30 1 JKEF CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]2[C@@H]3[C@H]([C@@]4(C)CO4)C(=O)C[C@@]3(C)CC[C@@]21C 2356490854 XYMTUOZCBZSMBK-ZMOZMTIZSA-N 454.695 6.625 30 1 JKEF CC(=O)C1=C(Oc2oc3c(c2C)C[C@@]2(C)[C@H](CCC[C@H]2C)[C@@H]3O)C[C@@H]2CCC[C@H](C)[C@]2(C)C1 2356609106 NZBIQFAHPKZEGM-IFEXJVTRSA-N 454.651 7.078 30 1 JKEF Cc1sc(C)c2[nH]c([S@@](=O)Cc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn3)nc12 13448879 VBXAKCZIQVITSV-WJOKGBTCSA-N 489.438 5.156 30 1 JKEF Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3cccc(NCCN(C)C)c3)c2)c1 28474927 HPYATVSQEZULEX-ZRDIBKRKSA-N 485.672 5.780 30 1 JKEF COc1cc(/C=C/C(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C 38430059 FSSATMWVXDXRTJ-MKICQXMISA-N 462.586 6.690 30 1 JKEF O=S(=O)(/N=C(\O)COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c12)c1cccs1 40934354 BPWBFGBNTRGBLC-UHFFFAOYSA-N 494.619 6.258 30 1 JKEF CCCCCCCCCCCCN[C@H](C)Cc1cc(OC)c(I)cc1OC 42765445 VKEWLFPUSQSYCA-LJQANCHMSA-N 489.482 6.750 30 1 JKEF CC[C@H](C)C(=O)C1=C2O[C@@H]([C@@](C)(O)CCC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(C)(C)C1=O 64373083 MIHKHHYYLFLYDS-LZBZAAENSA-N 458.639 5.663 30 1 JKEF CCCCCc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4ccc(OC)c(O)c4)c3)nn2)cc1 71340360 OHUVXBFWODHTPB-FOWTUZBSSA-N 467.569 6.277 30 1 JKEF CCCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=N)NC)c(O)c(OC)c1 85597089 MXDKUZVAOUWFPS-VSRDTVRMSA-N 497.636 5.178 30 1 JKEF biogenic,in-vitro N#Cc1cc(-c2ccoc2)c2ccc(CSc3cc(F)cc([C@@]4(O)C[C@@H]5CO[C@@H](C4)O5)c3)cc2n1 100815754 FXSPILWMRXGSEP-SACAOSOOSA-N 488.540 5.521 30 1 JKEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 104084798 INDFFNKRCRCZOV-MATQAOQPSA-N 481.570 5.258 30 1 JKEF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)[C@@H]2CC[C@@H](C)C(=O)O2)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21 169543045 INZKQBNBXNYQRQ-MSBZQPHLSA-N 470.650 5.654 30 1 JKEF CCCCCCCCCCCCCC[C@@H](C)CCCCCCCCCCC[C@@H](C)CCCC 169622715 GLCOFACRHCSXIY-JHOUSYSJSA-N 464.907 12.831 30 1 JKEF C=C1CC[C@@H]2OC(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(O)[C@@H](C)CC[C@H]2OC(C)(C)C(=O)CC[C@]21C 238734196 IFCHJVPYNAHAND-DJTHMTQTSA-N 488.709 5.960 30 1 JKEF C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@H](O)[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 257398940 CQYNGKPLHGNVHC-CCXKLTQWSA-N 472.710 6.060 30 1 JKEF CCNCC1=C(C(=O)OCC)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 299858308 DPLIWYSJVDOYHZ-VWLOTQADSA-N 458.602 5.110 30 1 JKEF CCCCCCCCOc1cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1Br 586883332 AZJQCUYOWQQVIL-RXFWQSSRSA-N 467.451 7.436 30 1 JKEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c3ccccc3c3ccccc3c2[nH]1 587088957 GSNDBUGXLYISOU-UHFFFAOYSA-N 462.296 5.952 30 1 JKEF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587114002 TVWFNXUMHVOSOQ-INIZCTEOSA-N 466.332 5.030 30 1 JKEF C=CCC[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587549747 XZONWZAPTBVLEV-QPPBQGQZSA-N 451.316 5.978 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H]2C=C(NOC3CCC3)C2)c1 587881982 IJVRULIRJHEROT-FQEVSTJZSA-N 455.385 5.149 30 1 JKEF CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2ccc(Br)c(O)c2[nH]1 587962703 IYRXYNXSUWVNJI-NDIHOMSCSA-N 487.482 6.968 30 1 JKEF COc1ccc(-c2nn(CCC#N)cc2[C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1 963208212 SADDNHUEIQYABZ-JDXGNMNLSA-N 473.580 5.685 30 1 JKEF CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccccc1CC[C@@H]2c1ccc([N+](=O)[O-])c(C#N)c1 963226192 GWFYOTLDLKYMMF-LEFTWQHSSA-N 451.570 6.097 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1nn(-c2ccc(C#N)cc2)cc1CO 1772626228 QXWNNKXCJOHIHG-SUAVODKESA-N 469.629 5.553 30 1 JKEF N#Cc1cccc(OC(=O)N2CCC(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1 1857539524 MBFIJHZHYJVGLC-UHFFFAOYSA-N 465.380 6.908 30 1 JKEF N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3ccccc3)c2)ccc2nc(NC(=O)C3CC3)sc12 1857585169 OEUWXFFVMKKUCK-UHFFFAOYSA-N 486.528 5.629 30 1 JKEF O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O)c1c(F)cccc1Cl 1857595586 LVTLZNKOOJDAKJ-UHFFFAOYSA-N 493.762 7.267 30 1 JKEF CCCCCCC[C@@H](SCCC(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 1857610157 IXJKSQSDARCOAV-MCNBOAGUSA-N 462.656 6.811 30 1 JKEF COCC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1 1857649023 OKIMKKQDISEGGT-UHFFFAOYSA-N 453.926 5.804 30 1 JKEF CCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2OC)n1 1857655001 UBQHHUORECSEBR-UHFFFAOYSA-N 494.551 5.173 30 1 JKEF COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCCCCN1CCCCC1 1857743772 ZXNZWXWTGKDQCQ-NTUHNPAUSA-N 472.423 5.999 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)CC[C@@]45C[C@]35CC[C@@]21C)C(C)C 2356294093 NWOZEWATINRNJU-RYDYOGEHSA-N 496.820 9.232 30 1 JKEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=C(O)C(=O)[C@@H]3c3ccoc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c1ccc(C2=CC[C@@H](N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 28650271 OKAMPOAKKCFXPX-LJQANCHMSA-N 473.017 5.978 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)c(C)c1 28897745 XATXRHADIZNQEX-QGZVFWFLSA-N 469.516 6.172 30 1 JKEF CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COCCCCCC[N+](C)(C)C)O1 38157462 BIGGYKUNDXTXTN-XZWHSSHBSA-N 484.830 8.273 30 1 JKEF CCCCCCCCCCC(=O)C(=O)N[C@@H](CCC(=O)OC)COC(=O)NCCCCCCCC 43587305 OFQYTSBOFWIHTA-QHCPKHFHSA-N 498.705 5.611 30 1 JKEF CC1=C(CC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O 44136243 XOQNYHSBHIIJMQ-GVAUOCQISA-N 452.723 9.238 30 1 JKEF in-man CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]24C)[C@H]3C1 66136222 WBMXMSJTGDKFQT-ZVHLRNRISA-N 470.694 5.896 30 1 JKEF O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1 84615873 DZZSXKIEOORMLQ-QOMWVZHYSA-N 473.493 5.119 30 1 JKEF Cc1[nH]c2ccccc2c1C1=C(Cl)C(=O)C(c2c(-c3ccccc3)[nH]c3ccccc23)=C(Cl)C1=O 84653505 NRRZKUAITYOMJR-UHFFFAOYSA-N 497.381 7.376 30 1 JKEF CCCCCCCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C(C)C)cc1 95583157 GSDSQJWOOMJBEH-UHFFFAOYSA-N 458.712 6.818 30 1 JKEF COCCOc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 96176511 MEAGAHSLPQHFDP-DEOSSOPVSA-N 474.557 5.222 30 1 JKEF COc1ccc([C@H](C2=C(C)C(=O)c3ccccc3C2=O)c2ccc(C(C)C)cc(=O)c2O)cc1 100766655 VCPFNERIPDUIQD-SANMLTNESA-N 454.522 5.412 30 1 JKEF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2/C(O)=N/c2cccc(F)c2)ccc1O 103920174 QCAGLBWIWZQZBV-HSZRJFAPSA-N 450.510 6.272 30 1 JKEF COC(=O)[C@@]1(C)/C(=N/O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C 114093048 MFVDWZFBAFIACX-IJDCIKRISA-N 497.720 6.826 30 1 JKEF CC(=O)/C=C/C(=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C 136767583 LZZDDKOYYZTLIC-QTRRXLPASA-N 450.619 5.920 30 1 JKEF C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@@]23CC[C@H](O)[C@@](C)(CC[C@@H]4[C@@H]2CC4(C)C)C3)c1 143907616 WDXDAODECHOTPZ-SGIHMVHMSA-N 486.696 7.641 30 1 JKEF CSc1ccc(C(=O)OCC[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)cc1 169331387 IQIUMRRNNDYJMD-KDBCGZSDSA-N 496.669 5.880 30 1 JKEF CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]21 255256844 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CCCCCCCCC[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922513 KARUGQYENQHGPQ-BHBYDHKZSA-N 488.628 6.563 30 1 JKEF CC(C)Sc1sc([C@@]2(c3ccccc3)c3cccc(Br)c3CCN2C)c(N)c1C#N 963269087 FQDMHHXEJXVFEZ-XMMPIXPASA-N 498.515 6.245 30 1 JKEF Cc1cccc2c1[C@@](C[C@@H](C)C#N)(c1ccccc1F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963842242 WFFRNLRHTOQOLD-IQLKFUDHSA-N 466.553 5.564 30 1 JKEF CCOc1ccc2c(c1)Oc1cc(O)ccc1[C@@]21c2ccccc2C(=O)N1/N=C/c1ccc(Cl)cc1 1772642938 ZWWFCGKXLWIKLM-OXFWTPGRSA-N 496.950 6.332 30 1 JKEF CCCn1c(/C=C/C=C/C(=O)/C=C/C=C/c2nc3ccccc3n2CCC)nc2ccccc21 1857550030 URAVAAFCHIWKFN-MKXSJUGRSA-N 450.586 6.614 30 1 JKEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)N3CCCCC3)c2)cc1 1857588190 AHCPYFSTTDHBHR-FOCLMDBBSA-N 460.537 5.054 30 1 JKEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(NC(=O)c3cccs3)c2)cc1 1857603099 OJQUPKQYUBKARO-CCEZHUSRSA-N 474.545 5.742 30 1 JKEF CC#C[C@@H](Cc1nn[nH]n1)c1ccc(OCc2ccc3sc(C#N)c(-c4ccccc4C)c3c2)cc1 1857645839 HQGBBRVQPZLNPS-QFIPXVFZSA-N 489.604 6.190 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 2356488834 AZWJSKVIQRXVAO-LSVJFUIDSA-N 468.766 8.762 30 1 JKEF C=C1CCC(=C(C)C)[C@@H]2[C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](CC(C)C)[C@@]3(C)CC[C@]12O 2356631707 LLCSUGKJCVVJBS-WPEKGUERSA-N 468.590 5.447 30 1 JKEF C=C(C)[C@H](O)[C@@H]1C[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]23C)[C@@H](OC)O1 2356654147 OXVFHOLNIYZIRR-IABSRHAKSA-N 484.721 6.475 30 1 JKEF COC(=O)[C@]1(C)CC[C@H]2[C@H](C1)[C@@]1(C)CC[C@@]3(C)C4=CC(=O)C(O)=C(C)C4=CC(=O)[C@H]3[C@@]1(C)C[C@H]2C 2356687845 CNSWVPJRDQTJHB-YGTZZBQKSA-N 480.645 5.901 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(C(=O)OC)cc(OC(C)=O)c1OC(C)=O 2356698967 YBCLBOXMSYZSLC-KENKZBQHSA-N 456.579 5.665 30 1 JKEF C=C1C[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@H](O)[C@]3(C)C(=O)O)C1=C(C)C=CC=C(C)C=CC=C(C)C 2356790837 GBPYGULPWBTOOW-KLXLHBEOSA-N 464.690 7.572 30 1 JKEF C[C@@H](COc1cc(F)cc(C#N)c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198905907 QRNODYDHRBRQNM-JOCHJYFZSA-N 458.577 5.360 30 3 JKEF NC(=O)N=C(N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 5840111 NDVUJAHUDSCWNK-UHFFFAOYSA-N 462.597 5.826 30 1 JKEF O=C(/C=C/c1ccc(/C=C/c2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nnn[nH]2)ccc1O 13761576 VLPMDPRPICKPJS-LRPJOWSMSA-N 479.927 5.840 30 1 JKEF CCOc1cccc(-c2cc(C#N)ccc2CN(C)Cc2cncn2Cc2ccc(C#N)cc2)c1 28386879 DGTSSSGHGKXRIS-UHFFFAOYSA-N 461.569 5.372 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 44405868 JHLFBTHILYSMRW-HIZNAZLYSA-N 458.727 5.968 30 1 JKEF CCCCCCCN(CCCCCCC)C[C@H](O)c1c2ccccc2c(Cl)c2ccccc12 59816840 ZTIABOXMEYUPHO-NDEPHWFRSA-N 468.125 8.923 30 1 JKEF CC[C@@H]1O[C@@]1(C)[C@H](O)[C@@H](C)/C=C(C)\C=C(/C)C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 83923680 RDVHGPVURVNPKD-WVKPJPPMSA-N 459.627 5.449 30 1 JKEF in-vitro CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCC 85831301 QNOXEINYPHZJBN-FIRIVFDPSA-N 468.851 10.281 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCC 85974320 KEXVEKKEEPRUMX-SAIUNTKASA-N 496.905 11.061 30 1 JKEF endogenous,in-man CC1(C)C[C@@H](O)[C@@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]43C)[C@H]2C1 86029065 FAIBWMGLHJMWQD-PRLZVFJUSA-N 456.711 6.319 30 1 JKEF in-man CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1 101925919 HIPIBAXPUHLCRP-PPKWZFRFSA-N 463.530 5.087 30 1 JKEF CCCCCCCCN(Cc1c2ccccc2c(Cl)c2ccccc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endogenous,in-man N#Cc1cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1C(F)(F)F 586961074 PBVUJPHJNABYBR-WVFSVQOHSA-N 474.508 5.148 30 1 JKEF N#Cc1ccccc1[C@]1(c2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330609 ODBOQBFUFXDYNU-SHQCIBLASA-N 470.887 5.754 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCc3ccccc3C#N)c2)N1 587735339 VUDOEORGOZARSU-MYYSRTQBSA-N 451.339 5.662 30 1 JKEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c(Br)c1N 587877107 UNODLOBRWWWGMH-UHFFFAOYSA-N 460.586 5.010 30 1 JKEF CCN(c1ccc(-c2csc(-c3ccc(OCC(C)C)c(C#N)c3)n2)cc1)S(C)(=O)=O 587923043 LGKYDQYYFNOPAV-UHFFFAOYSA-N 455.605 5.169 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CC(=O)c1ccc2c(c1)OCO2)C(F)F 963197996 UPDJXXDAUDOKQK-CUNXSJBXSA-N 460.480 5.272 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)NO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 1857563066 UKUKFHNVECGVHC-SUXCAEKLSA-N 493.736 6.586 30 1 JKEF COc1ccc(/C=C/C(=O)c2ccc(OCc3ccc(Br)cc3)cc2)cc1OC 1857616542 VSUBGUPFJVMOMI-WLRTZDKTSA-N 453.332 5.941 30 1 JKEF CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2ccccc2)c1C#N 1857759740 LNTRAARWVOOPIU-CZPWOLMQSA-N 496.695 7.426 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)OC)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCC(=O)OC 2356586208 POJZWKTYYJLKDA-SHAJGPQGSA-N 498.748 7.815 30 1 JKEF C=C(C)[C@@H](O)CCC(C)=CCCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 2356587160 ARHJSXAQFYRZKD-CVDCTZTESA-N 468.546 5.115 30 1 JKEF C#CC=CCCCCCCCCCCC=CCCCCCCC[C@H](O)[C@@H](O)[C@@H](O)C#CC#CCO 2356588120 JGOAHEYAROHLQK-RWSKJCERSA-N 484.721 5.446 30 1 JKEF COC(=O)[C@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356611992 QVTNHGHXAGBGOD-MHUHUWKGSA-N 498.704 6.087 30 1 JKEF O=C(Nc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1)c1cc2ccccc2[nH]1 3926190 ZCFROPHJNRPKBN-FZYZMVIOSA-N 498.542 5.395 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1 14090056 FUWJZPWOVMFBAM-VMPREFPWSA-N 480.823 8.499 30 1 JKEF N#CC1(CCCN2CCC(C(=O)O)(c3ccccc3)CC2)c2ccccc2Cc2ccccc21 27525465 OKVTVSFMYPXERX-UHFFFAOYSA-N 450.582 5.299 30 1 JKEF C#C[C@@H](O)/C=C/CCCCCC#CC/C=C\CCCCCCCCCCC/C=C\C#CC(=O)O 33955772 ACNZSZPAYNDIRJ-ORPZITIBSA-N 464.690 7.372 30 1 JKEF CCCCCCCCCCn1cc2c(n1)Nc1ccc(Cl)cc1N=C2N1CCN(C)CC1 36093060 TZKQJTIXILVLND-UHFFFAOYSA-N 457.066 6.060 30 1 JKEF CCCCCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1 43574661 QAFXUZCLUJDRBE-BDYUSTAISA-N 475.743 6.556 30 1 JKEF O=C(/C(=C/c1ccc(Br)cc1)SCc1ccccc1Cl)c1ccc(Cl)cc1 64499322 ZLXFGYONZMCHMB-BKUYFWCQSA-N 478.238 7.913 30 1 JKEF C=C1C2=C(CCCC2)C(=O)C(O[C@]2(CCC(C)C)C(=O)C(=O)C3=C(CCCC3)C2=O)=C1CCC(C)C 66076652 QOOFFZTYUAIZLG-HKBQPEDESA-N 492.656 6.469 30 1 JKEF COCCOc1ncccc1[C@H]1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2cccs2)cc1 96176507 XNQIRLUKGHHRNN-QFIPXVFZSA-N 492.597 5.351 30 1 JKEF CCCn1cc([C@H]2CC[C@@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21 101180818 MCPMBLGHBQTMIY-RQNOJGIXSA-N 465.645 6.253 30 1 JKEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccc(OCCCn3ccnc3)c1)C2=O 118921534 ROHZDDWWOUFWCK-WMEBYZSTSA-N 498.667 6.447 30 1 JKEF CC[C@H](C1=C(O)O[C@@H]2CCCCCC[C@H]2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 253646333 NEYMAXZOVOFCAA-RBZQAINGSA-N 494.613 5.561 30 1 JKEF CC1=C[C@H]2[C@H](C(C)C)C[C@H]1[C@@H]1C(=O)N(N3CCCCS/C3=N\c3ccc(F)cc3)C(=O)[C@H]12 253684957 UMGKGJUPDLPFRP-VEENZVKQSA-N 455.599 5.027 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)/C=N/O)CC[C@]43C)[C@@H]12 299848460 GFMFBDGDRLFHNQ-BZGSJMOESA-N 482.709 7.308 30 1 JKEF FC(F)(F)Oc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CC2CCCC2)cc1 587626226 ROVQXKKGSDGMGE-UHFFFAOYSA-N 495.385 8.504 30 1 JKEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2cccc(Cl)c2)N1 587694799 AIXGASFRHXICPM-DMZKTXOQSA-N 473.777 5.642 30 1 JKEF 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29556602 GVBSSRXXSNSBIG-QGZVFWFLSA-N 480.178 7.222 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCCCC[n+]2ccsc2)C1 38157489 PRUVSTOYDUIQNL-KYJUHHDHSA-N 494.850 8.889 30 1 JKEF Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 40933958 SCWHRLVRDTZVDK-XMMPIXPASA-N 472.980 5.488 30 1 JKEF CCCCCCCCCCCCCCCCNCCCNCCCNCCCNCCCN 44404520 YBTKUHGIXRDNOJ-UHFFFAOYSA-N 469.847 5.345 30 1 JKEF CCCCCCCCCCCNC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 49762594 UVMDTAATHCSZLS-UHFFFAOYSA-N 479.448 7.865 30 1 JKEF O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccc(F)cc4)cc3)C2=O)cc1 72177132 NWNDQDBIKWEMBO-DTAINRSBSA-N 487.508 5.657 30 1 JKEF N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c2nc(O)c3c(-c4ccccc4)csc3n2c1=N 84602075 SNMDCFFDCIUIQW-UHFFFAOYSA-N 453.914 5.465 30 1 JKEF CC(C)C1=C[C+](CCOc2cc(CCc3c[c-](CO)c(CCCCCCCN)[o+]3)ccc2O)N=C1 85624399 KABQELPNCJETHB-UHFFFAOYSA-O 481.657 5.682 30 1 JKEF biogenic,in-vitro N#Cc1ccccc1-c1ccc(CSc2nc(SCc3ccc(F)cc3)nc3ccccc23)cc1 95601434 TYFUYKLAIDPONX-UHFFFAOYSA-N 493.632 7.892 30 1 JKEF CC(C)[C@@H](C(=O)OC1CSC(C#N)(c2ccc(Cl)cc2)SC1)c1ccc(Cl)cc1 103166812 JPUBYHXSEQFYCY-SNCIUUNGSA-N 466.455 6.501 30 1 JKEF CCCCCCCCCCCCCCCCCCCC[C@H](C)CCCCCCCCCC 111340190 WQADHJCGDFMXOQ-JGCGQSQUSA-N 450.880 12.585 30 1 JKEF N#Cc1cccc(-c2ccc3c(c2)nn2cc(-c4ccccc4)c(-c4ccc(C5(N)CCC5)cc4)nc32)c1 143432170 HKQRPNIRZQECPA-UHFFFAOYSA-N 491.598 7.093 30 1 JKEF CCCCCCCCCCCOCC[C@H]1[C@@H]2OC(C)(C)O[C@H]2O[C@H]1[C@@H](C)OCCN1CCCC1 195480989 VMTBRZJXPPDZHJ-IONQDRQYSA-N 483.734 5.917 30 1 JKEF N#C[C@H](c1ccnc(O[C@H](CN2CCCCC2)c2ccccc2)n1)c1nc2ccccc2s1 204086489 WOADMXRMAGAQHC-NFBKMPQASA-N 455.587 5.348 30 1 JKEF C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(Cl)[S@](=O)Cc1ccccc1 253917034 CGMUPAJSFKMBRI-KJQYLJOSSA-N 457.035 5.357 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C(=O)OC)[C@H](CC[C@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255226824 LLYBGTUXMYGPLE-ATIYMHQGSA-N 482.705 6.746 30 1 JKEF CCCC[C@H](Oc1cc(O)c(C(=O)O)cc1C#Cc1ccsc1)C(=O)NC1CCCCCCC1 299851083 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CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(C)c(Cl)cc2[nH]1 587957126 HHFYKHFKVPJMGY-KHPPLWFESA-N 459.162 10.275 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc(Cl)c(F)cc2[nH]1 587959632 MPWARMHVPMNVQR-KTKRTIGZSA-N 463.125 10.106 30 1 JKEF COc1ccc2c(c1)[C@@](CC#N)(c1c(C)c(CCc3ccncc3)n3ccccc13)N(C(C)C)CC2 962085907 BWZDWBRPLLRQGT-HKBQPEDESA-N 478.640 5.860 30 1 JKEF CCCCCCC[C@@]1(c2ccc(-c3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962969371 DYWAFOSZQFFJBE-IRPSRAIASA-N 498.013 7.488 30 1 JKEF C[C@@]1(c2cc(Br)c(F)cc2F)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963185373 FDTVLKNCSXAOFR-ZEQRLZLVSA-N 453.330 6.114 30 1 JKEF C=C(CCCC(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 1772609069 YMBWSPSJHPIYLE-VAGSCCGESA-N 460.743 6.501 30 1 JKEF CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CCC1)[C@@H]2c1cc2ccccc2n1Cc1ccccc1 1857761075 XFYOFGZNCQIKDF-MHZLTWQESA-N 451.566 6.454 30 1 JKEF CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C1=C2O[C@H](C(C)(C)O)C1 2356337588 XSFFQFMTHMLFBL-NEEFNMDNSA-N 498.704 6.299 30 1 JKEF C=C(C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@](C)(C(=O)O)[C@@H]1CC3)C(C)C 2356565551 ZZFKHLIWGPVHIE-SKQJETIOSA-N 456.711 7.400 30 1 JKEF COC(=O)CC1=C[C@@H](O)[C@@H](CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CC1=O 2356614240 MENMOQUCYNYTBV-AHKZPQOWSA-N 456.667 6.962 30 1 JKEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O[C@H](CO)COC(=O)C(C)=CC 2356615677 KZFNEPWJRDGYJJ-ZVGHWSQOSA-N 462.671 6.005 30 1 JKEF C=C1[C@H]2CC=C3[C@H](CC[C@]4(C)[C@H]([C@H](CCC=C(C)C)C(=O)O)CC[C@]34C)[C@]2(C)CC[C@H]1C(=O)OC 2356723518 LULGZZLPONLNRH-ZICASZKNSA-N 482.705 7.358 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)CC4=CCN=C4)C3)C[C@H](CCO)[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356865980 WDMMLSXPBZJYJM-BZLCZMHQSA-N 451.695 5.986 30 1 JKEF COc1ccc([C@@H]2CC(=O)C(c3cc(OC)c(OC)c(OC)c3)=CN2Cc2ccccc2)cc1 199717075 FMDGSSJIDMHJNQ-DEOSSOPVSA-N 459.542 5.278 30 3 JKEF CCCCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 3190540 ACHVJVBYMBPWSD-OGKDHEGQSA-N 465.549 5.005 30 1 JKEF biogenic CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCCC[n+]2ccsc2)C1 14090051 FUWJZPWOVMFBAM-URLMMPGGSA-N 480.823 8.499 30 1 JKEF CCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)C(C)=O)cc1 14263517 FPAHXENUHUEFAF-UHFFFAOYSA-N 481.745 7.623 30 1 JKEF CS(=O)(=O)c1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc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c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 84616382 IAEAYBSXYIOILF-UHFFFAOYSA-N 481.084 6.785 30 1 JKEF C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OCC)c2c1O[C@H](c1ccc(O)cc1OCC)CC2=O 85644900 CVGRFFGIVPHZCP-SIBVEZHUSA-N 480.601 6.693 30 1 JKEF biogenic,in-vitro CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC1=CC[C@@H]2CC/C(C)=C3/CC(C)(C)[C@@H]3CC[C@]2(C)O1 85800794 UZINSQVBXBQDEQ-MQGFMYPUSA-N 462.718 8.127 30 1 JKEF endogenous,in-man N#Cc1ccc(COC[C@H]2[C@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@@H]2C/C=C/CCCC(=O)O)cc1 100757025 JLXPONKBTPMMNI-OPUSDTHRSA-N 463.549 5.388 30 1 JKEF CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccc(C)cc2c1=O 103542927 GQJJJNOMHKKVHB-CFXYGRTFSA-N 489.955 6.130 30 1 JKEF O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)COc1cc(Cl)c(Cl)cc1-2 116871164 KOZBTIDUIKQFSM-QRVIBDJDSA-N 479.301 5.013 30 1 JKEF CCCCn1c(=O)c2ccc(C(F)(F)F)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 169337116 CNIHDOCBBKKKMP-UHFFFAOYSA-N 485.346 6.286 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC=[S@](N)(=O)c4ccccc4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O 169719996 LBIGDGSFZNAQAP-UTQAZRKBSA-N 481.702 5.093 30 1 JKEF CCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(O)c1 299865827 URENLINVWYHUHI-AREMUKBSSA-N 488.738 7.210 30 1 JKEF Cc1cccc(-c2nc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)ncc2C(=O)N(CCC#N)CCC#N)c1 299879513 KUIFEQRCHBKKNE-HFGNEKBZSA-N 470.621 5.204 30 1 JKEF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(C#N)cc(Br)c3[nH]2)c1C 587165834 LSSSQRIPSVCUMN-UHFFFAOYSA-N 495.352 5.533 30 1 JKEF Cc1cc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1CC(F)(F)F 587330756 OZQLEIQIRAKMHU-ISKFKSNPSA-N 472.438 5.680 30 1 JKEF CCCCCCCCCCCCCC[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350519 DYNLNMRQFDTTPS-YOZPONIGSA-N 494.691 9.130 30 1 JKEF O=C1C[C@](c2ccc(F)cc2)(c2ccc(C#Cc3ccccc3)cc2)Oc2c1ccc1c2CCCC1 587510065 USCKVDMBRFINDO-MGBGTMOVSA-N 472.559 7.013 30 1 JKEF COc1ccc(Cl)cc1C#CCc1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 587897967 CCEPKUWFJXPSNU-UHFFFAOYSA-N 471.981 6.619 30 1 JKEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1 587904117 BSFCELXVULYMQZ-UHFFFAOYSA-N 473.963 6.934 30 1 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5.188 30 1 JKEF C=C(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@H](CCC(=O)C4(C)C)[C@@]3(CC)CC[C@]12C 2356588742 FGNWCYYZFNFGTP-NLBGHUQRSA-N 454.783 9.259 30 1 JKEF C=C(C)[C@H](O)[C@@H]1C[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)[C@H](OC)O1 2356654146 OXVFHOLNIYZIRR-CVUQNLHISA-N 484.721 6.475 30 1 JKEF CC(C=CC=C(C)C(=O)O)=CC=CC(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 2356704773 IIPLLKSCMYHUOP-FCLIQBFMSA-N 464.646 6.793 30 1 JKEF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3)C(=O)O 2356742381 OYIAJMJBKJAEIE-IBVLTRQVSA-N 468.678 6.931 30 1 JKEF C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@@H]6OC(C)(C)OC[C@]6(O)[C@@H]5CC[C@]43C)[C@@H]2C1 2356751427 FKAYNRSZPIPSRC-DFQMHKKMSA-N 498.704 6.259 30 1 JKEF CC(C)=CCC[C@H](C)[C@H]1CC[C@@]23C(=O)O[C@@]4(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]1O[C@@]143 2356753409 ULZHQBWERNNIDK-PBZRWQPESA-N 468.678 6.414 30 1 JKEF 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C=C1C=C2[C@@]3(CC[C@H](C[C@H](CO)Cc4ccccc4)C3)CC[C@H](C3CCCCC3)[C@@]2(C)[C@H]2[C@@H]1C2(C)C 85545179 RYHJGKNGEHUYEI-GQQTVKQBSA-N 486.784 8.779 30 1 JKEF biogenic,in-vitro C=C(C)[C@H]1CC[C@@H]2[C@]3(C)CC[C@@H]([C@@H](C)CC/C=C(/C)C(=O)OC)[C@@]3(C)CC[C@@]23C[C@@]13CCC(=O)O 85851455 IVXMRCQSVUIHRC-OJNFGPGCSA-N 484.721 7.582 30 1 JKEF in-man Cc1cc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(C)C)cc2)cs1 96176725 GMYCITKIKFPPIC-MHZLTWQESA-N 489.637 7.026 30 1 JKEF CCCCCCCCCCCCCCOc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 98083010 LUSCQKSXJRTYJG-HHHXNRCGSA-N 471.632 8.563 30 1 JKEF CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(=O)O)c1 98208128 DMCLNIZKWQGPTM-UHFFFAOYSA-N 451.426 7.179 30 1 JKEF in-vitro CO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1 101925916 HIPIBAXPUHLCRP-MLIUOJKWSA-N 463.530 5.087 30 1 JKEF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 136380118 ILTQYWVUOPDTOL-TWLCDQMJSA-N 470.694 6.413 30 1 JKEF CCOC(=O)[C@@H]1C(CC)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1 169715380 OBBMQTHIFNTZGY-XCZPVHLTSA-N 491.587 5.853 30 1 JKEF CCCCCCCCCCO[C@@H]1[C@@H]([C@@H](C)OCCCN(C)C)O[C@@H]2OC3(CCCCC3)O[C@@H]21 195498803 TWXQPKNAFFNJQA-ZFXZZAOISA-N 469.707 5.670 30 1 JKEF CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CC[C@H](O)CC3=O)C(=O)CC[C@@]21C 238735276 NICNBSMUFQSZGO-GYEGGHLLSA-N 460.655 5.432 30 1 JKEF Cc1ccccc1C[S@](=O)[C@@]1(Cl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 253837788 DEKIFCQBXMDCGS-OVMZZNCJSA-N 471.062 5.666 30 1 JKEF C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCC(=O)O 257429752 GVBMRRFNKPJHKN-LQQBABIVSA-N 470.694 7.638 30 1 JKEF endogenous,in-man COc1ccc(-c2nnc(-c3ccc4nc(-c5coc(C#Cc6ccccc6)c5)[nH]c4c3)o2)cc1 586901445 KSXQCROMLDPCPE-UHFFFAOYSA-N 458.477 5.948 30 1 JKEF CCCCCCCCOc1cc2nc(-c3ccc(Br)cc3F)[nH]c2cc1Br 587143022 SGIFIPZTNPIYPO-UHFFFAOYSA-N 498.234 7.633 30 1 JKEF 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466.659 6.142 30 1 JKEF CC(C)[C@]1(C)CC[C@@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C(O)=C[C@]5(C)C4=CC[C@]23C)CO1 255203468 CRZPEUYPBCXQQB-HHIXCDBUSA-N 468.722 7.664 30 1 JKEF Cc1cc(-c2nc3c(Br)cc(C#N)cc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587059351 QCOFPZHUCFICCS-UHFFFAOYSA-N 491.780 5.927 30 1 JKEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 587231026 QEFJZZXIUHBASI-UHFFFAOYSA-N 472.268 5.890 30 1 JKEF N#CC[C@]1(c2ccc(Br)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328233 BLYMEQVEEFDKGH-JTHBVZDNSA-N 470.269 5.601 30 1 JKEF CCCCCCC[C@@H]1Nc2ccccc2C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344117 FRBMTKSKDGHHAT-VWYPKUQYSA-N 487.571 6.667 30 1 JKEF C=CCOc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540368 NWVCGTMZORKEDR-REWPJTCUSA-N 453.288 5.422 30 1 JKEF C[C@]1(c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576066 FJJJKZURXRVQIW-ABYGYWHVSA-N 476.488 5.393 30 1 JKEF 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6.063 30 1 JKEF C=C1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3 238742678 AMFHWGGSQTVPJL-KITXCXISSA-N 462.630 6.364 30 1 JKEF C/C(=C/C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 255272962 VHBAGJSLBGJYBT-JQLNTIFCSA-N 468.678 6.787 30 1 JKEF C=C[C@@H](c1ccc(OC)c(OC)c1)c1c(OC)cc(OC)c2c(=O)cc(-c3ccccc3)oc12 299823360 UXJZBKRQMUBFMP-IBGZPJMESA-N 458.510 5.812 30 1 JKEF CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCc1ccccc1 299849720 TZKWMTMTLCGDLP-WKZHCMPMSA-N 492.656 5.241 30 1 JKEF O=C(NO)[C@H](c1ccccc1)c1c(-c2ccc3ccccc3c2)n(Cc2ccccc2)c2ccccc12 299865993 VANSONOWPRVKHL-SSEXGKCCSA-N 482.583 7.147 30 1 JKEF C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(Cc4ccc(OC)c(OC)c4)Cc4ccco4)[C@H]3C[C@H]12 504796367 ZMOGVWVUKQZPKM-JPFQNBTMSA-N 479.617 5.613 30 1 JKEF biogenic FC(F)(F)c1c(Br)ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090454 VEDCDXHHRHMYGI-UHFFFAOYSA-N 483.050 6.269 30 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7.249 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4cc[nH]c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30 1 JKEF C=CCc1cc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c(OC)cc1O 1857560932 FSGSSYSCYOBPIC-NTEUORMPSA-N 493.353 6.007 30 1 JKEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)[C@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C 1857598133 IEWHEHWXBLPFER-QQBOUCDKSA-N 454.607 6.213 30 1 JKEF CCC[C@@H](C=CC=CC=CC#CC#CCCCOCOCc1ccccc1)OCOCc1ccccc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COC(=O)c1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c(F)c1Nc1ccccc1 587231054 RHGGNYONWXWOIB-UHFFFAOYSA-N 492.514 5.778 30 1 JKEF CCCCOC1=C(OCCCC)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587352268 WDFUHOBPVJFGQP-HFZDXXHNSA-N 454.494 5.057 30 1 JKEF CSc1sc(C#N)c2c1[C@]1(CC(C)(C)C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587374693 LEDVPZCDDINDFE-HFZDXXHNSA-N 479.598 6.413 30 1 JKEF Cc1cc(N)c2c(c1)C(=O)C[C@](CO)([C@@H]1CC[C@H]3[C@]1(C)CC[C@H]1[C@@]4(C)CCC(=O)C=C4CC[C@]31C)O2 587405991 ZUBXDLLSOSSSSC-UFMNMICVSA-N 491.672 5.812 30 1 JKEF CCCCCCCCCCCCC[C@@]1(c2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587488637 JLRHDWDUHWOERA-HKBQPEDESA-N 464.690 8.907 30 1 JKEF CCCCCCCCCCc1c(-c2ccc3cc(N(C)C)ccc3c2)[nH]c2c(C(=O)O)cccc12 587638456 QCBNWBCTEDJERK-UHFFFAOYSA-N 470.657 8.436 30 1 JKEF CCCCCCCCCCc1c(-c2ccc3cc(N(C)C)ccc3c2)[nH]c2ccc([C@@H](C)CC)cc12 587643006 QNVCFSCPDZINGE-VWLOTQADSA-N 482.756 10.251 30 1 JKEF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)c3cccs3)c2c1 587648806 BDCLKUZKLVUYOF-UHFFFAOYSA-N 473.391 5.153 30 1 JKEF C#CCOc1c(Cl)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587675807 CXMYCHSDRGPTKO-XTZNXHDOSA-N 487.594 5.640 30 1 JKEF CC[C@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587709686 CEMCCDTXTSOLTC-XTZNXHDOSA-N 484.253 6.814 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(C(F)(F)F)ccc2N)(C(F)(F)F)N1 587710956 IBYWHVHOUJCMDN-VPTHRUTESA-N 471.214 5.529 30 1 JKEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1/C=C\C(=O)c1ccc(O)cc1 587883104 WKKVESICOUNZAI-WQLSENKSSA-N 494.374 5.314 30 1 JKEF CC(=O)[C@]1([C@@]2(C)c3ccsc3CCN2Cc2ccco2)[C@H](c2ccc(F)cc2)C1(C#N)C#N 962714979 SMPUNVJVCSWOCV-DGWZTRNLSA-N 459.546 5.160 30 1 JKEF CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCCC3)c2)cc1 1772611332 QTOTWHOJBSTHFU-MHZLTWQESA-N 487.665 6.854 30 1 JKEF CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C([C@@H]2C=C(C(C)C)CC[C@]2(C)O)=C1O 1857587588 MNJHIFATSBGZSH-JHOBJCJYSA-N 498.704 7.251 30 1 JKEF COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)cc1OC 1857765665 JKZGKHNMQSYQMJ-UKTHLTGXSA-N 451.906 5.271 30 1 JKEF C=C(C1CCCCC1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NCCc3ccccc3)[C@@H]2C1 2356350921 MLDKGCNWGKIVEF-SAVSGNLNSA-N 481.725 5.178 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]([C@](C)(O)CC=C[C@](C)(O)CO)CC[C@@]32C)[C@]1(C)CCC(=O)O 2356434996 MOVXCFOJIQLFPC-ZKCZXSGOSA-N 490.725 5.733 30 1 JKEF CCCCCCCC=CC=CC(=O)CCc1c(O)c2c(c(C(=O)O)c1O)C(=O)N(CCC(C)C)C2 2356482434 MTRQOGAXJIIUAW-UHFFFAOYSA-N 485.621 5.773 30 1 JKEF O=C(C=Cc1ccc(O)c(-c2cc(CCC(=O)c3ccccc3O)ccc2O)c1)c1ccccc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c1c(C)nc(C2CCCC2)c(C(=O)OCc2ccccc2)c1C#Cc1ccccc1 13672344 PIBYKUXSFCWFKA-UHFFFAOYSA-N 467.565 5.981 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 27104342 YUVRHNHDLXYOHO-SXZSLAQPSA-N 453.711 6.698 30 1 JKEF CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CS[C@@H](c2ccoc2)N1 38153068 KTZKLUIOWYKPLB-RSXGOPAZSA-N 450.733 7.361 30 1 JKEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C#Cc2cccc(C(C)(C)O)c2)C[C@@H](O)C[C@@H]1O 38791863 XNNCIMFABXVYGU-CHNBMPJASA-N 474.685 6.043 30 1 JKEF C[C@@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3ccc(-c4ccccc4)cc3)nn2)O1 40934860 CBWBXLFONIUAMB-CKBJTTGDSA-N 482.628 5.102 30 1 JKEF O=C1N/C(=N/c2nc(C34CC5CC(CC(C5)C3)C4)cs2)S/C1=C\c1cccc(Cl)c1 45372071 QLAIUBDOWFKMJK-LSCVHKIXSA-N 456.036 6.156 30 1 JKEF CCCCCCCCCCCCCCCCNc1ccc(C(=O)NCCS(=O)(=O)O)cc1 49589439 BILNUQCYDUNGEQ-UHFFFAOYSA-N 468.704 6.197 30 1 JKEF C=C1C[C@H]2C(=CC[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)O)[C@@H]12 49867506 BBMSARKIPIKXRC-CMXVFFOLSA-N 496.732 7.747 30 1 JKEF O=C(/C(=C\c1ccc(Cl)cc1)SCc1ccc(Cl)cc1)c1ccc(Br)cc1 64521270 OIZXAZZTMLYKQE-FYJGNVAPSA-N 478.238 7.913 30 1 JKEF O=C(CCC(F)(C(F)(F)F)C(F)(F)F)N1CCC(c2nc(-c3cccs3)no2)CC1 71316098 QZNVHFPUKNCHGK-UHFFFAOYSA-N 459.387 5.117 30 1 JKEF C[C@H](c1nnc(-c2cccc(F)c2)o1)N1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 82157299 TXEZPOOGKNDVQZ-BFUOFWGJSA-N 488.441 5.143 30 1 JKEF COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(C(F)(F)F)cc1 82230966 BTNVXXNRNBOOOT-CGBFJRLDSA-N 465.468 5.110 30 1 JKEF CCC/C=C/C(=O)CCc1cc(OC2CCCC2)c(O)c([C@H](CCOC)Cc2ccccc2)c1 85625153 CZFVHPGUKIBIRV-FQCFFEASSA-N 464.646 6.934 30 1 JKEF biogenic,in-vitro CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCC[C@H](O)CCCCCC 85857562 MBWYKVFQDJGFDD-GDLZYMKVSA-N 480.818 9.668 30 1 JKEF endogenous,in-man CCCCCCCCCC[C@@H](C)CCCCCCCCCCCCCC(=O)CCCCCC 100301008 YNYSRWCPCRALCK-WJOKGBTCSA-N 464.863 11.764 30 1 JKEF CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@@]3(C)CC[C@]2(C)[C@H](O)C1 100775520 FAIBWMGLHJMWQD-CETOICBDSA-N 456.711 6.319 30 1 JKEF endogenous,in-man O=C(NC(=O)c1c(F)cccc1F)Nc1c(F)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1F 103222644 AUVPWEUWQDPZSM-UHFFFAOYSA-N 480.233 5.494 30 1 JKEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(=O)OC)cc1 104096839 OGOBJTXOPCGYMG-HAKKQDSCSA-N 495.597 5.316 30 1 JKEF CON=C1C2[C@@H](c3ccccc3)N[C@H](c3ccccc3)C1[C@H](c1ccccc1)N[C@H]2c1ccccc1 169296060 VZXQRXSVPARIHR-ZRBGJJMDSA-N 473.620 6.393 30 1 JKEF CC[C@H]1[C@@H]2Nc3ccc(Cl)cc3[C@H](c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 195435681 BELDZSBSZPXYGY-HMNRDNJPSA-N 483.033 5.605 30 1 JKEF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccc(C#N)c2)cc1 199713820 VWNVBSZQFKBJLP-SANMLTNESA-N 478.552 5.516 30 1 JKEF CCCCCCCCCCCCC[C@H](C[C@H]1C[C@@H](O)C[C@]2(C[C@@H]3OC(=O)C=C[C@@H]3O2)O1)OC(C)=O 238755095 GLXWZXLWIAEWDJ-LZRWDICZSA-N 494.669 5.516 30 1 JKEF COC(C)(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3[C@H](O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 257375183 AEUOCNAZOMRXEC-XYVCYBRZSA-N 486.737 6.110 30 1 JKEF endogenous,in-man COC(=O)c1cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)[nH]c2cn1 586978939 MBJSPKRDZBGIBS-UHFFFAOYSA-N 484.741 5.273 30 1 JKEF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc(C#N)cc(Br)c3[nH]1)N2 587033626 ZBWIUWVBRQDWKA-UQDQQJHMSA-N 474.409 5.324 30 1 JKEF N#Cc1cc(Cl)c2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCOCC3)nc2c1 587237868 PFMPGZPZFWQXRT-UHFFFAOYSA-N 498.970 5.632 30 1 JKEF N#Cc1cccc(C[C@@]2(c3ccc(Cl)nc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587327112 DXCAIULOWQXVMC-XCZPVHLTSA-N 484.914 5.948 30 1 JKEF Cc1cccc(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C=O)c1 587880788 CJTFFCCIBDQKHH-UHFFFAOYSA-N 466.364 5.404 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nnn(C3CCCCC3)c2c(F)c1F 587896630 VGWYKHLZQFADSZ-UHFFFAOYSA-N 477.342 5.232 30 1 JKEF CC1(C)c2cc(C3CCN(C[C@@H]4CCOC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 653765616 SPZYZTLEYCXLDJ-IBGZPJMESA-N 453.586 5.126 30 1 JKEF N#Cc1cccc([C@@]2(Cc3ccccc3Br)c3ccc(F)cc3C[C@H]3CCCN32)c1 963102366 KAPCCHJZEDXXAL-BVAGGSTKSA-N 461.378 5.967 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12C=C(c1ccccc1)Oc1ccc(O)cc12 963197832 UAPNBZZRNNIDAI-MVSFAKPFSA-N 456.545 6.192 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 963206312 OSAKDMYLSJHMIT-KYJUHHDHSA-N 459.549 6.204 30 1 JKEF C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(C[C@H]3C)C[C@]2(CC1)N[C@H](C)Cc1c(OC)ccc(OC)c12 963610384 OYYJWCDJQBIYTP-OSWWOSAKSA-N 489.700 5.760 30 1 JKEF CCCCCc1ccc(-c2cn(-c3c(C#N)c4nc5ccccc5n4c4cc(F)ccc34)nn2)cc1 1857566866 GKSQZUHFWIZQAT-UHFFFAOYSA-N 474.543 6.632 30 1 JKEF Cc1ccc2oc(=O)cc([C@H]3OC4=C(C(=O)CCC4)[C@H]3c3cc(=O)oc4ccc(C)cc34)c2c1 1857620812 LMYVGXUTGCDGOX-IXCJQBJRSA-N 454.478 5.378 30 1 JKEF CCCCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 1857766015 JTXZMGINOFMHQM-UHFFFAOYSA-N 465.615 6.608 30 1 JKEF CC(=O)OCC1=C[C@@H]2[C@H](c3ccccc3)[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]2[C@@H](CC1)C2(C)C 2356457372 NMCLJUUJDGSLKY-VECRJCQHSA-N 478.629 5.799 30 1 JKEF C=C1C=C2[C@]3(CC[C@H](C[C@H](CO)Cc4ccccc4)C3)CC[C@H](C3CCCCC3)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356460380 RYHJGKNGEHUYEI-PYTCRUNHSA-N 486.784 8.779 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](C[C@@H]4OC(=O)C[C@H](O)[C@]5(C)[C@@H](C(=C)C)CC[C@@]3(C)[C@@H]45)[C@H]12 2356469826 BYCBJBLIOKGBPB-IIHFKPBESA-N 484.677 5.771 30 1 JKEF CCn1c2ccc(C(=O)c3ccc(Sc4ccccc4)cc3)cc2c2cc(C(C)=NC)ccc21 2356705225 AZLHVZRNXBQACK-UHFFFAOYSA-N 462.618 7.635 30 1 JKEF COc1c(C)cc(O)cc1CC=C(C)CC(=O)C=C(C)CCC=C(C)[C@@H](O)C[C@H]1OC1(C)C 2356801994 QYIQVNCFHYMPPQ-IZZNHLLZSA-N 456.623 5.758 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(C)C 2356827400 HQFKTWBTDSANPB-OUGXFCHNSA-N 498.704 6.148 30 1 JKEF CCCCCCCCN1C(=O)[C@H](CC(=O)NCc2ccc(C)o2)C[C@@]2(C(=O)OCC)CCC=C12 95567064 CYFKELZCTPDULW-ZBLYBZFDSA-N 472.626 5.031 30 3 JKEF COc1ccc(CCN(CCC[C@](C)(C#N)c2ccc(OC)c(OC)c2)C(C)C)cc1OC 27213347 VYLABSMQLHGDJB-HHHXNRCGSA-N 454.611 5.236 30 1 JKEF C/C=C/C=C/C(=O)O/N=C/[C@H]1C(C)=NN(c2ccc(Cl)cc2)[C@@H]1Sc1ccc(C)cc1 40862477 XIEKVXKJHSMJBD-AKEYIDBDSA-N 453.995 6.240 30 1 JKEF CCCCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2cc(OC)c(OC)c(OC)c2)N1 43574727 VMXKZYRCIOJXOK-CPJSRVTESA-N 466.688 5.453 30 1 JKEF CCCCCCCCCCCCCC(=O)O[C@H](c1ccccc1)c1nc([C@H](O)CCC)co1 44404770 KAZPNUKIWIFBGX-XNMGPUDCSA-N 457.655 7.842 30 1 JKEF Cc1ccc(S(=O)(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1 45365998 ZFXKPSCEKZNSDX-ALTZYDRJSA-N 491.653 5.958 30 1 JKEF C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OCC)cc1 45367483 XLNIYHRYFHFTEJ-UHFFFAOYSA-N 452.554 5.646 30 1 JKEF CCCCCCCCCCCCOC(=O)[C@H](CCCCN1C(=O)CCC1=O)N1CCCCC1=O 64539844 TUTUXKXHPYOMBX-QHCPKHFHSA-N 478.674 5.151 30 1 JKEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O 66074923 OQMPYUOYAANCFA-DAFODLJHSA-N 450.499 5.709 30 1 JKEF CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)c2O1 84728631 KLXDQWSDEVZNDI-FMIVXFBMSA-N 453.365 7.182 30 1 JKEF CCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O 84740111 BZKMHVODHDTANC-UHFFFAOYSA-N 496.668 6.205 30 1 JKEF C=C1C[C@H](O)[C@@]23CC[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3[C@@H]1C 96085479 QYROTRGSZYKHDK-WVDNJEOKSA-N 470.694 5.655 30 1 JKEF in-vitro Cc1ccc2nc(Oc3ccccc3)c(-c3c(C#N)c(N)n4c(nc5cc(C)ccc54)c3C#N)cc2c1 98083178 SXTMMSPSOWMVSQ-UHFFFAOYSA-N 480.531 6.437 30 1 JKEF CCCCCCCC[C@H](O)CCCCCC/C=C1\C[C@](CO)(COC(=O)C(C)(C)C)OC1=O 101322502 OEBCANQLXDGDBC-VGAOLJDLSA-N 468.675 5.632 30 1 JKEF CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(/C=N/OCc2ccccc2Cl)[C@]13C(=O)O 101499592 RMMRURYNLWIUFW-QSSPNRNESA-N 470.009 5.767 30 1 JKEF CCCCCCCCCCCCCCCC/C=C/OC[C@@H](O)CO[P@@](=O)(O)OCCN 210060256 KACDZDULGKPXHT-BIHRDVDLSA-N 465.612 5.841 30 1 JKEF in-vitro C=C1CCC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](Cc5cc(O)c(O)cc5O)[C@@H](C)CC[C@]4(C)[C@@H]3CC[C@@]12C 238772430 NTGCFKQRCCLICN-NTPMIIIASA-N 466.706 7.977 30 1 JKEF CCCCCCCCCCCCC[C@]1(CCCC(=O)OC)CC(=O)c2ccc(O)c(CCC)c2O1 587483450 WWXROEACEVWNCG-PMERELPUSA-N 488.709 8.093 30 1 JKEF C[C@@]1(c2ccc(C#N)cc2OCCC(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544471 DZRFXSQCSXGSLR-QPPBQGQZSA-N 469.415 5.472 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2c[nH]c3ccc(Br)cc23)N1 587688125 WJCHJSSSHSPCLE-GIPWTMENSA-N 477.175 5.523 30 1 JKEF C=CCOc1c(Cl)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587691757 HUZPBJVCEIBNFY-FKIZINRSSA-N 454.767 5.829 30 1 JKEF CCCCCCCC/C=C/CCCCCCCCCCCc1nc2ccc(OCCN(C)C)cc2[nH]1 587961013 RDVJFWVMOSKGBY-VAWYXSNFSA-N 497.812 9.254 30 1 JKEF COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O 653886895 FRJFNDVEWYMTEN-KFVIICPNSA-N 458.639 5.742 30 1 JKEF Cc1ccccc1[C@H](C#N)[C@]1(CCc2ccccc2)c2cccc(Br)c2CCN1C 963278573 BZVRYPZIIZADOA-BDYUSTAISA-N 459.431 6.381 30 1 JKEF O=C(/C=C/c1ccc2c(c1)c1ccccc1n2Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 1857745243 JUPDRWHDJZXWMZ-LZYBPNLTSA-N 456.372 8.046 30 1 JKEF COc1c(C(C)(C)C)cc(C(=O)C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C 2356284342 XUBRGNYUHLDDDU-UHFFFAOYSA-N 478.717 8.487 30 1 JKEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(-n2cc3[nH]ccc3c2C2CCCCC2)c1 2356360165 ZJRBRMCTSRDYSH-UHFFFAOYSA-N 476.617 6.842 30 1 JKEF C=C(CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)[C@H](C)CO 2356431395 ONNNLYSDSXGHFE-XCHBEVNASA-N 456.755 7.387 30 1 JKEF CC(=O)O[C@H](CCC(C)C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]21C 2356486365 OPFQQTJHHNTXGE-WKMGFJGQSA-N 498.704 6.456 30 1 JKEF COC(=O)C1=CC[C@@H]2[C@](C)(CC[C@@H]3[C@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]23COC(C)=O)[C@H]1C=O 2356556435 ASDDNTIFAUVZTF-MTHFZUBNSA-N 458.639 5.513 30 1 JKEF C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@H](C)[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356712316 YXSNMSCMEXMDCO-CXNAPPTHSA-N 482.793 9.152 30 1 JKEF COC(=O)[C@H](CCCC(C)C)[C@@H]1CC[C@@]2(C)[C@@]34CC[C@@H]5[C@H](CCC(=O)OC5(C)C)[C@@]3(CC[C@]12C)O4 2356725611 QZOCVNVHHORIMQ-QHCDZUHXSA-N 488.709 6.468 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1[C@H](O)C[C@]2(C)C3=CC[C@@H]4[C@](C)(CO)C(=O)CC[C@@]4(C)C3=CC[C@]12C)C(C)C 2356742149 WMGIVNDVJFWFEU-KJMIIAMJSA-N 498.704 5.717 30 1 JKEF CCCCCCC=CC[C@@H](CCC[C@@H](CC(=O)O)CC1(c2ccccc2)CCCC1)CCC(C)C 2356773070 PQVJBPGQGOKSBS-KYJUHHDHSA-N 482.793 10.119 30 1 JKEF Cc1nc2ccccc2c(=O)n1/N=C(\N=N\c1ccc(Cl)cc1)c1cccc(-c2ccco2)c1 18164241 KAVKTROKNWCJPQ-WYFCTXHTSA-N 467.916 6.612 30 1 JKEF C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C 32296808 BDDGVJIUYXJSOQ-QVIXGHOSSA-N 454.783 9.069 30 1 JKEF C=C1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 34073464 VPMTUSRUIJFRMW-XCYSCKFXSA-N 454.695 7.010 30 1 JKEF in-vivo CC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)c5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C 34480671 JZGAYHASUNFQDT-BDVCAQFBSA-N 450.550 5.618 30 1 JKEF O=C(C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(C(F)(F)F)ccc1C(F)(F)F 36177770 YOIAYYXMWTYUAI-UHFFFAOYSA-N 482.220 6.827 30 1 JKEF C#C[C@@H](O)/C=C/CCCCCCCCC/C=C\CCCCCCCCCCC[C@H](O)C#CC#CCO 36446836 XZPARIIPCPBWHJ-FVFJQCORSA-N 496.776 7.255 30 1 JKEF CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)N[C@@H](C)c2ccccc2)c2ccccc2)=C(C)C1=O 43260069 COEAZNMCIYUROY-OZXSUGGESA-N 457.614 6.403 30 1 JKEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccc(-c4ccccn4)s3)CC1)CC2 45226557 ORWUUXZCCLEGQT-UHFFFAOYSA-N 484.669 5.461 30 1 JKEF C=CCN(C)[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21 62260160 ZYVQPUIRRQVYOK-SANMLTNESA-N 488.031 6.500 30 1 JKEF N#Cc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1 95595798 VLNFUWCKPSFXST-UHFFFAOYSA-N 453.571 5.815 30 1 JKEF COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)cc1 100455494 WNTSGHAIDFSTAG-SUUDBTLLSA-N 494.591 5.964 30 1 JKEF CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@]34C[C@](C)(CC[C@]3(C)CC[C@@]21C)C(=O)O4 100779343 NCFVZZZXSIOSQB-GZOFUWHZSA-N 468.678 6.007 30 1 JKEF endogenous,in-man C=CCO[C@@H]1C2=C(CCCC2)C(=O)N1c1cc(OCc2cccc(Cl)c2)c(Cl)cc1F 103207268 MOTITAPCCORKAT-XMMPIXPASA-N 462.348 6.457 30 1 JKEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(C)cc1 103544760 BFGNZTWQKVWDFR-PCFVYYKNSA-N 461.558 5.395 30 1 JKEF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 103998910 GQBVDFGDLJLDAB-QWODIWHTSA-N 478.998 5.989 30 1 JKEF CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@@H]4C[C@@]2(CCOC(=O)c2cccs2)[C@@]13C(=O)O 169373006 MFDSRDLWUSFISB-QYFULWNOSA-N 456.604 5.220 30 1 JKEF COc1cccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)OC(=N)[C@@H]2C#N)c1OCc1ccc(F)cc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c1cccc(Br)c1)c1nc2cc(C#N)cc(Br)c2[nH]1 586982045 HLSZMDBWWOSYPC-HNNXBMFYSA-N 461.201 6.332 30 1 JKEF N#Cc1ccc(-c2c(-c3cccc(C(F)(F)F)c3)[nH]c3c2c(Br)cc2n[nH]cc23)cc1 587622778 SUVOHJAMBDTQDF-UHFFFAOYSA-N 481.275 7.031 30 1 JKEF CCCCCCCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587792795 LLNFYCUULDIRFE-GKVSMKOHSA-N 478.446 6.960 30 1 JKEF C=CCn1c2ccccc2n2nc(C)c([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c12 587799310 XWDGKVCLGJJKNY-LFPIHBKWSA-N 467.386 5.483 30 1 JKEF C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2C(C)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587840571 ZJWJEEKPPZKOMD-QFFLALLVSA-N 458.371 5.102 30 1 JKEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Oc2ccc(Br)cc2)cc1 587886259 NBNFRJUPEMMHPJ-UHFFFAOYSA-N 489.196 6.259 30 1 JKEF Cc1nc2c(Br)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2cc1O 587889476 XIFBQSOINNONCE-UHFFFAOYSA-N 478.173 5.029 30 1 JKEF CCCCCCCC/C=C\CCCCCCCCCCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587960481 PLNGUMVRUKACBW-KTKRTIGZSA-N 490.679 9.635 30 1 JKEF Cc1cc([C@]2(c3cnc(N=CN(C)C)s3)NCCc3ccc(F)c(C)c32)c(F)cc1Cl 962095947 YMXDJRCEVNZWTI-HSZRJFAPSA-N 460.981 5.351 30 1 JKEF CC(C)(C)C[C@]1(c2ccc(C#N)cc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963182923 RZDMQJPGWDPLRD-VGOFRKELSA-N 450.888 5.509 30 1 JKEF Cc1ccc([C@@]2(CC(=O)c3cccc(F)c3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(O)c1 963191458 OUWIHWQURULYEE-BHDXBOSCSA-N 490.578 6.479 30 1 JKEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12/C(=C\N1CCc3ccccc31)C(=O)c1ccccc12 963208397 SYUIJCFSEBKGAG-ZTZVSSQMSA-N 493.610 6.196 30 1 JKEF FC(F)(F)[C@@]1(C#CC2CC2)NC(=Nc2ccc(Cl)c(Cl)c2)Nc2ccc(Cl)cc21 1857602462 RVBDITSUSNBLOS-IBGZPJMESA-N 458.698 6.521 30 1 JKEF C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@]2(C)CC[C@]3(C)[C@H](C)CCC=C(C)C(=O)O)[C@@]1(C)CCC(=O)O 2356408135 VWVCKPPOIYPPOA-UBGXELIXSA-N 484.721 8.050 30 1 JKEF C=C(C)C(C)(C)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C 2356470208 SLFMBUBDOYEWDU-NASXCCEGSA-N 452.767 9.013 30 1 JKEF C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C=C4[C@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@]12C 2356558898 PFROKAUESVZIJA-YMFXRVJNSA-N 454.695 6.693 30 1 JKEF CC1(C)O[C@@H]1C(=O)C[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356627922 AMRCICCVHDCFMF-FMISNCKXSA-N 484.677 5.998 30 1 JKEF COc1cc(C)c(O)c(CC=C(C)CC(=O)C=C(C)CCC[C@H](C)C(=O)[C@@H](O)C=C(C)C)c1 2356766895 HBKSTRSDLUAESY-LVXARBLLSA-N 456.623 5.806 30 1 JKEF COc1cc(Nc2c(C#N)cnc3ccc(C#CCCN4CCN(C)CC4)cc23)c(Cl)cc1Cl 28888067 LRMUPDPLSIZCKY-UHFFFAOYSA-N 494.426 5.154 30 1 JKEF CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2C#N)cc1C 28897756 BDSNLFMNXLDPFX-QGZVFWFLSA-N 469.516 6.172 30 1 JKEF CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@@H]12 38147275 MPDGHEJMBKOTSU-UIRUBRHCSA-N 470.694 6.413 30 1 JKEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(F)(F)C(O)(CC)CC)C[C@@H](O)C[C@@H]1O 40718835 OUCLWOMRWNRDCS-PASYLXCSSA-N 480.680 6.730 30 1 JKEF CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CNC[C@@H]1c1ccc(F)cc1 64526938 WBJOWPKXMMRTNL-MOPGFXCFSA-N 476.436 5.355 30 1 JKEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C/C=C/CC(F)(F)C(F)(F)C(F)(F)F 64538997 KUMQDHQANMTOKO-IEPWSMHYSA-N 494.491 7.149 30 1 JKEF CCCCCCOc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)[C@H]2c2cccc(F)c2)c1 100455471 OMJRQQNFOIELET-ORDRXGECSA-N 473.544 6.411 30 1 JKEF CCCn1cc([C@H]2CC[C@H](N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(C#N)ccc21 101180820 MCPMBLGHBQTMIY-PSWAGMNNSA-N 465.645 6.253 30 1 JKEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C 101931542 SVAIRALHKRIGOT-CATRXYELSA-N 461.558 5.777 30 1 JKEF ON=C1C2[C@@H](c3ccccc3)N[C@H](c3ccccc3)C1[C@H](c1ccccc1)N[C@H]2c1ccccc1 102399630 ULQVDLVYENIOIZ-GEKRJRFOSA-N 459.593 6.221 30 1 JKEF CC1=C(/C(O)=N/c2ccccc2C(F)(F)F)[C@H](c2sccc2C)C2=C(O)CC(C)(C)CC2=N1 103920669 UQEWSSQHBVVSAH-NRFANRHFSA-N 474.548 7.808 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(CO)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@]43C)[C@H]12 119396698 YTLCVRQYWKFDSE-KEBLMGATSA-N 458.727 5.968 30 1 JKEF endogenous,in-man CCCCCCCCCCCCCCCC[C@@H](C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCC 136833862 XAFPRWYKXXBKSF-BMPTZRATSA-N 492.961 13.467 30 1 JKEF N#C[C@@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc[n+](Cc2ccc(Cl)cc2Cl)cc1 169730377 UDMCKYLSRMUTNW-GHTZIAJQSA-N 477.327 5.077 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 255221956 JWDDEDFQFOCWRN-KVWPVMAKSA-N 486.693 6.154 30 1 JKEF C=C(C)C(C)(C)[C@H](C)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C 257394820 CGINCLVPUDBIKV-OCZFQFRUSA-N 468.810 9.217 30 1 JKEF endogenous,in-man C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C(C)C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)OC 299847491 RHWKKLZWBBIZLH-KXOOIEQLSA-N 486.737 7.518 30 1 JKEF CCCCCCCCC#CCCCCCCCC(=O)OC[C@]1(CO)C/C(=C\CC(C)C)C(=O)O1 299865412 NSAORZLENDLHHH-MZXOZGJISA-N 476.698 6.665 30 1 JKEF N#Cc1cc(Br)c2nc(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)[nH]c2c1 587031754 UWZPONWWRULESQ-UHFFFAOYSA-N 497.805 6.320 30 1 JKEF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cc(Cl)c(OC(F)(F)F)cc2[nH]1 587092118 RNINZLXZCAPHLH-UHFFFAOYSA-N 479.686 6.137 30 1 JKEF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587147590 VHFQQJAEQLCCIH-UHFFFAOYSA-N 455.367 5.633 30 1 JKEF CCCCCCCCOc1cc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c2cc1Br 587248814 FNDNTRDXTUWCAN-UHFFFAOYSA-N 460.372 6.012 30 1 JKEF N#Cc1ccc([C@]2(c3cccc(Cl)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587335812 WWFKXIBKAPPFOG-IXCJQBJRSA-N 469.899 6.359 30 1 JKEF CCOc1ccc(C=Nc2ccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2)cc1 587341052 WJUIFKVZHSXUQI-IGYGKHONSA-N 495.550 6.955 30 1 JKEF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(F)(F)F)cc1C 587626280 SFITVVYQXMXOKS-UHFFFAOYSA-N 453.304 7.234 30 1 JKEF C=C(C)[C@@]1(c2ccccc2NC(=O)OC(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587742036 JCOFHLACZGULPW-OWJWWREXSA-N 475.402 6.289 30 1 JKEF O=C(O)/C=C/c1ccccc1OCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882164 NJXMRLCYIVKRSG-ACCUITESSA-N 494.374 5.381 30 1 JKEF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1ccc(B2OC(C)(C)C(C)(C)O2)s1 961745909 BSKSVGKZGZWPAS-QHCPKHFHSA-N 496.482 5.288 30 1 JKEF CC(C)[C@@]1(CB2OC(C)(C)C(C)(C)O2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964724 ZBRYUTHRLOSNJK-HSZRJFAPSA-N 453.354 5.300 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ccc(F)cc1)c1cccc(C2OCCO2)c1 963204605 MMGRXPYJHRFZBT-CDZUIXILSA-N 490.578 6.286 30 1 JKEF CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)cc1-c1ccoc1 1772611279 NMEBVUQSNWLGEQ-QHCPKHFHSA-N 465.431 5.971 30 1 JKEF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1cc(Br)cc(/C=N/O)c1O)CC2 1772627563 ATTJCTMRSXTGEF-OGCGYOKDSA-N 497.389 5.128 30 1 JKEF CCCCCCCCCCCN(CCCCCCCCCCC)C(=O)[C@@H](N)CCCCN 1857538152 BKJGHYKQYVAWDS-MHZLTWQESA-N 453.800 7.333 30 1 JKEF O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CCCC1 1857619734 BANKSZZTXXTYRE-UHFFFAOYSA-N 470.406 5.381 30 1 JKEF CCOc1nc([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(-c2cccnc2)c1C#N 1857635193 XDDRTXOOFONQOA-UGFYARCSSA-N 497.683 6.821 30 1 JKEF Cc1c(-c2ccc(C#N)cc2)nnc(N2CCC(NC(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1C 1857638580 LPBFYGWAIMGXTJ-UHFFFAOYSA-N 497.496 5.189 30 1 JKEF CCCCCCCOc1ccc(-c2oc3cc(OCCCCCCC)cc(O)c3c(=O)c2O)cc1 1911576862 VXRBIKQLVHGULS-UHFFFAOYSA-N 482.617 7.570 30 1 JKEF C=C(CC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@]34O[C@@]3(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1C[C@H]4O)C(C)C 2356329484 GFDDRRFCCFHKFF-BBRCSQKHSA-N 458.727 6.517 30 1 JKEF CC[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H](C2=C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCOC(C)=O 2356333685 UQSMZCYYNIALNN-ZOSFOALVSA-N 474.682 5.248 30 1 JKEF COC(=O)C[C@]12C(=O)C=C(CC=C(C)CCC=C(C)C)C(=O)[C@@H]1CC=C(C)[C@H]2CC=C(C)C 2356448652 KQRHISQZMXFNKQ-BEYSDYMESA-N 452.635 6.636 30 1 JKEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1CC3 2356575758 ABZNYECDEMYHLM-NWWRPSGTSA-N 484.765 8.021 30 1 JKEF C=C(C)[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)CCC(C)(C)C[C@@H]4[C@]3(C)CC[C@@H]2[C@@]1(C)CCC(=O)OC 2356614679 DSFMIUNZXJFQRC-HQTYGAKNSA-N 454.739 8.517 30 1 JKEF C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC=CS(=O)(=O)C(C)(C)C)=CC[C@H]23)C[C@H](O)C[C@H]1O 2356648848 RFQHCLMGLJGZNV-BXARPSOCSA-N 474.707 5.801 30 1 JKEF C=C[C@](C)(C=C[C@H](C)CC[C@H](C)C(=C)CC[C@H](C)C(=C)C)CC[C@@H](C)C1=CC(C)(C)[C@H](C)CC1 2356677116 IBJRNORNAWSUOG-DFWFTUAXSA-N 466.838 11.135 30 1 JKEF C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@]12C 2356708682 YHXXNDOLRAINOS-WULIKXIOSA-N 470.738 7.480 30 1 JKEF CC(C)[C@@H](C)[C@@]1(C)C[C@H]1[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O 2356721548 ILNLAZZDTZFCBE-RRZADJGESA-N 472.710 5.001 30 1 JKEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@](C)(O)C=CC(=O)C(C)(C)O)[C@@]4(C)CC[C@@H]32)C1 2356807442 XTMVHQSXMHCTEB-VUKMLMAOSA-N 472.666 5.144 30 1 JKEF CSc1ncnc2c1ncn2CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254018068 ROIIRSXXBFLNGZ-DUBGGPTDSA-N 478.662 5.265 30 3 JKEF CC(C)c1cccc(C(C)C)c1N/C(O)=N/S(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 13747415 OYXPASODCBLWQR-UHFFFAOYSA-N 459.656 6.863 30 1 JKEF CC(C)[C@](C#N)(CCCN1CCN(CCOc2cccc3ccccc23)CC1)c1ccccc1 22927346 PZINYZDRRNIWJO-SSEXGKCCSA-N 455.646 5.734 30 1 JKEF c1ccc([C@H](CCC/N=C(/NCCCc2c[nH]cn2)NC2CCCCC2)c2ccccn2)cc1 26180509 HUIGNMKFYBTAHZ-SANMLTNESA-N 458.654 5.218 30 1 JKEF C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)OC 26720465 BDDXSALGPIOQII-RSUIOEQVSA-N 454.739 8.373 30 1 JKEF C[C@@H](CC[C@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C(C)(C)O)OCCC[C@H]4[C@]3(C)CC[C@@]12C 40865981 WWWOCVBEDWYMAJ-CHAFTWNYSA-N 460.743 7.149 30 1 JKEF CCCCCCCCC/C=C/CCCCCCCNC(=O)[C@@H]1CS[C@H]([C@H](C)c2ccccc2)N1 42919919 IYMZWMQYPGJDGK-ZEGWQQFXSA-N 486.810 7.975 30 1 JKEF N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)Nc3ccnc4ccccc34)CC1)C2 45202584 UTABQTNXXKDGMG-UHFFFAOYSA-N 453.590 5.235 30 1 JKEF COc1ccc(-c2c(C#N)c(OC)nc(-c3ccc(Cl)cc3)c2SC2CCCCC2)cc1 49052249 WHCYRAIFIXQCOC-UHFFFAOYSA-N 465.018 7.383 30 1 JKEF C=CCN[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21 62260156 VCWFFSIHQLCFHS-VWLOTQADSA-N 474.004 6.158 30 1 JKEF Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OCc2ccccc2)c2c1NC(C)(C)[C@H](O)[C@H]2C 66077744 YENJQTUDPVMEAA-CJJDCIQDSA-N 453.586 6.363 30 1 JKEF C#CCN(C)Cc1cc2cc(OCCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C 72316995 FGYIUWXDEDSRJR-UHFFFAOYSA-N 457.662 5.705 30 1 JKEF CCN(Cc1ccccc1)C(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82158960 WZJBDGOQEQUTLK-NHCUHLMSSA-N 453.590 5.160 30 1 JKEF O=C1C[C@H](c2ccc(C(F)(F)F)cc2)CC2=C1C(=O)[C@H]1CC(Cl)=CC=C1N2Cc1ccccc1 84541444 LOGZNNKVHKBWEB-NQIIRXRSSA-N 483.917 6.517 30 1 JKEF COc1ccc([C@@H]2CC3=NC(C)=C(/C(O)=N/c4cccc(C)n4)[C@@H](c4ccccn4)C3=C(O)C2)cc1 103931419 RYFAZTZDPUYGLX-PIIWDFAUSA-N 480.568 6.284 30 1 JKEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(Br)s2)/C1=C(\O)OCCOC(C)C 104078139 XCEWZSTXBKICQI-QOJBNDRUSA-N 482.440 5.923 30 1 JKEF CCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)CCC[C@@H](C)CC 136832371 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OKVCFMJPTWZDIX-UHFFFAOYSA-N 461.978 6.137 30 1 JKEF N#Cc1nc2nc(-c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)cc3)CC4)[nH]c2nc1C#N 587074560 BGBFVFAYSMZJKY-PTNGSMBKSA-N 459.900 5.452 30 1 JKEF CCCCCCCCOc1cc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2cc1Br 587088628 QTHFAYDVMWZXQX-HNNXBMFYSA-N 470.402 6.814 30 1 JKEF N#Cc1cc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2cc1C(F)(F)F 587171218 MZZSKGANPNWFFH-UHFFFAOYSA-N 494.857 5.714 30 1 JKEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)c3nc4cccc5c4c(c3C[C@@H]12)-c1ccccc1C5=O 587206491 DVLGHDVHVSRFOP-MWOWZFKASA-N 487.599 6.171 30 1 JKEF CCC#CCOc1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540854 RHUXVINNCOTKCS-RCZVLFRGSA-N 479.326 5.650 30 1 JKEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)/C=C/c2ccccc2)(C(F)(F)F)N1 587707845 XMCSTTUFXVPUGM-UZLVFTIQSA-N 456.277 5.553 30 1 JKEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(C(F)(F)F)ccc2C(F)(F)F)N1 587715252 XPPPMHIVFPURNH-XYZCENFISA-N 470.226 6.424 30 1 JKEF CCc1c(C#N)c(S)nc2c1[C@@]1(CC(C)(C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587842477 FNOSYXGHSUCTJO-SPSFWMDKSA-N 474.443 5.456 30 1 JKEF C=CCc1ccc(O[C@@H](C)C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c(OC)c1 587862392 MHSNARDWDDNFFT-HNNXBMFYSA-N 460.452 5.422 30 1 JKEF CC(=O)Nc1ccc(/C=C2\C(=O)c3ccccc3[C@@]23NC2(CC2)Cc2ccc(Br)cc23)cc1 961327769 UZTWPZFWNYMDTN-GVZDMDPYSA-N 499.408 5.609 30 1 JKEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)NCCc2cc(-c3ccccc3)ccc21 962664413 NYGSFDUULJSOAV-NWJQBZFTSA-N 493.735 7.863 30 1 JKEF Cc1ccc(-n2c(C)cc([C@]3(CC#N)N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)c2C)cc1C 962699423 OCPJYUZQENCUBG-RSXGOPAZSA-N 499.508 5.625 30 1 JKEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc2c(c1)CCN2Cc1ccccc1 963195687 VBWDQOLZLLHYNF-AJQTZOPKSA-N 455.605 6.462 30 1 JKEF COc1ccc([C@]2(c3cc(C)ccn3)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c(OC)c1 963209413 WRQQFCFTGLXXPM-IZEXYCQBSA-N 475.592 5.822 30 1 JKEF C=CCOc1ccc2c(c1)nc([C@H](C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1C(F)(F)F 1772618155 KHBCORYYYNXHEB-OAQYLSRUSA-N 492.585 8.019 30 1 JKEF CCN(Cc1ccc(N(C)C)cc1)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O 1772628010 YGYWUZSCFVLJRX-MUXKCCDJSA-N 488.584 5.114 30 1 JKEF C[C@]12CC[C@@H]3c4cc(C(=O)/C=C/c5ccc(Cl)cc5Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 1857602830 KXMJXSAWYNUWCX-UVJAMHJPSA-N 471.424 6.812 30 1 JKEF CCCCCCCCn1c(-c2cc(-c3ccc(Cl)cc3Cl)[nH]c(=N)n2)nc2ccccc21 1857772685 OSFBFFIOGCJNAB-UHFFFAOYSA-N 468.432 7.240 30 1 JKEF C=C(CO)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H]([C@H](C)Cc4cc(C)co4)[C@]3(C)CC[C@]23C[C@@]13CCC(=O)O 2356561395 BMUQIRNIOOTLBR-ODONJMQNSA-N 468.678 6.799 30 1 JKEF C=C(CC[C@H](C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(CC[C@]12C)[C@@H]1CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)C 2356569837 STHGBASTHDZMLT-ZTVJATEZSA-N 472.710 6.371 30 1 JKEF C[C@@H](C=CC[C@@H](C)COS(=O)(=O)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356653444 KDUVNRKZGYTTJS-ZUAOQMJMSA-N 494.694 5.143 30 1 JKEF CC1(C)CCC[C@]2(C)[C@H]1[C@H](O)C[C@]1(C)[C@@H]2[C@@H](O)C[C@H]2[C@@]1(C=O)CC[C@@H]1[C@H](C(C)(C)O)CC[C@]12C 2356722459 HNKBWPYYJWLMQY-YIKANNGESA-N 474.726 5.369 30 1 JKEF COc1cc(C)c(O)c(CC=C(C)CC(=O)C=C(C)CCC[C@@H](C)[C@H](O)C(=O)C=C(C)C)c1 2356732931 HTVAGPUQOOAAEN-PIKZIKFNSA-N 456.623 5.806 30 1 JKEF CCCC=CC=CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(OC(C)=O)C[C@H](C)C[C@H]3C=C1C)C2(C)C 2356746050 QMRKXLOQGULAJP-ZUGDKFTMSA-N 482.661 6.296 30 1 JKEF COc1ccc(CN2C=C3C(=O)[C@@](C)(OC(=O)C4CCCC4)C(=O)C=C3C=C2c2ccsc2)cc1 13817288 FHPXQTUDJBILCK-NDEPHWFRSA-N 489.593 5.068 30 3 JKEF